Entering Link 1 = C:\G09W\l1.exe PID= 6068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 02-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicexofreeze.ch k --------------------------------------------- # 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; ----------------- Maleic exo freeze ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55652 -0.43257 0.00304 C 0.37562 -0.24487 0.00321 C -0.49488 2.16326 0.00321 C -2.10046 1.07213 0.00441 H -1.92982 -0.97926 -0.90016 H -2.73817 1.25436 -0.89788 C 0.87412 0.48703 -1.23985 H 1.50233 -0.20672 -1.85472 C 0.35576 1.91905 -1.24023 H 0.39493 2.85399 -1.85532 H -0.87597 3.21752 0.00325 H 0.7567 -1.29912 0.00322 C 0.36474 1.91732 1.25708 H -0.15317 2.27828 2.12101 H 1.29633 2.43421 1.15784 C 0.87874 0.49368 1.25741 H 0.46516 0.03517 2.13126 H 1.94664 0.44058 1.29824 C -2.06993 -1.18576 1.2443 O -1.80258 -2.31525 1.65214 O -3.1182 -0.13391 2.03114 C -2.97525 1.32216 1.24692 O -3.5838 2.33252 1.59679 The following ModRedundant input section has been read: B 1 2 F B 3 4 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9412 Frozen ! ! R2 R(1,4) 1.6 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,19) 1.54 estimate D2E/DX2 ! ! R5 R(2,7) 1.5262 estimate D2E/DX2 ! ! R6 R(2,12) 1.121 estimate D2E/DX2 ! ! R7 R(2,16) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.9412 Frozen ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,11) 1.121 estimate D2E/DX2 ! ! R11 R(3,13) 1.54 estimate D2E/DX2 ! ! R12 R(4,6) 1.1198 estimate D2E/DX2 ! ! R13 R(4,22) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.1198 estimate D2E/DX2 ! ! R15 R(7,9) 1.5229 estimate D2E/DX2 ! ! R16 R(9,10) 1.1198 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.5136 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,20) 1.2303 estimate D2E/DX2 ! ! R23 R(19,21) 1.6806 estimate D2E/DX2 ! ! R24 R(21,22) 1.66 estimate D2E/DX2 ! ! R25 R(22,23) 1.2303 estimate D2E/DX2 ! ! A1 A(2,1,4) 104.3259 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.2756 estimate D2E/DX2 ! ! A3 A(2,1,19) 112.274 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2724 estimate D2E/DX2 ! ! A5 A(4,1,19) 110.2386 estimate D2E/DX2 ! ! A6 A(5,1,19) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,7) 111.801 estimate D2E/DX2 ! ! A8 A(1,2,12) 104.3247 estimate D2E/DX2 ! ! A9 A(1,2,16) 111.815 estimate D2E/DX2 ! ! A10 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A11 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A12 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.8104 estimate D2E/DX2 ! ! A14 A(4,3,11) 104.3256 estimate D2E/DX2 ! ! A15 A(4,3,13) 111.8025 estimate D2E/DX2 ! ! A16 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A17 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A18 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 104.3248 estimate D2E/DX2 ! ! A20 A(1,4,6) 110.2395 estimate D2E/DX2 ! ! A21 A(1,4,22) 110.2726 estimate D2E/DX2 ! ! A22 A(3,4,6) 112.2746 estimate D2E/DX2 ! ! A23 A(3,4,22) 112.2757 estimate D2E/DX2 ! ! A24 A(6,4,22) 107.4686 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A27 A(8,7,9) 140.6545 estimate D2E/DX2 ! ! A28 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A29 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A30 A(7,9,10) 140.6499 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4712 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4712 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.874 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A35 A(14,13,16) 118.7831 estimate D2E/DX2 ! ! A36 A(15,13,16) 99.1328 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.874 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4712 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4712 estimate D2E/DX2 ! ! A40 A(13,16,17) 105.7816 estimate D2E/DX2 ! ! A41 A(13,16,18) 112.6822 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A43 A(1,19,20) 130.0733 estimate D2E/DX2 ! ! A44 A(1,19,21) 106.2131 estimate D2E/DX2 ! ! A45 A(20,19,21) 123.7076 estimate D2E/DX2 ! ! A46 A(19,21,22) 105.9079 estimate D2E/DX2 ! ! A47 A(4,22,21) 106.7185 estimate D2E/DX2 ! ! A48 A(4,22,23) 130.0733 estimate D2E/DX2 ! ! A49 A(21,22,23) 122.9163 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -61.3626 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9495 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 61.2546 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 58.0474 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -60.6405 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3354 estimate D2E/DX2 ! ! D7 D(19,1,2,7) 179.2689 estimate D2E/DX2 ! ! D8 D(19,1,2,12) 60.581 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -58.1139 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0665 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 120.8041 estimate D2E/DX2 ! ! D12 D(2,1,4,22) -120.6896 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.69 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0476 estimate D2E/DX2 ! ! D15 D(5,1,4,22) 118.5539 estimate D2E/DX2 ! ! D16 D(19,1,4,3) 120.8035 estimate D2E/DX2 ! ! D17 D(19,1,4,6) -118.4589 estimate D2E/DX2 ! ! D18 D(19,1,4,22) 0.0474 estimate D2E/DX2 ! ! D19 D(2,1,19,20) -58.351 estimate D2E/DX2 ! ! D20 D(2,1,19,21) 120.7589 estimate D2E/DX2 ! ! D21 D(4,1,19,20) -174.2 estimate D2E/DX2 ! ! D22 D(4,1,19,21) 4.9099 estimate D2E/DX2 ! ! D23 D(5,1,19,20) 65.59 estimate D2E/DX2 ! ! D24 D(5,1,19,21) -115.3001 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -115.3372 estimate D2E/DX2 ! ! D26 D(1,2,7,9) 64.6311 estimate D2E/DX2 ! ! D27 D(12,2,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D29 D(16,2,7,8) 120.4901 estimate D2E/DX2 ! ! D30 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D31 D(1,2,16,13) -64.6806 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 51.0754 estimate D2E/DX2 ! ! D33 D(1,2,16,18) 171.0754 estimate D2E/DX2 ! ! D34 D(7,2,16,13) 59.4837 estimate D2E/DX2 ! ! D35 D(7,2,16,17) 175.2398 estimate D2E/DX2 ! ! D36 D(7,2,16,18) -64.7602 estimate D2E/DX2 ! ! D37 D(12,2,16,13) 179.9739 estimate D2E/DX2 ! ! D38 D(12,2,16,17) -64.27 estimate D2E/DX2 ! ! D39 D(12,2,16,18) 55.73 estimate D2E/DX2 ! ! D40 D(9,3,4,1) 61.2572 estimate D2E/DX2 ! ! D41 D(9,3,4,6) -58.112 estimate D2E/DX2 ! ! D42 D(9,3,4,22) -179.3332 estimate D2E/DX2 ! ! D43 D(11,3,4,1) 179.9513 estimate D2E/DX2 ! ! D44 D(11,3,4,6) 60.5821 estimate D2E/DX2 ! ! D45 D(11,3,4,22) -60.6391 estimate D2E/DX2 ! ! D46 D(13,3,4,1) -61.3621 estimate D2E/DX2 ! ! D47 D(13,3,4,6) 179.2687 estimate D2E/DX2 ! ! D48 D(13,3,4,22) 58.0475 estimate D2E/DX2 ! ! D49 D(4,3,9,7) -64.6878 estimate D2E/DX2 ! ! D50 D(4,3,9,10) 115.3444 estimate D2E/DX2 ! ! D51 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D52 D(11,3,9,10) 0.0 estimate D2E/DX2 ! ! D53 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D54 D(13,3,9,10) -120.4901 estimate D2E/DX2 ! ! D55 D(4,3,13,14) -67.498 estimate D2E/DX2 ! ! D56 D(4,3,13,15) 172.502 estimate D2E/DX2 ! ! D57 D(4,3,13,16) 64.6346 estimate D2E/DX2 ! ! D58 D(9,3,13,14) 168.3318 estimate D2E/DX2 ! ! D59 D(9,3,13,15) 48.3318 estimate D2E/DX2 ! ! D60 D(9,3,13,16) -59.5356 estimate D2E/DX2 ! ! D61 D(11,3,13,14) 47.84 estimate D2E/DX2 ! ! D62 D(11,3,13,15) -72.16 estimate D2E/DX2 ! ! D63 D(11,3,13,16) 179.9725 estimate D2E/DX2 ! ! D64 D(1,4,22,21) -5.057 estimate D2E/DX2 ! ! D65 D(1,4,22,23) -178.8693 estimate D2E/DX2 ! ! D66 D(3,4,22,21) -120.9273 estimate D2E/DX2 ! ! D67 D(3,4,22,23) 65.2604 estimate D2E/DX2 ! ! D68 D(6,4,22,21) 115.1323 estimate D2E/DX2 ! ! D69 D(6,4,22,23) -58.68 estimate D2E/DX2 ! ! D70 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D71 D(2,7,9,10) -179.9961 estimate D2E/DX2 ! ! D72 D(8,7,9,3) -179.9954 estimate D2E/DX2 ! ! D73 D(8,7,9,10) -0.0432 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.045 estimate D2E/DX2 ! ! D75 D(3,13,16,17) -118.0212 estimate D2E/DX2 ! ! D76 D(3,13,16,18) 122.4048 estimate D2E/DX2 ! ! D77 D(14,13,16,2) 127.1297 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 9.0636 estimate D2E/DX2 ! ! D79 D(14,13,16,18) -110.5105 estimate D2E/DX2 ! ! D80 D(15,13,16,2) -114.6071 estimate D2E/DX2 ! ! D81 D(15,13,16,17) 127.3268 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 7.7527 estimate D2E/DX2 ! ! D83 D(1,19,21,22) -7.7507 estimate D2E/DX2 ! ! D84 D(20,19,21,22) 171.4305 estimate D2E/DX2 ! ! D85 D(19,21,22,4) 7.7979 estimate D2E/DX2 ! ! D86 D(19,21,22,23) -177.8407 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 -1.556524 -0.432568 0.003044 2 6 0 0.375625 -0.244871 0.003214 3 6 0 -0.494881 2.163260 0.003214 4 6 0 -2.100462 1.072135 0.004408 5 1 0 -1.929816 -0.979265 -0.900159 6 1 0 -2.738169 1.254357 -0.897876 7 6 0 0.874122 0.487034 -1.239850 8 1 0 1.502329 -0.206721 -1.854716 9 6 0 0.355758 1.919047 -1.240232 10 1 0 0.394933 2.853988 -1.855322 11 1 0 -0.875969 3.217515 0.003246 12 1 0 0.756701 -1.299122 0.003216 13 6 0 0.364737 1.917317 1.257076 14 1 0 -0.153173 2.278280 2.121005 15 1 0 1.296334 2.434212 1.157843 16 6 0 0.878743 0.493683 1.257412 17 1 0 0.465163 0.035169 2.131263 18 1 0 1.946644 0.440576 1.298242 19 6 0 -2.069928 -1.185756 1.244303 20 8 0 -1.802579 -2.315251 1.652136 21 8 0 -3.118197 -0.133912 2.031145 22 6 0 -2.975254 1.322162 1.246915 23 8 0 -3.583802 2.332519 1.596788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.804534 2.560640 0.000000 4 C 1.600000 2.804552 1.941248 0.000000 5 H 1.119821 2.582727 3.570796 2.248466 0.000000 6 H 2.248034 3.571464 2.582713 1.119818 2.375396 7 C 2.880711 1.526235 2.495819 3.276990 3.182372 8 H 3.585926 2.173206 3.613525 4.251107 3.645219 9 C 3.276073 2.495815 1.526232 2.880868 3.706712 10 H 4.250077 3.613510 2.173253 3.586166 4.583734 11 H 3.712986 3.681658 1.121018 2.470231 4.420373 12 H 2.470208 1.121010 3.681650 3.712982 2.852327 13 C 3.284174 2.499468 1.540000 2.891490 4.278881 14 H 3.715353 3.336309 2.148263 3.118766 4.784923 15 H 4.206042 3.059143 2.148263 3.837172 5.127888 16 C 2.891696 1.540000 2.499468 3.283334 3.835712 17 H 2.972425 2.148263 3.158963 3.490163 3.994311 18 H 3.835636 2.148263 3.256652 4.295571 4.677163 19 C 1.540000 2.899361 3.903458 2.576110 2.158932 20 O 2.514864 3.427825 4.948341 3.778640 2.883618 21 O 2.577055 4.041238 4.033769 2.568657 3.274052 22 C 2.576643 3.902663 2.899394 1.540000 3.316539 23 O 3.780949 4.985928 3.479879 2.514864 4.465235 6 7 8 9 10 6 H 0.000000 7 C 3.708689 0.000000 8 H 4.586077 1.119822 0.000000 9 C 3.182986 1.522945 2.492209 0.000000 10 H 3.645799 2.492167 3.254883 1.119814 0.000000 11 H 2.851982 3.473274 4.564397 2.179314 2.280706 12 H 4.421124 2.179301 2.280617 3.473259 4.564357 13 C 3.835539 2.922296 3.935594 2.497324 3.250428 14 H 4.104177 3.944520 4.972150 3.418475 4.055001 15 H 4.679236 3.117482 4.011543 2.626945 3.172995 16 C 4.278544 2.497275 3.250349 2.922909 3.936270 17 H 4.574214 3.425760 4.125804 3.863670 4.882984 18 H 5.237618 2.755788 3.249239 3.340755 4.263487 19 C 3.315061 4.199604 4.829436 4.657968 5.657097 20 O 4.485531 4.835401 5.259879 5.563586 6.622110 21 O 3.263568 5.198422 6.037755 5.194700 6.031107 22 C 2.158920 4.658233 5.657415 4.199740 4.829961 23 O 2.846204 5.596911 6.650514 4.872347 5.293328 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.191337 3.474374 0.000000 14 H 2.426829 4.255667 1.070000 0.000000 15 H 2.581774 3.944889 1.070000 1.747303 0.000000 16 C 3.474364 2.191358 1.513584 2.235046 1.987448 17 H 4.056404 2.528619 2.077684 2.326798 2.719154 18 H 4.165999 2.473783 2.164460 2.909179 2.101713 19 C 4.728061 3.089172 3.944213 4.054886 4.944023 20 O 5.847131 3.209574 4.771578 4.903152 5.692537 21 O 4.513538 4.526041 4.115526 3.823364 5.181313 22 C 3.089672 4.727093 3.392618 3.105211 4.414867 23 O 3.264192 5.879477 3.984816 3.470873 4.900892 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 C 3.393427 2.950261 4.333672 0.000000 20 O 3.903255 3.301013 4.666529 1.230269 0.000000 21 O 4.119231 3.588743 5.149738 1.680585 2.575411 22 C 3.942053 3.778213 5.000491 2.666322 3.843195 23 O 4.838471 4.685893 5.852726 3.846338 4.977709 21 22 23 21 O 0.000000 22 C 1.660000 0.000000 23 O 2.547299 1.230269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372992 0.792605 -0.908377 2 6 0 -1.306505 1.261955 -0.055480 3 6 0 -1.269739 -1.298122 -0.016352 4 6 0 0.396595 -0.807015 -0.882719 5 1 0 0.432066 1.164654 -1.962934 6 1 0 0.467993 -1.210167 -1.925006 7 6 0 -2.505432 0.714019 -0.824722 8 1 0 -3.114569 1.565383 -1.222381 9 6 0 -2.483145 -0.808595 -0.802096 10 1 0 -3.067282 -1.688791 -1.173609 11 1 0 -1.253637 -2.418893 0.000811 12 1 0 -1.322582 2.382719 -0.072617 13 6 0 -1.348707 -0.753629 1.422012 14 1 0 -0.622391 -1.249528 2.031479 15 1 0 -2.327034 -0.931081 1.817344 16 6 0 -1.369768 0.759632 1.398917 17 1 0 -0.489999 1.070937 1.922363 18 1 0 -2.234107 1.167645 1.879900 19 6 0 1.589781 1.355571 -0.150688 20 8 0 1.877520 2.517415 0.133720 21 8 0 2.527467 0.029795 0.282240 22 6 0 1.628211 -1.310117 -0.107084 23 8 0 2.008243 -2.458549 0.117064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1029163 0.7590775 0.5594678 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.1072962897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.467050811 A.U. after 17 cycles Convg = 0.5283D-08 -V/T = 2.0066 ********************************************************************** 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 -- -20.50420 -20.49979 -20.48835 -11.37582 -11.37269 Alpha occ. eigenvalues -- -11.25915 -11.25842 -11.24921 -11.24815 -11.24789 Alpha occ. eigenvalues -- -11.24687 -11.19039 -11.18907 -1.42999 -1.42490 Alpha occ. eigenvalues -- -1.27069 -1.16194 -1.06629 -1.03080 -1.02298 Alpha occ. eigenvalues -- -0.93429 -0.85258 -0.83411 -0.76071 -0.74324 Alpha occ. eigenvalues -- -0.71142 -0.70047 -0.68241 -0.66477 -0.63242 Alpha occ. eigenvalues -- -0.61967 -0.60408 -0.59933 -0.59244 -0.57247 Alpha occ. eigenvalues -- -0.56346 -0.55015 -0.54165 -0.52627 -0.50491 Alpha occ. eigenvalues -- -0.47609 -0.45531 -0.45177 -0.43486 -0.42861 Alpha occ. eigenvalues -- -0.39428 -0.34610 Alpha virt. eigenvalues -- 0.07366 0.10839 0.14106 0.18046 0.22472 Alpha virt. eigenvalues -- 0.23004 0.25120 0.26703 0.26880 0.27417 Alpha virt. eigenvalues -- 0.29407 0.29724 0.32245 0.34069 0.34759 Alpha virt. eigenvalues -- 0.35600 0.36323 0.37046 0.38615 0.39277 Alpha virt. eigenvalues -- 0.41168 0.43450 0.47100 0.51149 0.54707 Alpha virt. eigenvalues -- 0.56075 0.57214 0.63762 0.82164 0.89283 Alpha virt. eigenvalues -- 0.91464 0.93127 0.94886 0.96460 0.97005 Alpha virt. eigenvalues -- 0.97228 0.97881 0.98523 1.01891 1.02360 Alpha virt. eigenvalues -- 1.02733 1.04314 1.05826 1.06257 1.08949 Alpha virt. eigenvalues -- 1.12135 1.13791 1.16706 1.20617 1.21621 Alpha virt. eigenvalues -- 1.22795 1.22849 1.25174 1.27248 1.27776 Alpha virt. eigenvalues -- 1.28434 1.31770 1.32994 1.33928 1.35147 Alpha virt. eigenvalues -- 1.37352 1.38289 1.39701 1.43086 1.52220 Alpha virt. eigenvalues -- 1.56071 1.59515 1.63759 1.74149 1.80093 Alpha virt. eigenvalues -- 1.82001 1.84238 1.90356 1.91147 1.91568 Alpha virt. eigenvalues -- 1.92296 1.96507 1.97669 1.99366 2.06122 Alpha virt. eigenvalues -- 2.18137 2.19215 2.30153 2.35702 2.36760 Alpha virt. eigenvalues -- 2.73501 3.19214 3.31379 3.48080 3.68506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.773737 0.259877 -0.029709 0.164101 0.373902 -0.035498 2 C 0.259877 5.465392 -0.062183 -0.030347 -0.007994 0.001121 3 C -0.029709 -0.062183 5.467134 0.255898 0.001101 -0.007826 4 C 0.164101 -0.030347 0.255898 5.778708 -0.034859 0.375152 5 H 0.373902 -0.007994 0.001101 -0.034859 0.431645 -0.001057 6 H -0.035498 0.001121 -0.007826 0.375152 -0.001057 0.430369 7 C -0.033686 0.288688 -0.102387 -0.001877 -0.000461 0.000088 8 H 0.001166 -0.048526 0.001135 -0.000030 -0.000006 0.000002 9 C -0.002405 -0.102557 0.296023 -0.033091 0.000103 -0.000609 10 H -0.000026 0.001139 -0.048504 0.001191 0.000002 -0.000001 11 H 0.000878 0.000238 0.392689 -0.024409 -0.000016 0.000157 12 H -0.022854 0.392502 0.000228 0.000815 0.000138 -0.000015 13 C -0.001571 -0.070888 0.234726 -0.032452 -0.000014 0.000292 14 H 0.000355 0.002415 -0.041206 -0.000983 -0.000001 0.000011 15 H -0.000086 0.004794 -0.042393 0.001928 0.000001 -0.000005 16 C -0.032036 0.238879 -0.071594 -0.003707 0.000283 -0.000004 17 H -0.002465 -0.038757 0.003382 0.000996 0.000041 -0.000002 18 H 0.001613 -0.044904 0.003623 -0.000081 -0.000005 0.000001 19 C 0.092126 -0.018948 0.001913 -0.049125 -0.038912 0.002668 20 O -0.064215 0.000107 -0.000004 0.001320 0.000025 -0.000006 21 O -0.055936 0.000293 0.000296 -0.057765 0.000949 0.000969 22 C -0.049043 0.001880 -0.018213 0.092617 0.002708 -0.039325 23 O 0.001289 -0.000004 0.000107 -0.063822 -0.000005 -0.000138 7 8 9 10 11 12 1 C -0.033686 0.001166 -0.002405 -0.000026 0.000878 -0.022854 2 C 0.288688 -0.048526 -0.102557 0.001139 0.000238 0.392502 3 C -0.102387 0.001135 0.296023 -0.048504 0.392689 0.000228 4 C -0.001877 -0.000030 -0.033091 0.001191 -0.024409 0.000815 5 H -0.000461 -0.000006 0.000103 0.000002 -0.000016 0.000138 6 H 0.000088 0.000002 -0.000609 -0.000001 0.000157 -0.000015 7 C 5.309167 0.384290 0.522360 -0.006561 0.002667 -0.040656 8 H 0.384290 0.403649 -0.006546 -0.000095 -0.000012 -0.001826 9 C 0.522360 -0.006546 5.293480 0.384249 -0.039202 0.002700 10 H -0.006561 -0.000095 0.384249 0.402477 -0.002015 -0.000013 11 H 0.002667 -0.000012 -0.039202 -0.002015 0.467514 0.000000 12 H -0.040656 -0.001826 0.002700 -0.000013 0.000000 0.465792 13 C 0.001808 -0.000045 -0.110587 0.002825 -0.039160 0.003388 14 H 0.000010 0.000001 0.003843 -0.000055 -0.001569 -0.000027 15 H 0.001958 -0.000012 -0.001171 0.000147 -0.001296 -0.000117 16 C -0.108276 0.002865 0.006741 -0.000091 0.003358 -0.039115 17 H 0.004396 -0.000049 0.000034 0.000001 -0.000083 -0.001991 18 H -0.000867 0.000023 0.000803 0.000002 -0.000043 -0.000857 19 C 0.000628 -0.000008 -0.000007 0.000000 -0.000017 0.000507 20 O 0.000007 0.000000 0.000000 0.000000 0.000000 0.000864 21 O -0.000002 0.000000 -0.000002 0.000000 0.000003 0.000003 22 C -0.000008 0.000000 0.000550 -0.000007 0.000571 -0.000017 23 O 0.000000 0.000000 0.000004 0.000000 0.000692 0.000000 13 14 15 16 17 18 1 C -0.001571 0.000355 -0.000086 -0.032036 -0.002465 0.001613 2 C -0.070888 0.002415 0.004794 0.238879 -0.038757 -0.044904 3 C 0.234726 -0.041206 -0.042393 -0.071594 0.003382 0.003623 4 C -0.032452 -0.000983 0.001928 -0.003707 0.000996 -0.000081 5 H -0.000014 -0.000001 0.000001 0.000283 0.000041 -0.000005 6 H 0.000292 0.000011 -0.000005 -0.000004 -0.000002 0.000001 7 C 0.001808 0.000010 0.001958 -0.108276 0.004396 -0.000867 8 H -0.000045 0.000001 -0.000012 0.002865 -0.000049 0.000023 9 C -0.110587 0.003843 -0.001171 0.006741 0.000034 0.000803 10 H 0.002825 -0.000055 0.000147 -0.000091 0.000001 0.000002 11 H -0.039160 -0.001569 -0.001296 0.003358 -0.000083 -0.000043 12 H 0.003388 -0.000027 -0.000117 -0.039115 -0.001991 -0.000857 13 C 5.561471 0.394279 0.387037 0.186736 -0.053119 -0.041843 14 H 0.394279 0.443806 -0.020504 -0.026902 -0.003228 0.001131 15 H 0.387037 -0.020504 0.495211 -0.071820 0.004415 -0.007290 16 C 0.186736 -0.026902 -0.071820 5.548221 0.380121 0.402683 17 H -0.053119 -0.003228 0.004415 0.380121 0.476079 -0.019975 18 H -0.041843 0.001131 -0.007290 0.402683 -0.019975 0.461024 19 C 0.000224 -0.000041 0.000003 -0.000562 0.001590 -0.000033 20 O 0.000004 0.000000 0.000000 -0.000241 0.000374 -0.000003 21 O 0.000003 -0.000017 0.000000 -0.000027 0.000027 0.000000 22 C -0.000442 0.001151 -0.000028 0.000246 -0.000053 0.000003 23 O -0.000167 0.000210 -0.000001 0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.092126 -0.064215 -0.055936 -0.049043 0.001289 2 C -0.018948 0.000107 0.000293 0.001880 -0.000004 3 C 0.001913 -0.000004 0.000296 -0.018213 0.000107 4 C -0.049125 0.001320 -0.057765 0.092617 -0.063822 5 H -0.038912 0.000025 0.000949 0.002708 -0.000005 6 H 0.002668 -0.000006 0.000969 -0.039325 -0.000138 7 C 0.000628 0.000007 -0.000002 -0.000008 0.000000 8 H -0.000008 0.000000 0.000000 0.000000 0.000000 9 C -0.000007 0.000000 -0.000002 0.000550 0.000004 10 H 0.000000 0.000000 0.000000 -0.000007 0.000000 11 H -0.000017 0.000000 0.000003 0.000571 0.000692 12 H 0.000507 0.000864 0.000003 -0.000017 0.000000 13 C 0.000224 0.000004 0.000003 -0.000442 -0.000167 14 H -0.000041 0.000000 -0.000017 0.001151 0.000210 15 H 0.000003 0.000000 0.000000 -0.000028 -0.000001 16 C -0.000562 -0.000241 -0.000027 0.000246 0.000003 17 H 0.001590 0.000374 0.000027 -0.000053 -0.000001 18 H -0.000033 -0.000003 0.000000 0.000003 0.000000 19 C 4.573419 0.504779 0.218497 -0.032382 0.000089 20 O 0.504779 8.116713 -0.018288 0.000037 0.000000 21 O 0.218497 -0.018288 8.240280 0.220531 -0.020007 22 C -0.032382 0.000037 0.220531 4.564461 0.506423 23 O 0.000089 0.000000 -0.020007 0.506423 8.120427 Mulliken atomic charges: 1 1 C -0.339516 2 C -0.232217 3 C -0.234236 4 C -0.340178 5 H 0.272433 6 H 0.273656 7 C -0.221286 8 H 0.264022 9 C -0.214710 10 H 0.265334 11 H 0.239053 12 H 0.240550 13 C -0.422506 14 H 0.247320 15 H 0.249230 16 C -0.415761 17 H 0.248267 18 H 0.244994 19 C 0.743592 20 O -0.541475 21 O -0.529807 22 C 0.748340 23 O -0.545099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067083 2 C 0.008333 3 C 0.004818 4 C -0.066522 7 C 0.042736 9 C 0.050624 13 C 0.074044 16 C 0.077501 19 C 0.743592 20 O -0.541475 21 O -0.529807 22 C 0.748340 23 O -0.545099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2143.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9728 Y= -0.0345 Z= -1.9663 Tot= 7.2448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2689 YY= -85.9213 ZZ= -72.2352 XY= 0.0531 XZ= -5.2137 YZ= -0.3513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1271 YY= -3.7795 ZZ= 9.9066 XY= 0.0531 XZ= -5.2137 YZ= -0.3513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1104 YYY= -1.6648 ZZZ= 4.0316 XYY= -39.1920 XXY= 3.3133 XXZ= -10.9632 XZZ= 10.2101 YZZ= 0.1110 YYZ= -8.2929 XYZ= -1.1292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1566.5016 YYYY= -1013.1743 ZZZZ= -386.2371 XXXY= 1.2108 XXXZ= -9.1730 YYYX= 1.0803 YYYZ= -1.1693 ZZZX= -14.4490 ZZZY= -0.6503 XXYY= -425.3028 XXZZ= -300.1848 YYZZ= -203.4046 XXYZ= 1.6422 YYXZ= 1.0623 ZZXY= -2.6328 N-N= 7.741072962897D+02 E-N=-2.963185997096D+03 KE= 6.014682937778D+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 0.032611898 0.035724580 -0.001441448 2 6 -0.030572167 -0.043526547 -0.011559003 3 6 -0.049941797 0.013539746 -0.012431047 4 6 0.050829984 -0.005070378 0.000562948 5 1 0.020697218 0.010841721 0.018385800 6 1 0.022489538 0.005382290 0.019192627 7 6 -0.054639617 0.092513007 0.008942128 8 1 -0.014861364 0.041411070 -0.001439882 9 6 0.016554291 -0.106822402 0.008901186 10 1 0.015006878 -0.041220501 -0.001264314 11 1 0.004221434 -0.026919194 0.000002677 12 1 -0.014144606 0.023342232 0.000391979 13 6 0.004912617 0.006815652 -0.019332162 14 1 -0.001360523 -0.008103853 0.011328689 15 1 -0.004498454 0.030256825 -0.003911526 16 6 -0.044375259 -0.024217696 0.014429079 17 1 0.003517516 -0.015626110 0.008012890 18 1 0.006258751 -0.001179110 -0.001668098 19 6 -0.015389461 0.004941577 0.043746449 20 8 -0.029004764 0.088060652 -0.022950189 21 8 0.063738380 0.020884167 -0.075160836 22 6 -0.027054661 -0.021771200 0.033678232 23 8 0.045004170 -0.079256531 -0.016416176 ------------------------------------------------------------------- Cartesian Forces: Max 0.106822402 RMS 0.033698263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123611634 RMS 0.023646742 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 --- 0.00236 0.00255 0.00278 0.00304 0.00437 Eigenvalues --- 0.00449 0.00631 0.01326 0.01971 0.02880 Eigenvalues --- 0.02938 0.03383 0.04283 0.04578 0.04615 Eigenvalues --- 0.04850 0.04977 0.05079 0.05165 0.05368 Eigenvalues --- 0.05462 0.05997 0.07229 0.07320 0.07608 Eigenvalues --- 0.07811 0.08329 0.09425 0.09781 0.10491 Eigenvalues --- 0.12561 0.15881 0.16000 0.16000 0.18433 Eigenvalues --- 0.18748 0.20020 0.21314 0.23616 0.24821 Eigenvalues --- 0.24996 0.26091 0.26340 0.27429 0.27914 Eigenvalues --- 0.28354 0.28528 0.29777 0.29885 0.31461 Eigenvalues --- 0.31462 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.90974 Eigenvalues --- 0.909741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65929179D-01 EMin= 2.35705143D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03498681 RMS(Int)= 0.00052624 Iteration 2 RMS(Cart)= 0.00062397 RMS(Int)= 0.00011331 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00011331 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.08971 0.00000 0.00000 0.00000 3.66842 R2 3.02356 -0.06242 0.00000 -0.07854 -0.07886 2.94470 R3 2.11616 -0.02702 0.00000 -0.02793 -0.02793 2.08823 R4 2.91018 -0.03389 0.00000 -0.03674 -0.03679 2.87339 R5 2.88417 -0.00491 0.00000 -0.00783 -0.00777 2.87639 R6 2.11840 -0.02676 0.00000 -0.02773 -0.02773 2.09068 R7 2.91018 -0.00969 0.00000 -0.00703 -0.00702 2.90315 R8 3.66843 -0.08473 0.00000 0.00000 0.00000 3.66843 R9 2.88416 -0.00866 0.00000 -0.01175 -0.01175 2.87241 R10 2.11842 -0.02675 0.00000 -0.02772 -0.02772 2.09070 R11 2.91018 -0.00883 0.00000 -0.00630 -0.00625 2.90393 R12 2.11615 -0.02740 0.00000 -0.02831 -0.02831 2.08784 R13 2.91018 -0.03319 0.00000 -0.03631 -0.03635 2.87382 R14 2.11616 -0.03320 0.00000 -0.03431 -0.03431 2.08184 R15 2.87795 -0.12361 0.00000 -0.13917 -0.13908 2.73887 R16 2.11614 -0.03320 0.00000 -0.03431 -0.03431 2.08184 R17 2.02201 0.00707 0.00000 0.00654 0.00654 2.02855 R18 2.02201 0.01106 0.00000 0.01023 0.01023 2.03224 R19 2.86026 0.01533 0.00000 0.02593 0.02603 2.88629 R20 2.02201 0.01188 0.00000 0.01099 0.01099 2.03300 R21 2.02201 0.00624 0.00000 0.00577 0.00577 2.02778 R22 2.32487 -0.09476 0.00000 -0.04386 -0.04386 2.28101 R23 3.17584 -0.09134 0.00000 -0.12922 -0.12911 3.04674 R24 3.13695 -0.08974 0.00000 -0.12337 -0.12325 3.01369 R25 2.32487 -0.09202 0.00000 -0.04259 -0.04259 2.28228 A1 1.82083 0.00659 0.00000 0.00601 0.00599 1.82682 A2 1.95958 -0.00786 0.00000 -0.01228 -0.01230 1.94727 A3 1.95955 0.00036 0.00000 -0.00095 -0.00088 1.95867 A4 1.92462 -0.00172 0.00000 0.00228 0.00235 1.92696 A5 1.92403 -0.00797 0.00000 -0.01372 -0.01380 1.91023 A6 1.87569 0.00994 0.00000 0.01759 0.01764 1.89334 A7 1.95130 -0.02259 0.00000 -0.02820 -0.02797 1.92333 A8 1.82081 0.00488 0.00000 0.00524 0.00527 1.82608 A9 1.95154 0.00117 0.00000 -0.01096 -0.01095 1.94059 A10 1.91767 0.01194 0.00000 0.01908 0.01903 1.93670 A11 1.90352 0.01118 0.00000 0.01589 0.01542 1.91894 A12 1.91767 -0.00672 0.00000 -0.00089 -0.00099 1.91668 A13 1.95146 -0.02261 0.00000 -0.02780 -0.02760 1.92386 A14 1.82083 0.00326 0.00000 0.00071 0.00073 1.82156 A15 1.95132 0.00173 0.00000 -0.00653 -0.00643 1.94489 A16 1.91768 0.01328 0.00000 0.02219 0.02216 1.93985 A17 1.90358 0.01095 0.00000 0.01257 0.01208 1.91566 A18 1.91763 -0.00674 0.00000 -0.00088 -0.00102 1.91662 A19 1.82081 0.00821 0.00000 0.00983 0.00984 1.83066 A20 1.92404 -0.00090 0.00000 0.00323 0.00333 1.92737 A21 1.92462 -0.00995 0.00000 -0.01656 -0.01666 1.90796 A22 1.95956 -0.00944 0.00000 -0.01515 -0.01521 1.94435 A23 1.95958 0.00227 0.00000 0.00245 0.00256 1.96214 A24 1.87568 0.00914 0.00000 0.01522 0.01529 1.89097 A25 1.91064 0.02281 0.00000 0.03428 0.03422 1.94486 A26 1.91766 0.01553 0.00000 0.02486 0.02497 1.94263 A27 2.45488 -0.03834 0.00000 -0.05914 -0.05919 2.39569 A28 1.91767 0.01222 0.00000 0.02070 0.02075 1.93842 A29 1.91071 0.02426 0.00000 0.03604 0.03601 1.94672 A30 2.45480 -0.03647 0.00000 -0.05673 -0.05676 2.39804 A31 1.91063 0.01043 0.00000 0.01230 0.01224 1.92287 A32 1.91063 -0.00931 0.00000 -0.01984 -0.01976 1.89088 A33 1.91766 -0.01152 0.00000 -0.00805 -0.00811 1.90955 A34 1.91063 -0.00472 0.00000 -0.00680 -0.00673 1.90391 A35 2.07316 -0.00473 0.00000 -0.01399 -0.01394 2.05922 A36 1.73019 0.01920 0.00000 0.03577 0.03585 1.76605 A37 1.91766 -0.01114 0.00000 -0.00791 -0.00809 1.90957 A38 1.91063 0.00182 0.00000 0.00110 0.00113 1.91176 A39 1.91063 -0.00019 0.00000 -0.00667 -0.00676 1.90387 A40 1.84624 0.01533 0.00000 0.02729 0.02729 1.87353 A41 1.96668 -0.00126 0.00000 -0.00709 -0.00712 1.95955 A42 1.91063 -0.00406 0.00000 -0.00558 -0.00558 1.90505 A43 2.27021 0.01071 0.00000 0.01094 0.01096 2.28116 A44 1.85377 0.00619 0.00000 0.01121 0.01118 1.86495 A45 2.15910 -0.01690 0.00000 -0.02216 -0.02214 2.13696 A46 1.84844 0.00524 0.00000 0.00794 0.00819 1.85663 A47 1.86259 0.00702 0.00000 0.01181 0.01176 1.87435 A48 2.27021 0.00812 0.00000 0.00825 0.00825 2.27846 A49 2.14529 -0.01475 0.00000 -0.01894 -0.01896 2.12633 D1 -1.07098 0.00987 0.00000 0.01797 0.01790 -1.05307 D2 3.14071 0.00425 0.00000 0.00649 0.00649 -3.13598 D3 1.06909 0.00875 0.00000 0.01002 0.01014 1.07924 D4 1.01312 0.00772 0.00000 0.01796 0.01791 1.03103 D5 -1.05838 0.00211 0.00000 0.00648 0.00650 -1.05188 D6 -3.12999 0.00661 0.00000 0.01002 0.01015 -3.11984 D7 3.12883 0.01521 0.00000 0.03125 0.03127 -3.12309 D8 1.05734 0.00959 0.00000 0.01978 0.01985 1.07719 D9 -1.01428 0.01409 0.00000 0.02331 0.02350 -0.99078 D10 0.00116 0.00093 0.00000 0.00156 0.00158 0.00274 D11 2.10843 -0.00593 0.00000 -0.00900 -0.00900 2.09943 D12 -2.10643 -0.00139 0.00000 0.00150 0.00153 -2.10491 D13 -2.10644 0.00731 0.00000 0.01144 0.01146 -2.09498 D14 0.00083 0.00044 0.00000 0.00087 0.00088 0.00172 D15 2.06916 0.00498 0.00000 0.01138 0.01141 2.08057 D16 2.10842 0.00107 0.00000 -0.00316 -0.00313 2.10529 D17 -2.06750 -0.00580 0.00000 -0.01372 -0.01371 -2.08121 D18 0.00083 -0.00126 0.00000 -0.00322 -0.00318 -0.00235 D19 -1.01842 0.00192 0.00000 -0.00149 -0.00149 -1.01990 D20 2.10764 0.00207 0.00000 -0.00224 -0.00219 2.10545 D21 -3.04036 -0.00142 0.00000 0.00033 0.00032 -3.04004 D22 0.08569 -0.00127 0.00000 -0.00041 -0.00038 0.08531 D23 1.14476 -0.00077 0.00000 -0.00522 -0.00516 1.13960 D24 -2.01237 -0.00062 0.00000 -0.00597 -0.00586 -2.01822 D25 -2.01301 -0.00222 0.00000 -0.00652 -0.00630 -2.01932 D26 1.12803 -0.00414 0.00000 -0.00802 -0.00776 1.12027 D27 0.00000 -0.00221 0.00000 -0.00500 -0.00503 -0.00503 D28 3.14104 -0.00413 0.00000 -0.00650 -0.00648 3.13456 D29 2.10295 0.00383 0.00000 0.01552 0.01588 2.11883 D30 -1.03920 0.00191 0.00000 0.01401 0.01442 -1.02477 D31 -1.12889 -0.00209 0.00000 -0.01092 -0.01082 -1.13971 D32 0.89143 0.01111 0.00000 0.01811 0.01813 0.90956 D33 2.98583 0.00713 0.00000 0.00787 0.00788 2.99371 D34 1.03819 -0.02215 0.00000 -0.04312 -0.04305 0.99514 D35 3.05851 -0.00895 0.00000 -0.01409 -0.01410 3.04441 D36 -1.13028 -0.01293 0.00000 -0.02433 -0.02434 -1.15462 D37 3.14114 -0.00465 0.00000 -0.01034 -0.01025 3.13089 D38 -1.12172 0.00855 0.00000 0.01869 0.01870 -1.10303 D39 0.97267 0.00457 0.00000 0.00845 0.00846 0.98113 D40 1.06914 -0.00896 0.00000 -0.01720 -0.01720 1.05194 D41 -1.01425 -0.00798 0.00000 -0.01918 -0.01918 -1.03343 D42 -3.12995 -0.01467 0.00000 -0.02977 -0.02984 3.12339 D43 3.14074 -0.00273 0.00000 -0.00451 -0.00449 3.13625 D44 1.05736 -0.00175 0.00000 -0.00649 -0.00647 1.05089 D45 -1.05835 -0.00844 0.00000 -0.01708 -0.01712 -1.07548 D46 -1.07097 -0.00794 0.00000 -0.00847 -0.00853 -1.07950 D47 3.12883 -0.00696 0.00000 -0.01045 -0.01051 3.11832 D48 1.01312 -0.01366 0.00000 -0.02104 -0.02117 0.99195 D49 -1.12901 0.00442 0.00000 0.00638 0.00606 -1.12295 D50 2.01314 0.00296 0.00000 0.00598 0.00583 2.01897 D51 3.14103 0.00560 0.00000 0.00827 0.00826 -3.13389 D52 0.00000 0.00413 0.00000 0.00787 0.00803 0.00803 D53 1.03808 -0.00109 0.00000 -0.01210 -0.01243 1.02565 D54 -2.10295 -0.00256 0.00000 -0.01250 -0.01267 -2.11561 D55 -1.17806 -0.00093 0.00000 0.00493 0.00494 -1.17312 D56 3.01073 0.00417 0.00000 0.01787 0.01786 3.02859 D57 1.12809 -0.00807 0.00000 -0.01026 -0.01031 1.11778 D58 2.93794 0.01893 0.00000 0.03595 0.03596 2.97390 D59 0.84355 0.02403 0.00000 0.04889 0.04888 0.89243 D60 -1.03909 0.01180 0.00000 0.02075 0.02071 -1.01838 D61 0.83497 -0.00005 0.00000 0.00141 0.00145 0.83641 D62 -1.25943 0.00505 0.00000 0.01435 0.01437 -1.24506 D63 3.14111 -0.00719 0.00000 -0.01378 -0.01380 3.12731 D64 -0.08826 0.00319 0.00000 0.00545 0.00546 -0.08280 D65 -3.12186 0.00017 0.00000 -0.00522 -0.00526 -3.12712 D66 -2.11058 -0.00207 0.00000 0.00228 0.00229 -2.10829 D67 1.13901 -0.00509 0.00000 -0.00840 -0.00844 1.13057 D68 2.00944 0.00192 0.00000 0.00907 0.00903 2.01847 D69 -1.02416 -0.00111 0.00000 -0.00160 -0.00170 -1.02586 D70 0.00090 0.00108 0.00000 0.00198 0.00207 0.00297 D71 -3.14152 0.00330 0.00000 0.00264 0.00245 -3.13907 D72 -3.14151 -0.00173 0.00000 -0.00019 0.00014 -3.14137 D73 -0.00075 0.00049 0.00000 0.00046 0.00052 -0.00023 D74 0.00078 0.00504 0.00000 0.01289 0.01284 0.01363 D75 -2.05986 0.00001 0.00000 0.00036 0.00033 -2.05952 D76 2.13637 -0.00414 0.00000 -0.00633 -0.00634 2.13002 D77 2.21883 0.00481 0.00000 0.01064 0.01066 2.22949 D78 0.15819 -0.00021 0.00000 -0.00189 -0.00184 0.15634 D79 -1.92877 -0.00437 0.00000 -0.00859 -0.00852 -1.93729 D80 -2.00027 0.01034 0.00000 0.02094 0.02093 -1.97935 D81 2.22227 0.00531 0.00000 0.00841 0.00842 2.23069 D82 0.13531 0.00116 0.00000 0.00172 0.00174 0.13705 D83 -0.13528 0.00224 0.00000 0.00222 0.00222 -0.13305 D84 2.99203 0.00267 0.00000 0.00187 0.00193 2.99396 D85 0.13610 -0.00289 0.00000 -0.00399 -0.00401 0.13208 D86 -3.10391 0.00148 0.00000 0.00763 0.00743 -3.09648 Item Value Threshold Converged? Maximum Force 0.121005 0.000450 NO RMS Force 0.021642 0.000300 NO Maximum Displacement 0.175165 0.001800 NO RMS Displacement 0.035019 0.001200 NO Predicted change in Energy=-7.090397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558075 -0.411219 0.003162 2 6 0 0.375505 -0.238949 0.007873 3 6 0 -0.487946 2.158990 0.004702 4 6 0 -2.084908 1.055288 0.004366 5 1 0 -1.915903 -0.948452 -0.893756 6 1 0 -2.704674 1.243172 -0.890759 7 6 0 0.839081 0.513913 -1.231139 8 1 0 1.456116 -0.124882 -1.882961 9 6 0 0.346184 1.876869 -1.234280 10 1 0 0.411542 2.761294 -1.887866 11 1 0 -0.871444 3.196737 -0.000163 12 1 0 0.748783 -1.280391 0.001011 13 6 0 0.358045 1.922211 1.265521 14 1 0 -0.164274 2.276739 2.133745 15 1 0 1.279197 2.467493 1.162255 16 6 0 0.865661 0.481694 1.273016 17 1 0 0.454059 0.001111 2.143075 18 1 0 1.936563 0.428031 1.314704 19 6 0 -2.073926 -1.135486 1.236594 20 8 0 -1.830355 -2.238964 1.660859 21 8 0 -3.074402 -0.120498 1.990411 22 6 0 -2.945392 1.279712 1.238026 23 8 0 -3.547104 2.259372 1.607921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.784089 2.548660 0.000000 4 C 1.558267 2.780053 1.941248 0.000000 5 H 1.105043 2.562592 3.535885 2.202308 0.000000 6 H 2.202452 3.534363 2.560167 1.104835 2.329245 7 C 2.850566 1.522122 2.448384 3.220135 3.137240 8 H 3.567183 2.180821 3.543828 4.182541 3.609335 9 C 3.223789 2.453669 1.520015 2.849465 3.635304 10 H 4.185716 3.549167 2.180290 3.566968 4.490821 11 H 3.672713 3.654981 1.106351 2.461366 4.367149 12 H 2.465169 1.106338 3.654976 3.672221 2.830431 13 C 3.272608 2.500519 1.536694 2.882722 4.251355 14 H 3.702321 3.337571 2.156722 3.116894 4.757711 15 H 4.204830 3.078001 2.134923 3.827824 5.109259 16 C 2.878249 1.536283 2.500839 3.262566 3.804906 17 H 2.966130 2.150090 3.180637 3.483061 3.967459 18 H 3.825830 2.142329 3.254315 4.275823 4.649031 19 C 1.520533 2.883270 3.858297 2.513562 2.144375 20 O 2.482488 3.405619 4.887424 3.696060 2.863354 21 O 2.516530 3.980747 3.978549 2.511164 3.216527 22 C 2.511730 3.853306 2.886738 1.520762 3.251009 23 O 3.696423 4.918193 3.455261 2.481778 4.382846 6 7 8 9 10 6 H 0.000000 7 C 3.633989 0.000000 8 H 4.490902 1.101664 0.000000 9 C 3.134855 1.449346 2.379021 0.000000 10 H 3.606899 2.380084 3.069393 1.101660 0.000000 11 H 2.823174 3.411560 4.471645 2.178925 2.323593 12 H 4.369209 2.178502 2.320532 3.414135 4.474014 13 C 3.806690 2.906546 3.912708 2.500241 3.263552 14 H 4.082832 3.928959 4.952511 3.429877 4.091419 15 H 4.645972 3.120659 4.003130 2.638699 3.184710 16 C 4.243709 2.504503 3.267531 2.915974 3.923516 17 H 4.552412 3.434607 4.150778 3.864794 4.885581 18 H 5.202845 2.773654 3.280488 3.335529 4.245734 19 C 3.252920 4.158826 4.818105 4.586549 5.578951 20 O 4.404596 4.802903 5.275310 5.482631 6.528563 21 O 3.208962 5.108445 5.960589 5.107692 5.957983 22 C 2.142664 4.583172 5.575546 4.159732 4.820301 23 O 2.825908 5.508675 6.550048 4.835505 5.305029 11 12 13 14 15 11 H 0.000000 12 H 4.761282 0.000000 13 C 2.176698 3.465303 0.000000 14 H 2.429002 4.246810 1.073462 0.000000 15 H 2.551131 3.959351 1.075415 1.750369 0.000000 16 C 3.465541 2.176373 1.527358 2.241385 2.031423 17 H 4.069699 2.513474 2.114224 2.358156 2.779551 18 H 4.156863 2.460756 2.174100 2.915829 2.148203 19 C 4.663013 3.084696 3.907023 4.011848 4.922440 20 O 5.764144 3.213396 4.718132 4.836426 5.662920 21 O 4.451905 4.463161 4.059534 3.773080 5.131995 22 C 3.083725 4.661681 3.365451 3.087231 4.389046 23 O 3.259409 5.793680 3.934603 3.423497 4.851300 16 17 18 19 20 16 C 0.000000 17 H 1.075816 0.000000 18 H 1.073055 1.751079 0.000000 19 C 3.355260 2.916208 4.305195 0.000000 20 O 3.849793 3.235586 4.628429 1.207059 0.000000 21 O 4.049863 3.533855 5.085984 1.612263 2.478741 22 C 3.893865 3.743021 4.956281 2.567613 3.715263 23 O 4.769151 4.625520 5.788815 3.719301 4.815087 21 22 23 21 O 0.000000 22 C 1.594777 0.000000 23 O 2.456324 1.207730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373016 0.769851 -0.907400 2 6 0 -1.297367 1.262306 -0.049647 3 6 0 -1.277010 -1.285992 -0.011811 4 6 0 0.385877 -0.788139 -0.880945 5 1 0 0.419162 1.137938 -1.948314 6 1 0 0.440144 -1.190869 -1.908332 7 6 0 -2.475181 0.688487 -0.824462 8 1 0 -3.104659 1.486515 -1.249400 9 6 0 -2.462444 -0.760673 -0.805052 10 1 0 -3.076196 -1.582454 -1.207096 11 1 0 -1.261561 -2.392198 -0.002729 12 1 0 -1.308540 2.368317 -0.074134 13 6 0 -1.338983 -0.754074 1.428554 14 1 0 -0.606412 -1.248686 2.037666 15 1 0 -2.318858 -0.957172 1.822400 16 6 0 -1.339347 0.773118 1.406066 17 1 0 -0.454148 1.101688 1.921666 18 1 0 -2.202878 1.186818 1.890437 19 6 0 1.583746 1.298973 -0.154949 20 8 0 1.897323 2.427250 0.137714 21 8 0 2.471463 0.019086 0.261274 22 6 0 1.607882 -1.268192 -0.113501 23 8 0 1.995316 -2.386824 0.125603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1488041 0.7700179 0.5778206 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 784.7019765400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.540763279 A.U. after 15 cycles Convg = 0.5922D-08 -V/T = 2.0055 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 0.044296768 0.029700615 -0.003080654 2 6 -0.036655050 -0.039120295 -0.011229256 3 6 -0.053835471 0.006724571 -0.010055112 4 6 0.054987806 0.006279205 -0.000616787 5 1 0.017815768 0.004862860 0.012332931 6 1 0.016435016 0.007847708 0.012907514 7 6 -0.044552078 0.071897521 0.010152695 8 1 -0.010812775 0.030849906 -0.002479218 9 6 0.011293604 -0.085358601 0.010739892 10 1 0.011426408 -0.030602404 -0.002296418 11 1 0.002089687 -0.018705780 -0.001239268 12 1 -0.010921450 0.015517172 -0.000744499 13 6 0.007391822 0.002112509 -0.015718120 14 1 -0.001035246 -0.007713601 0.008132031 15 1 -0.005327200 0.022222058 -0.001938355 16 6 -0.038786561 -0.015803617 0.013593437 17 1 0.003624808 -0.010407537 0.004324195 18 1 0.004588596 -0.000540973 -0.001051353 19 6 -0.023527511 0.025709265 0.038943042 20 8 -0.017359680 0.049937100 -0.013189382 21 8 0.059297351 0.018475520 -0.069436903 22 6 -0.017030476 -0.039376211 0.030636730 23 8 0.026595864 -0.044506989 -0.008687142 ------------------------------------------------------------------- Cartesian Forces: Max 0.085358601 RMS 0.027867552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.092966606 RMS 0.018667594 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= -7.37D-02 DEPred=-7.09D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8044D-01 Trust test= 1.04D+00 RLast= 3.27D-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)= 0.06401246 RMS(Int)= 0.00806195 Iteration 2 RMS(Cart)= 0.00954043 RMS(Int)= 0.00066322 Iteration 3 RMS(Cart)= 0.00004033 RMS(Int)= 0.00066226 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066226 Iteration 1 RMS(Cart)= 0.00005082 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.08798 0.00000 0.00000 0.00000 3.66842 R2 2.94470 -0.04280 -0.15773 0.00000 -0.15973 2.78497 R3 2.08823 -0.01814 -0.05585 0.00000 -0.05585 2.03238 R4 2.87339 -0.02308 -0.07358 0.00000 -0.07387 2.79952 R5 2.87639 -0.00501 -0.01555 0.00000 -0.01513 2.86126 R6 2.09068 -0.01829 -0.05545 0.00000 -0.05545 2.03522 R7 2.90315 -0.00612 -0.01405 0.00000 -0.01406 2.88910 R8 3.66843 -0.08396 0.00000 0.00000 0.00000 3.66843 R9 2.87241 -0.00736 -0.02350 0.00000 -0.02341 2.84900 R10 2.09070 -0.01826 -0.05543 0.00000 -0.05543 2.03527 R11 2.90393 -0.00610 -0.01249 0.00000 -0.01222 2.89171 R12 2.08784 -0.01834 -0.05663 0.00000 -0.05663 2.03121 R13 2.87382 -0.02244 -0.07271 0.00000 -0.07301 2.80081 R14 2.08184 -0.02248 -0.06863 0.00000 -0.06863 2.01322 R15 2.73887 -0.09297 -0.27816 0.00000 -0.27754 2.46133 R16 2.08184 -0.02253 -0.06861 0.00000 -0.06861 2.01322 R17 2.02855 0.00453 0.01308 0.00000 0.01308 2.04163 R18 2.03224 0.00689 0.02047 0.00000 0.02047 2.05271 R19 2.88629 0.00944 0.05206 0.00000 0.05245 2.93873 R20 2.03300 0.00676 0.02198 0.00000 0.02198 2.05498 R21 2.02778 0.00457 0.01155 0.00000 0.01155 2.03933 R22 2.28101 -0.05379 -0.08772 0.00000 -0.08772 2.19329 R23 3.04674 -0.07957 -0.25822 0.00000 -0.25742 2.78931 R24 3.01369 -0.07729 -0.24651 0.00000 -0.24573 2.76797 R25 2.28228 -0.05201 -0.08518 0.00000 -0.08518 2.19710 A1 1.82682 0.00668 0.01198 0.00000 0.01183 1.83865 A2 1.94727 -0.00763 -0.02461 0.00000 -0.02476 1.92252 A3 1.95867 0.00000 -0.00177 0.00000 -0.00129 1.95738 A4 1.92696 -0.00018 0.00470 0.00000 0.00513 1.93209 A5 1.91023 -0.00823 -0.02760 0.00000 -0.02811 1.88211 A6 1.89334 0.00890 0.03529 0.00000 0.03558 1.92891 A7 1.92333 -0.01833 -0.05594 0.00000 -0.05464 1.86869 A8 1.82608 0.00461 0.01053 0.00000 0.01073 1.83680 A9 1.94059 -0.00097 -0.02191 0.00000 -0.02182 1.91876 A10 1.93670 0.00987 0.03805 0.00000 0.03775 1.97445 A11 1.91894 0.00866 0.03083 0.00000 0.02803 1.94697 A12 1.91668 -0.00411 -0.00199 0.00000 -0.00265 1.91403 A13 1.92386 -0.01848 -0.05520 0.00000 -0.05408 1.86978 A14 1.82156 0.00335 0.00146 0.00000 0.00160 1.82316 A15 1.94489 -0.00007 -0.01287 0.00000 -0.01227 1.93261 A16 1.93985 0.01110 0.04433 0.00000 0.04418 1.98403 A17 1.91566 0.00794 0.02416 0.00000 0.02124 1.93690 A18 1.91662 -0.00408 -0.00204 0.00000 -0.00287 1.91375 A19 1.83066 0.00731 0.01969 0.00000 0.01979 1.85045 A20 1.92737 0.00050 0.00666 0.00000 0.00728 1.93465 A21 1.90796 -0.00924 -0.03332 0.00000 -0.03396 1.87400 A22 1.94435 -0.00864 -0.03043 0.00000 -0.03083 1.91351 A23 1.96214 0.00167 0.00512 0.00000 0.00580 1.96794 A24 1.89097 0.00801 0.03059 0.00000 0.03104 1.92201 A25 1.94486 0.01869 0.06844 0.00000 0.06812 2.01298 A26 1.94263 0.01226 0.04993 0.00000 0.05056 1.99318 A27 2.39569 -0.03096 -0.11838 0.00000 -0.11869 2.27701 A28 1.93842 0.01028 0.04151 0.00000 0.04182 1.98024 A29 1.94672 0.01958 0.07202 0.00000 0.07186 2.01859 A30 2.39804 -0.02986 -0.11353 0.00000 -0.11368 2.28436 A31 1.92287 0.00751 0.02448 0.00000 0.02410 1.94697 A32 1.89088 -0.00646 -0.03951 0.00000 -0.03894 1.85193 A33 1.90955 -0.00768 -0.01622 0.00000 -0.01660 1.89295 A34 1.90391 -0.00340 -0.01345 0.00000 -0.01305 1.89086 A35 2.05922 -0.00461 -0.02788 0.00000 -0.02753 2.03168 A36 1.76605 0.01445 0.07170 0.00000 0.07211 1.83815 A37 1.90957 -0.00783 -0.01618 0.00000 -0.01725 1.89233 A38 1.91176 0.00168 0.00225 0.00000 0.00242 1.91418 A39 1.90387 -0.00029 -0.01353 0.00000 -0.01410 1.88977 A40 1.87353 0.01118 0.05458 0.00000 0.05457 1.92810 A41 1.95955 -0.00152 -0.01425 0.00000 -0.01442 1.94514 A42 1.90505 -0.00299 -0.01116 0.00000 -0.01117 1.89388 A43 2.28116 0.00804 0.02191 0.00000 0.02200 2.30316 A44 1.86495 0.00339 0.02236 0.00000 0.02218 1.88713 A45 2.13696 -0.01143 -0.04428 0.00000 -0.04419 2.09277 A46 1.85663 0.01118 0.01637 0.00000 0.01788 1.87451 A47 1.87435 0.00336 0.02353 0.00000 0.02325 1.89760 A48 2.27846 0.00614 0.01651 0.00000 0.01650 2.29496 A49 2.12633 -0.00917 -0.03793 0.00000 -0.03804 2.08829 D1 -1.05307 0.00801 0.03581 0.00000 0.03546 -1.01762 D2 -3.13598 0.00302 0.01298 0.00000 0.01296 -3.12302 D3 1.07924 0.00569 0.02028 0.00000 0.02098 1.10022 D4 1.03103 0.00782 0.03583 0.00000 0.03559 1.06662 D5 -1.05188 0.00283 0.01300 0.00000 0.01309 -1.03879 D6 -3.11984 0.00550 0.02030 0.00000 0.02111 -3.09873 D7 -3.12309 0.01382 0.06254 0.00000 0.06268 -3.06041 D8 1.07719 0.00883 0.03971 0.00000 0.04018 1.11737 D9 -0.99078 0.01151 0.04701 0.00000 0.04820 -0.94257 D10 0.00274 0.00075 0.00315 0.00000 0.00326 0.00599 D11 2.09943 -0.00498 -0.01800 0.00000 -0.01801 2.08142 D12 -2.10491 -0.00058 0.00305 0.00000 0.00318 -2.10173 D13 -2.09498 0.00601 0.02292 0.00000 0.02310 -2.07187 D14 0.00172 0.00028 0.00177 0.00000 0.00184 0.00355 D15 2.08057 0.00468 0.02282 0.00000 0.02302 2.10359 D16 2.10529 0.00030 -0.00626 0.00000 -0.00603 2.09926 D17 -2.08121 -0.00542 -0.02742 0.00000 -0.02730 -2.10850 D18 -0.00235 -0.00102 -0.00636 0.00000 -0.00611 -0.00847 D19 -1.01990 0.00177 -0.00298 0.00000 -0.00300 -1.02290 D20 2.10545 0.00171 -0.00438 0.00000 -0.00409 2.10136 D21 -3.04004 -0.00131 0.00064 0.00000 0.00056 -3.03948 D22 0.08531 -0.00137 -0.00076 0.00000 -0.00053 0.08478 D23 1.13960 -0.00159 -0.01031 0.00000 -0.00994 1.12967 D24 -2.01822 -0.00165 -0.01172 0.00000 -0.01103 -2.02926 D25 -2.01932 -0.00246 -0.01261 0.00000 -0.01150 -2.03082 D26 1.12027 -0.00405 -0.01552 0.00000 -0.01395 1.10632 D27 -0.00503 -0.00199 -0.01005 0.00000 -0.01033 -0.01536 D28 3.13456 -0.00358 -0.01296 0.00000 -0.01278 3.12178 D29 2.11883 0.00522 0.03175 0.00000 0.03361 2.15243 D30 -1.02477 0.00363 0.02884 0.00000 0.03116 -0.99361 D31 -1.13971 -0.00048 -0.02165 0.00000 -0.02104 -1.16075 D32 0.90956 0.00945 0.03625 0.00000 0.03635 0.94591 D33 2.99371 0.00663 0.01577 0.00000 0.01588 3.00959 D34 0.99514 -0.01841 -0.08610 0.00000 -0.08562 0.90952 D35 3.04441 -0.00848 -0.02820 0.00000 -0.02823 3.01618 D36 -1.15462 -0.01130 -0.04868 0.00000 -0.04870 -1.20332 D37 3.13089 -0.00309 -0.02050 0.00000 -0.01997 3.11091 D38 -1.10303 0.00684 0.03739 0.00000 0.03742 -1.06561 D39 0.98113 0.00403 0.01691 0.00000 0.01694 0.99807 D40 1.05194 -0.00779 -0.03441 0.00000 -0.03449 1.01744 D41 -1.03343 -0.00823 -0.03837 0.00000 -0.03844 -1.07187 D42 3.12339 -0.01354 -0.05968 0.00000 -0.06017 3.06322 D43 3.13625 -0.00209 -0.00898 0.00000 -0.00883 3.12743 D44 1.05089 -0.00254 -0.01294 0.00000 -0.01277 1.03811 D45 -1.07548 -0.00784 -0.03425 0.00000 -0.03451 -1.10998 D46 -1.07950 -0.00501 -0.01706 0.00000 -0.01741 -1.09691 D47 3.11832 -0.00545 -0.02102 0.00000 -0.02136 3.09696 D48 0.99195 -0.01075 -0.04233 0.00000 -0.04309 0.94886 D49 -1.12295 0.00418 0.01213 0.00000 0.01028 -1.11268 D50 2.01897 0.00302 0.01166 0.00000 0.01086 2.02983 D51 -3.13389 0.00464 0.01652 0.00000 0.01648 -3.11741 D52 0.00803 0.00348 0.01606 0.00000 0.01706 0.02509 D53 1.02565 -0.00292 -0.02486 0.00000 -0.02668 0.99897 D54 -2.11561 -0.00408 -0.02533 0.00000 -0.02610 -2.14171 D55 -1.17312 -0.00137 0.00989 0.00000 0.00998 -1.16314 D56 3.02859 0.00228 0.03572 0.00000 0.03570 3.06429 D57 1.11778 -0.00769 -0.02061 0.00000 -0.02088 1.09690 D58 2.97390 0.01661 0.07192 0.00000 0.07196 3.04587 D59 0.89243 0.02026 0.09776 0.00000 0.09768 0.99011 D60 -1.01838 0.01030 0.04142 0.00000 0.04110 -0.97728 D61 0.83641 0.00022 0.00290 0.00000 0.00318 0.83959 D62 -1.24506 0.00387 0.02873 0.00000 0.02890 -1.21616 D63 3.12731 -0.00609 -0.02760 0.00000 -0.02768 3.09963 D64 -0.08280 0.00307 0.01093 0.00000 0.01100 -0.07180 D65 -3.12712 -0.00040 -0.01053 0.00000 -0.01075 -3.13787 D66 -2.10829 -0.00111 0.00458 0.00000 0.00469 -2.10360 D67 1.13057 -0.00458 -0.01687 0.00000 -0.01705 1.11352 D68 2.01847 0.00304 0.01806 0.00000 0.01777 2.03623 D69 -1.02586 -0.00043 -0.00340 0.00000 -0.00398 -1.02983 D70 0.00297 0.00090 0.00414 0.00000 0.00465 0.00762 D71 -3.13907 0.00251 0.00491 0.00000 0.00402 -3.13506 D72 -3.14137 -0.00117 0.00028 0.00000 0.00211 -3.13926 D73 -0.00023 0.00045 0.00105 0.00000 0.00147 0.00124 D74 0.01363 0.00425 0.02568 0.00000 0.02535 0.03897 D75 -2.05952 0.00014 0.00067 0.00000 0.00049 -2.05904 D76 2.13002 -0.00255 -0.01268 0.00000 -0.01276 2.11726 D77 2.22949 0.00381 0.02133 0.00000 0.02146 2.25096 D78 0.15634 -0.00029 -0.00369 0.00000 -0.00340 0.15295 D79 -1.93729 -0.00299 -0.01704 0.00000 -0.01665 -1.95394 D80 -1.97935 0.00753 0.04185 0.00000 0.04178 -1.93756 D81 2.23069 0.00342 0.01684 0.00000 0.01692 2.24761 D82 0.13705 0.00073 0.00348 0.00000 0.00367 0.14072 D83 -0.13305 0.00180 0.00445 0.00000 0.00447 -0.12858 D84 2.99396 0.00196 0.00386 0.00000 0.00418 2.99814 D85 0.13208 -0.00242 -0.00803 0.00000 -0.00817 0.12392 D86 -3.09648 0.00164 0.01486 0.00000 0.01372 -3.08276 Item Value Threshold Converged? Maximum Force 0.090248 0.000450 NO RMS Force 0.016054 0.000300 NO Maximum Displacement 0.361369 0.001800 NO RMS Displacement 0.070212 0.001200 NO Predicted change in Energy=-9.030903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561204 -0.367793 0.003158 2 6 0 0.374850 -0.226482 0.015716 3 6 0 -0.474173 2.149758 0.006190 4 6 0 -2.053685 1.021227 0.004149 5 1 0 -1.889108 -0.886780 -0.879907 6 1 0 -2.638706 1.220291 -0.875322 7 6 0 0.770417 0.567938 -1.211055 8 1 0 1.357510 0.039995 -1.926291 9 6 0 0.328088 1.792979 -1.219382 10 1 0 0.440528 2.570066 -1.939426 11 1 0 -0.861575 3.154589 -0.007885 12 1 0 0.732981 -1.241990 -0.004314 13 6 0 0.345434 1.932058 1.279942 14 1 0 -0.185264 2.274003 2.156678 15 1 0 1.242847 2.533647 1.167375 16 6 0 0.839292 0.457608 1.301672 17 1 0 0.432543 -0.067074 2.162953 18 1 0 1.916221 0.402753 1.344245 19 6 0 -2.080491 -1.034237 1.220068 20 8 0 -1.882708 -2.083776 1.674421 21 8 0 -2.986429 -0.093426 1.907708 22 6 0 -2.884253 1.195406 1.219269 23 8 0 -3.470781 2.113027 1.626355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.742208 2.523379 0.000000 4 C 1.473742 2.730328 1.941248 0.000000 5 H 1.075487 2.522626 3.465223 2.109296 0.000000 6 H 2.110628 3.459569 2.515189 1.074870 2.236440 7 C 2.790405 1.514115 2.352199 3.107691 3.049416 8 H 3.522493 2.192721 3.397152 4.040504 3.534737 9 C 3.119770 2.367673 1.507627 2.786660 3.494611 10 H 4.051121 3.412855 2.190607 3.521007 4.301113 11 H 3.591208 3.600131 1.077017 2.443870 4.260154 12 H 2.455109 1.076994 3.600178 3.589949 2.787147 13 C 3.248809 2.501685 1.530227 2.865839 4.195709 14 H 3.675588 3.339142 2.173363 3.113492 4.702604 15 H 4.199578 3.114169 2.108051 3.808888 5.069499 16 C 2.851282 1.528846 2.503365 3.220334 3.743105 17 H 2.954687 2.153919 3.223058 3.467876 3.914203 18 H 3.805883 2.129966 3.249062 4.235390 4.592416 19 C 1.481445 2.851602 3.767172 2.388328 2.113827 20 O 2.416833 3.361161 4.763378 3.529885 2.820892 21 O 2.394547 3.859473 3.867697 2.394995 3.099083 22 C 2.381801 3.753938 2.861963 1.482126 3.119672 23 O 3.526432 4.780829 3.406750 2.414899 4.216856 6 7 8 9 10 6 H 0.000000 7 C 3.487177 0.000000 8 H 4.297369 1.065348 0.000000 9 C 3.041088 1.302478 2.152297 0.000000 10 H 3.526457 2.155891 2.691150 1.065350 0.000000 11 H 2.766252 3.286606 4.278472 2.176466 2.401665 12 H 4.264945 2.175653 2.393224 3.294141 4.285086 13 C 3.749249 2.871672 3.857996 2.503251 3.283357 14 H 4.040138 3.894305 4.903222 3.448579 4.154195 15 H 4.578642 3.121559 3.975200 2.661199 3.208933 16 C 4.173423 2.516091 3.295861 2.898320 3.889243 17 H 4.507882 3.449831 4.193918 3.861463 4.876893 18 H 5.132466 2.805301 3.337688 3.320705 4.202073 19 C 3.128124 4.074924 4.782615 4.443571 5.415621 20 O 4.241412 4.732508 5.289097 5.318923 6.333685 21 O 3.097098 4.927268 5.795443 4.931859 5.799885 22 C 2.109082 4.433599 5.405745 4.077161 4.787611 23 O 2.783471 5.331599 6.342803 4.757316 5.312440 11 12 13 14 15 11 H 0.000000 12 H 4.676808 0.000000 13 C 2.147080 3.445880 0.000000 14 H 2.432727 4.227916 1.080385 0.000000 15 H 2.489055 3.986007 1.086246 1.756598 0.000000 16 C 3.446969 2.146051 1.555111 2.253894 2.119157 17 H 4.094678 2.483493 2.187196 2.421232 2.900261 18 H 4.137271 2.433896 2.193236 2.928799 2.241746 19 C 4.532096 3.075370 3.832442 3.926014 4.876182 20 O 5.595831 3.220028 4.609463 4.701503 5.598819 21 O 4.328291 4.336938 3.949429 3.676036 5.033526 22 C 3.071731 4.530169 3.313188 3.053956 4.338955 23 O 3.250161 5.620216 3.836176 3.331933 4.754563 16 17 18 19 20 16 C 0.000000 17 H 1.087447 0.000000 18 H 1.079166 1.758500 0.000000 19 C 3.279847 2.853030 4.249009 0.000000 20 O 3.742573 3.109041 4.552329 1.160640 0.000000 21 O 3.912424 3.428588 4.959805 1.476041 2.287819 22 C 3.796830 3.672265 4.867080 2.370093 3.458798 23 O 4.628451 4.502967 5.659012 3.464570 4.487475 21 22 23 21 O 0.000000 22 C 1.464744 0.000000 23 O 2.276442 1.162653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372649 0.724315 -0.904902 2 6 0 -1.280622 1.259931 -0.039891 3 6 0 -1.288306 -1.263188 -0.004476 4 6 0 0.368001 -0.749151 -0.876748 5 1 0 0.394632 1.085132 -1.917819 6 1 0 0.391116 -1.150866 -1.873460 7 6 0 -2.415030 0.632704 -0.822354 8 1 0 -3.077007 1.320139 -1.295838 9 6 0 -2.416705 -0.669705 -0.809108 10 1 0 -3.075716 -1.370850 -1.266352 11 1 0 -1.272492 -2.340071 -0.010573 12 1 0 -1.284526 2.336228 -0.078424 13 6 0 -1.319826 -0.757196 1.439329 14 1 0 -0.574685 -1.248224 2.048333 15 1 0 -2.301469 -1.013777 1.827237 16 6 0 -1.280239 0.797255 1.417263 17 1 0 -0.385963 1.162066 1.916987 18 1 0 -2.143448 1.220966 1.907097 19 6 0 1.567461 1.188605 -0.162247 20 8 0 1.926509 2.248541 0.145495 21 8 0 2.359202 0.003280 0.220962 22 6 0 1.569949 -1.181192 -0.124844 23 8 0 1.972485 -2.238698 0.142378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486537 0.7935803 0.6172839 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 807.7926320034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.614747589 A.U. after 15 cycles Convg = 0.8395D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.074731780 0.006797526 -0.009357528 2 6 -0.048788916 -0.028769763 -0.009892248 3 6 -0.060675605 -0.007825943 -0.004594170 4 6 0.062006423 0.041395854 -0.005409715 5 1 0.011863646 -0.008831574 -0.001933870 6 1 0.003090622 0.014137515 -0.001830369 7 6 -0.002488543 -0.037524854 0.018008414 8 1 0.001369016 0.006713766 -0.010215533 9 6 -0.025769608 0.023840366 0.018916229 10 1 0.005570269 -0.004641587 -0.010128483 11 1 -0.003577532 -0.000087218 -0.003989689 12 1 -0.003880647 -0.002597096 -0.003401894 13 6 0.010683462 -0.005391657 -0.008700134 14 1 -0.000503118 -0.006859011 0.001884286 15 1 -0.005712124 0.007317174 0.002208226 16 6 -0.026900814 -0.001256855 0.011665210 17 1 0.003723766 -0.000407151 -0.002060477 18 1 0.001362063 0.000516692 0.000268287 19 6 -0.032132213 0.067654590 0.015805950 20 8 0.010143554 -0.051700351 0.017898777 21 8 0.039968636 0.010231826 -0.044370462 22 6 0.008598698 -0.068601828 0.011956335 23 8 -0.022682813 0.045889577 0.017272858 ------------------------------------------------------------------- Cartesian Forces: Max 0.074731780 RMS 0.025315322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.083048717 RMS 0.013039483 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 --- 0.00236 0.00245 0.00267 0.00295 0.00433 Eigenvalues --- 0.00444 0.00640 0.01110 0.02028 0.02917 Eigenvalues --- 0.02937 0.03414 0.04239 0.04466 0.04548 Eigenvalues --- 0.04887 0.04997 0.05142 0.05188 0.05413 Eigenvalues --- 0.05461 0.06105 0.07274 0.07380 0.07526 Eigenvalues --- 0.07633 0.07995 0.09127 0.10288 0.10344 Eigenvalues --- 0.12204 0.15315 0.15743 0.16000 0.17532 Eigenvalues --- 0.19105 0.20099 0.20735 0.24023 0.24949 Eigenvalues --- 0.25054 0.26289 0.26628 0.27241 0.27777 Eigenvalues --- 0.28354 0.28924 0.29743 0.31048 0.31461 Eigenvalues --- 0.31499 0.31580 0.31582 0.31582 0.37118 Eigenvalues --- 0.37219 0.37230 0.37230 0.39302 0.90974 Eigenvalues --- 0.985101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.58459265D-02 EMin= 2.35858863D-03 Quartic linear search produced a step of 0.04995. Iteration 1 RMS(Cart)= 0.05640162 RMS(Int)= 0.00226649 Iteration 2 RMS(Cart)= 0.00228016 RMS(Int)= 0.00094955 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00094954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094954 Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.08305 0.00000 0.00000 0.00000 3.66842 R2 2.78497 0.02074 -0.00798 0.05299 0.04311 2.82807 R3 2.03238 0.00223 -0.00279 0.00226 -0.00053 2.03184 R4 2.79952 0.00567 -0.00369 0.01345 0.00928 2.80880 R5 2.86126 -0.00934 -0.00076 -0.02786 -0.02838 2.83288 R6 2.03522 0.00122 -0.00277 -0.00047 -0.00324 2.03199 R7 2.88910 0.00301 -0.00070 0.00950 0.00868 2.89778 R8 3.66843 -0.08085 0.00000 0.00000 0.00000 3.66843 R9 2.84900 -0.00812 -0.00117 -0.02168 -0.02234 2.82666 R10 2.03527 0.00126 -0.00277 -0.00037 -0.00314 2.03213 R11 2.89171 0.00184 -0.00061 0.00657 0.00601 2.89772 R12 2.03121 0.00243 -0.00283 0.00276 -0.00007 2.03114 R13 2.80081 0.00609 -0.00365 0.01305 0.00925 2.81006 R14 2.01322 0.00429 -0.00343 0.00697 0.00354 2.01675 R15 2.46133 0.03433 -0.01386 0.08230 0.06928 2.53061 R16 2.01322 0.00405 -0.00343 0.00632 0.00289 2.01611 R17 2.04163 -0.00039 0.00065 -0.00001 0.00064 2.04228 R18 2.05271 -0.00090 0.00102 -0.00068 0.00035 2.05305 R19 2.93873 0.00754 0.00262 0.02957 0.03209 2.97082 R20 2.05498 -0.00283 0.00110 -0.00515 -0.00405 2.05093 R21 2.03933 0.00134 0.00058 0.00400 0.00458 2.04390 R22 2.19329 0.05549 -0.00438 0.05028 0.04590 2.23919 R23 2.78931 -0.03374 -0.01286 -0.15905 -0.17102 2.61829 R24 2.76797 -0.03037 -0.01227 -0.13998 -0.15120 2.61677 R25 2.19710 0.05371 -0.00425 0.04865 0.04440 2.24149 A1 1.83865 0.00822 0.00059 0.02975 0.03051 1.86916 A2 1.92252 -0.00659 -0.00124 -0.04381 -0.04610 1.87642 A3 1.95738 -0.00402 -0.00006 -0.03897 -0.03885 1.91852 A4 1.93209 0.00377 0.00026 0.05114 0.05214 1.98423 A5 1.88211 -0.00725 -0.00140 -0.03250 -0.03485 1.84726 A6 1.92891 0.00599 0.00178 0.03560 0.03700 1.96591 A7 1.86869 -0.00651 -0.00273 -0.05094 -0.05432 1.81437 A8 1.83680 0.00485 0.00054 0.01419 0.01561 1.85241 A9 1.91876 -0.01023 -0.00109 -0.06851 -0.06914 1.84962 A10 1.97445 0.00226 0.00189 0.03744 0.03877 2.01321 A11 1.94697 0.00474 0.00140 0.01290 0.00863 1.95560 A12 1.91403 0.00403 -0.00013 0.04798 0.04708 1.96111 A13 1.86978 -0.00698 -0.00270 -0.05344 -0.05695 1.81283 A14 1.82316 0.00424 0.00008 0.01135 0.01235 1.83551 A15 1.93261 -0.00885 -0.00061 -0.05389 -0.05472 1.87790 A16 1.98403 0.00334 0.00221 0.04111 0.04301 2.02704 A17 1.93690 0.00342 0.00106 0.00067 -0.00333 1.93357 A18 1.91375 0.00403 -0.00014 0.04869 0.04802 1.96177 A19 1.85045 0.00680 0.00099 0.02543 0.02684 1.87729 A20 1.93465 0.00404 0.00036 0.05185 0.05291 1.98756 A21 1.87400 -0.00603 -0.00170 -0.02704 -0.02961 1.84439 A22 1.91351 -0.00637 -0.00154 -0.04609 -0.04871 1.86480 A23 1.96794 -0.00309 0.00029 -0.02840 -0.02803 1.93991 A24 1.92201 0.00487 0.00155 0.02659 0.02787 1.94989 A25 2.01298 0.01153 0.00340 0.04428 0.04756 2.06055 A26 1.99318 -0.00007 0.00253 0.03212 0.03488 2.02806 A27 2.27701 -0.01146 -0.00593 -0.07642 -0.08246 2.19455 A28 1.98024 0.00091 0.00209 0.03895 0.04151 2.02175 A29 2.01859 0.01132 0.00359 0.04217 0.04552 2.06411 A30 2.28436 -0.01223 -0.00568 -0.08112 -0.08703 2.19732 A31 1.94697 0.00035 0.00120 -0.00571 -0.00442 1.94255 A32 1.85193 -0.00216 -0.00195 -0.01372 -0.01735 1.83458 A33 1.89295 0.00378 -0.00083 0.03888 0.03808 1.93103 A34 1.89086 -0.00036 -0.00065 -0.00780 -0.00787 1.88299 A35 2.03168 -0.00687 -0.00138 -0.05179 -0.05252 1.97916 A36 1.83815 0.00581 0.00360 0.04490 0.04802 1.88617 A37 1.89233 0.00359 -0.00086 0.03828 0.03725 1.92958 A38 1.91418 -0.00034 0.00012 -0.00405 -0.00488 1.90930 A39 1.88977 -0.00193 -0.00070 -0.01586 -0.01632 1.87345 A40 1.92810 0.00045 0.00273 0.01643 0.01910 1.94720 A41 1.94514 -0.00164 -0.00072 -0.02662 -0.02742 1.91772 A42 1.89388 -0.00018 -0.00056 -0.00878 -0.00930 1.88458 A43 2.30316 -0.00168 0.00110 -0.00739 -0.00624 2.29692 A44 1.88713 -0.00461 0.00111 -0.00765 -0.00678 1.88035 A45 2.09277 0.00628 -0.00221 0.01481 0.01270 2.10548 A46 1.87451 0.02464 0.00089 0.08711 0.09004 1.96455 A47 1.89760 -0.00643 0.00116 -0.01546 -0.01489 1.88271 A48 2.29496 -0.00163 0.00082 -0.00463 -0.00483 2.29013 A49 2.08829 0.00832 -0.00190 0.02496 0.02204 2.11033 D1 -1.01762 0.00046 0.00177 0.02583 0.02655 -0.99107 D2 -3.12302 -0.00143 0.00065 0.00048 0.00122 -3.12180 D3 1.10022 -0.00372 0.00105 -0.02946 -0.02726 1.07296 D4 1.06662 0.00623 0.00178 0.08076 0.08091 1.14754 D5 -1.03879 0.00435 0.00065 0.05542 0.05559 -0.98320 D6 -3.09873 0.00205 0.00105 0.02548 0.02711 -3.07162 D7 -3.06041 0.00630 0.00313 0.06705 0.07035 -2.99005 D8 1.11737 0.00442 0.00201 0.04170 0.04503 1.16240 D9 -0.94257 0.00212 0.00241 0.01176 0.01655 -0.92602 D10 0.00599 0.00030 0.00016 0.00171 0.00210 0.00809 D11 2.08142 -0.00113 -0.00090 -0.01048 -0.01040 2.07102 D12 -2.10173 0.00342 0.00016 0.03541 0.03626 -2.06547 D13 -2.07187 0.00136 0.00115 0.00967 0.01001 -2.06186 D14 0.00355 -0.00007 0.00009 -0.00252 -0.00249 0.00107 D15 2.10359 0.00448 0.00115 0.04337 0.04417 2.14776 D16 2.09926 -0.00367 -0.00030 -0.04422 -0.04480 2.05446 D17 -2.10850 -0.00510 -0.00136 -0.05641 -0.05730 -2.16580 D18 -0.00847 -0.00055 -0.00031 -0.01052 -0.01064 -0.01911 D19 -1.02290 0.00242 -0.00015 -0.00184 -0.00054 -1.02344 D20 2.10136 0.00174 -0.00020 -0.01770 -0.01591 2.08545 D21 -3.03948 -0.00094 0.00003 0.00322 0.00313 -3.03635 D22 0.08478 -0.00162 -0.00003 -0.01264 -0.01224 0.07254 D23 1.12967 -0.00460 -0.00050 -0.06036 -0.06111 1.06855 D24 -2.02926 -0.00527 -0.00055 -0.07622 -0.07648 -2.10574 D25 -2.03082 -0.00466 -0.00057 -0.01977 -0.01924 -2.05006 D26 1.10632 -0.00515 -0.00070 -0.02327 -0.02259 1.08373 D27 -0.01536 -0.00157 -0.00052 -0.01372 -0.01432 -0.02968 D28 3.12178 -0.00206 -0.00064 -0.01723 -0.01767 3.10411 D29 2.15243 0.00924 0.00168 0.08903 0.09114 2.24358 D30 -0.99361 0.00875 0.00156 0.08552 0.08780 -0.90582 D31 -1.16075 0.00390 -0.00105 0.00344 0.00122 -1.15953 D32 0.94591 0.00644 0.00182 0.04454 0.04558 0.99149 D33 3.00959 0.00491 0.00079 0.02243 0.02253 3.03213 D34 0.90952 -0.00786 -0.00428 -0.09628 -0.10131 0.80820 D35 3.01618 -0.00531 -0.00141 -0.05518 -0.05695 2.95923 D36 -1.20332 -0.00684 -0.00243 -0.07729 -0.08000 -1.28332 D37 3.11091 0.00155 -0.00100 -0.00219 -0.00295 3.10796 D38 -1.06561 0.00410 0.00187 0.03890 0.04141 -1.02420 D39 0.99807 0.00257 0.00085 0.01679 0.01836 1.01643 D40 1.01744 -0.00153 -0.00172 -0.03249 -0.03340 0.98405 D41 -1.07187 -0.00684 -0.00192 -0.08411 -0.08466 -1.15653 D42 3.06322 -0.00629 -0.00301 -0.06478 -0.06799 2.99523 D43 3.12743 0.00111 -0.00044 -0.00517 -0.00559 3.12184 D44 1.03811 -0.00420 -0.00064 -0.05679 -0.05685 0.98127 D45 -1.10998 -0.00365 -0.00172 -0.03746 -0.04017 -1.15016 D46 -1.09691 0.00389 -0.00087 0.03201 0.03018 -1.06673 D47 3.09696 -0.00141 -0.00107 -0.01961 -0.02108 3.07588 D48 0.94886 -0.00087 -0.00215 -0.00028 -0.00440 0.94446 D49 -1.11268 0.00507 0.00051 0.01720 0.01621 -1.09647 D50 2.02983 0.00482 0.00054 0.01840 0.01811 2.04794 D51 -3.11741 0.00246 0.00082 0.01451 0.01521 -3.10220 D52 0.02509 0.00221 0.00085 0.01571 0.01712 0.04221 D53 0.99897 -0.00815 -0.00133 -0.08208 -0.08373 0.91524 D54 -2.14171 -0.00840 -0.00130 -0.08088 -0.08183 -2.22354 D55 -1.16314 -0.00216 0.00050 0.00136 0.00263 -1.16050 D56 3.06429 -0.00061 0.00178 0.02199 0.02443 3.08872 D57 1.09690 -0.00795 -0.00104 -0.04051 -0.04020 1.05670 D58 3.04587 0.01008 0.00359 0.10251 0.10612 -3.13120 D59 0.99011 0.01163 0.00488 0.12314 0.12792 1.11803 D60 -0.97728 0.00429 0.00205 0.06064 0.06329 -0.91400 D61 0.83959 0.00029 0.00016 0.01281 0.01253 0.85212 D62 -1.21616 0.00184 0.00144 0.03344 0.03433 -1.18183 D63 3.09963 -0.00550 -0.00138 -0.02906 -0.03030 3.06932 D64 -0.07180 0.00271 0.00055 0.03104 0.03106 -0.04075 D65 -3.13787 -0.00174 -0.00054 -0.04899 -0.04940 3.09592 D66 -2.10360 -0.00009 0.00023 0.03273 0.03136 -2.07224 D67 1.11352 -0.00454 -0.00085 -0.04729 -0.04909 1.06443 D68 2.03623 0.00675 0.00089 0.09289 0.09348 2.12971 D69 -1.02983 0.00231 -0.00020 0.01286 0.01302 -1.01681 D70 0.00762 0.00043 0.00023 0.00464 0.00519 0.01281 D71 -3.13506 0.00075 0.00020 0.00331 0.00322 -3.13184 D72 -3.13926 -0.00007 0.00011 0.00093 0.00200 -3.13726 D73 0.00124 0.00024 0.00007 -0.00040 0.00003 0.00127 D74 0.03897 0.00301 0.00127 0.02883 0.03090 0.06987 D75 -2.05904 0.00091 0.00002 -0.00007 0.00001 -2.05903 D76 2.11726 0.00193 -0.00064 0.01766 0.01732 2.13458 D77 2.25096 0.00137 0.00107 0.01405 0.01573 2.26669 D78 0.15295 -0.00073 -0.00017 -0.01485 -0.01515 0.13779 D79 -1.95394 0.00028 -0.00083 0.00287 0.00216 -1.95178 D80 -1.93756 0.00102 0.00209 0.00576 0.00763 -1.92993 D81 2.24761 -0.00108 0.00085 -0.02315 -0.02326 2.22435 D82 0.14072 -0.00007 0.00018 -0.00542 -0.00595 0.13478 D83 -0.12858 0.00084 0.00022 0.02289 0.02408 -0.10451 D84 2.99814 0.00018 0.00021 0.00907 0.01052 3.00866 D85 0.12392 -0.00137 -0.00041 -0.03034 -0.03185 0.09207 D86 -3.08276 0.00206 0.00069 0.03740 0.03756 -3.04520 Item Value Threshold Converged? Maximum Force 0.055487 0.000450 NO RMS Force 0.009250 0.000300 NO Maximum Displacement 0.274699 0.001800 NO RMS Displacement 0.056616 0.001200 NO Predicted change in Energy=-3.076982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535759 -0.368964 -0.024929 2 6 0 0.403456 -0.285328 0.004836 3 6 0 -0.489348 2.212864 -0.004749 4 6 0 -2.037002 1.041147 -0.021845 5 1 0 -1.822132 -0.927304 -0.898035 6 1 0 -2.613877 1.299757 -0.891097 7 6 0 0.748482 0.535604 -1.201115 8 1 0 1.323280 0.075689 -1.973802 9 6 0 0.290740 1.794049 -1.210357 10 1 0 0.436877 2.507137 -1.990345 11 1 0 -0.891258 3.210117 -0.023418 12 1 0 0.746886 -1.304033 -0.018115 13 6 0 0.296870 1.923633 1.279596 14 1 0 -0.263766 2.213692 2.156820 15 1 0 1.177304 2.557509 1.221585 16 6 0 0.775191 0.426409 1.311234 17 1 0 0.345492 -0.112024 2.149884 18 1 0 1.851947 0.386255 1.405119 19 6 0 -2.035757 -0.980028 1.234376 20 8 0 -1.832228 -2.036320 1.731244 21 8 0 -2.841065 -0.046084 1.866000 22 6 0 -2.830864 1.182642 1.227553 23 8 0 -3.391134 2.117369 1.695876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.785896 2.652951 0.000000 4 C 1.496553 2.777784 1.941247 0.000000 5 H 1.075206 2.486071 3.526319 2.165336 0.000000 6 H 2.167306 3.524129 2.476489 1.074831 2.363622 7 C 2.723860 1.499097 2.403480 3.066785 2.973215 8 H 3.488541 2.211655 3.424953 4.004215 3.472302 9 C 3.069196 2.411059 1.495805 2.719890 3.459412 10 H 4.003262 3.432160 2.210674 3.484852 4.253428 11 H 3.636648 3.727629 1.075358 2.452990 4.330096 12 H 2.466752 1.075281 3.727870 3.640043 2.741539 13 C 3.211902 2.552623 1.533407 2.814158 4.166544 14 H 3.612216 3.364717 2.173308 3.043979 4.650430 15 H 4.180760 3.187639 2.097714 3.765266 5.062937 16 C 2.785397 1.533438 2.553878 3.172291 3.668719 17 H 2.887028 2.152817 3.277881 3.423812 3.827935 18 H 3.753924 2.123663 3.287232 4.193929 4.530873 19 C 1.486353 2.818534 3.757840 2.379757 2.143733 20 O 2.439695 3.323363 4.782526 3.547683 2.853616 21 O 2.320278 3.748077 3.759404 2.322187 3.074844 22 C 2.377707 3.756434 2.839475 1.487021 3.160306 23 O 3.547596 4.799112 3.364759 2.437723 4.296531 6 7 8 9 10 6 H 0.000000 7 C 3.462008 0.000000 8 H 4.262839 1.067220 0.000000 9 C 2.963621 1.339140 2.145168 0.000000 10 H 3.460233 2.146374 2.588034 1.066879 0.000000 11 H 2.714730 3.350931 4.304975 2.193443 2.475262 12 H 4.340109 2.187180 2.461823 3.350764 4.302419 13 C 3.684233 2.878282 3.879821 2.493330 3.324544 14 H 3.955767 3.887976 4.914449 3.438235 4.216158 15 H 4.518674 3.184567 4.048609 2.698742 3.296553 16 C 4.135067 2.514864 3.348861 2.909219 3.917181 17 H 4.471974 3.436716 4.242179 3.863590 4.899984 18 H 5.103987 2.834149 3.434101 3.355588 4.246144 19 C 3.170059 3.997592 4.763409 4.368616 5.354723 20 O 4.314748 4.676920 5.305202 5.275579 6.296194 21 O 3.076440 4.757142 5.665745 4.760070 5.668795 22 C 2.132950 4.373648 5.360123 4.007696 4.773603 23 O 2.822241 5.294427 6.313532 4.701800 5.328585 11 12 13 14 15 11 H 0.000000 12 H 4.802196 0.000000 13 C 2.182781 3.507762 0.000000 14 H 2.477912 4.257481 1.080726 0.000000 15 H 2.500975 4.078434 1.086429 1.752015 0.000000 16 C 3.508187 2.182292 1.572092 2.233568 2.170557 17 H 4.158053 2.506435 2.214422 2.404204 2.946193 18 H 4.188089 2.470592 2.190332 2.894966 2.281047 19 C 4.522083 3.068683 3.724841 3.767054 4.778921 20 O 5.611538 3.201301 4.518658 4.550141 5.515460 21 O 4.239634 4.243314 3.751039 3.440004 4.831279 22 C 3.072077 4.531614 3.214731 2.918320 4.237417 23 O 3.224818 5.636218 3.716476 3.162622 4.614033 16 17 18 19 20 16 C 0.000000 17 H 1.085303 0.000000 18 H 1.081587 1.752816 0.000000 19 C 3.144106 2.694797 4.124333 0.000000 20 O 3.611104 2.936093 4.421354 1.184928 0.000000 21 O 3.688946 3.199857 4.735366 1.385540 2.235386 22 C 3.685447 3.551914 4.753366 2.304209 3.407740 23 O 4.512822 4.374779 5.529123 3.412315 4.436729 21 22 23 21 O 0.000000 22 C 1.384734 0.000000 23 O 2.238760 1.186146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325269 0.736234 -0.941775 2 6 0 -1.275841 1.325893 -0.015935 3 6 0 -1.284785 -1.326880 0.013475 4 6 0 0.322164 -0.760103 -0.916536 5 1 0 0.297248 1.151606 -1.933112 6 1 0 0.293443 -1.211646 -1.891496 7 6 0 -2.391681 0.660036 -0.763483 8 1 0 -3.106090 1.280750 -1.256729 9 6 0 -2.391785 -0.679085 -0.756165 10 1 0 -3.104011 -1.307244 -1.242356 11 1 0 -1.258286 -2.401687 -0.008493 12 1 0 -1.268420 2.400214 -0.060760 13 6 0 -1.215481 -0.769671 1.440378 14 1 0 -0.411397 -1.224839 2.000948 15 1 0 -2.153182 -1.062198 1.904569 16 6 0 -1.150872 0.800952 1.419423 17 1 0 -0.228776 1.168182 1.858472 18 1 0 -1.976469 1.210554 1.985504 19 6 0 1.532495 1.152326 -0.181039 20 8 0 1.920384 2.219798 0.156750 21 8 0 2.227138 0.005591 0.168516 22 6 0 1.543698 -1.151796 -0.164430 23 8 0 1.957087 -2.216779 0.154731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2476703 0.8269438 0.6367333 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 813.8837900561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.642237549 A.U. after 14 cycles Convg = 0.8811D-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 0.070326389 0.009424594 -0.009934758 2 6 -0.064004190 -0.001057351 -0.006878405 3 6 -0.053924132 -0.039793334 -0.002918019 4 6 0.058290262 0.036030947 -0.008449011 5 1 0.006411937 -0.004566624 -0.000077079 6 1 0.002401241 0.007001076 -0.000858542 7 6 -0.009913588 0.008773697 0.012657662 8 1 -0.000270642 0.002639652 -0.006269247 9 6 -0.001866450 -0.014105881 0.012459181 10 1 0.001618159 -0.002139131 -0.006411539 11 1 -0.001429360 -0.000090496 -0.002789856 12 1 -0.002651073 -0.001496985 -0.001765571 13 6 0.005799224 -0.005288875 -0.005115993 14 1 -0.001099549 -0.003539951 0.000678951 15 1 -0.001716415 0.000382264 0.003899435 16 6 -0.011611234 0.003490976 0.002170865 17 1 0.001936739 0.002016015 -0.000630876 18 1 0.000637375 0.000697646 0.001641243 19 6 -0.001859730 0.006456389 0.005900005 20 8 0.003665703 -0.013379337 0.000399637 21 8 0.002386370 0.001310229 0.006198504 22 6 0.001146026 -0.003113347 0.005321277 23 8 -0.004273063 0.010347826 0.000772136 ------------------------------------------------------------------- Cartesian Forces: Max 0.070326389 RMS 0.017127171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075755858 RMS 0.009044337 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= -2.75D-02 DEPred=-3.08D-02 R= 8.93D-01 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6913D+00 Trust test= 8.93D-01 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00257 0.00294 0.00430 Eigenvalues --- 0.00443 0.00626 0.01064 0.01928 0.02973 Eigenvalues --- 0.03022 0.03386 0.03982 0.04099 0.04348 Eigenvalues --- 0.04801 0.05069 0.05120 0.05218 0.05374 Eigenvalues --- 0.05562 0.06537 0.07260 0.07649 0.07808 Eigenvalues --- 0.08028 0.08195 0.09058 0.10040 0.11168 Eigenvalues --- 0.12069 0.14862 0.15538 0.16000 0.19212 Eigenvalues --- 0.19683 0.20098 0.21869 0.24044 0.24992 Eigenvalues --- 0.25630 0.26405 0.26457 0.27425 0.27751 Eigenvalues --- 0.28849 0.28922 0.30172 0.31250 0.31461 Eigenvalues --- 0.31530 0.31582 0.31582 0.31638 0.37179 Eigenvalues --- 0.37222 0.37230 0.37230 0.41724 0.90319 Eigenvalues --- 0.910451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13080113D-02 EMin= 2.35665148D-03 Quartic linear search produced a step of 0.17602. Iteration 1 RMS(Cart)= 0.05915950 RMS(Int)= 0.00234406 Iteration 2 RMS(Cart)= 0.00225747 RMS(Int)= 0.00071573 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00071570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071570 Iteration 1 RMS(Cart)= 0.00005280 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.07576 0.00000 0.00000 0.00000 3.66842 R2 2.82807 0.00364 0.00759 0.00366 0.01057 2.83865 R3 2.03184 0.00073 -0.00009 0.00244 0.00235 2.03419 R4 2.80880 0.00767 0.00163 0.02979 0.03129 2.84009 R5 2.83288 -0.00813 -0.00500 -0.03025 -0.03508 2.79780 R6 2.03199 0.00061 -0.00057 0.00220 0.00163 2.03362 R7 2.89778 -0.00023 0.00153 0.00262 0.00424 2.90202 R8 3.66843 -0.07524 0.00000 0.00000 0.00000 3.66843 R9 2.82666 -0.00696 -0.00393 -0.02496 -0.02858 2.79808 R10 2.03213 0.00050 -0.00055 0.00181 0.00126 2.03339 R11 2.89772 -0.00084 0.00106 0.00176 0.00304 2.90076 R12 2.03114 0.00109 -0.00001 0.00368 0.00367 2.03480 R13 2.81006 0.00772 0.00163 0.02908 0.03100 2.84106 R14 2.01675 0.00326 0.00062 0.01098 0.01160 2.02835 R15 2.53061 -0.01528 0.01220 -0.06343 -0.05072 2.47989 R16 2.01611 0.00348 0.00051 0.01179 0.01230 2.02841 R17 2.04228 0.00017 0.00011 0.00050 0.00061 2.04289 R18 2.05305 -0.00138 0.00006 -0.00406 -0.00400 2.04905 R19 2.97082 -0.00990 0.00565 -0.02442 -0.01833 2.95250 R20 2.05093 -0.00225 -0.00071 -0.00643 -0.00714 2.04379 R21 2.04390 0.00075 0.00081 0.00200 0.00281 2.04671 R22 2.23919 0.01272 0.00808 0.01352 0.02159 2.26078 R23 2.61829 0.00673 -0.03010 0.04774 0.01728 2.63557 R24 2.61677 0.00645 -0.02661 0.04179 0.01507 2.63183 R25 2.24149 0.01048 0.00781 0.01081 0.01863 2.26012 A1 1.86916 0.00346 0.00537 -0.00009 0.00506 1.87421 A2 1.87642 -0.00220 -0.00811 -0.02447 -0.03282 1.84360 A3 1.91852 -0.00461 -0.00684 -0.04232 -0.04906 1.86947 A4 1.98423 0.00062 0.00918 0.04206 0.05116 2.03539 A5 1.84726 0.00016 -0.00613 0.00581 -0.00123 1.84603 A6 1.96591 0.00246 0.00651 0.01607 0.02064 1.98655 A7 1.81437 -0.00289 -0.00956 -0.01256 -0.02159 1.79278 A8 1.85241 0.00121 0.00275 -0.01859 -0.01558 1.83684 A9 1.84962 -0.00330 -0.01217 -0.03053 -0.04231 1.80732 A10 2.01321 0.00063 0.00682 0.00984 0.01554 2.02876 A11 1.95560 0.00335 0.00152 0.01836 0.01706 1.97266 A12 1.96111 0.00014 0.00829 0.02301 0.03047 1.99158 A13 1.81283 -0.00315 -0.01002 -0.01289 -0.02243 1.79040 A14 1.83551 0.00154 0.00217 -0.01032 -0.00797 1.82754 A15 1.87790 -0.00284 -0.00963 -0.02928 -0.03867 1.83923 A16 2.02704 0.00046 0.00757 0.00226 0.00898 2.03602 A17 1.93357 0.00288 -0.00059 0.01710 0.01393 1.94751 A18 1.96177 0.00032 0.00845 0.02420 0.03233 1.99410 A19 1.87729 0.00312 0.00473 -0.00242 0.00226 1.87956 A20 1.98756 0.00037 0.00931 0.03785 0.04671 2.03427 A21 1.84439 0.00091 -0.00521 0.01088 0.00465 1.84904 A22 1.86480 -0.00222 -0.00857 -0.02517 -0.03368 1.83112 A23 1.93991 -0.00501 -0.00493 -0.04977 -0.05463 1.88528 A24 1.94989 0.00267 0.00491 0.02577 0.02849 1.97838 A25 2.06055 0.00531 0.00837 0.02443 0.03189 2.09244 A26 2.02806 0.00057 0.00614 0.01500 0.02106 2.04912 A27 2.19455 -0.00590 -0.01452 -0.03988 -0.05505 2.13950 A28 2.02175 0.00085 0.00731 0.01747 0.02489 2.04664 A29 2.06411 0.00525 0.00801 0.02393 0.03113 2.09524 A30 2.19732 -0.00610 -0.01532 -0.04125 -0.05723 2.14009 A31 1.94255 0.00093 -0.00078 -0.00584 -0.00674 1.93581 A32 1.83458 0.00214 -0.00305 0.03156 0.02785 1.86243 A33 1.93103 -0.00149 0.00670 0.00312 0.00925 1.94028 A34 1.88299 -0.00055 -0.00139 -0.00235 -0.00350 1.87949 A35 1.97916 -0.00164 -0.00924 -0.02959 -0.03872 1.94045 A36 1.88617 0.00095 0.00845 0.00826 0.01621 1.90237 A37 1.92958 -0.00149 0.00656 0.00331 0.00959 1.93917 A38 1.90930 0.00110 -0.00086 0.00739 0.00645 1.91575 A39 1.87345 0.00167 -0.00287 0.01550 0.01281 1.88626 A40 1.94720 0.00015 0.00336 -0.00710 -0.00384 1.94336 A41 1.91772 -0.00056 -0.00483 -0.01036 -0.01517 1.90254 A42 1.88458 -0.00077 -0.00164 -0.00809 -0.00991 1.87468 A43 2.29692 -0.00573 -0.00110 -0.02642 -0.02704 2.26988 A44 1.88035 -0.00013 -0.00119 0.00264 -0.00049 1.87985 A45 2.10548 0.00583 0.00224 0.02254 0.02519 2.13067 A46 1.96455 -0.00016 0.01585 -0.00689 0.00666 1.97121 A47 1.88271 -0.00059 -0.00262 0.00001 -0.00437 1.87834 A48 2.29013 -0.00416 -0.00085 -0.01859 -0.01972 2.27041 A49 2.11033 0.00475 0.00388 0.01836 0.02185 2.13218 D1 -0.99107 0.00064 0.00467 0.00781 0.01239 -0.97868 D2 -3.12180 0.00078 0.00021 0.01163 0.01223 -3.10958 D3 1.07296 0.00166 -0.00480 0.00945 0.00489 1.07785 D4 1.14754 0.00211 0.01424 0.04404 0.05734 1.20488 D5 -0.98320 0.00225 0.00979 0.04785 0.05718 -0.92602 D6 -3.07162 0.00312 0.00477 0.04567 0.04985 -3.02177 D7 -2.99005 0.00091 0.01238 0.02233 0.03520 -2.95485 D8 1.16240 0.00105 0.00793 0.02614 0.03504 1.19744 D9 -0.92602 0.00192 0.00291 0.02396 0.02771 -0.89832 D10 0.00809 0.00008 0.00037 0.00293 0.00338 0.01147 D11 2.07102 -0.00037 -0.00183 -0.00747 -0.00913 2.06188 D12 -2.06547 0.00388 0.00638 0.05623 0.06301 -2.00246 D13 -2.06186 0.00014 0.00176 0.00856 0.01017 -2.05169 D14 0.00107 -0.00031 -0.00044 -0.00184 -0.00234 -0.00128 D15 2.14776 0.00394 0.00777 0.06186 0.06980 2.21756 D16 2.05446 -0.00349 -0.00789 -0.04292 -0.05104 2.00341 D17 -2.16580 -0.00394 -0.01009 -0.05332 -0.06355 -2.22935 D18 -0.01911 0.00030 -0.00187 0.01037 0.00859 -0.01052 D19 -1.02344 0.00129 -0.00009 -0.04585 -0.04572 -1.06916 D20 2.08545 0.00062 -0.00280 -0.09119 -0.09346 1.99199 D21 -3.03635 -0.00061 0.00055 -0.02832 -0.02803 -3.06438 D22 0.07254 -0.00127 -0.00215 -0.07366 -0.07577 -0.00323 D23 1.06855 -0.00306 -0.01076 -0.09547 -0.10676 0.96179 D24 -2.10574 -0.00373 -0.01346 -0.14080 -0.15450 -2.26024 D25 -2.05006 -0.00059 -0.00339 0.05932 0.05708 -1.99298 D26 1.08373 -0.00242 -0.00398 0.00019 -0.00339 1.08033 D27 -0.02968 -0.00067 -0.00252 0.03356 0.03185 0.00218 D28 3.10411 -0.00249 -0.00311 -0.02557 -0.02862 3.07549 D29 2.24358 0.00335 0.01604 0.09369 0.11085 2.35442 D30 -0.90582 0.00153 0.01545 0.03456 0.05037 -0.85544 D31 -1.15953 0.00073 0.00021 -0.01808 -0.01828 -1.17781 D32 0.99149 0.00067 0.00802 -0.01979 -0.01219 0.97930 D33 3.03213 0.00126 0.00397 -0.01689 -0.01333 3.01879 D34 0.80820 -0.00291 -0.01783 -0.04118 -0.05924 0.74896 D35 2.95923 -0.00298 -0.01002 -0.04289 -0.05315 2.90608 D36 -1.28332 -0.00239 -0.01408 -0.03999 -0.05429 -1.33761 D37 3.10796 0.00116 -0.00052 0.01044 0.01056 3.11852 D38 -1.02420 0.00110 0.00729 0.00873 0.01665 -1.00755 D39 1.01643 0.00169 0.00323 0.01163 0.01551 1.03195 D40 0.98405 -0.00107 -0.00588 -0.01503 -0.02092 0.96312 D41 -1.15653 -0.00200 -0.01490 -0.04437 -0.05834 -1.21487 D42 2.99523 -0.00084 -0.01197 -0.02988 -0.04224 2.95300 D43 3.12184 -0.00134 -0.00098 -0.02342 -0.02479 3.09705 D44 0.98127 -0.00227 -0.01001 -0.05277 -0.06221 0.91905 D45 -1.15016 -0.00111 -0.00707 -0.03828 -0.04611 -1.19626 D46 -1.06673 -0.00156 0.00531 -0.01526 -0.01030 -1.07703 D47 3.07588 -0.00249 -0.00371 -0.04460 -0.04772 3.02816 D48 0.94446 -0.00133 -0.00078 -0.03011 -0.03162 0.91284 D49 -1.09647 0.00236 0.00285 -0.00282 -0.00037 -1.09684 D50 2.04794 0.00073 0.00319 -0.05708 -0.05483 1.99311 D51 -3.10220 0.00232 0.00268 0.01709 0.01960 -3.08260 D52 0.04221 0.00068 0.00301 -0.03716 -0.03486 0.00735 D53 0.91524 -0.00132 -0.01474 -0.03600 -0.05089 0.86434 D54 -2.22354 -0.00296 -0.01440 -0.09026 -0.10535 -2.32890 D55 -1.16050 0.00054 0.00046 0.05667 0.05764 -1.10286 D56 3.08872 -0.00050 0.00430 0.04434 0.04922 3.13795 D57 1.05670 -0.00206 -0.00708 0.01560 0.00895 1.06565 D58 -3.13120 0.00436 0.01868 0.07927 0.09805 -3.03315 D59 1.11803 0.00333 0.02252 0.06694 0.08963 1.20766 D60 -0.91400 0.00176 0.01114 0.03820 0.04936 -0.86463 D61 0.85212 0.00086 0.00221 0.03964 0.04132 0.89344 D62 -1.18183 -0.00017 0.00604 0.02730 0.03290 -1.14893 D63 3.06932 -0.00174 -0.00533 -0.00144 -0.00737 3.06196 D64 -0.04075 0.00077 0.00547 0.05625 0.06154 0.02079 D65 3.09592 -0.00024 -0.00870 0.00257 -0.00584 3.09007 D66 -2.07224 -0.00092 0.00552 0.07805 0.08300 -1.98924 D67 1.06443 -0.00193 -0.00864 0.02437 0.01561 1.08004 D68 2.12971 0.00348 0.01646 0.12624 0.14311 2.27282 D69 -1.01681 0.00247 0.00229 0.07256 0.07573 -0.94108 D70 0.01281 0.00017 0.00091 0.00238 0.00341 0.01623 D71 -3.13184 0.00198 0.00057 0.06150 0.05955 -3.07229 D72 -3.13726 -0.00175 0.00035 -0.06155 -0.05836 3.08756 D73 0.00127 0.00006 0.00001 -0.00243 -0.00222 -0.00095 D74 0.06987 0.00084 0.00544 0.00360 0.00919 0.07906 D75 -2.05903 0.00038 0.00000 -0.00327 -0.00317 -2.06220 D76 2.13458 0.00162 0.00305 0.01828 0.02131 2.15589 D77 2.26669 -0.00040 0.00277 -0.02470 -0.02175 2.24494 D78 0.13779 -0.00085 -0.00267 -0.03157 -0.03410 0.10369 D79 -1.95178 0.00039 0.00038 -0.01003 -0.00963 -1.96141 D80 -1.92993 -0.00145 0.00134 -0.04037 -0.03915 -1.96908 D81 2.22435 -0.00191 -0.00409 -0.04724 -0.05150 2.17285 D82 0.13478 -0.00067 -0.00105 -0.02569 -0.02702 0.10775 D83 -0.10451 0.00189 0.00424 0.11702 0.12200 0.01749 D84 3.00866 0.00107 0.00185 0.07658 0.07776 3.08643 D85 0.09207 -0.00170 -0.00561 -0.11031 -0.11640 -0.02433 D86 -3.04520 -0.00079 0.00661 -0.06312 -0.05538 -3.10058 Item Value Threshold Converged? Maximum Force 0.012724 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.311736 0.001800 NO RMS Displacement 0.059329 0.001200 NO Predicted change in Energy=-8.034200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524365 -0.367841 -0.056907 2 6 0 0.414773 -0.291010 -0.009264 3 6 0 -0.486917 2.224376 -0.021673 4 6 0 -2.029837 1.046697 -0.051915 5 1 0 -1.769892 -0.964722 -0.918412 6 1 0 -2.598961 1.357549 -0.911512 7 6 0 0.737104 0.541775 -1.190172 8 1 0 1.264788 0.111663 -2.020021 9 6 0 0.285819 1.773987 -1.201691 10 1 0 0.416374 2.430160 -2.041068 11 1 0 -0.899947 3.217013 -0.065295 12 1 0 0.739565 -1.316273 -0.047133 13 6 0 0.244940 1.902977 1.288809 14 1 0 -0.373978 2.136694 2.143788 15 1 0 1.115507 2.548310 1.326069 16 6 0 0.714394 0.413153 1.322166 17 1 0 0.249321 -0.128053 2.134878 18 1 0 1.784890 0.384166 1.484176 19 6 0 -1.975323 -0.967326 1.245396 20 8 0 -1.749736 -2.043621 1.716530 21 8 0 -2.676101 0.015141 1.944543 22 6 0 -2.769769 1.216225 1.245791 23 8 0 -3.300315 2.182747 1.709234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.792334 2.672147 0.000000 4 C 1.502147 2.787005 1.941248 0.000000 5 H 1.076448 2.460325 3.552536 2.205492 0.000000 6 H 2.205012 3.551674 2.450293 1.076772 2.465836 7 C 2.688110 1.480531 2.386370 3.034227 2.937416 8 H 3.444287 2.219868 3.394911 3.949972 3.403149 9 C 3.028981 2.388038 1.480680 2.685740 3.436091 10 H 3.941088 3.396027 2.221765 3.443058 4.191102 11 H 3.638839 3.746713 1.076023 2.446855 4.355631 12 H 2.454587 1.076145 3.747146 3.640500 2.679569 13 C 3.177736 2.554881 1.535016 2.775854 4.141868 14 H 3.526917 3.339387 2.170176 2.958221 4.576508 15 H 4.169590 3.214947 2.118750 3.747915 5.069972 16 C 2.742962 1.535684 2.555304 3.133733 3.618067 17 H 2.829731 2.156681 3.275161 3.369965 3.754972 18 H 3.727146 2.136222 3.288626 4.165413 4.497600 19 C 1.502910 2.782829 3.742697 2.396305 2.173539 20 O 2.450328 3.276447 4.778269 3.571543 2.847340 21 O 2.340720 3.669413 3.679572 2.338292 3.158775 22 C 2.399442 3.740085 2.798973 1.503424 3.231108 23 O 3.574738 4.782739 3.303480 2.450790 4.376446 6 7 8 9 10 6 H 0.000000 7 C 3.445645 0.000000 8 H 4.208275 1.073358 0.000000 9 C 2.929092 1.312302 2.095558 0.000000 10 H 3.393911 2.095922 2.468943 1.073388 0.000000 11 H 2.657129 3.331994 4.260309 2.186267 2.501103 12 H 4.363741 2.181487 2.491415 3.329954 4.256289 13 C 3.636849 2.870617 3.898365 2.494173 3.375707 14 H 3.859077 3.859217 4.911579 3.429157 4.268934 15 H 4.496883 3.240500 4.141962 2.770836 3.440983 16 C 4.106035 2.515731 3.400595 2.899207 3.932999 17 H 4.427213 3.426741 4.283902 3.840804 4.900090 18 H 5.089690 2.876601 3.553050 3.375307 4.299567 19 C 3.232061 3.945458 4.724985 4.314603 5.297544 20 O 4.381294 4.617094 5.262548 5.218584 6.231074 21 O 3.156748 4.664091 5.590857 4.665329 5.592925 22 C 2.168664 4.322842 5.306905 3.954477 4.735884 23 O 2.835694 5.234510 6.247951 4.636910 5.285807 11 12 13 14 15 11 H 0.000000 12 H 4.820686 0.000000 13 C 2.207047 3.520364 0.000000 14 H 2.514713 4.238289 1.081051 0.000000 15 H 2.538723 4.118497 1.084311 1.748330 0.000000 16 C 3.520338 2.206021 1.562394 2.197773 2.172510 17 H 4.165459 2.532464 2.200212 2.348970 2.927006 18 H 4.199314 2.515770 2.171728 2.857823 2.270813 19 C 4.514758 3.027047 3.629062 3.606433 4.681820 20 O 5.618835 3.136265 4.442669 4.421571 5.426592 21 O 4.176860 4.172075 3.539264 3.136950 4.601711 22 C 3.036171 4.516705 3.092240 2.719095 4.108074 23 O 3.159182 5.625709 3.581042 2.958785 4.447464 16 17 18 19 20 16 C 0.000000 17 H 1.081525 0.000000 18 H 1.083074 1.744635 0.000000 19 C 3.024268 2.538622 4.002843 0.000000 20 O 3.501885 2.800115 4.294382 1.196355 0.000000 21 O 3.470047 2.935103 4.499840 1.394683 2.269062 22 C 3.576332 3.422348 4.636170 2.323584 3.447993 23 O 4.404450 4.256863 5.398598 3.448726 4.501837 21 22 23 21 O 0.000000 22 C 1.392706 0.000000 23 O 2.267935 1.196003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286612 -0.747058 -0.986462 2 6 0 1.264709 -1.338297 0.019654 3 6 0 1.279738 1.333807 0.020353 4 6 0 -0.283139 0.755042 -0.975082 5 1 0 -0.206397 -1.222279 -1.948997 6 1 0 -0.199399 1.243481 -1.931038 7 6 0 2.382504 -0.663744 -0.678546 8 1 0 3.114239 -1.246819 -1.204553 9 6 0 2.385039 0.648525 -0.687540 10 1 0 3.119251 1.222067 -1.220591 11 1 0 1.260080 2.407931 -0.040453 12 1 0 1.246784 -2.412736 -0.038194 13 6 0 1.087585 0.778920 1.438610 14 1 0 0.212520 1.208610 1.905833 15 1 0 1.953286 1.087443 2.014028 16 6 0 1.013318 -0.781676 1.428661 17 1 0 0.058401 -1.132703 1.795556 18 1 0 1.778010 -1.175423 2.086884 19 6 0 -1.503145 -1.158620 -0.205820 20 8 0 -1.881536 -2.248056 0.112323 21 8 0 -2.144706 0.002950 0.223475 22 6 0 -1.505320 1.164959 -0.201440 23 8 0 -1.891862 2.253766 0.107602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304627 0.8620633 0.6533565 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 817.9242049109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.648616840 A.U. after 17 cycles Convg = 0.6660D-08 -V/T = 2.0029 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 0.059693476 0.007928948 -0.001232668 2 6 -0.066390150 -0.001182562 -0.000140001 3 6 -0.052590891 -0.042023021 0.000614682 4 6 0.050284357 0.032333378 -0.002479709 5 1 0.002497885 -0.000721749 0.001746212 6 1 0.001630354 0.001857439 0.001711766 7 6 0.006117624 -0.020717875 0.001261340 8 1 -0.000643032 -0.000102490 0.000578210 9 6 -0.008249016 0.020343378 0.000683782 10 1 -0.000633192 -0.000332986 0.000555811 11 1 0.000218941 -0.000618732 -0.000311904 12 1 -0.001228569 0.000292111 0.000227054 13 6 -0.000109273 -0.001174900 -0.001429667 14 1 -0.000750350 0.000255015 -0.000300060 15 1 -0.000768164 0.000322551 0.001404852 16 6 -0.000795623 0.001037218 -0.001426182 17 1 0.001240805 0.000532280 0.000269644 18 1 0.000215531 -0.000916335 0.000140195 19 6 0.007201821 -0.000948059 0.003087022 20 8 -0.005933520 0.009736005 -0.004645795 21 8 0.000311928 -0.001101049 0.001249140 22 6 0.006771886 0.005676042 0.002715241 23 8 0.001907173 -0.010474608 -0.004278965 ------------------------------------------------------------------- Cartesian Forces: Max 0.066390150 RMS 0.015957114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067344894 RMS 0.007951983 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= -6.38D-03 DEPred=-8.03D-03 R= 7.94D-01 SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6644D+00 Trust test= 7.94D-01 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00248 0.00280 0.00297 0.00444 Eigenvalues --- 0.00457 0.00620 0.01011 0.01947 0.02876 Eigenvalues --- 0.03040 0.03336 0.03725 0.03866 0.04085 Eigenvalues --- 0.04304 0.05037 0.05153 0.05283 0.05586 Eigenvalues --- 0.05773 0.06662 0.07270 0.07792 0.08095 Eigenvalues --- 0.08123 0.08264 0.09111 0.10258 0.11599 Eigenvalues --- 0.12166 0.14686 0.15179 0.15973 0.19337 Eigenvalues --- 0.19608 0.20089 0.21972 0.24628 0.24909 Eigenvalues --- 0.25925 0.26400 0.26667 0.27457 0.27783 Eigenvalues --- 0.28608 0.29364 0.30094 0.31452 0.31461 Eigenvalues --- 0.31567 0.31582 0.31582 0.32895 0.37173 Eigenvalues --- 0.37208 0.37230 0.37231 0.49000 0.90986 Eigenvalues --- 0.952611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24267430D-03 EMin= 2.26339973D-03 Quartic linear search produced a step of 0.01024. Iteration 1 RMS(Cart)= 0.03323312 RMS(Int)= 0.00354299 Iteration 2 RMS(Cart)= 0.00261617 RMS(Int)= 0.00103889 Iteration 3 RMS(Cart)= 0.00002413 RMS(Int)= 0.00103858 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103858 Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000775 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06674 0.00000 0.00000 0.00000 3.66842 R2 2.83865 -0.00108 0.00011 -0.02679 -0.02633 2.81232 R3 2.03419 -0.00157 0.00002 -0.00475 -0.00472 2.02947 R4 2.84009 -0.00329 0.00032 -0.00102 -0.00088 2.83921 R5 2.79780 -0.00486 -0.00036 -0.02090 -0.02149 2.77630 R6 2.03362 -0.00066 0.00002 -0.00233 -0.00231 2.03131 R7 2.90202 -0.00132 0.00004 -0.00043 -0.00031 2.90171 R8 3.66843 -0.06734 0.00000 0.00000 0.00000 3.66843 R9 2.79808 -0.00489 -0.00029 -0.01834 -0.01876 2.77932 R10 2.03339 -0.00064 0.00001 -0.00241 -0.00240 2.03099 R11 2.90076 -0.00164 0.00003 -0.00335 -0.00329 2.89747 R12 2.03480 -0.00169 0.00004 -0.00467 -0.00463 2.03017 R13 2.84106 -0.00378 0.00032 -0.00226 -0.00170 2.83936 R14 2.02835 -0.00072 0.00012 0.00068 0.00080 2.02916 R15 2.47989 0.01519 -0.00052 0.03778 0.03688 2.51677 R16 2.02841 -0.00072 0.00013 0.00095 0.00108 2.02949 R17 2.04289 0.00025 0.00001 0.00107 0.00108 2.04397 R18 2.04905 -0.00038 -0.00004 -0.00194 -0.00198 2.04707 R19 2.95250 -0.00227 -0.00019 -0.00749 -0.00754 2.94496 R20 2.04379 -0.00060 -0.00007 -0.00352 -0.00359 2.04020 R21 2.04671 0.00026 0.00003 0.00180 0.00183 2.04854 R22 2.26078 -0.01171 0.00022 -0.00637 -0.00615 2.25463 R23 2.63557 -0.00527 0.00018 -0.02240 -0.02243 2.61314 R24 2.63183 -0.00390 0.00015 -0.01534 -0.01515 2.61668 R25 2.26012 -0.01097 0.00019 -0.00660 -0.00641 2.25371 A1 1.87421 0.00452 0.00005 0.00601 0.00604 1.88026 A2 1.84360 -0.00115 -0.00034 -0.01353 -0.01390 1.82970 A3 1.86947 -0.00374 -0.00050 -0.03514 -0.03656 1.83290 A4 2.03539 0.00026 0.00052 0.03180 0.03202 2.06741 A5 1.84603 -0.00143 -0.00001 -0.00393 -0.00322 1.84281 A6 1.98655 0.00142 0.00021 0.00891 0.00827 1.99482 A7 1.79278 -0.00195 -0.00022 -0.01663 -0.01655 1.77622 A8 1.83684 0.00252 -0.00016 -0.01242 -0.01254 1.82430 A9 1.80732 -0.00218 -0.00043 -0.00536 -0.00596 1.80136 A10 2.02876 -0.00150 0.00016 0.00812 0.00776 2.03651 A11 1.97266 0.00364 0.00017 0.00851 0.00854 1.98120 A12 1.99158 -0.00090 0.00031 0.00986 0.01011 2.00169 A13 1.79040 -0.00200 -0.00023 -0.01054 -0.01037 1.78003 A14 1.82754 0.00293 -0.00008 -0.00460 -0.00482 1.82272 A15 1.83923 -0.00238 -0.00040 -0.01739 -0.01772 1.82151 A16 2.03602 -0.00191 0.00009 0.00253 0.00220 2.03822 A17 1.94751 0.00405 0.00014 0.01358 0.01345 1.96096 A18 1.99410 -0.00107 0.00033 0.00918 0.00947 2.00357 A19 1.87956 0.00527 0.00002 0.00653 0.00628 1.88584 A20 2.03427 0.00029 0.00048 0.03240 0.03249 2.06676 A21 1.84904 -0.00194 0.00005 -0.00551 -0.00488 1.84416 A22 1.83112 -0.00164 -0.00034 -0.01323 -0.01350 1.81762 A23 1.88528 -0.00416 -0.00056 -0.04892 -0.05018 1.83509 A24 1.97838 0.00207 0.00029 0.02145 0.02047 1.99885 A25 2.09244 0.00143 0.00033 0.01323 0.01337 2.10581 A26 2.04912 -0.00353 0.00022 -0.00087 -0.00066 2.04847 A27 2.13950 0.00201 -0.00056 -0.01409 -0.01483 2.12466 A28 2.04664 -0.00369 0.00025 -0.00006 0.00019 2.04683 A29 2.09524 0.00149 0.00032 0.01293 0.01289 2.10813 A30 2.14009 0.00213 -0.00059 -0.01463 -0.01551 2.12458 A31 1.93581 0.00006 -0.00007 -0.00847 -0.00851 1.92730 A32 1.86243 0.00040 0.00029 0.01391 0.01410 1.87653 A33 1.94028 -0.00092 0.00009 0.00455 0.00442 1.94471 A34 1.87949 -0.00050 -0.00004 -0.00630 -0.00627 1.87321 A35 1.94045 -0.00116 -0.00040 -0.01172 -0.01203 1.92842 A36 1.90237 0.00226 0.00017 0.00914 0.00912 1.91149 A37 1.93917 -0.00051 0.00010 0.00581 0.00580 1.94497 A38 1.91575 0.00039 0.00007 0.00302 0.00312 1.91886 A39 1.88626 0.00008 0.00013 0.00418 0.00432 1.89058 A40 1.94336 -0.00190 -0.00004 -0.00532 -0.00528 1.93808 A41 1.90254 0.00257 -0.00016 0.00249 0.00224 1.90479 A42 1.87468 -0.00056 -0.00010 -0.01045 -0.01057 1.86410 A43 2.26988 0.00045 -0.00028 -0.00140 -0.00688 2.26300 A44 1.87985 0.00316 -0.00001 0.01265 0.01026 1.89012 A45 2.13067 -0.00348 0.00026 0.00077 -0.00424 2.12642 A46 1.97121 -0.00315 0.00007 -0.01546 -0.01222 1.95899 A47 1.87834 0.00336 -0.00004 0.01266 0.01003 1.88837 A48 2.27041 0.00013 -0.00020 -0.00050 -0.00706 2.26335 A49 2.13218 -0.00335 0.00022 -0.00033 -0.00656 2.12562 D1 -0.97868 -0.00272 0.00013 -0.01428 -0.01404 -0.99272 D2 -3.10958 -0.00123 0.00013 -0.01027 -0.00998 -3.11956 D3 1.07785 -0.00033 0.00005 -0.01350 -0.01327 1.06459 D4 1.20488 -0.00054 0.00059 0.01908 0.01938 1.22426 D5 -0.92602 0.00095 0.00059 0.02308 0.02343 -0.90259 D6 -3.02177 0.00186 0.00051 0.01985 0.02015 -3.00162 D7 -2.95485 -0.00143 0.00036 0.00403 0.00390 -2.95095 D8 1.19744 0.00006 0.00036 0.00804 0.00795 1.20539 D9 -0.89832 0.00096 0.00028 0.00481 0.00467 -0.89365 D10 0.01147 0.00006 0.00003 0.00979 0.00987 0.02134 D11 2.06188 0.00198 -0.00009 0.01771 0.01785 2.07973 D12 -2.00246 0.00333 0.00065 0.06565 0.06675 -1.93572 D13 -2.05169 -0.00196 0.00010 0.00284 0.00274 -2.04896 D14 -0.00128 -0.00004 -0.00002 0.01076 0.01071 0.00944 D15 2.21756 0.00131 0.00071 0.05870 0.05962 2.27717 D16 2.00341 -0.00284 -0.00052 -0.02942 -0.03054 1.97287 D17 -2.22935 -0.00092 -0.00065 -0.02150 -0.02257 -2.25192 D18 -0.01052 0.00042 0.00009 0.02644 0.02633 0.01582 D19 -1.06916 0.00058 -0.00047 -0.20394 -0.20381 -1.27297 D20 1.99199 0.00224 -0.00096 -0.03062 -0.03135 1.96064 D21 -3.06438 -0.00222 -0.00029 -0.19317 -0.19328 3.02552 D22 -0.00323 -0.00056 -0.00078 -0.01985 -0.02083 -0.02406 D23 0.96179 -0.00245 -0.00109 -0.23823 -0.23940 0.72240 D24 -2.26024 -0.00079 -0.00158 -0.06492 -0.06694 -2.32718 D25 -1.99298 -0.00132 0.00058 0.03655 0.03711 -1.95587 D26 1.08033 -0.00269 -0.00003 0.00844 0.00818 1.08851 D27 0.00218 -0.00022 0.00033 0.01464 0.01494 0.01711 D28 3.07549 -0.00159 -0.00029 -0.01346 -0.01399 3.06150 D29 2.35442 0.00080 0.00113 0.04833 0.04960 2.40402 D30 -0.85544 -0.00058 0.00052 0.02022 0.02067 -0.83478 D31 -1.17781 0.00433 -0.00019 0.01606 0.01567 -1.16215 D32 0.97930 0.00184 -0.00012 0.01540 0.01514 0.99444 D33 3.01879 0.00143 -0.00014 0.00693 0.00666 3.02546 D34 0.74896 0.00239 -0.00061 -0.00266 -0.00333 0.74564 D35 2.90608 -0.00010 -0.00054 -0.00332 -0.00385 2.90223 D36 -1.33761 -0.00051 -0.00056 -0.01179 -0.01233 -1.34994 D37 3.11852 0.00305 0.00011 0.02948 0.02953 -3.13513 D38 -1.00755 0.00055 0.00017 0.02881 0.02901 -0.97854 D39 1.03195 0.00014 0.00016 0.02035 0.02053 1.05247 D40 0.96312 0.00297 -0.00021 -0.00474 -0.00508 0.95804 D41 -1.21487 0.00070 -0.00060 -0.03905 -0.03921 -1.25409 D42 2.95300 0.00129 -0.00043 -0.03206 -0.03181 2.92119 D43 3.09705 0.00120 -0.00025 -0.00864 -0.00925 3.08780 D44 0.91905 -0.00108 -0.00064 -0.04295 -0.04339 0.87567 D45 -1.19626 -0.00049 -0.00047 -0.03597 -0.03598 -1.23225 D46 -1.07703 0.00026 -0.00011 -0.00856 -0.00893 -1.08597 D47 3.02816 -0.00201 -0.00049 -0.04287 -0.04307 2.98509 D48 0.91284 -0.00142 -0.00032 -0.03589 -0.03567 0.87717 D49 -1.09684 0.00291 0.00000 0.00456 0.00462 -1.09221 D50 1.99311 0.00143 -0.00056 -0.03308 -0.03388 1.95923 D51 -3.08260 0.00154 0.00020 0.01578 0.01611 -3.06648 D52 0.00735 0.00005 -0.00036 -0.02186 -0.02239 -0.01504 D53 0.86434 0.00077 -0.00052 -0.01540 -0.01581 0.84853 D54 -2.32890 -0.00071 -0.00108 -0.05304 -0.05432 -2.38321 D55 -1.10286 -0.00178 0.00059 0.02775 0.02851 -1.07435 D56 3.13795 -0.00145 0.00050 0.03170 0.03241 -3.11283 D57 1.06565 -0.00391 0.00009 0.00970 0.01003 1.07568 D58 -3.03315 0.00001 0.00100 0.04314 0.04410 -2.98905 D59 1.20766 0.00034 0.00092 0.04709 0.04800 1.25566 D60 -0.86463 -0.00212 0.00051 0.02509 0.02562 -0.83901 D61 0.89344 -0.00025 0.00042 0.01607 0.01643 0.90987 D62 -1.14893 0.00007 0.00034 0.02001 0.02033 -1.12860 D63 3.06196 -0.00238 -0.00008 -0.00198 -0.00205 3.05991 D64 0.02079 -0.00011 0.00063 -0.02406 -0.02345 -0.00266 D65 3.09007 0.00202 -0.00006 0.16561 0.16537 -3.02775 D66 -1.98924 -0.00327 0.00085 -0.00593 -0.00586 -1.99510 D67 1.08004 -0.00114 0.00016 0.18373 0.18296 1.26300 D68 2.27282 0.00023 0.00147 0.02926 0.03110 2.30392 D69 -0.94108 0.00235 0.00078 0.21893 0.21992 -0.72116 D70 0.01623 -0.00005 0.00003 -0.00680 -0.00685 0.00938 D71 -3.07229 0.00151 0.00061 0.03099 0.03113 -3.04115 D72 3.08756 -0.00150 -0.00060 -0.03456 -0.03492 3.05265 D73 -0.00095 0.00006 -0.00002 0.00323 0.00306 0.00211 D74 0.07906 -0.00040 0.00009 -0.01585 -0.01578 0.06327 D75 -2.06220 0.00081 -0.00003 -0.02010 -0.02016 -2.08236 D76 2.15589 0.00102 0.00022 -0.00559 -0.00543 2.15046 D77 2.24494 -0.00185 -0.00022 -0.03207 -0.03227 2.21267 D78 0.10369 -0.00064 -0.00035 -0.03632 -0.03665 0.06704 D79 -1.96141 -0.00043 -0.00010 -0.02182 -0.02192 -1.98333 D80 -1.96908 -0.00174 -0.00040 -0.04115 -0.04155 -2.01063 D81 2.17285 -0.00053 -0.00053 -0.04540 -0.04593 2.12692 D82 0.10775 -0.00032 -0.00028 -0.03090 -0.03120 0.07655 D83 0.01749 0.00048 0.00125 0.00475 0.00620 0.02369 D84 3.08643 0.00216 0.00080 0.16110 0.16221 -3.03455 D85 -0.02433 -0.00023 -0.00119 0.01244 0.01105 -0.01328 D86 -3.10058 -0.00230 -0.00057 -0.15889 -0.15975 3.02286 Item Value Threshold Converged? Maximum Force 0.017943 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.182071 0.001800 NO RMS Displacement 0.034270 0.001200 NO Predicted change in Energy=-3.592941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515050 -0.356829 -0.068239 2 6 0 0.424083 -0.292042 -0.005025 3 6 0 -0.480399 2.231895 -0.028495 4 6 0 -2.015884 1.044554 -0.059347 5 1 0 -1.741982 -0.975940 -0.915923 6 1 0 -2.594830 1.385888 -0.897486 7 6 0 0.735306 0.524698 -1.185913 8 1 0 1.229305 0.092525 -2.035737 9 6 0 0.281395 1.776681 -1.201339 10 1 0 0.388771 2.405790 -2.065100 11 1 0 -0.903617 3.218518 -0.079046 12 1 0 0.729404 -1.322210 -0.036514 13 6 0 0.228327 1.903020 1.290778 14 1 0 -0.421542 2.110099 2.130237 15 1 0 1.083679 2.562419 1.374594 16 6 0 0.708197 0.420732 1.325031 17 1 0 0.244912 -0.118050 2.137848 18 1 0 1.777339 0.397343 1.502613 19 6 0 -1.928304 -0.941570 1.252606 20 8 0 -1.840693 -2.063264 1.649613 21 8 0 -2.579753 0.039771 1.977009 22 6 0 -2.681525 1.228968 1.275003 23 8 0 -3.314806 2.150790 1.689152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.788113 2.681212 0.000000 4 C 1.488216 2.782603 1.941248 0.000000 5 H 1.073949 2.447303 3.559401 2.211593 0.000000 6 H 2.211478 3.567319 2.437559 1.074321 2.511159 7 C 2.662778 1.469157 2.394175 3.018021 2.908912 8 H 3.406531 2.218122 3.395440 3.917107 3.350246 9 C 3.010481 2.393981 1.470753 2.667892 3.428184 10 H 3.904363 3.394621 2.221138 3.414436 4.158944 11 H 3.627268 3.753971 1.074753 2.442058 4.358521 12 H 2.443469 1.074923 3.754378 3.624734 2.645943 13 C 3.161204 2.556506 1.533275 2.756135 4.127961 14 H 3.480630 3.323357 2.162966 2.910599 4.532802 15 H 4.166193 3.238265 2.127027 3.737296 5.074526 16 C 2.736536 1.535519 2.554429 3.118697 3.602215 17 H 2.832190 2.157378 3.277402 3.360135 3.742892 18 H 3.725074 2.139983 3.287439 4.152968 4.485627 19 C 1.502443 2.745405 3.715983 2.381927 2.176791 20 O 2.443149 3.317267 4.807789 3.551023 2.788188 21 O 2.339642 3.614082 3.637959 2.339718 3.178457 22 C 2.383216 3.687377 2.747714 1.502523 3.247233 23 O 3.551858 4.776710 3.315231 2.442991 4.363099 6 7 8 9 10 6 H 0.000000 7 C 3.451759 0.000000 8 H 4.194331 1.073783 0.000000 9 C 2.918513 1.331816 2.105026 0.000000 10 H 3.362349 2.105128 2.461413 1.073960 0.000000 11 H 2.624610 3.341839 4.260262 2.177772 2.505036 12 H 4.373282 2.175368 2.499654 3.340757 4.257838 13 C 3.609174 2.879375 3.917340 2.495882 3.397122 14 H 3.796678 3.853393 4.914391 3.421211 4.283094 15 H 4.480847 3.290876 4.213305 2.810066 3.512681 16 C 4.096473 2.513242 3.416728 2.898845 3.941507 17 H 4.420318 3.420672 4.293271 3.839467 4.904614 18 H 5.084639 2.886213 3.593490 3.384048 4.323258 19 C 3.237933 3.897581 4.674725 4.277091 5.251746 20 O 4.353514 4.623151 5.258718 5.232243 6.224311 21 O 3.174111 4.607478 5.532977 4.615726 5.545162 22 C 2.179874 4.269291 5.248533 3.900149 4.686995 23 O 2.791799 5.226240 6.225769 4.628992 5.279765 11 12 13 14 15 11 H 0.000000 12 H 4.825638 0.000000 13 C 2.210939 3.523478 0.000000 14 H 2.518317 4.219032 1.081620 0.000000 15 H 2.548113 4.148141 1.083262 1.743926 0.000000 16 C 3.520935 2.211810 1.558405 2.186007 2.174917 17 H 4.167305 2.532307 2.191467 2.325697 2.910498 18 H 4.200977 2.534550 2.170571 2.857013 2.277083 19 C 4.486604 2.978276 3.569903 3.514719 4.622213 20 O 5.635920 3.161895 4.487874 4.434179 5.479464 21 O 4.140197 4.106067 3.439175 2.994597 4.488584 22 C 2.992109 4.456796 2.986944 2.572030 3.995594 23 O 3.174965 5.603150 3.574057 2.926976 4.428888 16 17 18 19 20 16 C 0.000000 17 H 1.079625 0.000000 18 H 1.084042 1.737091 0.000000 19 C 2.968544 2.486907 3.948035 0.000000 20 O 3.573853 2.893437 4.377939 1.193100 0.000000 21 O 3.373548 2.833639 4.397404 1.382814 2.253032 22 C 3.485106 3.335116 4.541462 2.297624 3.418497 23 O 4.394342 4.245063 5.388814 3.416965 4.464619 21 22 23 21 O 0.000000 22 C 1.384687 0.000000 23 O 2.253789 1.192610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281492 -0.752852 -0.978269 2 6 0 1.246063 -1.354774 0.057440 3 6 0 1.299411 1.325278 -0.000673 4 6 0 -0.262334 0.735185 -0.991221 5 1 0 -0.201707 -1.273768 -1.914029 6 1 0 -0.178203 1.237173 -1.937315 7 6 0 2.361464 -0.717970 -0.655851 8 1 0 3.071705 -1.310216 -1.201572 9 6 0 2.385748 0.613173 -0.690522 10 1 0 3.115556 1.149929 -1.267292 11 1 0 1.286700 2.395944 -0.093437 12 1 0 1.195170 -2.427623 0.014278 13 6 0 1.068720 0.800247 1.421318 14 1 0 0.172271 1.234224 1.843151 15 1 0 1.902991 1.128409 2.029396 16 6 0 0.985809 -0.755737 1.447131 17 1 0 0.027135 -1.086794 1.817179 18 1 0 1.735039 -1.140254 2.129736 19 6 0 -1.481874 -1.133972 -0.159022 20 8 0 -1.959112 -2.209604 0.037825 21 8 0 -2.085845 0.025509 0.291530 22 6 0 -1.438861 1.163249 -0.160485 23 8 0 -1.882866 2.254348 0.025749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400102 0.8711755 0.6610687 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.4647532429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.648378078 A.U. after 16 cycles Convg = 0.4030D-08 -V/T = 2.0027 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 0.065311576 0.006044067 0.006184511 2 6 -0.065300835 0.000743305 -0.000696727 3 6 -0.048814593 -0.042680215 -0.001367100 4 6 0.056567406 0.038034092 0.005012432 5 1 0.000351914 -0.000707553 0.001677084 6 1 -0.000742970 0.000571757 0.002328942 7 6 0.000722597 0.003254144 -0.002236471 8 1 -0.000197120 -0.000589509 0.001618191 9 6 0.001705096 -0.001743247 -0.002380774 10 1 -0.000510486 0.000350988 0.001734770 11 1 0.000326198 0.000480609 0.000468272 12 1 0.000257529 -0.000166290 0.000660563 13 6 -0.002070982 0.000257302 0.000739774 14 1 0.000244038 0.001296242 0.000006578 15 1 -0.000031211 0.000081387 0.000145141 16 6 0.002542931 -0.000402668 -0.001594835 17 1 0.000229162 -0.000222446 0.001300409 18 1 -0.000190537 -0.000606598 -0.001084912 19 6 -0.014386654 -0.013100971 -0.012645588 20 8 0.006077483 0.005044347 0.002235496 21 8 0.010845148 0.004475269 0.008478329 22 6 -0.021855384 -0.001354843 -0.013592800 23 8 0.008919693 0.000940833 0.003008714 ------------------------------------------------------------------- Cartesian Forces: Max 0.065311576 RMS 0.016645013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060755940 RMS 0.007032715 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.39D-04 DEPred=-3.59D-03 R=-6.65D-02 Trust test=-6.65D-02 RLast= 6.10D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00256 0.00299 0.00447 0.00451 Eigenvalues --- 0.00565 0.01019 0.01577 0.01960 0.02988 Eigenvalues --- 0.03020 0.03335 0.03777 0.03813 0.03891 Eigenvalues --- 0.04026 0.05015 0.05142 0.05430 0.05676 Eigenvalues --- 0.05937 0.06605 0.07636 0.07861 0.08174 Eigenvalues --- 0.08232 0.08440 0.09487 0.09969 0.11692 Eigenvalues --- 0.12019 0.14767 0.14908 0.15919 0.18885 Eigenvalues --- 0.19331 0.20026 0.22028 0.23871 0.24813 Eigenvalues --- 0.25830 0.26416 0.26464 0.27496 0.27764 Eigenvalues --- 0.27965 0.29001 0.29811 0.31399 0.31461 Eigenvalues --- 0.31522 0.31582 0.31582 0.31743 0.37176 Eigenvalues --- 0.37209 0.37226 0.37231 0.43469 0.89441 Eigenvalues --- 0.909991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.19053144D-03 EMin= 1.88146195D-03 Quartic linear search produced a step of -0.52050. Iteration 1 RMS(Cart)= 0.05147868 RMS(Int)= 0.00665676 Iteration 2 RMS(Cart)= 0.00494808 RMS(Int)= 0.00200756 Iteration 3 RMS(Cart)= 0.00008532 RMS(Int)= 0.00200586 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00200586 Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001041 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06050 0.00000 0.00000 0.00000 3.66842 R2 2.81232 0.00439 0.01370 -0.06509 -0.05142 2.76090 R3 2.02947 -0.00099 0.00246 -0.01215 -0.00969 2.01978 R4 2.83921 -0.00302 0.00046 -0.02044 -0.02051 2.81870 R5 2.77630 -0.00059 0.01119 -0.02544 -0.01417 2.76214 R6 2.03131 0.00021 0.00120 -0.00484 -0.00364 2.02767 R7 2.90171 -0.00207 0.00016 -0.00524 -0.00514 2.89657 R8 3.66843 -0.06076 0.00000 0.00000 0.00000 3.66843 R9 2.77932 -0.00118 0.00976 -0.02583 -0.01581 2.76351 R10 2.03099 0.00029 0.00125 -0.00477 -0.00352 2.02747 R11 2.89747 -0.00144 0.00171 -0.00931 -0.00757 2.88990 R12 2.03017 -0.00123 0.00241 -0.01291 -0.01050 2.01967 R13 2.83936 -0.00296 0.00089 -0.02317 -0.02161 2.81775 R14 2.02916 -0.00113 -0.00042 -0.00503 -0.00545 2.02371 R15 2.51677 -0.00591 -0.01919 0.09373 0.07490 2.59167 R16 2.02949 -0.00124 -0.00056 -0.00485 -0.00541 2.02408 R17 2.04397 0.00011 -0.00056 0.00202 0.00146 2.04542 R18 2.04707 0.00004 0.00103 -0.00250 -0.00147 2.04560 R19 2.94496 -0.00252 0.00392 -0.01080 -0.00694 2.93802 R20 2.04020 0.00099 0.00187 -0.00308 -0.00121 2.03899 R21 2.04854 -0.00035 -0.00095 0.00180 0.00084 2.04939 R22 2.25463 -0.00355 0.00320 -0.02836 -0.02516 2.22947 R23 2.61314 0.00367 0.01167 -0.03224 -0.02110 2.59204 R24 2.61668 0.00292 0.00789 -0.02032 -0.01237 2.60431 R25 2.25371 -0.00296 0.00334 -0.02715 -0.02382 2.22989 A1 1.88026 0.00244 -0.00315 0.00565 0.00274 1.88300 A2 1.82970 -0.00099 0.00723 -0.01063 -0.00372 1.82597 A3 1.83290 -0.00161 0.01903 -0.05320 -0.03329 1.79961 A4 2.06741 -0.00002 -0.01667 0.04544 0.02892 2.09633 A5 1.84281 0.00073 0.00168 -0.00201 -0.00202 1.84079 A6 1.99482 -0.00060 -0.00430 0.00245 -0.00126 1.99355 A7 1.77622 -0.00101 0.00862 -0.01589 -0.00775 1.76847 A8 1.82430 0.00141 0.00653 -0.01955 -0.01282 1.81148 A9 1.80136 0.00021 0.00310 0.01312 0.01619 1.81755 A10 2.03651 -0.00104 -0.00404 0.00520 0.00142 2.03793 A11 1.98120 0.00238 -0.00445 0.01129 0.00699 1.98819 A12 2.00169 -0.00175 -0.00526 0.00052 -0.00469 1.99700 A13 1.78003 -0.00083 0.00540 -0.00804 -0.00286 1.77717 A14 1.82272 0.00156 0.00251 -0.00696 -0.00446 1.81826 A15 1.82151 -0.00009 0.00922 -0.00755 0.00171 1.82322 A16 2.03822 -0.00134 -0.00115 -0.00386 -0.00476 2.03346 A17 1.96096 0.00271 -0.00700 0.02336 0.01639 1.97735 A18 2.00357 -0.00182 -0.00493 -0.00214 -0.00705 1.99652 A19 1.88584 0.00265 -0.00327 0.01011 0.00675 1.89259 A20 2.06676 0.00016 -0.01691 0.04739 0.03056 2.09732 A21 1.84416 0.00037 0.00254 -0.00901 -0.00760 1.83656 A22 1.81762 -0.00119 0.00703 -0.01172 -0.00503 1.81259 A23 1.83509 -0.00116 0.02612 -0.07378 -0.04678 1.78831 A24 1.99885 -0.00079 -0.01066 0.02129 0.01085 2.00970 A25 2.10581 -0.00042 -0.00696 0.00799 0.00119 2.10700 A26 2.04847 -0.00170 0.00034 -0.01469 -0.01448 2.03398 A27 2.12466 0.00201 0.00772 0.00500 0.01287 2.13753 A28 2.04683 -0.00169 -0.00010 -0.01760 -0.01765 2.02917 A29 2.10813 -0.00047 -0.00671 0.00852 0.00192 2.11005 A30 2.12458 0.00207 0.00807 0.00623 0.01436 2.13895 A31 1.92730 0.00092 0.00443 -0.01185 -0.00747 1.91983 A32 1.87653 0.00022 -0.00734 0.01553 0.00829 1.88482 A33 1.94471 -0.00237 -0.00230 0.00078 -0.00142 1.94328 A34 1.87321 -0.00069 0.00327 -0.01287 -0.00963 1.86358 A35 1.92842 0.00033 0.00626 0.00146 0.00771 1.93613 A36 1.91149 0.00168 -0.00475 0.00697 0.00228 1.91377 A37 1.94497 -0.00179 -0.00302 0.00278 -0.00030 1.94467 A38 1.91886 0.00099 -0.00162 0.00606 0.00450 1.92336 A39 1.89058 -0.00019 -0.00225 0.00192 -0.00042 1.89017 A40 1.93808 -0.00080 0.00275 -0.01193 -0.00926 1.92882 A41 1.90479 0.00223 -0.00117 0.01739 0.01638 1.92117 A42 1.86410 -0.00034 0.00550 -0.01657 -0.01102 1.85308 A43 2.26300 0.00159 0.00358 0.00736 0.00411 2.26711 A44 1.89012 -0.00094 -0.00534 0.02200 0.00346 1.89358 A45 2.12642 -0.00012 0.00221 -0.01420 -0.01902 2.10740 A46 1.95899 0.00022 0.00636 -0.04282 -0.04098 1.91801 A47 1.88837 -0.00050 -0.00522 0.02626 0.00853 1.89690 A48 2.26335 0.00163 0.00367 0.00802 0.00288 2.26624 A49 2.12562 -0.00035 0.00341 -0.01413 -0.01955 2.10607 D1 -0.99272 -0.00114 0.00731 -0.02893 -0.02186 -1.01458 D2 -3.11956 -0.00012 0.00520 -0.01985 -0.01508 -3.13464 D3 1.06459 0.00114 0.00691 -0.01789 -0.01137 1.05322 D4 1.22426 -0.00036 -0.01009 0.02227 0.01223 1.23648 D5 -0.90259 0.00066 -0.01220 0.03135 0.01901 -0.88358 D6 -3.00162 0.00193 -0.01049 0.03331 0.02272 -2.97890 D7 -2.95095 -0.00226 -0.00203 -0.00484 -0.00585 -2.95680 D8 1.20539 -0.00124 -0.00414 0.00423 0.00094 1.20633 D9 -0.89365 0.00002 -0.00243 0.00619 0.00465 -0.88900 D10 0.02134 0.00024 -0.00514 0.00830 0.00319 0.02453 D11 2.07973 0.00086 -0.00929 0.03193 0.02278 2.10251 D12 -1.93572 0.00023 -0.03474 0.09208 0.05684 -1.87887 D13 -2.04896 -0.00038 -0.00143 -0.01218 -0.01377 -2.06272 D14 0.00944 0.00024 -0.00558 0.01145 0.00582 0.01526 D15 2.27717 -0.00039 -0.03103 0.07160 0.03989 2.31706 D16 1.97287 -0.00021 0.01590 -0.05051 -0.03422 1.93865 D17 -2.25192 0.00041 0.01175 -0.02688 -0.01463 -2.26655 D18 0.01582 -0.00022 -0.01371 0.03327 0.01944 0.03526 D19 -1.27297 0.00579 0.10608 0.00342 0.10882 -1.16415 D20 1.96064 -0.00086 0.01632 -0.18700 -0.17188 1.78876 D21 3.02552 0.00343 0.10060 0.02040 0.12026 -3.13741 D22 -0.02406 -0.00322 0.01084 -0.17001 -0.16044 -0.18450 D23 0.72240 0.00330 0.12461 -0.04098 0.08376 0.80616 D24 -2.32718 -0.00335 0.03484 -0.23139 -0.19694 -2.52412 D25 -1.95587 -0.00056 -0.01932 0.03655 0.01710 -1.93878 D26 1.08851 -0.00169 -0.00426 0.01743 0.01311 1.10162 D27 0.01711 0.00005 -0.00778 0.00523 -0.00255 0.01457 D28 3.06150 -0.00108 0.00728 -0.01388 -0.00654 3.05496 D29 2.40402 -0.00116 -0.02582 0.02566 -0.00010 2.40393 D30 -0.83478 -0.00229 -0.01076 0.00655 -0.00408 -0.83886 D31 -1.16215 0.00235 -0.00815 0.03588 0.02808 -1.13407 D32 0.99444 0.00079 -0.00788 0.02687 0.01921 1.01366 D33 3.02546 0.00081 -0.00347 0.01146 0.00824 3.03370 D34 0.74564 0.00225 0.00173 0.02907 0.03083 0.77647 D35 2.90223 0.00068 0.00200 0.02006 0.02197 2.92420 D36 -1.34994 0.00071 0.00642 0.00465 0.01100 -1.33894 D37 -3.13513 0.00133 -0.01537 0.05104 0.03580 -3.09934 D38 -0.97854 -0.00023 -0.01510 0.04203 0.02693 -0.95161 D39 1.05247 -0.00020 -0.01068 0.02662 0.01596 1.06843 D40 0.95804 0.00132 0.00264 0.01349 0.01621 0.97425 D41 -1.25409 0.00036 0.02041 -0.04159 -0.02119 -1.27528 D42 2.92119 0.00234 0.01656 -0.02670 -0.01085 2.91033 D43 3.08780 0.00011 0.00481 0.00283 0.00789 3.09569 D44 0.87567 -0.00085 0.02258 -0.05225 -0.02951 0.84616 D45 -1.23225 0.00113 0.01873 -0.03736 -0.01917 -1.25142 D46 -1.08597 -0.00128 0.00465 -0.00615 -0.00128 -1.08724 D47 2.98509 -0.00224 0.02242 -0.06123 -0.03868 2.94641 D48 0.87717 -0.00026 0.01856 -0.04634 -0.02834 0.84884 D49 -1.09221 0.00162 -0.00241 0.00418 0.00169 -1.09052 D50 1.95923 0.00064 0.01763 -0.03071 -0.01296 1.94627 D51 -3.06648 0.00087 -0.00839 0.01943 0.01096 -3.05553 D52 -0.01504 -0.00011 0.01165 -0.01546 -0.00369 -0.01873 D53 0.84853 0.00213 0.00823 0.00035 0.00855 0.85708 D54 -2.38321 0.00115 0.02827 -0.03454 -0.00610 -2.38931 D55 -1.07435 -0.00113 -0.01484 0.01955 0.00467 -1.06969 D56 -3.11283 -0.00092 -0.01687 0.03241 0.01549 -3.09734 D57 1.07568 -0.00172 -0.00522 0.01353 0.00824 1.08392 D58 -2.98905 -0.00125 -0.02295 0.02306 0.00011 -2.98894 D59 1.25566 -0.00105 -0.02498 0.03593 0.01093 1.26660 D60 -0.83901 -0.00184 -0.01334 0.01704 0.00368 -0.83533 D61 0.90987 -0.00019 -0.00855 0.00549 -0.00301 0.90687 D62 -1.12860 0.00001 -0.01058 0.01836 0.00782 -1.12078 D63 3.05991 -0.00078 0.00106 -0.00053 0.00056 3.06048 D64 -0.00266 0.00363 0.01221 0.11298 0.12631 0.12365 D65 -3.02775 -0.00396 -0.08607 -0.08640 -0.17187 3.08357 D66 -1.99510 0.00100 0.00305 0.13708 0.14097 -1.85413 D67 1.26300 -0.00659 -0.09523 -0.06230 -0.15721 1.10579 D68 2.30392 0.00354 -0.01619 0.18617 0.17031 2.47423 D69 -0.72116 -0.00405 -0.11447 -0.01321 -0.12787 -0.84903 D70 0.00938 0.00009 0.00356 -0.01290 -0.00930 0.00009 D71 -3.04115 0.00122 -0.01620 0.02223 0.00634 -3.03481 D72 3.05265 -0.00120 0.01817 -0.03207 -0.01409 3.03856 D73 0.00211 -0.00007 -0.00159 0.00306 0.00155 0.00366 D74 0.06327 -0.00052 0.00821 -0.03462 -0.02633 0.03694 D75 -2.08236 0.00005 0.01049 -0.03587 -0.02530 -2.10766 D76 2.15046 -0.00042 0.00283 -0.01922 -0.01628 2.13418 D77 2.21267 -0.00078 0.01680 -0.04824 -0.03145 2.18123 D78 0.06704 -0.00020 0.01908 -0.04949 -0.03042 0.03662 D79 -1.98333 -0.00068 0.01141 -0.03284 -0.02140 -2.00472 D80 -2.01063 -0.00040 0.02163 -0.05886 -0.03722 -2.04785 D81 2.12692 0.00017 0.02391 -0.06011 -0.03619 2.09073 D82 0.07655 -0.00031 0.01624 -0.04346 -0.02717 0.04938 D83 0.02369 0.00584 -0.00323 0.25493 0.24824 0.27192 D84 -3.03455 -0.00029 -0.08443 0.08128 -0.00335 -3.03790 D85 -0.01328 -0.00599 -0.00575 -0.23282 -0.23587 -0.24915 D86 3.02286 0.00104 0.08315 -0.05089 0.03156 3.05442 Item Value Threshold Converged? Maximum Force 0.005228 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.361245 0.001800 NO RMS Displacement 0.053415 0.001200 NO Predicted change in Energy=-5.697041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538079 -0.352402 -0.111372 2 6 0 0.398963 -0.295405 0.002846 3 6 0 -0.501488 2.219693 -0.029080 4 6 0 -2.028742 1.023728 -0.103963 5 1 0 -1.740531 -0.989372 -0.945436 6 1 0 -2.603293 1.393507 -0.925796 7 6 0 0.732757 0.500877 -1.176546 8 1 0 1.228401 0.055606 -2.014935 9 6 0 0.271289 1.792234 -1.194696 10 1 0 0.376423 2.429873 -2.048870 11 1 0 -0.933458 3.200730 -0.074447 12 1 0 0.686724 -1.328946 -0.014675 13 6 0 0.177407 1.889430 1.300842 14 1 0 -0.500581 2.085924 2.121388 15 1 0 1.018152 2.560295 1.422742 16 6 0 0.674850 0.416750 1.331826 17 1 0 0.213558 -0.121120 2.145532 18 1 0 1.742863 0.388436 1.518002 19 6 0 -1.938034 -0.924480 1.206810 20 8 0 -1.755083 -2.002069 1.650910 21 8 0 -2.388591 0.095790 2.005226 22 6 0 -2.650033 1.210753 1.238558 23 8 0 -3.131141 2.173957 1.721452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.774341 2.671620 0.000000 4 C 1.461006 2.765009 1.941249 0.000000 5 H 1.068822 2.440955 3.559921 2.200844 0.000000 6 H 2.201400 3.567680 2.429870 1.068763 2.534335 7 C 2.649411 1.461659 2.407149 3.008269 2.896792 8 H 3.382815 2.209664 3.408726 3.898469 3.324208 9 C 3.007802 2.410113 1.462384 2.659031 3.441930 10 H 3.893619 3.411332 2.212341 3.397753 4.170167 11 H 3.604397 3.742230 1.072889 2.437182 4.355105 12 H 2.431613 1.072996 3.742312 3.593996 2.621678 13 C 3.156431 2.550958 1.529269 2.754997 4.124530 14 H 3.465120 3.311817 2.154624 2.900986 4.516672 15 H 4.167929 3.248773 2.129108 3.738372 5.081214 16 C 2.751631 1.532797 2.546849 3.120789 3.605158 17 H 2.866242 2.157742 3.274085 3.376213 3.758511 18 H 3.737417 2.137616 3.283911 4.154440 4.483405 19 C 1.491590 2.703113 3.671092 2.349866 2.162263 20 O 2.423660 3.204486 4.713506 3.508549 2.786895 21 O 2.324700 3.454419 3.494356 2.332217 3.209979 22 C 2.345678 3.618269 2.690931 1.491087 3.230723 23 O 3.504224 4.638211 3.159357 2.422901 4.364945 6 7 8 9 10 6 H 0.000000 7 C 3.462498 0.000000 8 H 4.202152 1.070900 0.000000 9 C 2.914535 1.371454 2.145864 0.000000 10 H 3.348740 2.146846 2.522729 1.071097 0.000000 11 H 2.603689 3.358587 4.281465 2.165696 2.491657 12 H 4.366475 2.168021 2.492276 3.362559 4.285202 13 C 3.596686 2.893777 3.932160 2.499195 3.398861 14 H 3.766453 3.861329 4.921457 3.417375 4.275334 15 H 4.471229 3.328506 4.258556 2.828198 3.532833 16 C 4.098430 2.510450 3.411401 2.904847 3.945989 17 H 4.434162 3.419451 4.286096 3.849855 4.911934 18 H 5.086392 2.879851 3.585679 3.390414 4.330958 19 C 3.219261 3.852940 4.622393 4.246043 5.216114 20 O 4.346125 4.522012 5.154961 5.157557 6.154169 21 O 3.212639 4.475553 5.407951 4.493594 5.434053 22 C 2.172558 4.216623 5.192478 3.846162 4.631724 23 O 2.809920 5.111487 6.119936 4.497351 5.155951 11 12 13 14 15 11 H 0.000000 12 H 4.811084 0.000000 13 C 2.201124 3.513963 0.000000 14 H 2.500373 4.199261 1.082392 0.000000 15 H 2.541754 4.159593 1.082484 1.737724 0.000000 16 C 3.509245 2.204690 1.554733 2.188878 2.172765 17 H 4.156758 2.519766 2.181082 2.319832 2.891329 18 H 4.196139 2.532574 2.179632 2.877253 2.291561 19 C 4.434879 2.923179 3.521651 3.459083 4.574858 20 O 5.542656 3.031450 4.358994 4.301954 5.343974 21 O 4.010374 3.945559 3.208994 2.745671 4.244876 22 C 2.937791 4.376598 2.908418 2.483033 3.912897 23 O 3.018166 5.464482 3.347291 2.662244 4.177932 16 17 18 19 20 16 C 0.000000 17 H 1.078986 0.000000 18 H 1.084489 1.729803 0.000000 19 C 2.939675 2.481115 3.920408 0.000000 20 O 3.443410 2.767339 4.238845 1.179785 0.000000 21 O 3.152959 2.614940 4.170365 1.371649 2.219884 22 C 3.419647 3.285824 4.477927 2.251038 3.360535 23 O 4.210125 4.078509 5.194747 3.359863 4.397466 21 22 23 21 O 0.000000 22 C 1.378142 0.000000 23 O 2.225014 1.180006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283324 -0.752595 -1.033247 2 6 0 1.168978 -1.368472 0.098099 3 6 0 1.280833 1.298539 -0.011862 4 6 0 -0.234274 0.707083 -1.071615 5 1 0 -0.180307 -1.316461 -1.935368 6 1 0 -0.109284 1.215973 -2.003099 7 6 0 2.327195 -0.792773 -0.582746 8 1 0 3.032463 -1.420407 -1.088216 9 6 0 2.386262 0.576203 -0.640213 10 1 0 3.138642 1.097772 -1.196215 11 1 0 1.280189 2.365446 -0.124995 12 1 0 1.076308 -2.437190 0.074130 13 6 0 0.968902 0.813434 1.404484 14 1 0 0.054344 1.270809 1.759398 15 1 0 1.762424 1.154395 2.057049 16 6 0 0.873596 -0.737260 1.463305 17 1 0 -0.100443 -1.043247 1.812349 18 1 0 1.587672 -1.127162 2.180374 19 6 0 -1.498723 -1.089017 -0.236713 20 8 0 -1.940659 -2.141483 0.061449 21 8 0 -1.966427 0.059485 0.349475 22 6 0 -1.395648 1.159599 -0.253214 23 8 0 -1.731013 2.250952 0.044940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2500946 0.9133726 0.6936532 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 831.0387647402 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.644582245 A.U. after 17 cycles Convg = 0.2961D-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 0.056147313 -0.009414418 0.002166262 2 6 -0.060761573 -0.000163686 -0.002377099 3 6 -0.045165599 -0.037850908 -0.003467591 4 6 0.040263847 0.043923063 0.002621513 5 1 0.000580986 -0.000611203 -0.003147223 6 1 -0.001362584 0.000704389 -0.002271743 7 6 -0.012803649 0.042994375 -0.001856702 8 1 0.000237040 0.000403711 -0.000750504 9 6 0.015523207 -0.042814283 -0.000359072 10 1 0.000537746 -0.000331746 -0.000556893 11 1 -0.001198051 0.001651954 0.000609479 12 1 0.000767640 -0.001701159 0.000387373 13 6 -0.001436178 0.000510589 0.003482937 14 1 0.001548476 0.000100009 -0.000641579 15 1 0.000569892 0.000662385 -0.001462994 16 6 0.000454786 -0.001587864 0.002077379 17 1 -0.000164472 -0.000887166 0.000530082 18 1 -0.000221933 0.000984556 -0.002691926 19 6 0.022180512 0.004133617 -0.000123140 20 8 -0.001791464 -0.029425496 0.004108668 21 8 -0.012710030 0.000242492 -0.002985143 22 6 0.016876174 0.007292001 0.001293475 23 8 -0.018072086 0.021184787 0.005414438 ------------------------------------------------------------------- Cartesian Forces: Max 0.060761573 RMS 0.017383050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057730074 RMS 0.008607356 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.05326754 RMS(Int)= 0.00570956 Iteration 2 RMS(Cart)= 0.00432010 RMS(Int)= 0.00005598 Iteration 3 RMS(Cart)= 0.00006440 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Update second derivatives using D2CorX and points 4 6 5 DE= 2.39D-04 DEPred=-5.70D-03 R=-4.19D-02 Trust test=-4.19D-02 RLast= 6.10D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.52050. Iteration 1 RMS(Cart)= 0.01767974 RMS(Int)= 0.00156500 Iteration 2 RMS(Cart)= 0.00065528 RMS(Int)= 0.00143565 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00143565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143565 Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001117 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06050 0.00000 0.00000 0.00000 3.66842 R2 2.81232 0.00439 0.01370 0.00000 -0.03795 2.77437 R3 2.02947 -0.00099 0.00246 0.00000 -0.00723 2.02224 R4 2.83921 -0.00302 0.00046 0.00000 -0.02006 2.81915 R5 2.77630 -0.00059 0.01119 0.00000 -0.00303 2.77327 R6 2.03131 0.00021 0.00120 0.00000 -0.00244 2.02887 R7 2.90171 -0.00207 0.00016 0.00000 -0.00493 2.89678 R8 3.66843 -0.06076 0.00000 0.00000 0.00000 3.66843 R9 2.77932 -0.00118 0.00976 0.00000 -0.00620 2.77312 R10 2.03099 0.00029 0.00125 0.00000 -0.00227 2.02871 R11 2.89747 -0.00144 0.00171 0.00000 -0.00584 2.89163 R12 2.03017 -0.00123 0.00241 0.00000 -0.00809 2.02208 R13 2.83936 -0.00296 0.00089 0.00000 -0.02090 2.81845 R14 2.02916 -0.00113 -0.00042 0.00000 -0.00587 2.02329 R15 2.51677 -0.00591 -0.01919 0.00000 0.05548 2.57225 R16 2.02949 -0.00124 -0.00056 0.00000 -0.00597 2.02352 R17 2.04397 0.00011 -0.00056 0.00000 0.00090 2.04486 R18 2.04707 0.00004 0.00103 0.00000 -0.00044 2.04663 R19 2.94496 -0.00252 0.00392 0.00000 -0.00291 2.94205 R20 2.04020 0.00099 0.00187 0.00000 0.00066 2.04086 R21 2.04854 -0.00035 -0.00095 0.00000 -0.00011 2.04843 R22 2.25463 -0.00355 0.00320 0.00000 -0.02196 2.23267 R23 2.61314 0.00367 0.01167 0.00000 -0.00914 2.60400 R24 2.61668 0.00292 0.00789 0.00000 -0.00417 2.61250 R25 2.25371 -0.00296 0.00334 0.00000 -0.02048 2.23323 A1 1.88026 0.00244 -0.00315 0.00000 -0.00056 1.87969 A2 1.82970 -0.00099 0.00723 0.00000 0.00396 1.83366 A3 1.83290 -0.00161 0.01903 0.00000 -0.01458 1.81832 A4 2.06741 -0.00002 -0.01667 0.00000 0.01223 2.07963 A5 1.84281 0.00073 0.00168 0.00000 0.00100 1.84380 A6 1.99482 -0.00060 -0.00430 0.00000 -0.00543 1.98938 A7 1.77622 -0.00101 0.00862 0.00000 0.00106 1.77728 A8 1.82430 0.00141 0.00653 0.00000 -0.00645 1.81784 A9 1.80136 0.00021 0.00310 0.00000 0.01929 1.82065 A10 2.03651 -0.00104 -0.00404 0.00000 -0.00247 2.03404 A11 1.98120 0.00238 -0.00445 0.00000 0.00245 1.98365 A12 2.00169 -0.00175 -0.00526 0.00000 -0.00979 1.99190 A13 1.78003 -0.00083 0.00540 0.00000 0.00254 1.78257 A14 1.82272 0.00156 0.00251 0.00000 -0.00186 1.82086 A15 1.82151 -0.00009 0.00922 0.00000 0.01067 1.83218 A16 2.03822 -0.00134 -0.00115 0.00000 -0.00587 2.03235 A17 1.96096 0.00271 -0.00700 0.00000 0.00949 1.97044 A18 2.00357 -0.00182 -0.00493 0.00000 -0.01178 1.99179 A19 1.88584 0.00265 -0.00327 0.00000 0.00366 1.88950 A20 2.06676 0.00016 -0.01691 0.00000 0.01360 2.08036 A21 1.84416 0.00037 0.00254 0.00000 -0.00347 1.84069 A22 1.81762 -0.00119 0.00703 0.00000 0.00237 1.81998 A23 1.83509 -0.00116 0.02612 0.00000 -0.02138 1.81371 A24 1.99885 -0.00079 -0.01066 0.00000 0.00084 1.99969 A25 2.10581 -0.00042 -0.00696 0.00000 -0.00574 2.10006 A26 2.04847 -0.00170 0.00034 0.00000 -0.01405 2.03442 A27 2.12466 0.00201 0.00772 0.00000 0.02063 2.14529 A28 2.04683 -0.00169 -0.00010 0.00000 -0.01766 2.02917 A29 2.10813 -0.00047 -0.00671 0.00000 -0.00460 2.10353 A30 2.12458 0.00207 0.00807 0.00000 0.02260 2.14718 A31 1.92730 0.00092 0.00443 0.00000 -0.00304 1.92427 A32 1.87653 0.00022 -0.00734 0.00000 0.00101 1.87754 A33 1.94471 -0.00237 -0.00230 0.00000 -0.00372 1.94099 A34 1.87321 -0.00069 0.00327 0.00000 -0.00642 1.86679 A35 1.92842 0.00033 0.00626 0.00000 0.01402 1.94244 A36 1.91149 0.00168 -0.00475 0.00000 -0.00239 1.90910 A37 1.94497 -0.00179 -0.00302 0.00000 -0.00332 1.94165 A38 1.91886 0.00099 -0.00162 0.00000 0.00286 1.92172 A39 1.89058 -0.00019 -0.00225 0.00000 -0.00259 1.88799 A40 1.93808 -0.00080 0.00275 0.00000 -0.00646 1.93162 A41 1.90479 0.00223 -0.00117 0.00000 0.01520 1.91999 A42 1.86410 -0.00034 0.00550 0.00000 -0.00555 1.85856 A43 2.26300 0.00159 0.00358 0.00000 -0.00015 2.26285 A44 1.89012 -0.00094 -0.00534 0.00000 -0.00480 1.88532 A45 2.12642 -0.00012 0.00221 0.00000 -0.02424 2.10218 A46 1.95899 0.00022 0.00636 0.00000 -0.03023 1.92876 A47 1.88837 -0.00050 -0.00522 0.00000 -0.00084 1.88753 A48 2.26335 0.00163 0.00367 0.00000 -0.00203 2.26132 A49 2.12562 -0.00035 0.00341 0.00000 -0.02451 2.10111 D1 -0.99272 -0.00114 0.00731 0.00000 -0.01445 -1.00716 D2 -3.11956 -0.00012 0.00520 0.00000 -0.00955 -3.12911 D3 1.06459 0.00114 0.00691 0.00000 -0.00426 1.06033 D4 1.22426 -0.00036 -0.01009 0.00000 0.00231 1.22656 D5 -0.90259 0.00066 -0.01220 0.00000 0.00720 -0.89539 D6 -3.00162 0.00193 -0.01049 0.00000 0.01250 -2.98913 D7 -2.95095 -0.00226 -0.00203 0.00000 -0.00878 -2.95973 D8 1.20539 -0.00124 -0.00414 0.00000 -0.00388 1.20151 D9 -0.89365 0.00002 -0.00243 0.00000 0.00141 -0.89223 D10 0.02134 0.00024 -0.00514 0.00000 -0.00192 0.01941 D11 2.07973 0.00086 -0.00929 0.00000 0.01325 2.09298 D12 -1.93572 0.00023 -0.03474 0.00000 0.02240 -1.91332 D13 -2.04896 -0.00038 -0.00143 0.00000 -0.01491 -2.06386 D14 0.00944 0.00024 -0.00558 0.00000 0.00027 0.00971 D15 2.27717 -0.00039 -0.03103 0.00000 0.00942 2.28659 D16 1.97287 -0.00021 0.01590 0.00000 -0.01823 1.95464 D17 -2.25192 0.00041 0.01175 0.00000 -0.00305 -2.25497 D18 0.01582 -0.00022 -0.01371 0.00000 0.00610 0.02191 D19 -1.27297 0.00579 0.10608 0.00000 0.21489 -1.05808 D20 1.96064 -0.00086 0.01632 0.00000 -0.15469 1.80595 D21 -3.25766 0.00343 0.10060 0.00000 0.22122 -3.03645 D22 -0.02406 -0.00322 0.01084 0.00000 -0.14836 -0.17242 D23 0.72240 0.00330 0.12461 0.00000 0.20814 0.93054 D24 -2.32718 -0.00335 0.03484 0.00000 -0.16144 -2.48862 D25 -1.95587 -0.00056 -0.01932 0.00000 -0.00207 -1.95795 D26 1.08851 -0.00169 -0.00426 0.00000 0.00903 1.09754 D27 0.01711 0.00005 -0.00778 0.00000 -0.01024 0.00688 D28 3.06150 -0.00108 0.00728 0.00000 0.00086 3.06236 D29 2.40402 -0.00116 -0.02582 0.00000 -0.02596 2.37806 D30 -0.83478 -0.00229 -0.01076 0.00000 -0.01486 -0.84964 D31 -1.16215 0.00235 -0.00815 0.00000 0.01971 -1.14244 D32 0.99444 0.00079 -0.00788 0.00000 0.01117 1.00562 D33 3.02546 0.00081 -0.00347 0.00000 0.00463 3.03009 D34 0.74564 0.00225 0.00173 0.00000 0.03260 0.77823 D35 2.90223 0.00068 0.00200 0.00000 0.02406 2.92629 D36 -1.34994 0.00071 0.00642 0.00000 0.01752 -1.33243 D37 -3.13513 0.00133 -0.01537 0.00000 0.02036 -3.11477 D38 -0.97854 -0.00023 -0.01510 0.00000 0.01183 -0.96671 D39 1.05247 -0.00020 -0.01068 0.00000 0.00528 1.05776 D40 0.95804 0.00132 0.00264 0.00000 0.01870 0.97675 D41 -1.25409 0.00036 0.02041 0.00000 -0.00108 -1.25516 D42 2.92119 0.00234 0.01656 0.00000 0.00647 2.92766 D43 3.08780 0.00011 0.00481 0.00000 0.01252 3.10032 D44 0.87567 -0.00085 0.02258 0.00000 -0.00726 0.86841 D45 -1.23225 0.00113 0.01873 0.00000 0.00029 -1.23195 D46 -1.08597 -0.00128 0.00465 0.00000 0.00320 -1.08277 D47 2.98509 -0.00224 0.02242 0.00000 -0.01658 2.96851 D48 0.87717 -0.00026 0.01856 0.00000 -0.00903 0.86815 D49 -1.09221 0.00162 -0.00241 0.00000 -0.00066 -1.09288 D50 1.95923 0.00064 0.01763 0.00000 0.00481 1.96404 D51 -3.06648 0.00087 -0.00839 0.00000 0.00258 -3.06391 D52 -0.01504 -0.00011 0.01165 0.00000 0.00805 -0.00699 D53 0.84853 0.00213 0.00823 0.00000 0.01675 0.86528 D54 -2.38321 0.00115 0.02827 0.00000 0.02222 -2.36099 D55 -1.07435 -0.00113 -0.01484 0.00000 -0.01008 -1.08444 D56 -3.11283 -0.00092 -0.01687 0.00000 -0.00135 -3.11418 D57 1.07568 -0.00172 -0.00522 0.00000 0.00313 1.07881 D58 -2.98905 -0.00125 -0.02295 0.00000 -0.02288 -3.01194 D59 1.25566 -0.00105 -0.02498 0.00000 -0.01415 1.24151 D60 -0.83901 -0.00184 -0.01334 0.00000 -0.00967 -0.84869 D61 0.90987 -0.00019 -0.00855 0.00000 -0.01151 0.89836 D62 -1.12860 0.00001 -0.01058 0.00000 -0.00278 -1.13138 D63 3.05991 -0.00078 0.00106 0.00000 0.00170 3.06161 D64 -0.00266 0.00363 0.01221 0.00000 0.13755 0.13489 D65 3.25544 -0.00396 -0.08607 0.00000 -0.25821 2.99722 D66 -1.99510 0.00100 0.00305 0.00000 0.14386 -1.85124 D67 1.26300 -0.00659 -0.09523 0.00000 -0.25191 1.01109 D68 2.30392 0.00354 -0.01619 0.00000 0.15366 2.45758 D69 -0.72116 -0.00405 -0.11447 0.00000 -0.24211 -0.96327 D70 0.00938 0.00009 0.00356 0.00000 -0.00565 0.00374 D71 -3.04115 0.00122 -0.01620 0.00000 -0.00970 -3.05086 D72 3.05265 -0.00120 0.01817 0.00000 0.00414 3.05679 D73 0.00211 -0.00007 -0.00159 0.00000 0.00008 0.00219 D74 0.06327 -0.00052 0.00821 0.00000 -0.01811 0.04517 D75 -2.08236 0.00005 0.01049 0.00000 -0.01484 -2.09720 D76 2.15046 -0.00042 0.00283 0.00000 -0.01351 2.13695 D77 2.21267 -0.00078 0.01680 0.00000 -0.01461 2.19806 D78 0.06704 -0.00020 0.01908 0.00000 -0.01135 0.05569 D79 -1.98333 -0.00068 0.01141 0.00000 -0.01002 -1.99335 D80 -2.01063 -0.00040 0.02163 0.00000 -0.01554 -2.02617 D81 2.12692 0.00017 0.02391 0.00000 -0.01227 2.11465 D82 0.07655 -0.00031 0.01624 0.00000 -0.01094 0.06561 D83 0.02369 0.00584 -0.00323 0.00000 0.24498 0.26866 D84 -3.03455 -0.00029 -0.08443 0.00000 -0.08561 -3.12016 D85 -0.01328 -0.00599 -0.00575 0.00000 -0.24136 -0.25464 D86 3.02286 0.00104 0.08315 0.00000 0.11298 3.13584 Item Value Threshold Converged? Maximum Force 0.039319 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.097070 0.001800 NO RMS Displacement 0.017640 0.001200 NO Predicted change in Energy=-3.722346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543425 -0.358403 -0.104849 2 6 0 0.393895 -0.294949 0.000956 3 6 0 -0.505121 2.215605 -0.025561 4 6 0 -2.036238 1.024536 -0.099579 5 1 0 -1.755592 -0.984242 -0.946558 6 1 0 -2.606072 1.378762 -0.933123 7 6 0 0.733452 0.509558 -1.178527 8 1 0 1.246496 0.065156 -2.006564 9 6 0 0.273205 1.790459 -1.194718 10 1 0 0.390128 2.441985 -2.036414 11 1 0 -0.931880 3.199794 -0.067465 12 1 0 0.691880 -1.326191 -0.019729 13 6 0 0.185783 1.889530 1.300258 14 1 0 -0.476634 2.100177 2.129573 15 1 0 1.035630 2.553704 1.398174 16 6 0 0.677887 0.412800 1.330713 17 1 0 0.215745 -0.126396 2.144371 18 1 0 1.746690 0.381640 1.508788 19 6 0 -1.962106 -0.939603 1.203763 20 8 0 -1.705206 -1.990469 1.678712 21 8 0 -2.439958 0.084806 1.991839 22 6 0 -2.696565 1.206347 1.225325 23 8 0 -3.119658 2.189184 1.726931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.776667 2.666798 0.000000 4 C 1.468133 2.767073 1.941248 0.000000 5 H 1.070123 2.448102 3.556814 2.198027 0.000000 6 H 2.198408 3.560002 2.436795 1.070038 2.511430 7 C 2.662764 1.467552 2.402912 3.016706 2.912144 8 H 3.402878 2.210597 3.408367 3.915781 3.352219 9 C 3.017543 2.406891 1.467470 2.668238 3.446239 10 H 3.913023 3.411993 2.212747 3.412880 4.186996 11 H 3.610562 3.738394 1.073550 2.439751 4.354017 12 H 2.437304 1.073632 3.738605 3.602073 2.639330 13 C 3.165073 2.550185 1.530187 2.764984 4.132273 14 H 3.489313 3.320461 2.158411 2.925489 4.540039 15 H 4.170248 3.237107 2.124911 3.744061 5.079935 16 C 2.754963 1.532910 2.547370 3.128327 3.613794 17 H 2.864873 2.157400 3.273106 3.381033 3.765091 18 H 3.738496 2.135740 3.284556 4.160614 4.490026 19 C 1.491829 2.722695 3.686378 2.358397 2.160676 20 O 2.422995 3.177402 4.694232 3.515986 2.811952 21 O 2.322995 3.484043 3.514798 2.328114 3.200843 22 C 2.355321 3.647452 2.717672 1.491461 3.225087 23 O 3.511428 4.636266 3.147655 2.422054 4.367934 6 7 8 9 10 6 H 0.000000 7 C 3.459502 0.000000 8 H 4.209526 1.070678 0.000000 9 C 2.920302 1.361174 2.140808 0.000000 10 H 3.365251 2.141989 2.526574 1.070799 0.000000 11 H 2.620771 3.353381 4.281517 2.170059 2.489727 12 H 4.362058 2.171294 2.488163 3.356992 4.284534 13 C 3.611555 2.889401 3.922821 2.498472 3.388266 14 H 3.799349 3.864958 4.921190 3.421855 4.268906 15 H 4.480784 3.302913 4.222508 2.808367 3.496505 16 C 4.103952 2.511719 3.403173 2.905084 3.941820 17 H 4.438369 3.422588 4.281285 3.850604 4.909782 18 H 5.089570 2.874835 3.564835 3.385981 4.318997 19 C 3.218042 3.878325 4.648748 4.266446 5.240887 20 O 4.357174 4.512317 5.149698 5.144524 6.151361 21 O 3.202705 4.505792 5.438525 4.519364 5.458251 22 C 2.167214 4.246060 5.224475 3.875220 4.657619 23 O 2.827798 5.109725 6.124849 4.495168 5.152211 11 12 13 14 15 11 H 0.000000 12 H 4.808682 0.000000 13 C 2.199234 3.512743 0.000000 14 H 2.498676 4.210098 1.082096 0.000000 15 H 2.537051 4.145142 1.083030 1.739992 0.000000 16 C 3.509073 2.201813 1.556864 2.195072 2.171636 17 H 4.156056 2.519830 2.185722 2.331788 2.900337 18 H 4.195391 2.523029 2.180286 2.877832 2.288166 19 C 4.451067 2.947885 3.553411 3.507708 4.607321 20 O 5.530462 3.011974 4.332835 4.294887 5.314169 21 O 4.027181 3.980670 3.260342 2.816973 4.304370 22 C 2.959603 4.409702 2.963154 2.558259 3.971715 23 O 3.004591 5.471427 3.346309 2.674999 4.184182 16 17 18 19 20 16 C 0.000000 17 H 1.079975 0.000000 18 H 1.083985 1.733742 0.000000 19 C 2.968951 2.507805 3.948911 0.000000 20 O 3.402343 2.716921 4.191821 1.181480 0.000000 21 O 3.204001 2.668451 4.224864 1.377977 2.223663 22 C 3.468104 3.332026 4.528025 2.268258 3.377571 23 O 4.211161 4.081799 5.195782 3.376824 4.412766 21 22 23 21 O 0.000000 22 C 1.382478 0.000000 23 O 2.227235 1.181772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287599 -0.749110 -1.037077 2 6 0 1.179269 -1.360131 0.077994 3 6 0 1.269045 1.303959 -0.001874 4 6 0 -0.247182 0.718234 -1.063205 5 1 0 -0.183405 -1.289922 -1.954589 6 1 0 -0.123318 1.220379 -1.999950 7 6 0 2.338410 -0.764115 -0.596444 8 1 0 3.054541 -1.386790 -1.092211 9 6 0 2.384461 0.595574 -0.640235 10 1 0 3.138071 1.137060 -1.174535 11 1 0 1.263777 2.373139 -0.098489 12 1 0 1.104322 -2.430695 0.047026 13 6 0 0.977762 0.802598 1.414199 14 1 0 0.072813 1.258274 1.794144 15 1 0 1.789099 1.132490 2.051268 16 6 0 0.888279 -0.751175 1.454333 17 1 0 -0.083569 -1.068249 1.802645 18 1 0 1.611448 -1.146243 2.158584 19 6 0 -1.510266 -1.104039 -0.259476 20 8 0 -1.895203 -2.162051 0.098754 21 8 0 -1.998352 0.048472 0.316989 22 6 0 -1.431386 1.162807 -0.272970 23 8 0 -1.732514 2.247697 0.086088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454118 0.9093335 0.6901118 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 829.3076044497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.642866128 A.U. after 15 cycles Convg = 0.6511D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053703192 -0.007970559 -0.002505296 2 6 -0.061784313 -0.001152206 -0.002128608 3 6 -0.047608767 -0.038001755 -0.002387564 4 6 0.037650677 0.041147929 -0.002453849 5 1 0.001787829 -0.000462425 -0.003123989 6 1 -0.000040689 0.001222393 -0.002590420 7 6 -0.011176747 0.033361481 -0.000016784 8 1 0.000066830 0.000668838 -0.001281263 9 6 0.011506429 -0.034157226 0.001091009 10 1 0.000540915 -0.000653677 -0.001156604 11 1 -0.001237020 0.001064409 0.000227365 12 1 0.000003831 -0.001422971 0.000162900 13 6 -0.000370649 -0.000188657 0.002249458 14 1 0.000622791 -0.000548886 -0.000819696 15 1 0.000121879 0.000748859 -0.000808393 16 6 -0.001393928 -0.000774032 0.001990169 17 1 0.000200832 -0.000580493 0.000061005 18 1 -0.000038279 0.000797522 -0.001993102 19 6 0.031799847 0.012581181 0.007265929 20 8 -0.005902588 -0.028425484 0.002193499 21 8 -0.018947813 -0.003475324 -0.005599765 22 6 0.032243584 0.008372094 0.008628332 23 8 -0.021747844 0.017848988 0.002995669 ------------------------------------------------------------------- Cartesian Forces: Max 0.061784313 RMS 0.017301730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061725458 RMS 0.008513744 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 8 5 ITU= 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.74363. Iteration 1 RMS(Cart)= 0.04514740 RMS(Int)= 0.00291758 Iteration 2 RMS(Cart)= 0.00238884 RMS(Int)= 0.00029536 Iteration 3 RMS(Cart)= 0.00001964 RMS(Int)= 0.00029504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029504 Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06170 0.00000 0.00000 0.00000 3.66842 R2 2.77437 0.01499 0.04780 0.00000 0.04776 2.82213 R3 2.02224 0.00237 0.00889 0.00000 0.00889 2.03113 R4 2.81915 0.00444 0.01557 0.00000 0.01569 2.83484 R5 2.77327 0.00190 0.01824 0.00000 0.01824 2.79151 R6 2.02887 0.00136 0.00353 0.00000 0.00353 2.03240 R7 2.89678 -0.00138 0.00390 0.00000 0.00391 2.90069 R8 3.66843 -0.06173 0.00000 0.00000 0.00000 3.66843 R9 2.77312 0.00209 0.01856 0.00000 0.01850 2.79162 R10 2.02871 0.00146 0.00348 0.00000 0.00348 2.03219 R11 2.89163 -0.00062 0.00679 0.00000 0.00678 2.89841 R12 2.02208 0.00244 0.00946 0.00000 0.00946 2.03154 R13 2.81845 0.00536 0.01681 0.00000 0.01664 2.83509 R14 2.02329 0.00075 0.00376 0.00000 0.00376 2.02705 R15 2.57225 -0.03334 -0.06868 0.00000 -0.06875 2.50350 R16 2.02352 0.00057 0.00364 0.00000 0.00364 2.02716 R17 2.04486 -0.00112 -0.00147 0.00000 -0.00147 2.04340 R18 2.04663 0.00048 0.00180 0.00000 0.00180 2.04843 R19 2.94205 -0.00310 0.00777 0.00000 0.00779 2.94984 R20 2.04086 0.00025 0.00218 0.00000 0.00218 2.04304 R21 2.04843 -0.00039 -0.00128 0.00000 -0.00128 2.04715 R22 2.23267 0.02488 0.02090 0.00000 0.02090 2.25358 R23 2.60400 0.01403 0.02348 0.00000 0.02363 2.62763 R24 2.61250 0.01097 0.01437 0.00000 0.01437 2.62688 R25 2.23323 0.02390 0.02000 0.00000 0.02000 2.25322 A1 1.87969 0.00076 -0.00408 0.00000 -0.00415 1.87554 A2 1.83366 -0.00023 0.00739 0.00000 0.00754 1.84120 A3 1.81832 -0.00180 0.03803 0.00000 0.03789 1.85622 A4 2.07963 -0.00190 -0.03290 0.00000 -0.03291 2.04672 A5 1.84380 0.00263 0.00166 0.00000 0.00214 1.84594 A6 1.98938 0.00040 -0.00211 0.00000 -0.00209 1.98730 A7 1.77728 -0.00178 0.01152 0.00000 0.01162 1.78890 A8 1.81784 0.00032 0.01412 0.00000 0.01405 1.83189 A9 1.82065 0.00146 -0.00991 0.00000 -0.00989 1.81076 A10 2.03404 0.00076 -0.00393 0.00000 -0.00390 2.03014 A11 1.98365 0.00041 -0.00817 0.00000 -0.00820 1.97545 A12 1.99190 -0.00113 -0.00024 0.00000 -0.00021 1.99169 A13 1.78257 -0.00172 0.00582 0.00000 0.00583 1.78840 A14 1.82086 -0.00006 0.00497 0.00000 0.00499 1.82585 A15 1.83218 0.00150 0.00525 0.00000 0.00519 1.83736 A16 2.03235 0.00110 0.00273 0.00000 0.00273 2.03508 A17 1.97044 0.00015 -0.01706 0.00000 -0.01703 1.95342 A18 1.99179 -0.00100 0.00172 0.00000 0.00175 1.99354 A19 1.88950 0.00031 -0.00739 0.00000 -0.00733 1.88217 A20 2.08036 -0.00213 -0.03427 0.00000 -0.03427 2.04609 A21 1.84069 0.00329 0.00621 0.00000 0.00665 1.84735 A22 1.81998 0.00018 0.00828 0.00000 0.00842 1.82840 A23 1.81371 -0.00165 0.05322 0.00000 0.05300 1.86672 A24 1.99969 -0.00015 -0.01585 0.00000 -0.01565 1.98404 A25 2.10006 0.00014 -0.00567 0.00000 -0.00568 2.09438 A26 2.03442 0.00217 0.01093 0.00000 0.01098 2.04540 A27 2.14529 -0.00239 -0.00431 0.00000 -0.00431 2.14098 A28 2.02917 0.00274 0.01299 0.00000 0.01300 2.04217 A29 2.10353 -0.00004 -0.00617 0.00000 -0.00612 2.09741 A30 2.14718 -0.00276 -0.00527 0.00000 -0.00523 2.14195 A31 1.92427 0.00136 0.00859 0.00000 0.00859 1.93286 A32 1.87754 0.00010 -0.01124 0.00000 -0.01124 1.86630 A33 1.94099 -0.00316 -0.00052 0.00000 -0.00052 1.94047 A34 1.86679 -0.00031 0.00944 0.00000 0.00943 1.87622 A35 1.94244 0.00100 -0.00148 0.00000 -0.00148 1.94096 A36 1.90910 0.00111 -0.00500 0.00000 -0.00498 1.90412 A37 1.94165 -0.00261 -0.00184 0.00000 -0.00182 1.93983 A38 1.92172 0.00087 -0.00444 0.00000 -0.00446 1.91726 A39 1.88799 0.00001 -0.00129 0.00000 -0.00126 1.88673 A40 1.93162 0.00143 0.00873 0.00000 0.00874 1.94037 A41 1.91999 0.00032 -0.01297 0.00000 -0.01300 1.90699 A42 1.85856 0.00007 0.01199 0.00000 0.01198 1.87053 A43 2.26285 0.00202 0.00523 0.00000 0.00570 2.26855 A44 1.88532 -0.00617 -0.00407 0.00000 -0.00190 1.88342 A45 2.10218 0.00706 0.02118 0.00000 0.02170 2.12388 A46 1.92876 0.00885 0.03156 0.00000 0.03298 1.96174 A47 1.88753 -0.00627 -0.00683 0.00000 -0.00500 1.88253 A48 2.26132 0.00275 0.00676 0.00000 0.00757 2.26889 A49 2.10111 0.00640 0.02310 0.00000 0.02392 2.12503 D1 -1.00716 0.00191 0.02118 0.00000 0.02123 -0.98593 D2 -3.12911 0.00171 0.01453 0.00000 0.01465 -3.11446 D3 1.06033 0.00219 0.01303 0.00000 0.01312 1.07345 D4 1.22656 -0.00007 -0.01613 0.00000 -0.01608 1.21048 D5 -0.89539 -0.00028 -0.02278 0.00000 -0.02266 -0.91805 D6 -2.98913 0.00021 -0.02428 0.00000 -0.02420 -3.01333 D7 -2.95973 -0.00054 0.00363 0.00000 0.00333 -2.95640 D8 1.20151 -0.00075 -0.00303 0.00000 -0.00325 1.19826 D9 -0.89223 -0.00026 -0.00452 0.00000 -0.00478 -0.89702 D10 0.01941 0.00031 -0.00591 0.00000 -0.00591 0.01350 D11 2.09298 -0.00065 -0.02313 0.00000 -0.02320 2.06978 D12 -1.91332 0.00055 -0.06629 0.00000 -0.06621 -1.97953 D13 -2.06386 0.00129 0.00905 0.00000 0.00914 -2.05472 D14 0.00971 0.00033 -0.00817 0.00000 -0.00815 0.00155 D15 2.28659 0.00152 -0.05133 0.00000 -0.05116 2.23543 D16 1.95464 -0.00022 0.03627 0.00000 0.03626 1.99091 D17 -2.25497 -0.00118 0.01905 0.00000 0.01897 -2.23600 D18 0.02191 0.00001 -0.02412 0.00000 -0.02404 -0.00212 D19 -1.05808 -0.00636 -0.00824 0.00000 -0.00815 -1.06623 D20 1.80595 0.00657 0.13835 0.00000 0.13864 1.94459 D21 -3.03645 -0.00750 -0.02077 0.00000 -0.02058 -3.05702 D22 -0.17242 0.00542 0.12581 0.00000 0.12621 -0.04621 D23 0.93054 -0.00752 0.02324 0.00000 0.02320 0.95374 D24 -2.48862 0.00540 0.16983 0.00000 0.16999 -2.31863 D25 -1.95795 0.00027 -0.02605 0.00000 -0.02600 -1.98395 D26 1.09754 -0.00082 -0.01279 0.00000 -0.01273 1.08481 D27 0.00688 -0.00013 -0.00350 0.00000 -0.00348 0.00340 D28 3.06236 -0.00123 0.00976 0.00000 0.00979 3.07216 D29 2.37806 -0.00061 -0.01758 0.00000 -0.01761 2.36045 D30 -0.84964 -0.00170 -0.00432 0.00000 -0.00434 -0.85398 D31 -1.14244 0.00006 -0.02631 0.00000 -0.02639 -1.16883 D32 1.00562 0.00070 -0.01957 0.00000 -0.01963 0.98599 D33 3.03009 0.00126 -0.00840 0.00000 -0.00846 3.02163 D34 0.77823 -0.00104 -0.02176 0.00000 -0.02176 0.75647 D35 2.92629 -0.00040 -0.01503 0.00000 -0.01500 2.91129 D36 -1.33243 0.00016 -0.00386 0.00000 -0.00383 -1.33625 D37 -3.11477 -0.00066 -0.03710 0.00000 -0.03713 3.13128 D38 -0.96671 -0.00003 -0.03037 0.00000 -0.03037 -0.99708 D39 1.05776 0.00054 -0.01919 0.00000 -0.01920 1.03856 D40 0.97675 -0.00239 -0.01013 0.00000 -0.01016 0.96658 D41 -1.25516 -0.00012 0.02996 0.00000 0.02987 -1.22529 D42 2.92766 0.00070 0.01884 0.00000 0.01904 2.94670 D43 3.10032 -0.00193 -0.00243 0.00000 -0.00248 3.09784 D44 0.86841 0.00034 0.03766 0.00000 0.03756 0.90597 D45 -1.23195 0.00115 0.02654 0.00000 0.02673 -1.20523 D46 -1.08277 -0.00242 0.00426 0.00000 0.00421 -1.07855 D47 2.96851 -0.00015 0.04435 0.00000 0.04425 3.01276 D48 0.86815 0.00066 0.03323 0.00000 0.03342 0.90157 D49 -1.09288 0.00058 -0.00294 0.00000 -0.00293 -1.09581 D50 1.96404 -0.00029 0.02161 0.00000 0.02163 1.98568 D51 -3.06391 0.00125 -0.01390 0.00000 -0.01390 -3.07780 D52 -0.00699 0.00038 0.01066 0.00000 0.01067 0.00368 D53 0.86528 0.00145 -0.00069 0.00000 -0.00071 0.86457 D54 -2.36099 0.00057 0.02386 0.00000 0.02386 -2.33713 D55 -1.08444 -0.00010 -0.01370 0.00000 -0.01369 -1.09813 D56 -3.11418 -0.00051 -0.02310 0.00000 -0.02310 -3.13728 D57 1.07881 -0.00008 -0.00979 0.00000 -0.00977 1.06904 D58 -3.01194 0.00103 -0.01577 0.00000 -0.01578 -3.02772 D59 1.24151 0.00061 -0.02517 0.00000 -0.02519 1.21632 D60 -0.84869 0.00105 -0.01186 0.00000 -0.01186 -0.86055 D61 0.89836 0.00025 -0.00366 0.00000 -0.00365 0.89471 D62 -1.13138 -0.00017 -0.01305 0.00000 -0.01306 -1.14444 D63 3.06161 0.00027 0.00026 0.00000 0.00027 3.06188 D64 0.13489 -0.00500 -0.08484 0.00000 -0.08512 0.04976 D65 2.99722 0.00760 0.06904 0.00000 0.06889 3.06611 D66 -1.85124 -0.00595 -0.10262 0.00000 -0.10265 -1.95390 D67 1.01109 0.00664 0.05127 0.00000 0.05136 1.06245 D68 2.45758 -0.00511 -0.13739 0.00000 -0.13750 2.32008 D69 -0.96327 0.00749 0.01650 0.00000 0.01651 -0.94676 D70 0.00374 0.00020 0.00929 0.00000 0.00930 0.01304 D71 -3.05086 0.00095 -0.01594 0.00000 -0.01592 -3.06678 D72 3.05679 -0.00078 0.02289 0.00000 0.02291 3.07970 D73 0.00219 -0.00003 -0.00234 0.00000 -0.00232 -0.00012 D74 0.04517 0.00011 0.02520 0.00000 0.02519 0.07036 D75 -2.09720 -0.00020 0.02603 0.00000 0.02601 -2.07119 D76 2.13695 -0.00135 0.01409 0.00000 0.01406 2.15100 D77 2.19806 0.00030 0.03486 0.00000 0.03487 2.23293 D78 0.05569 -0.00001 0.03569 0.00000 0.03569 0.09138 D79 -1.99335 -0.00116 0.02375 0.00000 0.02374 -1.96961 D80 -2.02617 0.00122 0.04245 0.00000 0.04246 -1.98371 D81 2.11465 0.00091 0.04328 0.00000 0.04328 2.15793 D82 0.06561 -0.00024 0.03134 0.00000 0.03133 0.09694 D83 0.26866 -0.00750 -0.18678 0.00000 -0.18627 0.08239 D84 -3.12016 0.00332 -0.05696 0.00000 -0.05675 3.10628 D85 -0.25464 0.00752 0.17127 0.00000 0.17091 -0.08373 D86 3.13584 -0.00327 0.03478 0.00000 0.03480 -3.11254 Item Value Threshold Converged? Maximum Force 0.030700 0.000450 NO RMS Force 0.004893 0.000300 NO Maximum Displacement 0.336103 0.001800 NO RMS Displacement 0.044766 0.001200 NO Predicted change in Energy=-9.696453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529240 -0.365522 -0.069682 2 6 0 0.409595 -0.292024 -0.006811 3 6 0 -0.491399 2.222101 -0.022964 4 6 0 -2.031376 1.040928 -0.064689 5 1 0 -1.766018 -0.969909 -0.926364 6 1 0 -2.600602 1.363084 -0.917872 7 6 0 0.736615 0.533578 -1.187305 8 1 0 1.260739 0.099796 -2.016611 9 6 0 0.282988 1.778221 -1.200077 10 1 0 0.410188 2.433227 -2.040033 11 1 0 -0.907934 3.212602 -0.066178 12 1 0 0.727581 -1.318898 -0.040207 13 6 0 0.229706 1.899525 1.291728 14 1 0 -0.400680 2.127360 2.140230 15 1 0 1.095306 2.549861 1.344805 16 6 0 0.704968 0.413004 1.324300 17 1 0 0.240515 -0.127758 2.137132 18 1 0 1.775021 0.383475 1.490636 19 6 0 -1.971853 -0.960933 1.234150 20 8 0 -1.738191 -2.030718 1.706505 21 8 0 -2.617816 0.033093 1.960841 22 6 0 -2.751187 1.214262 1.240158 23 8 0 -3.254590 2.185433 1.714626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.788385 2.670745 0.000000 4 C 1.493408 2.781807 1.941248 0.000000 5 H 1.074827 2.457315 3.553831 2.203716 0.000000 6 H 2.203479 3.553969 2.446938 1.075046 2.477793 7 C 2.681708 1.477202 2.390569 3.029760 2.931166 8 H 3.433808 2.217491 3.398352 3.941289 3.390305 9 C 3.026152 2.392870 1.477261 2.681229 3.438832 10 H 3.934038 3.400145 2.219459 3.435362 4.190163 11 H 3.631667 3.744571 1.075389 2.445055 4.355414 12 H 2.450109 1.075500 3.744982 3.630596 2.669289 13 C 3.174549 2.553713 1.533775 2.773004 4.139625 14 H 3.517359 3.334629 2.167167 2.949775 4.567409 15 H 4.169949 3.220773 2.120343 3.746959 5.072886 16 C 2.746083 1.534981 2.553282 3.132277 3.617141 17 H 2.838765 2.156864 3.274684 3.372734 3.757712 18 H 3.730111 2.136127 3.287582 4.164126 4.495831 19 C 1.500133 2.767439 3.728779 2.387043 2.170316 20 O 2.443640 3.251383 4.757313 3.557821 2.838677 21 O 2.338143 3.625268 3.639902 2.337181 3.172936 22 C 2.388420 3.716769 2.778104 1.500266 3.230322 23 O 3.559208 4.746303 3.264321 2.443790 4.375713 6 7 8 9 10 6 H 0.000000 7 C 3.449303 0.000000 8 H 4.208691 1.072671 0.000000 9 C 2.926956 1.324794 2.107092 0.000000 10 H 3.386637 2.107692 2.483725 1.072724 0.000000 11 H 2.647872 3.337460 4.265783 2.182080 2.498194 12 H 4.363499 2.178895 2.490607 3.336931 4.263624 13 C 3.630530 2.875478 3.904762 2.495325 3.379059 14 H 3.843925 3.860838 4.914332 3.427382 4.269151 15 H 4.493093 3.256630 4.162849 2.780596 3.455447 16 C 4.105700 2.514696 3.401275 2.900752 3.935343 17 H 4.430305 3.425691 4.283249 3.843374 4.902667 18 H 5.089855 2.876141 3.556086 3.378079 4.304634 19 C 3.229176 3.928461 4.705555 4.302643 5.283438 20 O 4.375956 4.590687 5.233953 5.200134 6.211190 21 O 3.171144 4.627474 5.555877 4.631580 5.562053 22 C 2.168391 4.303565 5.286222 3.934338 4.715911 23 O 2.834432 5.203802 6.217734 4.601714 5.252567 11 12 13 14 15 11 H 0.000000 12 H 4.817684 0.000000 13 C 2.205064 3.518547 0.000000 14 H 2.510635 4.231309 1.081319 0.000000 15 H 2.538321 4.125625 1.083983 1.746191 0.000000 16 C 3.517475 2.204966 1.560986 2.197093 2.172313 17 H 4.163114 2.529200 2.196520 2.344505 2.920291 18 H 4.198319 2.517675 2.173930 2.863003 2.275194 19 C 4.499019 3.006505 3.610041 3.581497 4.663195 20 O 5.596797 3.104468 4.414914 4.389381 5.398263 21 O 4.140263 4.125985 3.469821 3.055131 4.527792 22 C 3.016200 4.489773 3.059080 2.677454 4.073118 23 O 3.119797 5.587260 3.521492 2.886055 4.380774 16 17 18 19 20 16 C 0.000000 17 H 1.081128 0.000000 18 H 1.083307 1.741846 0.000000 19 C 3.010183 2.530638 3.989021 0.000000 20 O 3.476619 2.778843 4.268207 1.192542 0.000000 21 O 3.404469 2.868276 4.431803 1.390480 2.257818 22 C 3.548817 3.399391 4.608634 2.310600 3.431258 23 O 4.355681 4.212497 5.347356 3.431603 4.480565 21 22 23 21 O 0.000000 22 C 1.390083 0.000000 23 O 2.258024 1.192354 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286181 -0.747632 -0.999947 2 6 0 1.244443 -1.343497 0.034737 3 6 0 1.276412 1.326981 0.014634 4 6 0 -0.274219 0.745727 -0.998347 5 1 0 -0.198688 -1.239775 -1.951468 6 1 0 -0.180269 1.237948 -1.949459 7 6 0 2.372909 -0.688146 -0.657509 8 1 0 3.101402 -1.280971 -1.175659 9 6 0 2.385235 0.636471 -0.675299 10 1 0 3.124152 1.202431 -1.208616 11 1 0 1.259551 2.399962 -0.055292 12 1 0 1.212781 -2.417335 -0.015955 13 6 0 1.058702 0.785328 1.432971 14 1 0 0.174885 1.221309 1.877987 15 1 0 1.910600 1.099481 2.025083 16 6 0 0.981893 -0.773765 1.435680 17 1 0 0.022698 -1.116873 1.797703 18 1 0 1.736292 -1.167582 2.106011 19 6 0 -1.504162 -1.146285 -0.220207 20 8 0 -1.883419 -2.228115 0.108375 21 8 0 -2.110291 0.013876 0.248908 22 6 0 -1.486932 1.164250 -0.220552 23 8 0 -1.852789 2.252341 0.101806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338531 0.8735750 0.6621855 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 820.6557387487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.649348210 A.U. after 15 cycles Convg = 0.6139D-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 0.058071844 0.004059168 -0.001365241 2 6 -0.065296462 -0.001209754 -0.000662977 3 6 -0.051461462 -0.041064909 -0.000138266 4 6 0.047132935 0.034345171 -0.002366395 5 1 0.002349530 -0.000611901 0.000498974 6 1 0.001238451 0.001652101 0.000612245 7 6 0.001070471 -0.005362281 0.000939289 8 1 -0.000461394 0.000121143 0.000107730 9 6 -0.002580302 0.004869569 0.000759682 10 1 -0.000312926 -0.000434401 0.000125191 11 1 -0.000145920 -0.000183183 -0.000167764 12 1 -0.000894924 -0.000134001 0.000206267 13 6 -0.000151471 -0.000893496 -0.000529533 14 1 -0.000516222 0.000041340 -0.000414114 15 1 -0.000564073 0.000412844 0.000849653 16 6 -0.000971803 0.000580487 -0.000590012 17 1 0.000939742 0.000218740 0.000247960 18 1 0.000133445 -0.000481703 -0.000386189 19 6 0.013156168 0.003069731 0.004918693 20 8 -0.005921633 0.000448646 -0.003170577 21 8 -0.004102389 -0.001764116 -0.001602836 22 6 0.013375401 0.006110618 0.005079918 23 8 -0.004087007 -0.003789815 -0.002951697 ------------------------------------------------------------------- Cartesian Forces: Max 0.065296462 RMS 0.015243754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066130357 RMS 0.007526611 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 5 9 ITU= 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00275 0.00302 0.00445 0.00462 Eigenvalues --- 0.00607 0.01026 0.01948 0.02636 0.03019 Eigenvalues --- 0.03335 0.03687 0.03850 0.03998 0.04131 Eigenvalues --- 0.04725 0.05034 0.05152 0.05334 0.05603 Eigenvalues --- 0.05821 0.06641 0.07547 0.07783 0.08101 Eigenvalues --- 0.08170 0.08326 0.09391 0.09936 0.11574 Eigenvalues --- 0.11926 0.14637 0.15047 0.15961 0.18732 Eigenvalues --- 0.19323 0.20034 0.22188 0.24744 0.25095 Eigenvalues --- 0.26072 0.26405 0.27248 0.27465 0.27772 Eigenvalues --- 0.28388 0.29516 0.29775 0.31461 0.31480 Eigenvalues --- 0.31571 0.31582 0.31583 0.32414 0.37170 Eigenvalues --- 0.37215 0.37230 0.37233 0.56468 0.90975 Eigenvalues --- 0.956491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01602363D-03 EMin= 2.61347080D-03 Quartic linear search produced a step of -0.00321. Iteration 1 RMS(Cart)= 0.02583390 RMS(Int)= 0.00115562 Iteration 2 RMS(Cart)= 0.00129612 RMS(Int)= 0.00025080 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00025078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025078 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06562 0.00000 0.00000 0.00000 3.66842 R2 2.82213 0.00229 0.00005 -0.01453 -0.01433 2.80780 R3 2.03113 -0.00057 0.00001 -0.00360 -0.00359 2.02754 R4 2.83484 -0.00165 0.00002 -0.00739 -0.00715 2.82769 R5 2.79151 -0.00299 0.00002 -0.01088 -0.01089 2.78061 R6 2.03240 -0.00014 0.00000 -0.00043 -0.00042 2.03198 R7 2.90069 -0.00140 0.00000 -0.00288 -0.00285 2.89784 R8 3.66843 -0.06613 0.00000 0.00000 0.00000 3.66843 R9 2.79162 -0.00294 0.00002 -0.00981 -0.00985 2.78176 R10 2.03219 -0.00011 0.00000 -0.00026 -0.00025 2.03194 R11 2.89841 -0.00152 0.00001 -0.00392 -0.00387 2.89454 R12 2.03154 -0.00065 0.00001 -0.00402 -0.00401 2.02753 R13 2.83509 -0.00181 0.00002 -0.00673 -0.00686 2.82823 R14 2.02705 -0.00036 0.00000 -0.00154 -0.00154 2.02552 R15 2.50350 0.00138 -0.00008 0.01170 0.01152 2.51502 R16 2.02716 -0.00040 0.00000 -0.00171 -0.00171 2.02544 R17 2.04340 -0.00002 0.00000 0.00023 0.00023 2.04362 R18 2.04843 -0.00016 0.00000 -0.00096 -0.00096 2.04747 R19 2.94984 -0.00265 0.00001 -0.00394 -0.00384 2.94599 R20 2.04304 -0.00033 0.00000 -0.00087 -0.00087 2.04216 R21 2.04715 0.00009 0.00000 0.00038 0.00038 2.04754 R22 2.25358 -0.00282 0.00002 -0.00325 -0.00323 2.25035 R23 2.62763 -0.00082 0.00003 0.00156 0.00159 2.62922 R24 2.62688 -0.00049 0.00002 0.00289 0.00268 2.62956 R25 2.25322 -0.00254 0.00002 -0.00298 -0.00296 2.25026 A1 1.87554 0.00357 0.00000 0.00062 0.00057 1.87611 A2 1.84120 -0.00089 0.00001 -0.01095 -0.01095 1.83025 A3 1.85622 -0.00334 0.00004 -0.02792 -0.02807 1.82815 A4 2.04672 -0.00039 -0.00004 0.02572 0.02556 2.07228 A5 1.84594 -0.00039 0.00000 0.00266 0.00277 1.84871 A6 1.98730 0.00128 0.00000 0.00406 0.00345 1.99075 A7 1.78890 -0.00194 0.00001 -0.00878 -0.00870 1.78021 A8 1.83189 0.00201 0.00002 -0.00986 -0.00983 1.82206 A9 1.81076 -0.00131 -0.00001 0.00887 0.00877 1.81952 A10 2.03014 -0.00087 0.00000 0.00405 0.00391 2.03404 A11 1.97545 0.00286 -0.00001 0.00300 0.00299 1.97843 A12 1.99169 -0.00104 0.00000 0.00070 0.00078 1.99247 A13 1.78840 -0.00194 0.00001 -0.00423 -0.00413 1.78428 A14 1.82585 0.00218 0.00001 -0.00473 -0.00474 1.82111 A15 1.83736 -0.00143 0.00001 -0.00679 -0.00684 1.83053 A16 2.03508 -0.00107 0.00000 0.00059 0.00049 2.03557 A17 1.95342 0.00308 -0.00002 0.01194 0.01189 1.96531 A18 1.99354 -0.00112 0.00000 -0.00015 -0.00015 1.99339 A19 1.88217 0.00403 -0.00001 0.00075 0.00068 1.88286 A20 2.04609 -0.00039 -0.00004 0.02702 0.02687 2.07295 A21 1.84735 -0.00063 0.00001 0.00157 0.00141 1.84875 A22 1.82840 -0.00119 0.00001 -0.00890 -0.00892 1.81948 A23 1.86672 -0.00361 0.00006 -0.03524 -0.03534 1.83138 A24 1.98404 0.00162 -0.00002 0.00814 0.00753 1.99157 A25 2.09438 0.00107 -0.00001 0.00474 0.00471 2.09909 A26 2.04540 -0.00198 0.00001 -0.00297 -0.00295 2.04245 A27 2.14098 0.00082 0.00000 -0.00238 -0.00241 2.13856 A28 2.04217 -0.00195 0.00001 -0.00172 -0.00173 2.04044 A29 2.09741 0.00107 -0.00001 0.00418 0.00415 2.10156 A30 2.14195 0.00080 -0.00001 -0.00302 -0.00304 2.13891 A31 1.93286 0.00037 0.00001 -0.00340 -0.00336 1.92950 A32 1.86630 0.00035 -0.00001 0.00311 0.00312 1.86942 A33 1.94047 -0.00155 0.00000 -0.00082 -0.00093 1.93954 A34 1.87622 -0.00044 0.00001 -0.00643 -0.00644 1.86978 A35 1.94096 -0.00055 0.00000 0.00179 0.00184 1.94281 A36 1.90412 0.00193 -0.00001 0.00578 0.00578 1.90990 A37 1.93983 -0.00117 0.00000 0.00060 0.00047 1.94030 A38 1.91726 0.00052 0.00000 0.00637 0.00641 1.92367 A39 1.88673 0.00012 0.00000 -0.00592 -0.00589 1.88084 A40 1.94037 -0.00097 0.00001 0.00029 0.00034 1.94070 A41 1.90699 0.00199 -0.00001 0.00426 0.00427 1.91126 A42 1.87053 -0.00041 0.00001 -0.00604 -0.00603 1.86450 A43 2.26855 0.00065 0.00000 0.00818 0.00633 2.27488 A44 1.88342 0.00062 -0.00001 -0.00054 -0.00152 1.88190 A45 2.12388 -0.00079 0.00002 0.00407 0.00222 2.12610 A46 1.96174 -0.00023 0.00003 -0.00724 -0.00689 1.95486 A47 1.88253 0.00077 -0.00001 0.00006 -0.00026 1.88227 A48 2.26889 0.00052 0.00000 0.00534 0.00501 2.27390 A49 2.12503 -0.00079 0.00002 -0.00022 -0.00056 2.12447 D1 -0.98593 -0.00143 0.00002 -0.01462 -0.01450 -1.00043 D2 -3.11446 -0.00044 0.00002 -0.01095 -0.01088 -3.12535 D3 1.07345 0.00044 0.00001 -0.01142 -0.01136 1.06209 D4 1.21048 -0.00039 -0.00002 0.00998 0.00984 1.22032 D5 -0.91805 0.00061 -0.00003 0.01365 0.01346 -0.90460 D6 -3.01333 0.00149 -0.00003 0.01318 0.01298 -3.00035 D7 -2.95640 -0.00104 0.00000 -0.00494 -0.00506 -2.96145 D8 1.19826 -0.00005 0.00000 -0.00128 -0.00145 1.19681 D9 -0.89702 0.00083 0.00000 -0.00174 -0.00192 -0.89894 D10 0.01350 0.00012 -0.00001 0.00963 0.00959 0.02309 D11 2.06978 0.00136 -0.00003 0.01587 0.01588 2.08566 D12 -1.97953 0.00271 -0.00007 0.04889 0.04896 -1.93057 D13 -2.05472 -0.00119 0.00001 0.00692 0.00687 -2.04785 D14 0.00155 0.00006 -0.00001 0.01315 0.01316 0.01471 D15 2.23543 0.00141 -0.00006 0.04617 0.04625 2.28168 D16 1.99091 -0.00229 0.00004 -0.02063 -0.02077 1.97014 D17 -2.23600 -0.00104 0.00002 -0.01440 -0.01448 -2.25049 D18 -0.00212 0.00031 -0.00003 0.01863 0.01860 0.01648 D19 -1.06623 -0.00117 -0.00001 -0.15246 -0.15253 -1.21876 D20 1.94459 0.00306 0.00015 -0.04842 -0.04828 1.89631 D21 -3.05702 -0.00356 -0.00002 -0.14206 -0.14222 3.08394 D22 -0.04621 0.00067 0.00014 -0.03803 -0.03797 -0.08417 D23 0.95374 -0.00368 0.00003 -0.18128 -0.18138 0.77236 D24 -2.31863 0.00055 0.00019 -0.07724 -0.07713 -2.39576 D25 -1.98395 -0.00098 -0.00003 0.01708 0.01700 -1.96695 D26 1.08481 -0.00230 -0.00001 0.00784 0.00775 1.09256 D27 0.00340 -0.00019 0.00000 0.00143 0.00139 0.00479 D28 3.07216 -0.00152 0.00001 -0.00781 -0.00786 3.06430 D29 2.36045 0.00045 -0.00002 0.01036 0.01038 2.37084 D30 -0.85398 -0.00088 0.00000 0.00113 0.00113 -0.85284 D31 -1.16883 0.00320 -0.00003 0.01921 0.01914 -1.14969 D32 0.98599 0.00153 -0.00002 0.02447 0.02443 1.01041 D33 3.02163 0.00139 -0.00001 0.01737 0.01735 3.03898 D34 0.75647 0.00142 -0.00002 0.01509 0.01507 0.77154 D35 2.91129 -0.00025 -0.00002 0.02034 0.02035 2.93164 D36 -1.33625 -0.00039 0.00000 0.01325 0.01328 -1.32298 D37 3.13128 0.00208 -0.00004 0.02534 0.02525 -3.12665 D38 -0.99708 0.00041 -0.00003 0.03060 0.03054 -0.96654 D39 1.03856 0.00026 -0.00002 0.02350 0.02346 1.06202 D40 0.96658 0.00151 -0.00001 -0.00299 -0.00302 0.96356 D41 -1.22529 0.00043 0.00003 -0.03030 -0.03010 -1.25539 D42 2.94670 0.00095 0.00002 -0.01785 -0.01777 2.92893 D43 3.09784 0.00038 0.00000 -0.00623 -0.00628 3.09156 D44 0.90597 -0.00070 0.00004 -0.03354 -0.03336 0.87260 D45 -1.20523 -0.00019 0.00003 -0.02109 -0.02104 -1.22626 D46 -1.07855 -0.00053 0.00000 -0.01180 -0.01180 -1.09035 D47 3.01276 -0.00161 0.00005 -0.03911 -0.03888 2.97389 D48 0.90157 -0.00110 0.00004 -0.02666 -0.02655 0.87502 D49 -1.09581 0.00238 0.00000 -0.00174 -0.00168 -1.09749 D50 1.98568 0.00103 0.00002 -0.01206 -0.01203 1.97365 D51 -3.07780 0.00148 -0.00002 0.00643 0.00646 -3.07134 D52 0.00368 0.00013 0.00001 -0.00390 -0.00388 -0.00020 D53 0.86457 0.00097 0.00000 -0.00694 -0.00696 0.85761 D54 -2.33713 -0.00038 0.00003 -0.01727 -0.01731 -2.35444 D55 -1.09813 -0.00132 -0.00002 0.01805 0.01805 -1.08008 D56 -3.13728 -0.00120 -0.00003 0.02575 0.02572 -3.11155 D57 1.06904 -0.00288 -0.00001 0.01730 0.01732 1.08636 D58 -3.02772 0.00033 -0.00002 0.02130 0.02130 -3.00641 D59 1.21632 0.00045 -0.00003 0.02900 0.02898 1.24530 D60 -0.86055 -0.00123 -0.00001 0.02055 0.02058 -0.83997 D61 0.89471 -0.00013 0.00000 0.00809 0.00809 0.90280 D62 -1.14444 -0.00001 -0.00001 0.01579 0.01577 -1.12867 D63 3.06188 -0.00169 0.00000 0.00735 0.00737 3.06925 D64 0.04976 -0.00119 -0.00009 0.00680 0.00683 0.05659 D65 3.06611 0.00340 0.00008 0.05471 0.05488 3.12099 D66 -1.95390 -0.00386 -0.00011 0.02120 0.02106 -1.93284 D67 1.06245 0.00074 0.00006 0.06910 0.06911 1.13156 D68 2.32008 -0.00102 -0.00015 0.04974 0.04971 2.36978 D69 -0.94676 0.00358 0.00002 0.09764 0.09776 -0.84900 D70 0.01304 0.00001 0.00001 -0.00212 -0.00214 0.01090 D71 -3.06678 0.00139 -0.00002 0.00822 0.00817 -3.05861 D72 3.07970 -0.00135 0.00003 -0.01130 -0.01130 3.06840 D73 -0.00012 0.00003 0.00000 -0.00096 -0.00098 -0.00111 D74 0.07036 -0.00029 0.00003 -0.02380 -0.02376 0.04660 D75 -2.07119 0.00055 0.00003 -0.03262 -0.03258 -2.10377 D76 2.15100 0.00040 0.00002 -0.02803 -0.02803 2.12297 D77 2.23293 -0.00133 0.00004 -0.02750 -0.02746 2.20547 D78 0.09138 -0.00049 0.00004 -0.03632 -0.03628 0.05510 D79 -1.96961 -0.00064 0.00003 -0.03174 -0.03173 -2.00134 D80 -1.98371 -0.00099 0.00005 -0.03070 -0.03064 -2.01434 D81 2.15793 -0.00015 0.00005 -0.03952 -0.03946 2.11847 D82 0.09694 -0.00030 0.00003 -0.03494 -0.03491 0.06203 D83 0.08239 -0.00152 -0.00021 0.04445 0.04421 0.12660 D84 3.10628 0.00240 -0.00006 0.13850 0.13812 -3.03879 D85 -0.08373 0.00171 0.00019 -0.03228 -0.03215 -0.11588 D86 -3.11254 -0.00253 0.00004 -0.07590 -0.07572 3.09493 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.159029 0.001800 NO RMS Displacement 0.025784 0.001200 NO Predicted change in Energy=-1.769416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529716 -0.362703 -0.081497 2 6 0 0.408393 -0.289409 0.000906 3 6 0 -0.492030 2.219453 -0.027646 4 6 0 -2.030314 1.036228 -0.073545 5 1 0 -1.745897 -0.983061 -0.929786 6 1 0 -2.605770 1.383552 -0.909832 7 6 0 0.734305 0.523510 -1.181495 8 1 0 1.248724 0.085168 -2.013425 9 6 0 0.279137 1.774015 -1.199741 10 1 0 0.399991 2.419403 -2.046892 11 1 0 -0.914233 3.207191 -0.075521 12 1 0 0.716197 -1.319377 -0.024420 13 6 0 0.210599 1.900055 1.295411 14 1 0 -0.439430 2.115996 2.132275 15 1 0 1.062214 2.565394 1.372810 16 6 0 0.703224 0.421328 1.327353 17 1 0 0.257646 -0.121253 2.148879 18 1 0 1.775374 0.400414 1.482429 19 6 0 -1.944512 -0.954608 1.228715 20 8 0 -1.814007 -2.060439 1.650843 21 8 0 -2.533662 0.054204 1.984349 22 6 0 -2.701424 1.224718 1.250844 23 8 0 -3.232473 2.184009 1.715302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.783383 2.665701 0.000000 4 C 1.485823 2.776715 1.941249 0.000000 5 H 1.072927 2.447102 3.555578 2.211689 0.000000 6 H 2.212111 3.565588 2.438213 1.072921 2.518061 7 C 2.668550 1.471438 2.389872 3.022177 2.912819 8 H 3.413599 2.214496 3.395396 3.926797 3.359038 9 C 3.014628 2.390811 1.472046 2.673240 3.431487 10 H 3.914928 3.395764 2.216537 3.422522 4.174868 11 H 3.622568 3.739170 1.075256 2.441049 4.356563 12 H 2.441845 1.075276 3.739404 3.618648 2.644750 13 C 3.169329 2.551199 1.531725 2.764403 4.134215 14 H 3.497637 3.323779 2.163037 2.926167 4.548321 15 H 4.172154 3.234116 2.120525 3.740858 5.077299 16 C 2.754194 1.533471 2.549099 3.132546 3.614578 17 H 2.868369 2.159812 3.283014 3.393183 3.772941 18 H 3.735216 2.130588 3.275721 4.160358 4.486885 19 C 1.496350 2.736086 3.709826 2.380477 2.167807 20 O 2.442157 3.286016 4.783558 3.551007 2.797326 21 O 2.334403 3.564800 3.592309 2.335092 3.191970 22 C 2.380744 3.677756 2.739609 1.496637 3.246917 23 O 3.551565 4.723649 3.247946 2.441836 4.385970 6 7 8 9 10 6 H 0.000000 7 C 3.459707 0.000000 8 H 4.214361 1.071857 0.000000 9 C 2.925611 1.330892 2.110541 0.000000 10 H 3.376462 2.110708 2.483973 1.071819 0.000000 11 H 2.623553 3.338113 4.263904 2.177613 2.496818 12 H 4.373242 2.176093 2.492482 3.337884 4.262494 13 C 3.614112 2.881702 3.914066 2.499273 3.387710 14 H 3.805774 3.859370 4.915379 3.425729 4.273420 15 H 4.478986 3.286532 4.201535 2.803125 3.486289 16 C 4.108565 2.511120 3.401671 2.897553 3.933164 17 H 4.451888 3.425539 4.283645 3.847825 4.907106 18 H 5.087622 2.862773 3.549329 3.364452 4.292330 19 C 3.236918 3.894869 4.667907 4.276376 5.254545 20 O 4.364060 4.603566 5.235533 5.216332 6.216431 21 O 3.185694 4.574103 5.503598 4.583450 5.518278 22 C 2.168617 4.267575 5.249542 3.897543 4.681999 23 O 2.815105 5.184980 6.195939 4.582246 5.234913 11 12 13 14 15 11 H 0.000000 12 H 4.811521 0.000000 13 C 2.203022 3.516010 0.000000 14 H 2.508088 4.217653 1.081438 0.000000 15 H 2.532964 4.142877 1.083474 1.741746 0.000000 16 C 3.513581 2.203977 1.558952 2.196693 2.174387 17 H 4.171307 2.523688 2.194609 2.343390 2.909929 18 H 4.187982 2.519947 2.175412 2.875913 2.282050 19 C 4.481414 2.963575 3.577436 3.536990 4.631584 20 O 5.615857 3.123718 4.462160 4.423104 5.454199 21 O 4.099627 4.059983 3.378278 2.942563 4.428360 22 C 2.980519 4.447343 2.989639 2.586100 3.997156 23 O 3.102932 5.558088 3.480184 2.824815 4.325169 16 17 18 19 20 16 C 0.000000 17 H 1.080666 0.000000 18 H 1.083509 1.737754 0.000000 19 C 2.985537 2.527980 3.967116 0.000000 20 O 3.549685 2.881012 4.355206 1.190835 0.000000 21 O 3.323229 2.801652 4.351962 1.391323 2.258505 22 C 3.498988 3.372567 4.557941 2.307134 3.426335 23 O 4.329811 4.205135 5.321088 3.427321 4.475662 21 22 23 21 O 0.000000 22 C 1.391502 0.000000 23 O 2.257608 1.190787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293364 -0.761172 -0.993924 2 6 0 1.213554 -1.356795 0.075123 3 6 0 1.293506 1.306131 -0.016517 4 6 0 -0.260320 0.723977 -1.024072 5 1 0 -0.204119 -1.297947 -1.918629 6 1 0 -0.161923 1.219221 -1.970757 7 6 0 2.350532 -0.746913 -0.632304 8 1 0 3.063328 -1.363870 -1.142366 9 6 0 2.387500 0.582436 -0.684622 10 1 0 3.132728 1.117249 -1.239066 11 1 0 1.291087 2.376574 -0.118103 12 1 0 1.151675 -2.429992 0.049873 13 6 0 1.045062 0.810036 1.411189 14 1 0 0.154043 1.265182 1.821600 15 1 0 1.880803 1.143765 2.014577 16 6 0 0.959870 -0.745866 1.458576 17 1 0 0.003988 -1.073310 1.841864 18 1 0 1.716265 -1.129262 2.133014 19 6 0 -1.500167 -1.128697 -0.189178 20 8 0 -1.963293 -2.196658 0.061941 21 8 0 -2.055143 0.046605 0.307256 22 6 0 -1.435780 1.177380 -0.216209 23 8 0 -1.805344 2.276212 0.055757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2345096 0.8825413 0.6682948 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 822.8752566810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651025967 A.U. after 14 cycles Convg = 0.5655D-08 -V/T = 2.0027 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 0.062065150 0.002621414 0.002955038 2 6 -0.063953322 -0.002283851 -0.001950182 3 6 -0.050860169 -0.039219546 -0.001353434 4 6 0.048816466 0.037817203 0.000946452 5 1 0.000858753 -0.000202133 -0.000082565 6 1 0.000233992 0.000242969 -0.000443629 7 6 -0.000245893 0.002343716 -0.000236294 8 1 -0.000108106 -0.000222216 -0.000215793 9 6 0.001372819 -0.001908601 0.000374174 10 1 -0.000311234 0.000108515 -0.000225301 11 1 -0.000089625 0.000084202 -0.000027122 12 1 -0.000113730 -0.000210235 0.000051231 13 6 -0.000079516 -0.000050463 0.000309398 14 1 -0.000092766 -0.000195297 -0.000317772 15 1 0.000173085 0.000050562 0.000374340 16 6 0.000079642 -0.000000490 -0.000079402 17 1 -0.000046234 0.000199732 0.000367598 18 1 0.000134054 0.000184744 -0.000541827 19 6 -0.002282055 0.000138791 -0.001019796 20 8 0.000853560 0.000258631 0.000220184 21 8 0.000197636 0.000005032 -0.000663314 22 6 0.005527281 0.000595021 0.002500883 23 8 -0.002129790 -0.000357702 -0.000942869 ------------------------------------------------------------------- Cartesian Forces: Max 0.063953322 RMS 0.015214199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062445920 RMS 0.007049601 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 5 9 10 DE= -1.68D-03 DEPred=-1.77D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 6.0000D-01 1.2363D+00 Trust test= 9.48D-01 RLast= 4.12D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00288 0.00432 0.00446 0.00465 Eigenvalues --- 0.00647 0.01039 0.01941 0.02402 0.03061 Eigenvalues --- 0.03371 0.03613 0.03815 0.03881 0.03959 Eigenvalues --- 0.04705 0.05030 0.05160 0.05464 0.05660 Eigenvalues --- 0.05938 0.06621 0.07592 0.07835 0.08128 Eigenvalues --- 0.08279 0.08452 0.09515 0.09925 0.11566 Eigenvalues --- 0.11843 0.14553 0.14861 0.15941 0.18815 Eigenvalues --- 0.19307 0.20020 0.22309 0.24936 0.25177 Eigenvalues --- 0.26161 0.26404 0.27457 0.27566 0.27759 Eigenvalues --- 0.28410 0.29439 0.30097 0.31461 0.31496 Eigenvalues --- 0.31571 0.31582 0.31592 0.32579 0.37173 Eigenvalues --- 0.37216 0.37230 0.37240 0.51989 0.90965 Eigenvalues --- 0.958981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55303757D-03 EMin= 2.18688529D-03 Quartic linear search produced a step of 0.11840. Iteration 1 RMS(Cart)= 0.03039731 RMS(Int)= 0.00415523 Iteration 2 RMS(Cart)= 0.00297486 RMS(Int)= 0.00119251 Iteration 3 RMS(Cart)= 0.00003361 RMS(Int)= 0.00119199 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119199 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06198 0.00000 0.00000 0.00000 3.66842 R2 2.80780 0.00408 -0.00170 -0.00760 -0.00942 2.79838 R3 2.02754 0.00001 -0.00043 -0.00254 -0.00297 2.02457 R4 2.82769 -0.00072 -0.00085 -0.00980 -0.01125 2.81644 R5 2.78061 -0.00063 -0.00129 -0.00407 -0.00549 2.77513 R6 2.03198 0.00017 -0.00005 0.00088 0.00083 2.03281 R7 2.89784 -0.00097 -0.00034 -0.00291 -0.00320 2.89463 R8 3.66843 -0.06245 0.00000 0.00000 0.00000 3.66843 R9 2.78176 -0.00086 -0.00117 -0.00483 -0.00607 2.77570 R10 2.03194 0.00011 -0.00003 0.00096 0.00093 2.03287 R11 2.89454 -0.00084 -0.00046 -0.00307 -0.00350 2.89104 R12 2.02753 0.00030 -0.00048 -0.00216 -0.00263 2.02489 R13 2.82823 -0.00036 -0.00081 -0.00901 -0.00932 2.81892 R14 2.02552 0.00021 -0.00018 -0.00137 -0.00155 2.02396 R15 2.51502 -0.00434 0.00136 -0.00261 -0.00146 2.51356 R16 2.02544 0.00021 -0.00020 -0.00172 -0.00192 2.02352 R17 2.04362 -0.00023 0.00003 -0.00076 -0.00073 2.04289 R18 2.04747 0.00019 -0.00011 0.00015 0.00004 2.04751 R19 2.94599 -0.00299 -0.00046 -0.00160 -0.00196 2.94404 R20 2.04216 0.00020 -0.00010 0.00079 0.00069 2.04285 R21 2.04754 0.00005 0.00005 0.00005 0.00010 2.04764 R22 2.25035 -0.00007 -0.00038 0.00032 -0.00007 2.25029 R23 2.62922 -0.00041 0.00019 0.00129 0.00131 2.63053 R24 2.62956 -0.00048 0.00032 -0.00033 0.00053 2.63008 R25 2.25026 0.00029 -0.00035 0.00110 0.00075 2.25101 A1 1.87611 0.00284 0.00007 -0.00353 -0.00369 1.87242 A2 1.83025 -0.00114 -0.00130 -0.01618 -0.01735 1.81290 A3 1.82815 -0.00137 -0.00332 -0.01746 -0.02091 1.80725 A4 2.07228 -0.00040 0.00303 0.02590 0.02893 2.10121 A5 1.84871 -0.00061 0.00033 0.00436 0.00476 1.85347 A6 1.99075 0.00071 0.00041 0.00058 0.00011 1.99086 A7 1.78021 -0.00130 -0.00103 -0.00869 -0.00968 1.77052 A8 1.82206 0.00175 -0.00116 -0.00838 -0.00944 1.81262 A9 1.81952 -0.00091 0.00104 0.01859 0.01942 1.83894 A10 2.03404 -0.00072 0.00046 0.00212 0.00239 2.03644 A11 1.97843 0.00214 0.00035 -0.00178 -0.00132 1.97711 A12 1.99247 -0.00108 0.00009 -0.00114 -0.00093 1.99154 A13 1.78428 -0.00134 -0.00049 0.00162 0.00125 1.78553 A14 1.82111 0.00187 -0.00056 -0.00482 -0.00536 1.81575 A15 1.83053 -0.00101 -0.00081 -0.00764 -0.00864 1.82189 A16 2.03557 -0.00084 0.00006 0.00229 0.00220 2.03777 A17 1.96531 0.00228 0.00141 0.00933 0.01080 1.97610 A18 1.99339 -0.00109 -0.00002 -0.00321 -0.00323 1.99016 A19 1.88286 0.00344 0.00008 0.00067 0.00039 1.88324 A20 2.07295 -0.00074 0.00318 0.02221 0.02503 2.09798 A21 1.84875 -0.00082 0.00017 -0.00023 0.00037 1.84913 A22 1.81948 -0.00129 -0.00106 -0.00545 -0.00632 1.81316 A23 1.83138 -0.00187 -0.00418 -0.03823 -0.04293 1.78845 A24 1.99157 0.00131 0.00089 0.01210 0.01209 2.00367 A25 2.09909 0.00068 0.00056 0.00130 0.00179 2.10089 A26 2.04245 -0.00152 -0.00035 -0.00304 -0.00349 2.03896 A27 2.13856 0.00074 -0.00029 0.00009 -0.00028 2.13828 A28 2.04044 -0.00120 -0.00020 -0.00062 -0.00082 2.03962 A29 2.10156 0.00048 0.00049 0.00027 0.00071 2.10227 A30 2.13891 0.00063 -0.00036 -0.00045 -0.00086 2.13805 A31 1.92950 0.00065 -0.00040 -0.00226 -0.00263 1.92687 A32 1.86942 0.00056 0.00037 0.00112 0.00157 1.87100 A33 1.93954 -0.00177 -0.00011 -0.00338 -0.00366 1.93588 A34 1.86978 -0.00028 -0.00076 -0.00530 -0.00610 1.86368 A35 1.94281 -0.00050 0.00022 0.00432 0.00460 1.94740 A36 1.90990 0.00147 0.00068 0.00542 0.00614 1.91604 A37 1.94030 -0.00124 0.00006 -0.00054 -0.00068 1.93962 A38 1.92367 0.00060 0.00076 0.01045 0.01129 1.93496 A39 1.88084 0.00026 -0.00070 -0.01301 -0.01368 1.86716 A40 1.94070 -0.00084 0.00004 0.00216 0.00217 1.94287 A41 1.91126 0.00138 0.00051 0.00135 0.00190 1.91316 A42 1.86450 -0.00006 -0.00071 -0.00099 -0.00169 1.86281 A43 2.27488 -0.00038 0.00075 0.00442 -0.00046 2.27442 A44 1.88190 0.00043 -0.00018 -0.00948 -0.01397 1.86794 A45 2.12610 -0.00006 0.00026 0.00055 -0.00472 2.12138 A46 1.95486 0.00045 -0.00082 -0.00043 0.00158 1.95644 A47 1.88227 0.00046 -0.00003 -0.00349 -0.00728 1.87498 A48 2.27390 -0.00044 0.00059 0.01049 0.00343 2.27733 A49 2.12447 0.00011 -0.00007 0.00653 -0.00116 2.12331 D1 -1.00043 -0.00072 -0.00172 -0.03446 -0.03616 -1.03659 D2 -3.12535 -0.00007 -0.00129 -0.02963 -0.03095 3.12688 D3 1.06209 0.00076 -0.00135 -0.03289 -0.03427 1.02781 D4 1.22032 -0.00025 0.00117 -0.01520 -0.01411 1.20621 D5 -0.90460 0.00040 0.00159 -0.01037 -0.00890 -0.91350 D6 -3.00035 0.00124 0.00154 -0.01364 -0.01222 -3.01257 D7 -2.96145 -0.00060 -0.00060 -0.03007 -0.03080 -2.99226 D8 1.19681 0.00005 -0.00017 -0.02524 -0.02559 1.17122 D9 -0.89894 0.00088 -0.00023 -0.02851 -0.02891 -0.92785 D10 0.02309 0.00015 0.00114 0.03617 0.03732 0.06041 D11 2.08566 0.00069 0.00188 0.04418 0.04606 2.13172 D12 -1.93057 0.00114 0.00580 0.07950 0.08566 -1.84491 D13 -2.04785 -0.00036 0.00081 0.04323 0.04416 -2.00369 D14 0.01471 0.00019 0.00156 0.05124 0.05290 0.06762 D15 2.28168 0.00064 0.00548 0.08656 0.09250 2.37418 D16 1.97014 -0.00045 -0.00246 0.01683 0.01419 1.98433 D17 -2.25049 0.00009 -0.00171 0.02484 0.02294 -2.22754 D18 0.01648 0.00054 0.00220 0.06015 0.06253 0.07901 D19 -1.21876 0.00203 -0.01806 0.10423 0.08598 -1.13278 D20 1.89631 0.00156 -0.00572 -0.09489 -0.10045 1.79587 D21 3.08394 -0.00031 -0.01684 0.11381 0.09700 -3.10224 D22 -0.08417 -0.00079 -0.00450 -0.08530 -0.08942 -0.17360 D23 0.77236 0.00019 -0.02147 0.07452 0.05299 0.82535 D24 -2.39576 -0.00029 -0.00913 -0.12459 -0.13344 -2.52920 D25 -1.96695 -0.00089 0.00201 0.02610 0.02797 -1.93898 D26 1.09256 -0.00219 0.00092 0.00414 0.00483 1.09739 D27 0.00479 0.00008 0.00016 0.01148 0.01160 0.01639 D28 3.06430 -0.00123 -0.00093 -0.01049 -0.01154 3.05276 D29 2.37084 0.00003 0.00123 0.01001 0.01129 2.38213 D30 -0.85284 -0.00128 0.00013 -0.01196 -0.01185 -0.86469 D31 -1.14969 0.00245 0.00227 0.01758 0.01993 -1.12976 D32 1.01041 0.00093 0.00289 0.02741 0.03037 1.04078 D33 3.03898 0.00132 0.00205 0.02447 0.02656 3.06554 D34 0.77154 0.00134 0.00178 0.01692 0.01876 0.79030 D35 2.93164 -0.00018 0.00241 0.02676 0.02921 2.96085 D36 -1.32298 0.00021 0.00157 0.02381 0.02540 -1.29758 D37 -3.12665 0.00141 0.00299 0.01699 0.01999 -3.10666 D38 -0.96654 -0.00012 0.00362 0.02683 0.03044 -0.93611 D39 1.06202 0.00028 0.00278 0.02388 0.02663 1.08865 D40 0.96356 0.00084 -0.00036 -0.02589 -0.02647 0.93709 D41 -1.25539 0.00056 -0.00356 -0.04949 -0.05278 -1.30816 D42 2.92893 0.00051 -0.00210 -0.04347 -0.04510 2.88383 D43 3.09156 0.00010 -0.00074 -0.02463 -0.02570 3.06586 D44 0.87260 -0.00018 -0.00395 -0.04823 -0.05201 0.82060 D45 -1.22626 -0.00023 -0.00249 -0.04221 -0.04433 -1.27059 D46 -1.09035 -0.00073 -0.00140 -0.03392 -0.03557 -1.12591 D47 2.97389 -0.00101 -0.00460 -0.05753 -0.06187 2.91201 D48 0.87502 -0.00106 -0.00314 -0.05150 -0.05420 0.82082 D49 -1.09749 0.00236 -0.00020 -0.00486 -0.00490 -1.10239 D50 1.97365 0.00099 -0.00142 -0.01735 -0.01871 1.95494 D51 -3.07134 0.00133 0.00076 -0.00111 -0.00022 -3.07156 D52 -0.00020 -0.00003 -0.00046 -0.01359 -0.01403 -0.01423 D53 0.85761 0.00138 -0.00082 -0.00906 -0.00987 0.84774 D54 -2.35444 0.00001 -0.00205 -0.02155 -0.02367 -2.37811 D55 -1.08008 -0.00096 0.00214 0.01463 0.01677 -1.06331 D56 -3.11155 -0.00129 0.00305 0.02150 0.02453 -3.08703 D57 1.08636 -0.00241 0.00205 0.01615 0.01819 1.10456 D58 -3.00641 0.00016 0.00252 0.01279 0.01534 -2.99108 D59 1.24530 -0.00017 0.00343 0.01967 0.02309 1.26839 D60 -0.83997 -0.00129 0.00244 0.01432 0.01676 -0.82321 D61 0.90280 0.00014 0.00096 0.00265 0.00365 0.90645 D62 -1.12867 -0.00019 0.00187 0.00952 0.01140 -1.11727 D63 3.06925 -0.00131 0.00087 0.00417 0.00507 3.07432 D64 0.05659 -0.00012 0.00081 -0.01507 -0.01406 0.04253 D65 3.12099 0.00182 0.00650 0.18992 0.19630 -2.96589 D66 -1.93284 -0.00283 0.00249 0.00075 0.00328 -1.92956 D67 1.13156 -0.00089 0.00818 0.20574 0.21364 1.34521 D68 2.36978 -0.00080 0.00588 0.02449 0.03084 2.40062 D69 -0.84900 0.00114 0.01157 0.22948 0.24120 -0.60780 D70 0.01090 0.00002 -0.00025 0.01002 0.00971 0.02061 D71 -3.05861 0.00143 0.00097 0.02276 0.02376 -3.03486 D72 3.06840 -0.00132 -0.00134 -0.01243 -0.01387 3.05453 D73 -0.00111 0.00009 -0.00012 0.00031 0.00018 -0.00093 D74 0.04660 -0.00013 -0.00281 -0.01840 -0.02115 0.02544 D75 -2.10377 0.00059 -0.00386 -0.03305 -0.03685 -2.14062 D76 2.12297 0.00031 -0.00332 -0.03398 -0.03728 2.08570 D77 2.20547 -0.00094 -0.00325 -0.02065 -0.02390 2.18158 D78 0.05510 -0.00022 -0.00430 -0.03530 -0.03959 0.01551 D79 -2.00134 -0.00050 -0.00376 -0.03623 -0.04002 -2.04136 D80 -2.01434 -0.00067 -0.00363 -0.02113 -0.02471 -2.03905 D81 2.11847 0.00005 -0.00467 -0.03577 -0.04040 2.07807 D82 0.06203 -0.00023 -0.00413 -0.03671 -0.04083 0.02120 D83 0.12660 0.00082 0.00523 0.07992 0.08512 0.21172 D84 -3.03879 0.00039 0.01635 -0.09859 -0.08133 -3.12012 D85 -0.11588 -0.00045 -0.00381 -0.04116 -0.04536 -0.16124 D86 3.09493 -0.00216 -0.00896 -0.22524 -0.23351 2.86142 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.191743 0.001800 NO RMS Displacement 0.031614 0.001200 NO Predicted change in Energy=-1.027310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547563 -0.350614 -0.108856 2 6 0 0.388681 -0.290865 0.016911 3 6 0 -0.485128 2.217364 -0.035868 4 6 0 -2.033907 1.047693 -0.075866 5 1 0 -1.730412 -0.967986 -0.965138 6 1 0 -2.625535 1.431856 -0.882443 7 6 0 0.733120 0.506278 -1.167368 8 1 0 1.235564 0.053240 -1.997682 9 6 0 0.284201 1.757934 -1.199714 10 1 0 0.398873 2.388321 -2.057663 11 1 0 -0.903851 3.206684 -0.091992 12 1 0 0.679777 -1.326359 0.003502 13 6 0 0.194121 1.903195 1.298458 14 1 0 -0.472362 2.121352 2.121183 15 1 0 1.039046 2.574737 1.393813 16 6 0 0.687687 0.426034 1.337132 17 1 0 0.258576 -0.109978 2.172108 18 1 0 1.762590 0.405077 1.472227 19 6 0 -1.962569 -0.965698 1.183708 20 8 0 -1.762624 -2.056657 1.617107 21 8 0 -2.432196 0.064760 1.993223 22 6 0 -2.621873 1.245222 1.280773 23 8 0 -3.271881 2.142200 1.718763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.780037 2.656603 0.000000 4 C 1.480838 2.769347 1.941249 0.000000 5 H 1.071355 2.431762 3.544112 2.223933 0.000000 6 H 2.222085 3.586377 2.432088 1.071527 2.562679 7 C 2.656356 1.468533 2.385841 3.023400 2.878079 8 H 3.387707 2.212285 3.390122 3.920683 3.302433 9 C 2.998551 2.385094 1.468836 2.672284 3.397695 10 H 3.884357 3.388510 2.213219 3.412217 4.122167 11 H 3.615110 3.730328 1.075748 2.436910 4.344359 12 H 2.434286 1.075716 3.730486 3.606454 2.622157 13 C 3.177050 2.548356 1.529871 2.754044 4.131752 14 H 3.498535 3.314838 2.159225 2.901412 4.544456 15 H 4.184045 3.245075 2.120096 3.732942 5.077936 16 C 2.773158 1.531775 2.543519 3.128914 3.618141 17 H 2.919390 2.166684 3.293140 3.413073 3.812422 18 H 3.745398 2.118940 3.257449 4.150053 4.475167 19 C 1.490395 2.710201 3.715114 2.375996 2.161352 20 O 2.436345 3.210414 4.757265 3.546370 2.802540 21 O 2.318156 3.462604 3.541466 2.325064 3.211070 22 C 2.373163 3.608372 2.691520 1.491707 3.276753 23 O 3.539433 4.713366 3.293990 2.439512 4.387791 6 7 8 9 10 6 H 0.000000 7 C 3.495488 0.000000 8 H 4.248814 1.071035 0.000000 9 C 2.945089 1.330120 2.108987 0.000000 10 H 3.382752 2.108657 2.481180 1.070801 0.000000 11 H 2.595963 3.335911 4.260629 2.176554 2.496130 12 H 4.395195 2.175394 2.493377 3.334228 4.257483 13 C 3.595684 2.884821 3.920647 2.504012 3.397178 14 H 3.759432 3.856970 4.915196 3.425320 4.277041 15 H 4.462809 3.306321 4.230698 2.821939 3.515289 16 C 4.112862 2.506197 3.400019 2.893501 3.931745 17 H 4.475000 3.428856 4.285824 3.854729 4.914483 18 H 5.084721 2.835050 3.527296 3.339929 4.272366 19 C 3.233692 3.867946 4.624665 4.259911 5.228033 20 O 4.377451 4.533284 5.148543 5.164792 6.159045 21 O 3.189951 4.494830 5.420325 4.521117 5.461096 22 C 2.171255 4.218460 5.200856 3.854990 4.645076 23 O 2.772837 5.200579 6.204255 4.616372 5.272229 11 12 13 14 15 11 H 0.000000 12 H 4.802653 0.000000 13 C 2.199540 3.513231 0.000000 14 H 2.502454 4.206984 1.081050 0.000000 15 H 2.526226 4.156993 1.083494 1.737521 0.000000 16 C 3.508191 2.202162 1.557918 2.198762 2.177978 17 H 4.180625 2.521874 2.195514 2.348552 2.902166 18 H 4.172013 2.515454 2.175925 2.891670 2.288469 19 C 4.489662 2.916326 3.590964 3.553794 4.646344 20 O 5.600113 3.017015 4.428410 4.401662 5.417474 21 O 4.068863 3.946971 3.280256 2.843746 4.325366 22 C 2.946764 4.375540 2.891895 2.468661 3.896500 23 O 3.165364 5.530699 3.499564 2.828371 4.344741 16 17 18 19 20 16 C 0.000000 17 H 1.081031 0.000000 18 H 1.083562 1.737001 0.000000 19 C 2.997384 2.577339 3.979834 0.000000 20 O 3.499452 2.860566 4.302123 1.190800 0.000000 21 O 3.208527 2.702367 4.240694 1.392016 2.256147 22 C 3.409902 3.305757 4.468335 2.309171 3.428386 23 O 4.332326 4.212120 5.331443 3.414617 4.463024 21 22 23 21 O 0.000000 22 C 1.391780 0.000000 23 O 2.257466 1.191182 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286244 -0.747658 -1.023746 2 6 0 1.190117 -1.337992 0.089938 3 6 0 1.287129 1.314424 -0.023287 4 6 0 -0.265023 0.732994 -1.033836 5 1 0 -0.157301 -1.297766 -1.933997 6 1 0 -0.182495 1.264653 -1.960495 7 6 0 2.337619 -0.745917 -0.609545 8 1 0 3.042270 -1.370870 -1.119465 9 6 0 2.379112 0.581805 -0.677751 10 1 0 3.120120 1.105859 -1.245983 11 1 0 1.285972 2.384259 -0.135911 12 1 0 1.114070 -2.410851 0.071088 13 6 0 1.011626 0.838023 1.404175 14 1 0 0.110868 1.296817 1.787335 15 1 0 1.829033 1.189312 2.022562 16 6 0 0.933838 -0.716707 1.466405 17 1 0 -0.014134 -1.047037 1.867477 18 1 0 1.702074 -1.093037 2.131458 19 6 0 -1.492487 -1.140802 -0.241636 20 8 0 -1.896838 -2.219251 0.060773 21 8 0 -1.985784 0.015782 0.355591 22 6 0 -1.396599 1.165043 -0.163170 23 8 0 -1.873004 2.243392 0.007467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347498 0.8969780 0.6785421 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 826.0284601558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.647504579 A.U. after 16 cycles Convg = 0.4485D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056219277 -0.001821926 0.000754703 2 6 -0.061316779 -0.003840177 -0.002806077 3 6 -0.050741671 -0.036616268 -0.003094311 4 6 0.057189536 0.043591300 0.003342950 5 1 -0.000475797 0.002073066 -0.002465880 6 1 -0.001210404 -0.000621556 -0.000070996 7 6 -0.001086292 0.001121874 -0.001166541 8 1 0.000516514 -0.000474232 -0.000482631 9 6 0.001962361 -0.000657087 0.000461592 10 1 0.000273570 0.000887574 -0.000573637 11 1 0.000300040 0.000045848 -0.000486163 12 1 0.000031210 0.000118688 0.000106428 13 6 0.001176344 0.000477270 -0.000111226 14 1 0.000538993 -0.000575504 0.000413783 15 1 0.000722003 -0.000568897 0.000166157 16 6 0.000443182 -0.000374209 0.001122787 17 1 -0.000864384 0.000158196 -0.000764742 18 1 0.000194359 0.000753636 -0.000018234 19 6 0.023161376 0.009015334 0.010785489 20 8 -0.008664655 -0.004448816 -0.003018713 21 8 -0.002167952 0.000560198 0.003421660 22 6 -0.025840196 -0.014229527 -0.009015322 23 8 0.009639363 0.005425214 0.003498923 ------------------------------------------------------------------- Cartesian Forces: Max 0.061316779 RMS 0.016162500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060289993 RMS 0.006867259 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 5 9 11 10 DE= 3.52D-03 DEPred=-1.03D-03 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.94D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00359 0.00448 0.00461 0.00588 Eigenvalues --- 0.01038 0.01863 0.01926 0.02544 0.03057 Eigenvalues --- 0.03493 0.03532 0.03778 0.03829 0.04658 Eigenvalues --- 0.04958 0.05134 0.05416 0.05602 0.05671 Eigenvalues --- 0.06277 0.06605 0.07653 0.07890 0.08077 Eigenvalues --- 0.08273 0.09048 0.09371 0.09887 0.11548 Eigenvalues --- 0.11758 0.14373 0.14811 0.15908 0.18505 Eigenvalues --- 0.19338 0.19987 0.21999 0.24326 0.24826 Eigenvalues --- 0.26096 0.26423 0.27011 0.27489 0.27729 Eigenvalues --- 0.28388 0.29327 0.29751 0.31453 0.31462 Eigenvalues --- 0.31566 0.31582 0.31585 0.32444 0.37169 Eigenvalues --- 0.37211 0.37230 0.37236 0.47875 0.90974 Eigenvalues --- 0.948191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30610612D-04 EMin= 2.85418100D-03 Quartic linear search produced a step of -0.84311. Iteration 1 RMS(Cart)= 0.02564813 RMS(Int)= 0.00112123 Iteration 2 RMS(Cart)= 0.00125243 RMS(Int)= 0.00014331 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00014329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014329 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06029 0.00000 0.00000 0.00000 3.66842 R2 2.79838 0.00526 0.00794 -0.00185 0.00598 2.80436 R3 2.02457 0.00086 0.00250 0.00035 0.00286 2.02743 R4 2.81644 0.00295 0.00949 -0.00112 0.00860 2.82504 R5 2.77513 0.00035 0.00463 0.00214 0.00680 2.78193 R6 2.03281 -0.00011 -0.00070 0.00056 -0.00014 2.03266 R7 2.89463 -0.00102 0.00270 0.00016 0.00286 2.89749 R8 3.66843 -0.05746 0.00000 0.00000 0.00000 3.66843 R9 2.77570 -0.00005 0.00511 0.00140 0.00651 2.78221 R10 2.03287 -0.00005 -0.00078 0.00042 -0.00036 2.03251 R11 2.89104 0.00106 0.00295 0.00078 0.00373 2.89477 R12 2.02489 0.00050 0.00222 0.00109 0.00331 2.02820 R13 2.81892 0.00220 0.00785 0.00026 0.00783 2.82675 R14 2.02396 0.00082 0.00131 0.00104 0.00235 2.02631 R15 2.51356 -0.00271 0.00123 -0.00459 -0.00333 2.51024 R16 2.02352 0.00101 0.00162 0.00111 0.00273 2.02625 R17 2.04289 -0.00013 0.00062 -0.00069 -0.00007 2.04282 R18 2.04751 0.00023 -0.00003 0.00062 0.00059 2.04809 R19 2.94404 -0.00291 0.00165 -0.00131 0.00035 2.94438 R20 2.04285 -0.00033 -0.00058 0.00045 -0.00013 2.04272 R21 2.04764 0.00018 -0.00008 0.00022 0.00014 2.04777 R22 2.25029 0.00152 0.00006 0.00052 0.00057 2.25086 R23 2.63053 0.00083 -0.00110 -0.00408 -0.00497 2.62556 R24 2.63008 0.00097 -0.00044 -0.00377 -0.00429 2.62579 R25 2.25101 0.00011 -0.00063 0.00071 0.00008 2.25108 A1 1.87242 0.00485 0.00311 -0.00147 0.00159 1.87401 A2 1.81290 -0.00168 0.01463 -0.00528 0.00930 1.82220 A3 1.80725 -0.00322 0.01763 -0.00589 0.01177 1.81902 A4 2.10121 -0.00221 -0.02439 0.00321 -0.02115 2.08006 A5 1.85347 -0.00088 -0.00401 -0.00005 -0.00385 1.84962 A6 1.99086 0.00311 -0.00010 0.00719 0.00732 1.99818 A7 1.77052 -0.00153 0.00816 -0.00072 0.00745 1.77797 A8 1.81262 0.00206 0.00796 -0.00216 0.00577 1.81839 A9 1.83894 -0.00104 -0.01637 0.00509 -0.01123 1.82771 A10 2.03644 -0.00086 -0.00202 0.00056 -0.00141 2.03503 A11 1.97711 0.00221 0.00111 -0.00160 -0.00053 1.97658 A12 1.99154 -0.00099 0.00079 -0.00054 0.00023 1.99177 A13 1.78553 -0.00028 -0.00105 0.00359 0.00247 1.78800 A14 1.81575 0.00169 0.00452 -0.00121 0.00337 1.81911 A15 1.82189 -0.00121 0.00728 -0.00018 0.00712 1.82901 A16 2.03777 -0.00104 -0.00186 -0.00071 -0.00255 2.03522 A17 1.97610 0.00131 -0.00910 -0.00106 -0.01017 1.96594 A18 1.99016 -0.00045 0.00272 0.00011 0.00281 1.99297 A19 1.88324 0.00116 -0.00033 0.00060 0.00037 1.88362 A20 2.09798 0.00038 -0.02110 0.00115 -0.01990 2.07808 A21 1.84913 -0.00185 -0.00031 -0.00259 -0.00297 1.84615 A22 1.81316 -0.00110 0.00533 -0.00008 0.00522 1.81838 A23 1.78845 0.00335 0.03619 -0.00285 0.03344 1.82189 A24 2.00367 -0.00111 -0.01020 0.00310 -0.00694 1.99673 A25 2.10089 0.00057 -0.00151 -0.00067 -0.00211 2.09877 A26 2.03896 -0.00139 0.00295 -0.00092 0.00203 2.04099 A27 2.13828 0.00073 0.00024 0.00077 0.00109 2.13937 A28 2.03962 -0.00132 0.00069 0.00014 0.00071 2.04033 A29 2.10227 0.00042 -0.00060 -0.00233 -0.00292 2.09936 A30 2.13805 0.00080 0.00073 -0.00021 0.00051 2.13856 A31 1.92687 0.00066 0.00221 0.00051 0.00272 1.92959 A32 1.87100 0.00101 -0.00133 0.00314 0.00178 1.87277 A33 1.93588 -0.00110 0.00309 -0.00191 0.00123 1.93710 A34 1.86368 -0.00008 0.00514 0.00043 0.00557 1.86925 A35 1.94740 -0.00111 -0.00388 -0.00070 -0.00460 1.94281 A36 1.91604 0.00076 -0.00518 -0.00123 -0.00642 1.90962 A37 1.93962 -0.00128 0.00057 0.00049 0.00112 1.94075 A38 1.93496 0.00035 -0.00952 0.00248 -0.00708 1.92788 A39 1.86716 0.00052 0.01153 -0.00248 0.00906 1.87623 A40 1.94287 -0.00063 -0.00183 -0.00172 -0.00352 1.93935 A41 1.91316 0.00097 -0.00160 -0.00224 -0.00386 1.90929 A42 1.86281 0.00020 0.00142 0.00349 0.00490 1.86771 A43 2.27442 -0.00027 0.00039 0.00124 0.00154 2.27596 A44 1.86794 0.00214 0.01178 -0.00006 0.01224 1.88017 A45 2.12138 -0.00027 0.00398 0.00096 0.00484 2.12622 A46 1.95644 -0.00192 -0.00133 -0.00240 -0.00356 1.95288 A47 1.87498 0.00278 0.00614 0.00110 0.00772 1.88270 A48 2.27733 -0.00132 -0.00289 -0.00216 -0.00402 2.27331 A49 2.12331 -0.00055 0.00098 0.00104 0.00304 2.12635 D1 -1.03659 -0.00071 0.03049 0.00053 0.03107 -1.00552 D2 3.12688 0.00007 0.02610 0.00105 0.02721 -3.12909 D3 1.02781 0.00070 0.02890 0.00038 0.02933 1.05714 D4 1.20621 -0.00160 0.01190 0.00038 0.01232 1.21853 D5 -0.91350 -0.00082 0.00751 0.00090 0.00846 -0.90504 D6 -3.01257 -0.00020 0.01031 0.00024 0.01058 -3.00199 D7 -2.99226 -0.00020 0.02597 0.00370 0.02960 -2.96265 D8 1.17122 0.00058 0.02158 0.00422 0.02575 1.19696 D9 -0.92785 0.00121 0.02438 0.00355 0.02786 -0.89999 D10 0.06041 0.00080 -0.03146 -0.00294 -0.03440 0.02601 D11 2.13172 0.00056 -0.03884 -0.00175 -0.04059 2.09113 D12 -1.84491 -0.00265 -0.07222 0.00117 -0.07108 -1.91599 D13 -2.00369 0.00049 -0.03723 0.00320 -0.03406 -2.03775 D14 0.06762 0.00025 -0.04460 0.00439 -0.04025 0.02737 D15 2.37418 -0.00297 -0.07799 0.00731 -0.07074 2.30343 D16 1.98433 -0.00117 -0.01197 -0.01024 -0.02211 1.96222 D17 -2.22754 -0.00141 -0.01934 -0.00905 -0.02830 -2.25585 D18 0.07901 -0.00462 -0.05272 -0.00613 -0.05880 0.02021 D19 -1.13278 -0.00170 -0.07249 -0.02349 -0.09601 -1.22879 D20 1.79587 0.00693 0.08469 -0.01183 0.07283 1.86870 D21 -3.10224 -0.00541 -0.08179 -0.01939 -0.10120 3.07975 D22 -0.17360 0.00323 0.07539 -0.00773 0.06764 -0.10596 D23 0.82535 -0.00419 -0.04467 -0.02997 -0.07462 0.75072 D24 -2.52920 0.00445 0.11251 -0.01831 0.09422 -2.43498 D25 -1.93898 -0.00141 -0.02358 0.01940 -0.00415 -1.94313 D26 1.09739 -0.00233 -0.00407 0.01094 0.00689 1.10429 D27 0.01639 -0.00026 -0.00978 0.01660 0.00684 0.02323 D28 3.05276 -0.00119 0.00973 0.00815 0.01788 3.07064 D29 2.38213 -0.00024 -0.00952 0.01453 0.00500 2.38713 D30 -0.86469 -0.00117 0.00999 0.00608 0.01604 -0.84864 D31 -1.12976 0.00248 -0.01680 0.00915 -0.00770 -1.13747 D32 1.04078 0.00099 -0.02561 0.00909 -0.01656 1.02423 D33 3.06554 0.00171 -0.02239 0.01313 -0.00928 3.05626 D34 0.79030 0.00109 -0.01582 0.01043 -0.00543 0.78488 D35 2.96085 -0.00039 -0.02463 0.01037 -0.01428 2.94657 D36 -1.29758 0.00033 -0.02141 0.01441 -0.00701 -1.30459 D37 -3.10666 0.00112 -0.01686 0.00893 -0.00795 -3.11461 D38 -0.93611 -0.00036 -0.02566 0.00887 -0.01680 -0.95291 D39 1.08865 0.00035 -0.02245 0.01291 -0.00953 1.07911 D40 0.93709 0.00066 0.02232 0.00059 0.02295 0.96004 D41 -1.30816 0.00021 0.04450 -0.00109 0.04336 -1.26480 D42 2.88383 0.00048 0.03802 -0.00331 0.03461 2.91844 D43 3.06586 0.00008 0.02167 0.00084 0.02258 3.08844 D44 0.82060 -0.00037 0.04385 -0.00083 0.04300 0.86360 D45 -1.27059 -0.00010 0.03737 -0.00305 0.03425 -1.23635 D46 -1.12591 -0.00020 0.02999 0.00036 0.03039 -1.09552 D47 2.91201 -0.00066 0.05217 -0.00132 0.05081 2.96282 D48 0.82082 -0.00038 0.04569 -0.00354 0.04206 0.86288 D49 -1.10239 0.00250 0.00413 0.01113 0.01530 -1.08709 D50 1.95494 0.00120 0.01577 -0.02015 -0.00432 1.95062 D51 -3.07156 0.00111 0.00018 0.01061 0.01081 -3.06075 D52 -0.01423 -0.00019 0.01183 -0.02067 -0.00881 -0.02304 D53 0.84774 0.00147 0.00832 0.01246 0.02078 0.86852 D54 -2.37811 0.00017 0.01996 -0.01882 0.00115 -2.37696 D55 -1.06331 -0.00049 -0.01414 0.01034 -0.00384 -1.06715 D56 -3.08703 -0.00130 -0.02068 0.00779 -0.01293 -3.09996 D57 1.10456 -0.00222 -0.01534 0.00845 -0.00693 1.09763 D58 -2.99108 -0.00005 -0.01293 0.00669 -0.00621 -2.99729 D59 1.26839 -0.00087 -0.01947 0.00414 -0.01530 1.25309 D60 -0.82321 -0.00178 -0.01413 0.00480 -0.00930 -0.83251 D61 0.90645 0.00060 -0.00308 0.00885 0.00577 0.91222 D62 -1.11727 -0.00021 -0.00961 0.00630 -0.00332 -1.12058 D63 3.07432 -0.00113 -0.00427 0.00696 0.00268 3.07700 D64 0.04253 0.00422 0.01186 0.01773 0.02963 0.07216 D65 -2.96589 -0.00381 -0.16551 0.01773 -0.14773 -3.11361 D66 -1.92956 0.00226 -0.00276 0.01915 0.01655 -1.91301 D67 1.34521 -0.00577 -0.18013 0.01915 -0.16080 1.18441 D68 2.40062 0.00205 -0.02600 0.01960 -0.00643 2.39419 D69 -0.60780 -0.00598 -0.20336 0.01960 -0.18378 -0.79158 D70 0.02061 -0.00056 -0.00819 -0.01596 -0.02413 -0.00352 D71 -3.03486 0.00079 -0.02003 0.01612 -0.00385 -3.03870 D72 3.05453 -0.00152 0.01169 -0.02471 -0.01302 3.04152 D73 -0.00093 -0.00017 -0.00015 0.00738 0.00726 0.00634 D74 0.02544 0.00041 0.01784 -0.01344 0.00437 0.02981 D75 -2.14062 0.00135 0.03107 -0.01576 0.01528 -2.12535 D76 2.08570 0.00088 0.03143 -0.01761 0.01380 2.09950 D77 2.18158 -0.00033 0.02015 -0.01467 0.00547 2.18704 D78 0.01551 0.00061 0.03338 -0.01699 0.01638 0.03189 D79 -2.04136 0.00013 0.03374 -0.01884 0.01490 -2.02646 D80 -2.03905 -0.00063 0.02083 -0.01537 0.00545 -2.03361 D81 2.07807 0.00031 0.03406 -0.01769 0.01636 2.09443 D82 0.02120 -0.00017 0.03443 -0.01954 0.01488 0.03608 D83 0.21172 -0.00079 -0.07177 0.01982 -0.05189 0.15983 D84 -3.12012 0.00689 0.06857 0.03029 0.09882 -3.02129 D85 -0.16124 -0.00212 0.03825 -0.02385 0.01439 -0.14685 D86 2.86142 0.00495 0.19687 -0.02414 0.17300 3.03442 Item Value Threshold Converged? Maximum Force 0.006016 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.123940 0.001800 NO RMS Displacement 0.025224 0.001200 NO Predicted change in Energy=-2.243780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534568 -0.360658 -0.087124 2 6 0 0.403210 -0.289626 0.004534 3 6 0 -0.489204 2.217594 -0.026804 4 6 0 -2.030195 1.038102 -0.077664 5 1 0 -1.738934 -0.982260 -0.937352 6 1 0 -2.605669 1.393012 -0.911206 7 6 0 0.732875 0.520621 -1.179527 8 1 0 1.230553 0.074374 -2.017951 9 6 0 0.289530 1.772724 -1.194397 10 1 0 0.397174 2.412419 -2.048163 11 1 0 -0.910897 3.205759 -0.077097 12 1 0 0.706199 -1.321455 -0.018404 13 6 0 0.204378 1.897978 1.301104 14 1 0 -0.454348 2.104937 2.132872 15 1 0 1.051820 2.567538 1.391466 16 6 0 0.704777 0.422670 1.328416 17 1 0 0.271643 -0.120198 2.156767 18 1 0 1.779300 0.409678 1.468035 19 6 0 -1.942903 -0.950735 1.224340 20 8 0 -1.816853 -2.057723 1.645546 21 8 0 -2.497782 0.066224 1.991344 22 6 0 -2.687433 1.227715 1.252621 23 8 0 -3.250338 2.175098 1.704964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.782770 2.661491 0.000000 4 C 1.484003 2.773280 1.941248 0.000000 5 H 1.072867 2.440425 3.553870 2.214895 0.000000 6 H 2.213985 3.566961 2.437525 1.073278 2.528603 7 C 2.666701 1.472134 2.387879 3.019345 2.902954 8 H 3.400477 2.215274 3.393469 3.914839 3.331970 9 C 3.017401 2.388231 1.472280 2.677291 3.430842 10 H 3.907334 3.393324 2.215743 3.415222 4.161816 11 H 3.620551 3.735137 1.075557 2.439583 4.354904 12 H 2.439035 1.075640 3.735496 3.613706 2.634045 13 C 3.170575 2.550733 1.531845 2.762916 4.133149 14 H 3.489185 3.316498 2.162893 2.916831 4.539519 15 H 4.177315 3.241551 2.123371 3.741167 5.080627 16 C 2.762611 1.533287 2.546363 3.136222 3.616526 17 H 2.890547 2.162897 3.288182 3.410689 3.789346 18 H 3.740810 2.127083 3.263314 4.158889 4.483453 19 C 1.494947 2.725663 3.703635 2.378719 2.171523 20 O 2.441692 3.278379 4.778885 3.549521 2.798938 21 O 2.330243 3.534091 3.568711 2.333233 3.201942 22 C 2.376329 3.662256 2.729285 1.495852 3.252633 23 O 3.547605 4.723848 3.259553 2.441162 4.385783 6 7 8 9 10 6 H 0.000000 7 C 3.461061 0.000000 8 H 4.204795 1.072276 0.000000 9 C 2.933693 1.328360 2.109067 0.000000 10 H 3.368817 2.108584 2.482316 1.072247 0.000000 11 H 2.618022 3.335761 4.261255 2.177836 2.495103 12 H 4.374232 2.177650 2.494289 3.336243 4.261131 13 C 3.611880 2.886166 3.923608 2.500093 3.394026 14 H 3.794923 3.858956 4.918477 3.425557 4.277931 15 H 4.478731 3.301757 4.227521 2.810605 3.504807 16 C 4.112971 2.510012 3.405279 2.891308 3.931286 17 H 4.470033 3.428446 4.287848 3.848866 4.910331 18 H 5.084850 2.849017 3.544806 3.341535 4.276084 19 C 3.239286 3.886290 4.651250 4.272151 5.243667 20 O 4.366554 4.596739 5.220511 5.212912 6.207059 21 O 3.193243 4.549510 5.474942 4.564010 5.495727 22 C 2.171672 4.256035 5.232347 3.891945 4.670493 23 O 2.805637 5.188793 6.192861 4.593349 5.238953 11 12 13 14 15 11 H 0.000000 12 H 4.807713 0.000000 13 C 2.203081 3.515349 0.000000 14 H 2.510819 4.208922 1.081013 0.000000 15 H 2.533034 4.151079 1.083805 1.741328 0.000000 16 C 3.511617 2.203611 1.558101 2.195619 2.173677 17 H 4.177384 2.522544 2.193107 2.340696 2.901428 18 H 4.176441 2.521481 2.173312 2.881857 2.278476 19 C 4.476071 2.949506 3.568175 3.518289 4.623261 20 O 5.611818 3.110725 4.455512 4.407000 5.448567 21 O 4.080849 4.028676 3.336678 2.889983 4.383617 22 C 2.972690 4.430633 2.968868 2.555588 3.974470 23 O 3.116245 5.554284 3.489264 2.829415 4.331380 16 17 18 19 20 16 C 0.000000 17 H 1.080961 0.000000 18 H 1.083634 1.740159 0.000000 19 C 2.984507 2.542327 3.970505 0.000000 20 O 3.551273 2.894333 4.364848 1.191103 0.000000 21 O 3.289819 2.780617 4.322643 1.389385 2.257076 22 C 3.487253 3.374978 4.546130 2.302340 3.421462 23 O 4.342318 4.228103 5.335739 3.422166 4.469361 21 22 23 21 O 0.000000 22 C 1.389510 0.000000 23 O 2.257367 1.191223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292742 -0.757844 -1.002282 2 6 0 1.209922 -1.351311 0.073930 3 6 0 1.288816 1.307555 -0.014048 4 6 0 -0.261296 0.725612 -1.027427 5 1 0 -0.191619 -1.298854 -1.923220 6 1 0 -0.163398 1.229156 -1.970181 7 6 0 2.348165 -0.741123 -0.632647 8 1 0 3.050838 -1.357320 -1.158315 9 6 0 2.388985 0.585942 -0.674738 10 1 0 3.124004 1.122513 -1.241795 11 1 0 1.284872 2.378217 -0.116478 12 1 0 1.145783 -2.424701 0.047064 13 6 0 1.031819 0.812559 1.412655 14 1 0 0.132379 1.258941 1.813080 15 1 0 1.857465 1.154229 2.026009 16 6 0 0.961160 -0.743239 1.459332 17 1 0 0.012329 -1.078312 1.854202 18 1 0 1.731127 -1.118673 2.123005 19 6 0 -1.493572 -1.130278 -0.193477 20 8 0 -1.956772 -2.199487 0.053431 21 8 0 -2.028863 0.039153 0.332151 22 6 0 -1.430204 1.171149 -0.207231 23 8 0 -1.825627 2.267920 0.037196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354249 0.8851914 0.6709065 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.7064928292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651168242 A.U. after 16 cycles Convg = 0.2945D-08 -V/T = 2.0027 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 0.062562646 0.001911234 0.002659098 2 6 -0.062500441 -0.002521819 -0.002763411 3 6 -0.049169092 -0.037670899 -0.001263598 4 6 0.049697669 0.038418784 0.001449044 5 1 0.000124692 0.000094341 0.000212549 6 1 0.000095646 -0.000079864 0.000223944 7 6 0.000716369 -0.001384099 0.000326256 8 1 0.000354497 0.000082490 0.000299538 9 6 -0.002621760 0.000608261 -0.001053148 10 1 0.000538488 0.000278436 0.000341236 11 1 0.000051703 -0.000046660 -0.000053153 12 1 -0.000037750 0.000069048 -0.000060658 13 6 -0.000062020 0.000224065 -0.000016571 14 1 -0.000037022 -0.000087814 -0.000026324 15 1 -0.000164275 -0.000004322 0.000106099 16 6 0.000082490 -0.000287327 0.000003414 17 1 0.000097114 0.000034905 -0.000029474 18 1 -0.000035916 -0.000110146 -0.000176401 19 6 0.000635395 -0.001126818 -0.000331120 20 8 0.000228516 0.000232242 -0.000271242 21 8 -0.000616785 0.000174000 0.000602040 22 6 -0.000212254 0.001483915 0.000004481 23 8 0.000272090 -0.000291952 -0.000182600 ------------------------------------------------------------------- Cartesian Forces: Max 0.062562646 RMS 0.015059560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061437901 RMS 0.006951300 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 Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 DE= -1.42D-04 DEPred=-2.24D-04 R= 6.34D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4964D-01 Trust test= 6.34D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 0 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00347 0.00446 0.00469 0.00671 Eigenvalues --- 0.01246 0.01829 0.01948 0.02305 0.03093 Eigenvalues --- 0.03539 0.03587 0.03809 0.03872 0.04648 Eigenvalues --- 0.04964 0.05151 0.05392 0.05489 0.05667 Eigenvalues --- 0.06161 0.06693 0.07549 0.07855 0.08139 Eigenvalues --- 0.08303 0.08974 0.09528 0.09813 0.11566 Eigenvalues --- 0.11704 0.14332 0.14948 0.15910 0.18707 Eigenvalues --- 0.19336 0.20017 0.22550 0.24930 0.25279 Eigenvalues --- 0.26201 0.26421 0.27392 0.27730 0.27856 Eigenvalues --- 0.28350 0.29416 0.31002 0.31461 0.31524 Eigenvalues --- 0.31579 0.31582 0.31599 0.33307 0.37184 Eigenvalues --- 0.37221 0.37227 0.37236 0.51079 0.90985 Eigenvalues --- 0.972581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22610134D-04 EMin= 2.90382577D-03 Quartic linear search produced a step of -0.19501. Iteration 1 RMS(Cart)= 0.00802755 RMS(Int)= 0.00010332 Iteration 2 RMS(Cart)= 0.00009165 RMS(Int)= 0.00005700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005700 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06133 0.00000 0.00000 0.00000 3.66842 R2 2.80436 0.00549 0.00067 -0.00124 -0.00061 2.80375 R3 2.02743 -0.00025 0.00002 -0.00087 -0.00085 2.02658 R4 2.82504 -0.00031 0.00052 -0.00236 -0.00184 2.82320 R5 2.78193 -0.00153 -0.00026 -0.00102 -0.00130 2.78063 R6 2.03266 -0.00008 -0.00013 0.00024 0.00011 2.03277 R7 2.89749 -0.00103 0.00007 -0.00181 -0.00176 2.89573 R8 3.66843 -0.06144 0.00000 0.00000 0.00000 3.66843 R9 2.78221 -0.00129 -0.00009 -0.00101 -0.00102 2.78119 R10 2.03251 -0.00006 -0.00011 0.00022 0.00011 2.03262 R11 2.89477 -0.00083 -0.00004 0.00073 0.00069 2.89546 R12 2.02820 -0.00025 -0.00013 -0.00049 -0.00062 2.02758 R13 2.82675 0.00002 0.00029 -0.00115 -0.00087 2.82588 R14 2.02631 -0.00010 -0.00015 0.00018 0.00002 2.02633 R15 2.51024 -0.00115 0.00093 -0.00018 0.00080 2.51104 R16 2.02625 -0.00005 -0.00016 0.00032 0.00016 2.02641 R17 2.04282 -0.00001 0.00016 -0.00046 -0.00030 2.04252 R18 2.04809 -0.00012 -0.00012 -0.00004 -0.00017 2.04793 R19 2.94438 -0.00201 0.00031 -0.00097 -0.00068 2.94371 R20 2.04272 -0.00008 -0.00011 0.00004 -0.00007 2.04265 R21 2.04777 -0.00006 -0.00005 0.00001 -0.00004 2.04774 R22 2.25086 -0.00029 -0.00010 -0.00033 -0.00043 2.25043 R23 2.62556 0.00128 0.00071 0.00491 0.00563 2.63119 R24 2.62579 0.00088 0.00073 0.00267 0.00340 2.62919 R25 2.25108 -0.00043 -0.00016 -0.00028 -0.00044 2.25064 A1 1.87401 0.00320 0.00041 0.00069 0.00107 1.87508 A2 1.82220 -0.00109 0.00157 -0.00598 -0.00439 1.81781 A3 1.81902 -0.00158 0.00178 -0.01000 -0.00822 1.81080 A4 2.08006 -0.00059 -0.00152 0.00682 0.00530 2.08536 A5 1.84962 -0.00054 -0.00018 0.00142 0.00126 1.85088 A6 1.99818 0.00067 -0.00145 0.00418 0.00269 2.00087 A7 1.77797 -0.00133 0.00044 0.00064 0.00107 1.77904 A8 1.81839 0.00201 0.00072 -0.00195 -0.00125 1.81714 A9 1.82771 -0.00122 -0.00160 0.00535 0.00378 1.83149 A10 2.03503 -0.00090 -0.00019 0.00050 0.00033 2.03536 A11 1.97658 0.00231 0.00036 -0.00322 -0.00289 1.97369 A12 1.99177 -0.00101 0.00014 -0.00026 -0.00012 1.99164 A13 1.78800 -0.00134 -0.00073 -0.00342 -0.00412 1.78388 A14 1.81911 0.00192 0.00039 -0.00045 -0.00007 1.81904 A15 1.82901 -0.00127 0.00030 -0.00290 -0.00261 1.82641 A16 2.03522 -0.00098 0.00007 -0.00035 -0.00032 2.03490 A17 1.96594 0.00239 -0.00012 0.00551 0.00540 1.97134 A18 1.99297 -0.00091 0.00008 0.00003 0.00011 1.99308 A19 1.88362 0.00310 -0.00015 -0.00131 -0.00146 1.88215 A20 2.07808 -0.00054 -0.00100 0.00515 0.00416 2.08224 A21 1.84615 -0.00053 0.00051 0.00111 0.00160 1.84775 A22 1.81838 -0.00120 0.00022 -0.00184 -0.00162 1.81676 A23 1.82189 -0.00136 0.00185 -0.00839 -0.00652 1.81537 A24 1.99673 0.00062 -0.00101 0.00295 0.00192 1.99865 A25 2.09877 0.00067 0.00006 0.00052 0.00054 2.09931 A26 2.04099 -0.00149 0.00029 -0.00131 -0.00098 2.04001 A27 2.13937 0.00072 -0.00016 0.00163 0.00143 2.14079 A28 2.04033 -0.00145 0.00002 0.00061 0.00041 2.04074 A29 2.09936 0.00070 0.00043 0.00110 0.00106 2.10042 A30 2.13856 0.00070 0.00007 0.00264 0.00225 2.14081 A31 1.92959 0.00053 -0.00002 -0.00137 -0.00138 1.92821 A32 1.87277 0.00040 -0.00065 0.00307 0.00240 1.87517 A33 1.93710 -0.00144 0.00048 0.00007 0.00055 1.93765 A34 1.86925 -0.00025 0.00010 -0.00124 -0.00114 1.86811 A35 1.94281 -0.00054 0.00000 -0.00151 -0.00152 1.94129 A36 1.90962 0.00141 0.00005 0.00115 0.00121 1.91083 A37 1.94075 -0.00117 -0.00009 -0.00049 -0.00061 1.94014 A38 1.92788 0.00045 -0.00082 0.00360 0.00278 1.93066 A39 1.87623 0.00019 0.00090 -0.00428 -0.00336 1.87286 A40 1.93935 -0.00062 0.00026 -0.00023 0.00005 1.93941 A41 1.90929 0.00143 0.00038 -0.00018 0.00020 1.90949 A42 1.86771 -0.00019 -0.00063 0.00148 0.00085 1.86856 A43 2.27596 -0.00046 -0.00021 -0.00049 -0.00069 2.27527 A44 1.88017 0.00026 0.00034 -0.00062 -0.00027 1.87990 A45 2.12622 0.00021 -0.00002 0.00095 0.00094 2.12716 A46 1.95288 0.00049 0.00039 -0.00092 -0.00055 1.95233 A47 1.88270 0.00021 -0.00008 -0.00004 -0.00012 1.88258 A48 2.27331 -0.00019 0.00012 -0.00031 -0.00017 2.27314 A49 2.12635 -0.00001 -0.00037 0.00093 0.00059 2.12693 D1 -1.00552 -0.00086 0.00099 -0.00624 -0.00522 -1.01075 D2 -3.12909 -0.00011 0.00073 -0.00628 -0.00554 -3.13463 D3 1.05714 0.00067 0.00096 -0.00749 -0.00652 1.05062 D4 1.21853 -0.00040 0.00035 -0.00127 -0.00092 1.21761 D5 -0.90504 0.00035 0.00009 -0.00131 -0.00124 -0.90628 D6 -3.00199 0.00113 0.00032 -0.00253 -0.00222 -3.00421 D7 -2.96265 -0.00084 0.00023 -0.00370 -0.00345 -2.96610 D8 1.19696 -0.00008 -0.00003 -0.00375 -0.00377 1.19320 D9 -0.89999 0.00069 0.00020 -0.00496 -0.00475 -0.90474 D10 0.02601 0.00024 -0.00057 0.00788 0.00733 0.03334 D11 2.09113 0.00078 -0.00107 0.00783 0.00677 2.09790 D12 -1.91599 0.00069 -0.00284 0.01745 0.01462 -1.90137 D13 -2.03775 -0.00050 -0.00197 0.01075 0.00879 -2.02896 D14 0.02737 0.00004 -0.00247 0.01070 0.00824 0.03561 D15 2.30343 -0.00005 -0.00424 0.02032 0.01609 2.31952 D16 1.96222 -0.00043 0.00154 -0.00250 -0.00095 1.96127 D17 -2.25585 0.00011 0.00105 -0.00255 -0.00151 -2.25736 D18 0.02021 0.00002 -0.00073 0.00707 0.00634 0.02656 D19 -1.22879 0.00194 0.00196 -0.00088 0.00106 -1.22773 D20 1.86870 0.00234 0.00539 -0.00498 0.00039 1.86908 D21 3.07975 -0.00075 0.00082 0.00198 0.00281 3.08256 D22 -0.10596 -0.00034 0.00425 -0.00212 0.00214 -0.10382 D23 0.75072 -0.00001 0.00422 -0.01212 -0.00790 0.74282 D24 -2.43498 0.00040 0.00765 -0.01622 -0.00857 -2.44355 D25 -1.94313 -0.00136 -0.00465 -0.02119 -0.02583 -1.96895 D26 1.10429 -0.00246 -0.00229 -0.01128 -0.01356 1.09073 D27 0.02323 -0.00018 -0.00360 -0.02291 -0.02651 -0.00328 D28 3.07064 -0.00129 -0.00124 -0.01300 -0.01423 3.05640 D29 2.38713 -0.00013 -0.00318 -0.02645 -0.02964 2.35749 D30 -0.84864 -0.00124 -0.00082 -0.01654 -0.01737 -0.86602 D31 -1.13747 0.00242 -0.00238 0.00826 0.00587 -1.13160 D32 1.02423 0.00112 -0.00269 0.01020 0.00750 1.03173 D33 3.05626 0.00124 -0.00337 0.01145 0.00808 3.06433 D34 0.78488 0.00120 -0.00260 0.01057 0.00794 0.79282 D35 2.94657 -0.00011 -0.00291 0.01250 0.00958 2.95615 D36 -1.30459 0.00002 -0.00359 0.01375 0.01016 -1.29443 D37 -3.11461 0.00124 -0.00235 0.00750 0.00514 -3.10946 D38 -0.95291 -0.00006 -0.00266 0.00944 0.00677 -0.94614 D39 1.07911 0.00006 -0.00333 0.01069 0.00735 1.08647 D40 0.96004 0.00097 0.00069 -0.00369 -0.00298 0.95706 D41 -1.26480 0.00059 0.00184 -0.00800 -0.00614 -1.27094 D42 2.91844 0.00103 0.00204 -0.00678 -0.00471 2.91373 D43 3.08844 0.00010 0.00061 -0.00577 -0.00516 3.08328 D44 0.86360 -0.00028 0.00176 -0.01008 -0.00832 0.85528 D45 -1.23635 0.00016 0.00197 -0.00886 -0.00689 -1.24324 D46 -1.09552 -0.00062 0.00101 -0.00723 -0.00624 -1.10176 D47 2.96282 -0.00100 0.00216 -0.01154 -0.00939 2.95343 D48 0.86288 -0.00056 0.00237 -0.01032 -0.00797 0.85491 D49 -1.08709 0.00197 -0.00203 -0.01405 -0.01608 -1.10317 D50 1.95062 0.00140 0.00449 0.03175 0.03622 1.98684 D51 -3.06075 0.00095 -0.00207 -0.01116 -0.01323 -3.07398 D52 -0.02304 0.00038 0.00445 0.03464 0.03908 0.01604 D53 0.86852 0.00075 -0.00213 -0.01701 -0.01914 0.84938 D54 -2.37696 0.00018 0.00439 0.02878 0.03316 -2.34380 D55 -1.06715 -0.00098 -0.00252 0.01054 0.00803 -1.05912 D56 -3.09996 -0.00119 -0.00226 0.01100 0.00875 -3.09120 D57 1.09763 -0.00233 -0.00220 0.00766 0.00547 1.10310 D58 -2.99729 0.00023 -0.00178 0.01370 0.01191 -2.98538 D59 1.25309 0.00002 -0.00152 0.01416 0.01263 1.26572 D60 -0.83251 -0.00111 -0.00145 0.01083 0.00936 -0.82315 D61 0.91222 0.00011 -0.00184 0.00827 0.00642 0.91864 D62 -1.12058 -0.00010 -0.00158 0.00873 0.00714 -1.11344 D63 3.07700 -0.00123 -0.00151 0.00539 0.00387 3.08087 D64 0.07216 0.00032 -0.00304 -0.00958 -0.01262 0.05953 D65 -3.11361 0.00078 -0.00947 0.00562 -0.00387 -3.11748 D66 -1.91301 -0.00235 -0.00387 -0.00504 -0.00890 -1.92191 D67 1.18441 -0.00189 -0.01031 0.01016 -0.00014 1.18427 D68 2.39419 -0.00039 -0.00476 0.00082 -0.00394 2.39025 D69 -0.79158 0.00007 -0.01120 0.01602 0.00482 -0.78676 D70 -0.00352 0.00039 0.00281 0.01956 0.02238 0.01886 D71 -3.03870 0.00098 -0.00388 -0.02724 -0.03116 -3.06986 D72 3.04152 -0.00075 0.00524 0.02965 0.03491 3.07643 D73 0.00634 -0.00017 -0.00145 -0.01715 -0.01863 -0.01229 D74 0.02981 0.00001 0.00327 -0.00924 -0.00598 0.02383 D75 -2.12535 0.00072 0.00421 -0.01337 -0.00917 -2.13452 D76 2.09950 0.00043 0.00458 -0.01494 -0.01038 2.08912 D77 2.18704 -0.00074 0.00359 -0.01205 -0.00846 2.17858 D78 0.03189 -0.00003 0.00453 -0.01618 -0.01165 0.02023 D79 -2.02646 -0.00032 0.00490 -0.01775 -0.01286 -2.03932 D80 -2.03361 -0.00049 0.00376 -0.01378 -0.01003 -2.04364 D81 2.09443 0.00022 0.00469 -0.01791 -0.01322 2.08120 D82 0.03608 -0.00007 0.00506 -0.01948 -0.01443 0.02165 D83 0.15983 0.00067 -0.00648 -0.00434 -0.01083 0.14900 D84 -3.02129 0.00102 -0.00341 -0.00806 -0.01148 -3.03277 D85 -0.14685 -0.00063 0.00604 0.00892 0.01495 -0.13190 D86 3.03442 -0.00103 0.01180 -0.00470 0.00710 3.04153 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.043214 0.001800 NO RMS Displacement 0.008025 0.001200 NO Predicted change in Energy=-7.026760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540141 -0.359641 -0.090871 2 6 0 0.397481 -0.290972 0.005729 3 6 0 -0.492925 2.216065 -0.031429 4 6 0 -2.035743 1.038751 -0.077133 5 1 0 -1.738383 -0.981528 -0.941775 6 1 0 -2.614719 1.398867 -0.905582 7 6 0 0.732629 0.516881 -1.177571 8 1 0 1.253421 0.074927 -2.004162 9 6 0 0.277509 1.765065 -1.201496 10 1 0 0.411537 2.413816 -2.044735 11 1 0 -0.913304 3.204750 -0.083717 12 1 0 0.697919 -1.323655 -0.014891 13 6 0 0.198474 1.897176 1.298213 14 1 0 -0.464408 2.100392 2.127391 15 1 0 1.042894 2.569558 1.394652 16 6 0 0.702014 0.423339 1.326764 17 1 0 0.275257 -0.117984 2.159376 18 1 0 1.777546 0.412811 1.458454 19 6 0 -1.940310 -0.952530 1.220734 20 8 0 -1.808563 -2.059758 1.638912 21 8 0 -2.495072 0.064187 1.993524 22 6 0 -2.678217 1.231743 1.259349 23 8 0 -3.232561 2.181527 1.716583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.781089 2.660722 0.000000 4 C 1.483681 2.774097 1.941249 0.000000 5 H 1.072418 2.436503 3.550281 2.217556 0.000000 6 H 2.216037 3.572030 2.435974 1.072951 2.536839 7 C 2.667338 1.471445 2.388064 3.024433 2.899436 8 H 3.413725 2.214989 3.394977 3.932048 3.345990 9 C 3.008607 2.387274 1.471742 2.672613 3.416876 10 H 3.913910 3.394184 2.215978 3.428037 4.167377 11 H 3.619096 3.734465 1.075616 2.439562 4.352234 12 H 2.438034 1.075696 3.734702 3.613551 2.629017 13 C 3.169473 2.549139 1.532211 2.760470 4.129878 14 H 3.482764 3.311030 2.162105 2.907937 4.532220 15 H 4.178404 3.244734 2.125418 3.739990 5.079823 16 C 2.765865 1.532355 2.546847 3.137670 3.616000 17 H 2.901325 2.164038 3.292038 3.417709 3.797051 18 H 3.742211 2.123746 3.259833 4.158245 4.479624 19 C 1.493975 2.716461 3.701734 2.378817 2.172109 20 O 2.440205 3.265351 4.775312 3.549251 2.797758 21 O 2.331571 3.527652 3.569259 2.334177 3.206568 22 C 2.377144 3.653785 2.722224 1.495394 3.259877 23 O 3.548057 4.713542 3.249976 2.440436 4.393672 6 7 8 9 10 6 H 0.000000 7 C 3.472264 0.000000 8 H 4.233463 1.072287 0.000000 9 C 2.930299 1.328785 2.110271 0.000000 10 H 3.389103 2.110317 2.486126 1.072331 0.000000 11 H 2.613712 3.336203 4.263637 2.177190 2.495270 12 H 4.379387 2.177293 2.494356 3.335411 4.262743 13 C 3.608196 2.884448 3.916527 2.504445 3.389338 14 H 3.783503 3.855279 4.911534 3.427006 4.274594 15 H 4.476576 3.305462 4.221308 2.823652 3.500322 16 C 4.115306 2.506268 3.394187 2.893532 3.925988 17 H 4.477362 3.427457 4.281246 3.852446 4.909495 18 H 5.084581 2.837483 3.518321 3.339766 4.259383 19 C 3.241159 3.880159 4.653550 4.262774 5.246595 20 O 4.368801 4.585772 5.215804 5.200854 6.205720 21 O 3.193822 4.547398 5.480219 4.559423 5.502424 22 C 2.172300 4.252467 5.238941 3.882848 4.675559 23 O 2.805358 5.183619 6.197236 4.583581 5.242225 11 12 13 14 15 11 H 0.000000 12 H 4.806998 0.000000 13 C 2.203526 3.513893 0.000000 14 H 2.511993 4.202912 1.080854 0.000000 15 H 2.532933 4.154869 1.083717 1.740397 0.000000 16 C 3.512115 2.202736 1.557743 2.194094 2.174181 17 H 4.181471 2.521850 2.192799 2.338657 2.897749 18 H 4.172995 2.520250 2.173128 2.884746 2.279329 19 C 4.476529 2.936793 3.563878 3.510078 4.618967 20 O 5.611059 3.091822 4.449899 4.399114 5.442521 21 O 4.084122 4.019332 3.331441 2.878827 4.376384 22 C 2.968417 4.421769 2.952908 2.531600 3.956605 23 O 3.109183 5.543733 3.468125 2.799646 4.305081 16 17 18 19 20 16 C 0.000000 17 H 1.080923 0.000000 18 H 1.083615 1.740662 0.000000 19 C 2.980962 2.546813 3.967760 0.000000 20 O 3.544884 2.895458 4.359626 1.190875 0.000000 21 O 3.285562 2.781261 4.320081 1.392365 2.260129 22 C 3.476208 3.369692 4.534768 2.305873 3.425543 23 O 4.327131 4.217654 5.319413 3.426091 4.474629 21 22 23 21 O 0.000000 22 C 1.391310 0.000000 23 O 2.259141 1.190987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292209 -0.758754 -1.005941 2 6 0 1.203122 -1.350185 0.081543 3 6 0 1.288064 1.307183 -0.021513 4 6 0 -0.262440 0.724367 -1.033793 5 1 0 -0.183147 -1.306136 -1.921670 6 1 0 -0.165084 1.230077 -1.975070 7 6 0 2.347148 -0.747589 -0.620763 8 1 0 3.064495 -1.369733 -1.118909 9 6 0 2.383038 0.579266 -0.682719 10 1 0 3.138081 1.113003 -1.225792 11 1 0 1.287169 2.377366 -0.129486 12 1 0 1.135114 -2.423505 0.059593 13 6 0 1.023683 0.819920 1.406895 14 1 0 0.120069 1.266189 1.797500 15 1 0 1.842655 1.167789 2.025534 16 6 0 0.954477 -0.735276 1.462910 17 1 0 0.007411 -1.068830 1.863164 18 1 0 1.727862 -1.106475 2.124960 19 6 0 -1.490386 -1.132636 -0.195668 20 8 0 -1.948821 -2.202858 0.054624 21 8 0 -2.030014 0.039201 0.328048 22 6 0 -1.424543 1.172272 -0.206085 23 8 0 -1.815459 2.269763 0.041201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340726 0.8886537 0.6724621 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.0902811081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651145601 A.U. after 13 cycles Convg = 0.5998D-08 -V/T = 2.0027 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 0.063198146 0.001963988 0.003600723 2 6 -0.062724824 -0.002936312 -0.003169542 3 6 -0.051104833 -0.038196591 -0.001970106 4 6 0.050660403 0.038987880 0.001863953 5 1 -0.000361744 0.000156981 0.000039829 6 1 -0.000158275 -0.000306452 0.000089159 7 6 0.000068646 -0.000590014 -0.000667242 8 1 -0.000398522 -0.000053572 -0.000068214 9 6 0.002683941 0.001767678 0.001084643 10 1 -0.000903812 -0.000402669 -0.000235568 11 1 0.000066427 -0.000076244 0.000004710 12 1 0.000043179 0.000088946 -0.000065515 13 6 0.000139741 0.000171560 -0.000135363 14 1 0.000002156 0.000199026 -0.000027478 15 1 -0.000044513 -0.000014921 -0.000139170 16 6 0.000260419 -0.000004982 0.000174678 17 1 0.000030786 -0.000063336 -0.000083887 18 1 -0.000021625 -0.000061389 0.000117472 19 6 -0.000865019 0.000335757 0.000151863 20 8 0.000052674 0.000190007 0.000162962 21 8 0.000691127 0.000017363 -0.000506426 22 6 -0.001836440 -0.001201579 -0.000498919 23 8 0.000521961 0.000028874 0.000277438 ------------------------------------------------------------------- Cartesian Forces: Max 0.063198146 RMS 0.015298782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060948278 RMS 0.006897788 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 6 8 9 11 10 12 13 DE= 2.26D-05 DEPred=-7.03D-05 R=-3.22D-01 Trust test=-3.22D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00283 0.00368 0.00437 0.00518 0.00713 Eigenvalues --- 0.01621 0.01804 0.01940 0.02747 0.03062 Eigenvalues --- 0.03521 0.03654 0.03774 0.03862 0.04178 Eigenvalues --- 0.04957 0.05155 0.05371 0.05514 0.05717 Eigenvalues --- 0.06211 0.06864 0.07611 0.08009 0.08219 Eigenvalues --- 0.08323 0.09054 0.09575 0.09999 0.11583 Eigenvalues --- 0.11645 0.14298 0.14952 0.15962 0.18927 Eigenvalues --- 0.19371 0.20015 0.22597 0.24913 0.25336 Eigenvalues --- 0.26179 0.26469 0.27292 0.27716 0.27879 Eigenvalues --- 0.28411 0.29392 0.31175 0.31461 0.31543 Eigenvalues --- 0.31579 0.31592 0.31628 0.33505 0.37192 Eigenvalues --- 0.37208 0.37229 0.37247 0.50220 0.90987 Eigenvalues --- 0.959441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.64901448D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42624 0.57376 Iteration 1 RMS(Cart)= 0.00583471 RMS(Int)= 0.00003718 Iteration 2 RMS(Cart)= 0.00003783 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06095 0.00000 0.00000 0.00000 3.66842 R2 2.80375 0.00502 0.00035 0.00072 0.00106 2.80482 R3 2.02658 -0.00006 0.00049 -0.00044 0.00005 2.02663 R4 2.82320 -0.00004 0.00105 -0.00036 0.00069 2.82389 R5 2.78063 -0.00079 0.00075 0.00026 0.00101 2.78164 R6 2.03277 -0.00007 -0.00006 -0.00023 -0.00030 2.03248 R7 2.89573 -0.00059 0.00101 -0.00009 0.00092 2.89665 R8 3.66843 -0.06088 0.00000 0.00000 0.00000 3.66843 R9 2.78119 -0.00094 0.00058 0.00008 0.00065 2.78184 R10 2.03262 -0.00010 -0.00006 -0.00024 -0.00031 2.03231 R11 2.89546 -0.00096 -0.00040 0.00012 -0.00027 2.89518 R12 2.02758 -0.00009 0.00035 -0.00047 -0.00012 2.02747 R13 2.82588 0.00004 0.00050 -0.00004 0.00046 2.82635 R14 2.02633 -0.00012 -0.00001 -0.00035 -0.00036 2.02596 R15 2.51104 -0.00194 -0.00046 0.00240 0.00193 2.51297 R16 2.02641 -0.00017 -0.00009 -0.00033 -0.00042 2.02599 R17 2.04252 0.00002 0.00017 0.00001 0.00018 2.04270 R18 2.04793 -0.00006 0.00009 -0.00019 -0.00009 2.04784 R19 2.94371 -0.00198 0.00039 0.00097 0.00137 2.94508 R20 2.04265 -0.00005 0.00004 -0.00011 -0.00007 2.04257 R21 2.04774 -0.00001 0.00002 -0.00008 -0.00006 2.04767 R22 2.25043 -0.00011 0.00025 -0.00048 -0.00023 2.25019 R23 2.63119 -0.00063 -0.00323 0.00156 -0.00168 2.62951 R24 2.62919 -0.00030 -0.00195 0.00091 -0.00104 2.62816 R25 2.25064 -0.00011 0.00026 -0.00054 -0.00028 2.25036 A1 1.87508 0.00325 -0.00061 0.00064 0.00002 1.87511 A2 1.81781 -0.00120 0.00252 0.00030 0.00282 1.82063 A3 1.81080 -0.00106 0.00471 0.00053 0.00525 1.81605 A4 2.08536 -0.00073 -0.00304 -0.00093 -0.00396 2.08140 A5 1.85088 -0.00074 -0.00072 0.00030 -0.00043 1.85046 A6 2.00087 0.00068 -0.00154 -0.00055 -0.00208 1.99879 A7 1.77904 -0.00119 -0.00061 0.00047 -0.00015 1.77890 A8 1.81714 0.00185 0.00072 0.00044 0.00116 1.81830 A9 1.83149 -0.00114 -0.00217 -0.00017 -0.00235 1.82915 A10 2.03536 -0.00085 -0.00019 -0.00021 -0.00041 2.03496 A11 1.97369 0.00211 0.00166 -0.00078 0.00089 1.97458 A12 1.99164 -0.00092 0.00007 0.00041 0.00048 1.99213 A13 1.78388 -0.00091 0.00236 -0.00045 0.00191 1.78579 A14 1.81904 0.00184 0.00004 0.00020 0.00024 1.81928 A15 1.82641 -0.00118 0.00150 0.00028 0.00177 1.82818 A16 2.03490 -0.00093 0.00019 -0.00024 -0.00005 2.03485 A17 1.97134 0.00198 -0.00310 -0.00012 -0.00322 1.96812 A18 1.99308 -0.00088 -0.00006 0.00033 0.00027 1.99335 A19 1.88215 0.00306 0.00084 -0.00010 0.00074 1.88289 A20 2.08224 -0.00050 -0.00238 -0.00116 -0.00355 2.07869 A21 1.84775 -0.00102 -0.00092 0.00049 -0.00042 1.84733 A22 1.81676 -0.00132 0.00093 0.00066 0.00159 1.81835 A23 1.81537 -0.00056 0.00374 0.00158 0.00531 1.82069 A24 1.99865 0.00058 -0.00110 -0.00102 -0.00213 1.99652 A25 2.09931 0.00081 -0.00031 -0.00029 -0.00059 2.09872 A26 2.04001 -0.00159 0.00056 0.00016 0.00072 2.04073 A27 2.14079 0.00069 -0.00082 0.00035 -0.00045 2.14034 A28 2.04074 -0.00128 -0.00023 -0.00024 -0.00043 2.04031 A29 2.10042 0.00057 -0.00061 -0.00028 -0.00081 2.09961 A30 2.14081 0.00062 -0.00129 0.00038 -0.00083 2.13998 A31 1.92821 0.00039 0.00079 -0.00042 0.00037 1.92859 A32 1.87517 0.00032 -0.00138 -0.00035 -0.00173 1.87345 A33 1.93765 -0.00133 -0.00032 0.00051 0.00020 1.93785 A34 1.86811 -0.00023 0.00065 -0.00020 0.00046 1.86857 A35 1.94129 -0.00052 0.00087 0.00002 0.00089 1.94218 A36 1.91083 0.00147 -0.00069 0.00041 -0.00029 1.91054 A37 1.94014 -0.00137 0.00035 0.00002 0.00038 1.94052 A38 1.93066 0.00044 -0.00159 -0.00037 -0.00197 1.92869 A39 1.87286 0.00039 0.00193 -0.00028 0.00164 1.87450 A40 1.93941 -0.00058 -0.00003 0.00019 0.00015 1.93956 A41 1.90949 0.00148 -0.00011 0.00069 0.00058 1.91007 A42 1.86856 -0.00026 -0.00049 -0.00025 -0.00074 1.86782 A43 2.27527 -0.00006 0.00040 -0.00046 -0.00007 2.27520 A44 1.87990 0.00043 0.00016 0.00035 0.00051 1.88041 A45 2.12716 -0.00035 -0.00054 0.00003 -0.00051 2.12665 A46 1.95233 0.00068 0.00031 0.00037 0.00070 1.95303 A47 1.88258 0.00050 0.00007 -0.00002 0.00006 1.88264 A48 2.27314 -0.00013 0.00010 0.00014 0.00023 2.27337 A49 2.12693 -0.00037 -0.00034 -0.00026 -0.00061 2.12632 D1 -1.01075 -0.00064 0.00300 0.00256 0.00555 -1.00519 D2 -3.13463 0.00006 0.00318 0.00242 0.00560 -3.12904 D3 1.05062 0.00076 0.00374 0.00183 0.00558 1.05619 D4 1.21761 -0.00040 0.00053 0.00200 0.00252 1.22013 D5 -0.90628 0.00031 0.00071 0.00186 0.00257 -0.90371 D6 -3.00421 0.00101 0.00127 0.00127 0.00254 -3.00167 D7 -2.96610 -0.00062 0.00198 0.00174 0.00372 -2.96239 D8 1.19320 0.00008 0.00216 0.00160 0.00376 1.19696 D9 -0.90474 0.00079 0.00273 0.00102 0.00374 -0.90100 D10 0.03334 0.00020 -0.00420 -0.00276 -0.00697 0.02637 D11 2.09790 0.00060 -0.00388 -0.00275 -0.00663 2.09127 D12 -1.90137 -0.00002 -0.00839 -0.00473 -0.01312 -1.91449 D13 -2.02896 -0.00036 -0.00505 -0.00307 -0.00811 -2.03707 D14 0.03561 0.00004 -0.00473 -0.00305 -0.00777 0.02783 D15 2.31952 -0.00057 -0.00923 -0.00503 -0.01427 2.30525 D16 1.96127 0.00004 0.00055 -0.00176 -0.00122 1.96005 D17 -2.25736 0.00044 0.00087 -0.00174 -0.00088 -2.25823 D18 0.02656 -0.00017 -0.00364 -0.00373 -0.00737 0.01919 D19 -1.22773 0.00205 -0.00061 0.01148 0.01088 -1.21686 D20 1.86908 0.00243 -0.00022 0.00931 0.00909 1.87817 D21 3.08256 -0.00082 -0.00161 0.01044 0.00882 3.09138 D22 -0.10382 -0.00045 -0.00123 0.00827 0.00704 -0.09678 D23 0.74282 0.00029 0.00453 0.01191 0.01644 0.75926 D24 -2.44355 0.00067 0.00492 0.00974 0.01465 -2.42890 D25 -1.96895 -0.00094 0.01482 -0.00384 0.01098 -1.95798 D26 1.09073 -0.00216 0.00778 -0.00093 0.00685 1.09758 D27 -0.00328 0.00015 0.01521 -0.00312 0.01209 0.00881 D28 3.05640 -0.00106 0.00817 -0.00020 0.00796 3.06437 D29 2.35749 0.00017 0.01701 -0.00359 0.01342 2.37091 D30 -0.86602 -0.00104 0.00997 -0.00067 0.00929 -0.85672 D31 -1.13160 0.00246 -0.00337 0.00148 -0.00189 -1.13349 D32 1.03173 0.00106 -0.00430 0.00147 -0.00284 1.02889 D33 3.06433 0.00120 -0.00463 0.00080 -0.00384 3.06050 D34 0.79282 0.00137 -0.00456 0.00159 -0.00297 0.78985 D35 2.95615 -0.00003 -0.00550 0.00158 -0.00392 2.95223 D36 -1.29443 0.00012 -0.00583 0.00091 -0.00492 -1.29935 D37 -3.10946 0.00137 -0.00295 0.00086 -0.00209 -3.11156 D38 -0.94614 -0.00003 -0.00389 0.00085 -0.00304 -0.94918 D39 1.08647 0.00012 -0.00422 0.00018 -0.00404 1.08243 D40 0.95706 0.00081 0.00171 0.00247 0.00417 0.96123 D41 -1.27094 0.00047 0.00352 0.00351 0.00703 -1.26390 D42 2.91373 0.00064 0.00270 0.00369 0.00639 2.92012 D43 3.08328 0.00015 0.00296 0.00209 0.00505 3.08833 D44 0.85528 -0.00019 0.00477 0.00314 0.00791 0.86319 D45 -1.24324 -0.00003 0.00395 0.00331 0.00727 -1.23597 D46 -1.10176 -0.00054 0.00358 0.00267 0.00625 -1.09551 D47 2.95343 -0.00088 0.00539 0.00372 0.00911 2.96254 D48 0.85491 -0.00071 0.00457 0.00389 0.00847 0.86338 D49 -1.10317 0.00272 0.00923 -0.00043 0.00880 -1.09437 D50 1.98684 0.00081 -0.02078 -0.00355 -0.02432 1.96252 D51 -3.07398 0.00150 0.00759 -0.00027 0.00732 -3.06666 D52 0.01604 -0.00041 -0.02242 -0.00339 -0.02581 -0.00977 D53 0.84938 0.00166 0.01098 -0.00039 0.01059 0.85997 D54 -2.34380 -0.00025 -0.01903 -0.00351 -0.02254 -2.36633 D55 -1.05912 -0.00103 -0.00461 0.00058 -0.00403 -1.06316 D56 -3.09120 -0.00115 -0.00502 0.00123 -0.00379 -3.09499 D57 1.10310 -0.00236 -0.00314 0.00066 -0.00248 1.10062 D58 -2.98538 -0.00017 -0.00683 0.00100 -0.00583 -2.99121 D59 1.26572 -0.00030 -0.00725 0.00166 -0.00559 1.26013 D60 -0.82315 -0.00151 -0.00537 0.00109 -0.00428 -0.82744 D61 0.91864 0.00004 -0.00368 0.00114 -0.00255 0.91609 D62 -1.11344 -0.00008 -0.00410 0.00179 -0.00230 -1.11574 D63 3.08087 -0.00129 -0.00222 0.00122 -0.00100 3.07987 D64 0.05953 0.00071 0.00724 -0.00201 0.00524 0.06477 D65 -3.11748 0.00065 0.00222 -0.00631 -0.00409 -3.12157 D66 -1.92191 -0.00206 0.00511 -0.00275 0.00236 -1.91955 D67 1.18427 -0.00212 0.00008 -0.00706 -0.00698 1.17729 D68 2.39025 -0.00042 0.00226 -0.00401 -0.00175 2.38851 D69 -0.78676 -0.00048 -0.00277 -0.00831 -0.01108 -0.79784 D70 0.01886 -0.00040 -0.01284 0.00009 -0.01275 0.00611 D71 -3.06986 0.00156 0.01788 0.00331 0.02121 -3.04866 D72 3.07643 -0.00164 -0.02003 0.00305 -0.01699 3.05944 D73 -0.01229 0.00032 0.01069 0.00627 0.01697 0.00468 D74 0.02383 0.00001 0.00343 -0.00179 0.00164 0.02547 D75 -2.13452 0.00084 0.00526 -0.00146 0.00380 -2.13072 D76 2.08912 0.00059 0.00595 -0.00170 0.00426 2.09338 D77 2.17858 -0.00082 0.00486 -0.00195 0.00290 2.18148 D78 0.02023 0.00001 0.00669 -0.00162 0.00507 0.02530 D79 -2.03932 -0.00024 0.00738 -0.00186 0.00552 -2.03379 D80 -2.04364 -0.00049 0.00576 -0.00193 0.00383 -2.03981 D81 2.08120 0.00034 0.00759 -0.00159 0.00599 2.08719 D82 0.02165 0.00008 0.00828 -0.00183 0.00645 0.02810 D83 0.14900 0.00106 0.00621 -0.01004 -0.00383 0.14517 D84 -3.03277 0.00141 0.00658 -0.01200 -0.00542 -3.03819 D85 -0.13190 -0.00115 -0.00858 0.00765 -0.00093 -0.13283 D86 3.04153 -0.00110 -0.00408 0.01151 0.00744 3.04896 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.021759 0.001800 NO RMS Displacement 0.005836 0.001200 NO Predicted change in Energy=-6.133805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536980 -0.360059 -0.087537 2 6 0 0.400879 -0.291303 0.004137 3 6 0 -0.490631 2.217222 -0.027483 4 6 0 -2.032582 1.038965 -0.077895 5 1 0 -1.740330 -0.982273 -0.937029 6 1 0 -2.607962 1.394451 -0.910757 7 6 0 0.732747 0.518986 -1.179088 8 1 0 1.242376 0.075636 -2.011618 9 6 0 0.284171 1.770722 -1.196825 10 1 0 0.400255 2.414126 -2.046515 11 1 0 -0.911336 3.205698 -0.077708 12 1 0 0.702545 -1.323410 -0.019061 13 6 0 0.202336 1.896067 1.300629 14 1 0 -0.458503 2.099902 2.131411 15 1 0 1.047629 2.567628 1.394563 16 6 0 0.705335 0.421234 1.326712 17 1 0 0.276523 -0.122042 2.156942 18 1 0 1.780463 0.409221 1.461266 19 6 0 -1.941569 -0.950031 1.224441 20 8 0 -1.804396 -2.054228 1.648494 21 8 0 -2.506586 0.065477 1.989758 22 6 0 -2.688264 1.230733 1.252610 23 8 0 -3.243786 2.181067 1.706872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.782235 2.662421 0.000000 4 C 1.484244 2.774541 1.941248 0.000000 5 H 1.072445 2.438855 3.553279 2.215609 0.000000 6 H 2.214271 3.568182 2.437255 1.072889 2.530275 7 C 2.667558 1.471980 2.388902 3.021597 2.903185 8 H 3.408333 2.214955 3.395069 3.923344 3.342222 9 C 3.014522 2.389117 1.472087 2.674849 3.427110 10 H 3.909805 3.394778 2.215613 3.418366 4.165164 11 H 3.620242 3.735990 1.075454 2.439657 4.354856 12 H 2.438895 1.075540 3.736283 3.614581 2.631859 13 C 3.168963 2.550470 1.532065 2.762211 4.131090 14 H 3.483999 3.313864 2.162318 2.912790 4.534117 15 H 4.177102 3.244235 2.123969 3.740675 5.080437 16 C 2.763783 1.532843 2.547499 3.138583 3.616025 17 H 2.895364 2.163027 3.291261 3.416782 3.792144 18 H 3.741124 2.125372 3.262377 4.159916 4.481524 19 C 1.494338 2.722156 3.701895 2.379174 2.171058 20 O 2.440393 3.267270 4.772856 3.549694 2.799664 21 O 2.331603 3.538833 3.572582 2.333998 3.201720 22 C 2.377407 3.663070 2.727891 1.495639 3.254304 23 O 3.548297 4.721812 3.254099 2.440657 4.388315 6 7 8 9 10 6 H 0.000000 7 C 3.463925 0.000000 8 H 4.216191 1.072094 0.000000 9 C 2.930502 1.329804 2.110773 0.000000 10 H 3.373285 2.110577 2.485743 1.072109 0.000000 11 H 2.617847 3.336835 4.263305 2.177341 2.494606 12 H 4.375082 2.177383 2.493798 3.337038 4.262760 13 C 3.611041 2.885599 3.920029 2.501936 3.392776 14 H 3.791124 3.857172 4.914807 3.425942 4.276829 15 H 4.478190 3.304507 4.224928 2.816597 3.504807 16 C 4.114772 2.507856 3.398867 2.892531 3.929803 17 H 4.475576 3.427558 4.283554 3.851022 4.910856 18 H 5.084824 2.842749 3.530118 3.340363 4.269560 19 C 3.240331 3.884190 4.654200 4.268366 5.244125 20 O 4.369081 4.588435 5.216853 5.204632 6.203206 21 O 3.192089 4.554178 5.483231 4.566234 5.500671 22 C 2.171038 4.257118 5.238259 3.889304 4.671573 23 O 2.806246 5.186916 6.195616 4.587627 5.236532 11 12 13 14 15 11 H 0.000000 12 H 4.808417 0.000000 13 C 2.203455 3.515227 0.000000 14 H 2.511583 4.206142 1.080951 0.000000 15 H 2.532244 4.154226 1.083669 1.740731 0.000000 16 C 3.512729 2.203383 1.558467 2.195447 2.174575 17 H 4.180733 2.521858 2.193523 2.340503 2.900027 18 H 4.175465 2.520969 2.174166 2.884522 2.280398 19 C 4.475160 2.945683 3.564043 3.510580 4.619326 20 O 5.607508 3.098319 4.444413 4.393340 5.436918 21 O 4.084143 4.032726 3.341290 2.890259 4.387193 22 C 2.971146 4.431521 2.966571 2.549428 3.970433 23 O 3.110454 5.552813 3.481669 2.818621 4.320094 16 17 18 19 20 16 C 0.000000 17 H 1.080884 0.000000 18 H 1.083582 1.740126 0.000000 19 C 2.982772 2.544613 3.969530 0.000000 20 O 3.539803 2.884802 4.353716 1.190751 0.000000 21 O 3.298883 2.794425 4.333157 1.391478 2.258912 22 C 3.489598 3.381979 4.548399 2.305228 3.424750 23 O 4.340172 4.230775 5.333183 3.425242 4.473586 21 22 23 21 O 0.000000 22 C 1.390761 0.000000 23 O 2.258142 1.190837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290878 -0.756238 -1.005279 2 6 0 1.211605 -1.349011 0.071566 3 6 0 1.283887 1.311122 -0.011818 4 6 0 -0.263850 0.727587 -1.027909 5 1 0 -0.186778 -1.296429 -1.925875 6 1 0 -0.166422 1.233396 -1.969055 7 6 0 2.350184 -0.735015 -0.630838 8 1 0 3.062520 -1.349471 -1.145043 9 6 0 2.384360 0.593582 -0.675999 10 1 0 3.124075 1.133953 -1.232989 11 1 0 1.277693 2.381881 -0.112004 12 1 0 1.149731 -2.422363 0.042042 13 6 0 1.025566 0.811940 1.413423 14 1 0 0.122212 1.252764 1.811016 15 1 0 1.846433 1.157861 2.030557 16 6 0 0.962372 -0.744608 1.457996 17 1 0 0.016355 -1.084932 1.854913 18 1 0 1.736123 -1.118180 2.118224 19 6 0 -1.488860 -1.134674 -0.196162 20 8 0 -1.941039 -2.206727 0.057063 21 8 0 -2.035850 0.034380 0.323768 22 6 0 -1.433332 1.169860 -0.207150 23 8 0 -1.826644 2.265378 0.044324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341708 0.8866417 0.6712540 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.7212744737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651204466 A.U. after 12 cycles Convg = 0.5936D-08 -V/T = 2.0027 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 0.062855954 0.002298787 0.003041859 2 6 -0.062694738 -0.002255960 -0.002972291 3 6 -0.049972658 -0.038229961 -0.001676430 4 6 0.050030745 0.038285244 0.001667416 5 1 -0.000046547 -0.000017579 -0.000061704 6 1 -0.000038401 -0.000027423 -0.000053350 7 6 0.000084792 0.000470399 0.000061720 8 1 -0.000096691 -0.000009367 -0.000081040 9 6 -0.000139725 -0.000558301 -0.000076450 10 1 0.000173399 0.000062390 0.000058045 11 1 -0.000002428 0.000013199 0.000017897 12 1 -0.000007360 -0.000005549 -0.000018144 13 6 -0.000021733 0.000071549 -0.000063710 14 1 -0.000038385 -0.000015415 -0.000002427 15 1 -0.000005461 -0.000034054 0.000028487 16 6 0.000029324 -0.000038357 0.000052508 17 1 0.000030058 -0.000021846 0.000017010 18 1 0.000003058 0.000024217 -0.000032916 19 6 -0.000186165 0.000438945 0.000174675 20 8 -0.000035063 -0.000213471 0.000068612 21 8 0.000201528 -0.000085575 -0.000292921 22 6 0.000032994 -0.000313899 0.000076122 23 8 -0.000156498 0.000162028 0.000067030 ------------------------------------------------------------------- Cartesian Forces: Max 0.062855954 RMS 0.015153536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061406009 RMS 0.006945053 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 6 8 9 11 10 12 13 14 DE= -5.89D-05 DEPred=-6.13D-05 R= 9.60D-01 SS= 1.41D+00 RLast= 8.26D-02 DXNew= 4.2426D-01 2.4768D-01 Trust test= 9.60D-01 RLast= 8.26D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00380 0.00486 0.00588 0.00755 Eigenvalues --- 0.01747 0.01867 0.01948 0.02635 0.03058 Eigenvalues --- 0.03535 0.03641 0.03798 0.03865 0.04785 Eigenvalues --- 0.04962 0.05154 0.05373 0.05491 0.05722 Eigenvalues --- 0.06179 0.06882 0.07622 0.07967 0.08264 Eigenvalues --- 0.08376 0.08966 0.09613 0.09888 0.11594 Eigenvalues --- 0.11726 0.14304 0.14922 0.15934 0.18889 Eigenvalues --- 0.19346 0.20056 0.22811 0.24886 0.25484 Eigenvalues --- 0.26196 0.26477 0.27378 0.27714 0.28080 Eigenvalues --- 0.28354 0.29419 0.31362 0.31462 0.31578 Eigenvalues --- 0.31580 0.31601 0.31894 0.34519 0.37198 Eigenvalues --- 0.37223 0.37232 0.37273 0.51770 0.90989 Eigenvalues --- 0.973801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.45487159D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62549 0.14669 0.22781 Iteration 1 RMS(Cart)= 0.00289667 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06131 0.00000 0.00000 0.00000 3.66842 R2 2.80482 0.00477 -0.00026 0.00079 0.00052 2.80534 R3 2.02663 0.00007 0.00017 -0.00007 0.00010 2.02673 R4 2.82389 -0.00003 0.00016 0.00003 0.00019 2.82408 R5 2.78164 -0.00116 -0.00008 0.00052 0.00044 2.78208 R6 2.03248 0.00000 0.00009 -0.00012 -0.00003 2.03244 R7 2.89665 -0.00087 0.00006 -0.00005 0.00001 2.89667 R8 3.66843 -0.06141 0.00000 0.00000 0.00000 3.66843 R9 2.78184 -0.00106 -0.00001 0.00031 0.00029 2.78213 R10 2.03231 0.00001 0.00009 -0.00011 -0.00002 2.03229 R11 2.89518 -0.00094 -0.00005 0.00019 0.00014 2.89532 R12 2.02747 0.00005 0.00018 -0.00011 0.00008 2.02755 R13 2.82635 0.00002 0.00002 0.00024 0.00026 2.82661 R14 2.02596 0.00002 0.00013 -0.00014 -0.00001 2.02596 R15 2.51297 -0.00295 -0.00090 0.00044 -0.00046 2.51250 R16 2.02599 0.00001 0.00012 -0.00015 -0.00003 2.02597 R17 2.04270 0.00002 0.00000 0.00002 0.00002 2.04272 R18 2.04784 -0.00002 0.00007 -0.00013 -0.00006 2.04778 R19 2.94508 -0.00246 -0.00036 0.00087 0.00051 2.94559 R20 2.04257 0.00001 0.00004 -0.00003 0.00002 2.04259 R21 2.04767 0.00000 0.00003 -0.00006 -0.00003 2.04765 R22 2.25019 0.00022 0.00019 0.00001 0.00019 2.25039 R23 2.62951 -0.00014 -0.00066 -0.00028 -0.00093 2.62858 R24 2.62816 0.00005 -0.00039 -0.00015 -0.00053 2.62762 R25 2.25036 0.00023 0.00021 -0.00002 0.00018 2.25054 A1 1.87511 0.00316 -0.00025 0.00085 0.00060 1.87570 A2 1.82063 -0.00113 -0.00005 0.00026 0.00020 1.82083 A3 1.81605 -0.00127 -0.00009 0.00109 0.00100 1.81705 A4 2.08140 -0.00066 0.00028 -0.00131 -0.00103 2.08037 A5 1.85046 -0.00068 -0.00013 -0.00018 -0.00031 1.85015 A6 1.99879 0.00072 0.00017 -0.00026 -0.00009 1.99871 A7 1.77890 -0.00130 -0.00019 0.00068 0.00049 1.77939 A8 1.81830 0.00190 -0.00015 0.00034 0.00019 1.81848 A9 1.82915 -0.00114 0.00002 -0.00008 -0.00007 1.82908 A10 2.03496 -0.00083 0.00008 -0.00019 -0.00011 2.03485 A11 1.97458 0.00227 0.00033 -0.00093 -0.00060 1.97397 A12 1.99213 -0.00104 -0.00015 0.00039 0.00024 1.99237 A13 1.78579 -0.00121 0.00022 -0.00028 -0.00006 1.78573 A14 1.81928 0.00186 -0.00007 0.00038 0.00031 1.81959 A15 1.82818 -0.00116 -0.00007 0.00012 0.00005 1.82823 A16 2.03485 -0.00087 0.00009 -0.00003 0.00007 2.03492 A17 1.96812 0.00223 -0.00003 -0.00024 -0.00027 1.96785 A18 1.99335 -0.00100 -0.00013 0.00010 -0.00003 1.99332 A19 1.88289 0.00305 0.00006 -0.00052 -0.00046 1.88243 A20 2.07869 -0.00054 0.00038 -0.00133 -0.00095 2.07774 A21 1.84733 -0.00078 -0.00021 -0.00002 -0.00022 1.84710 A22 1.81835 -0.00124 -0.00023 0.00103 0.00080 1.81915 A23 1.82069 -0.00104 -0.00051 0.00202 0.00151 1.82220 A24 1.99652 0.00070 0.00036 -0.00068 -0.00032 1.99620 A25 2.09872 0.00079 0.00010 -0.00023 -0.00013 2.09859 A26 2.04073 -0.00147 -0.00005 0.00003 -0.00002 2.04071 A27 2.14034 0.00059 -0.00016 -0.00002 -0.00017 2.14017 A28 2.04031 -0.00127 0.00007 0.00032 0.00041 2.04072 A29 2.09961 0.00067 0.00006 -0.00022 -0.00013 2.09949 A30 2.13998 0.00051 -0.00020 0.00034 0.00017 2.14015 A31 1.92859 0.00051 0.00017 -0.00021 -0.00004 1.92854 A32 1.87345 0.00044 0.00010 -0.00025 -0.00015 1.87330 A33 1.93785 -0.00148 -0.00020 0.00054 0.00034 1.93819 A34 1.86857 -0.00023 0.00009 0.00000 0.00009 1.86866 A35 1.94218 -0.00050 0.00001 0.00003 0.00005 1.94223 A36 1.91054 0.00137 -0.00017 -0.00014 -0.00031 1.91023 A37 1.94052 -0.00135 0.00000 -0.00021 -0.00021 1.94031 A38 1.92869 0.00049 0.00010 -0.00025 -0.00015 1.92854 A39 1.87450 0.00036 0.00015 -0.00018 -0.00003 1.87448 A40 1.93956 -0.00056 -0.00007 0.00034 0.00027 1.93983 A41 1.91007 0.00138 -0.00026 0.00023 -0.00003 1.91004 A42 1.86782 -0.00022 0.00008 0.00007 0.00015 1.86797 A43 2.27520 -0.00020 0.00018 -0.00017 0.00001 2.27521 A44 1.88041 0.00037 -0.00013 0.00002 -0.00010 1.88031 A45 2.12665 -0.00016 -0.00002 0.00013 0.00011 2.12675 A46 1.95303 0.00059 -0.00014 0.00036 0.00023 1.95326 A47 1.88264 0.00038 0.00000 -0.00041 -0.00040 1.88224 A48 2.27337 -0.00021 -0.00005 0.00022 0.00018 2.27354 A49 2.12632 -0.00015 0.00009 0.00014 0.00024 2.12657 D1 -1.00519 -0.00072 -0.00089 0.00343 0.00254 -1.00266 D2 -3.12904 -0.00001 -0.00083 0.00321 0.00237 -3.12666 D3 1.05619 0.00081 -0.00060 0.00265 0.00205 1.05824 D4 1.22013 -0.00040 -0.00073 0.00250 0.00177 1.22190 D5 -0.90371 0.00031 -0.00068 0.00228 0.00160 -0.90211 D6 -3.00167 0.00113 -0.00045 0.00172 0.00128 -3.00039 D7 -2.96239 -0.00066 -0.00061 0.00281 0.00220 -2.96018 D8 1.19696 0.00005 -0.00055 0.00259 0.00204 1.19900 D9 -0.90100 0.00088 -0.00032 0.00203 0.00171 -0.89929 D10 0.02637 0.00017 0.00094 -0.00369 -0.00275 0.02362 D11 2.09127 0.00062 0.00094 -0.00364 -0.00270 2.08858 D12 -1.91449 0.00040 0.00158 -0.00575 -0.00417 -1.91866 D13 -2.03707 -0.00043 0.00104 -0.00385 -0.00282 -2.03989 D14 0.02783 0.00002 0.00103 -0.00380 -0.00276 0.02507 D15 2.30525 -0.00020 0.00168 -0.00591 -0.00424 2.30102 D16 1.96005 -0.00022 0.00067 -0.00217 -0.00150 1.95855 D17 -2.25823 0.00023 0.00067 -0.00212 -0.00144 -2.25968 D18 0.01919 0.00001 0.00131 -0.00423 -0.00292 0.01627 D19 -1.21686 0.00183 -0.00431 0.00411 -0.00020 -1.21706 D20 1.87817 0.00227 -0.00349 0.00370 0.00021 1.87838 D21 3.09138 -0.00088 -0.00394 0.00278 -0.00117 3.09021 D22 -0.09678 -0.00044 -0.00312 0.00237 -0.00075 -0.09753 D23 0.75926 0.00005 -0.00436 0.00496 0.00060 0.75986 D24 -2.42890 0.00049 -0.00353 0.00455 0.00101 -2.42788 D25 -1.95798 -0.00109 0.00177 0.00201 0.00378 -1.95420 D26 1.09758 -0.00229 0.00052 -0.00074 -0.00022 1.09736 D27 0.00881 0.00001 0.00151 0.00276 0.00427 0.01308 D28 3.06437 -0.00119 0.00026 0.00001 0.00027 3.06463 D29 2.37091 0.00003 0.00173 0.00210 0.00383 2.37474 D30 -0.85672 -0.00116 0.00048 -0.00065 -0.00017 -0.85689 D31 -1.13349 0.00237 -0.00063 0.00242 0.00179 -1.13170 D32 1.02889 0.00104 -0.00065 0.00253 0.00188 1.03077 D33 3.06050 0.00125 -0.00040 0.00237 0.00197 3.06246 D34 0.78985 0.00121 -0.00070 0.00276 0.00207 0.79192 D35 2.95223 -0.00012 -0.00072 0.00287 0.00216 2.95439 D36 -1.29935 0.00009 -0.00047 0.00271 0.00224 -1.29711 D37 -3.11156 0.00129 -0.00039 0.00188 0.00149 -3.11006 D38 -0.94918 -0.00004 -0.00040 0.00199 0.00158 -0.94760 D39 1.08243 0.00016 -0.00016 0.00183 0.00167 1.08410 D40 0.96123 0.00084 -0.00088 0.00275 0.00187 0.96310 D41 -1.26390 0.00051 -0.00124 0.00402 0.00278 -1.26112 D42 2.92012 0.00073 -0.00132 0.00343 0.00211 2.92223 D43 3.08833 0.00012 -0.00072 0.00276 0.00204 3.09037 D44 0.86319 -0.00022 -0.00107 0.00402 0.00296 0.86615 D45 -1.23597 0.00001 -0.00115 0.00344 0.00229 -1.23369 D46 -1.09551 -0.00068 -0.00092 0.00309 0.00217 -1.09333 D47 2.96254 -0.00101 -0.00127 0.00436 0.00309 2.96563 D48 0.86338 -0.00079 -0.00136 0.00377 0.00242 0.86579 D49 -1.09437 0.00225 0.00037 -0.00003 0.00034 -1.09403 D50 1.96252 0.00118 0.00086 0.00556 0.00641 1.96893 D51 -3.06666 0.00117 0.00027 -0.00030 -0.00003 -3.06669 D52 -0.00977 0.00009 0.00076 0.00528 0.00605 -0.00372 D53 0.85997 0.00116 0.00039 -0.00014 0.00025 0.86022 D54 -2.36633 0.00009 0.00089 0.00544 0.00633 -2.36001 D55 -1.06316 -0.00095 -0.00032 0.00173 0.00141 -1.06175 D56 -3.09499 -0.00119 -0.00057 0.00198 0.00141 -3.09359 D57 1.10062 -0.00228 -0.00032 0.00200 0.00169 1.10231 D58 -2.99121 0.00012 -0.00053 0.00210 0.00158 -2.98964 D59 1.26013 -0.00012 -0.00078 0.00236 0.00157 1.26171 D60 -0.82744 -0.00120 -0.00053 0.00238 0.00185 -0.82559 D61 0.91609 0.00010 -0.00051 0.00231 0.00180 0.91789 D62 -1.11574 -0.00014 -0.00076 0.00256 0.00180 -1.11395 D63 3.07987 -0.00122 -0.00051 0.00258 0.00208 3.08195 D64 0.06477 0.00042 0.00091 0.00470 0.00561 0.07039 D65 -3.12157 0.00084 0.00241 0.00365 0.00606 -3.11551 D66 -1.91955 -0.00223 0.00114 0.00444 0.00558 -1.91397 D67 1.17729 -0.00180 0.00264 0.00339 0.00603 1.18332 D68 2.38851 -0.00044 0.00155 0.00231 0.00386 2.39237 D69 -0.79784 -0.00002 0.00305 0.00126 0.00431 -0.79353 D70 0.00611 0.00003 -0.00032 -0.00071 -0.00103 0.00508 D71 -3.04866 0.00113 -0.00084 -0.00640 -0.00724 -3.05590 D72 3.05944 -0.00119 -0.00159 -0.00354 -0.00513 3.05431 D73 0.00468 -0.00009 -0.00211 -0.00923 -0.01134 -0.00667 D74 0.02547 0.00001 0.00075 -0.00337 -0.00262 0.02284 D75 -2.13072 0.00075 0.00067 -0.00314 -0.00247 -2.13319 D76 2.09338 0.00050 0.00077 -0.00357 -0.00280 2.09058 D77 2.18148 -0.00076 0.00084 -0.00324 -0.00240 2.17909 D78 0.02530 -0.00002 0.00076 -0.00300 -0.00224 0.02305 D79 -2.03379 -0.00027 0.00086 -0.00344 -0.00258 -2.03637 D80 -2.03981 -0.00049 0.00085 -0.00330 -0.00245 -2.04226 D81 2.08719 0.00025 0.00077 -0.00307 -0.00230 2.08490 D82 0.02810 0.00000 0.00087 -0.00350 -0.00263 0.02547 D83 0.14517 0.00085 0.00390 0.00070 0.00460 0.14977 D84 -3.03819 0.00124 0.00465 0.00033 0.00497 -3.03322 D85 -0.13283 -0.00082 -0.00306 -0.00343 -0.00648 -0.13931 D86 3.04896 -0.00120 -0.00440 -0.00249 -0.00689 3.04207 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.018773 0.001800 NO RMS Displacement 0.002897 0.001200 NO Predicted change in Energy=-4.431550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536643 -0.359976 -0.085888 2 6 0 0.401357 -0.291795 0.003222 3 6 0 -0.490437 2.217113 -0.026693 4 6 0 -2.032629 1.039217 -0.078147 5 1 0 -1.741521 -0.982978 -0.934502 6 1 0 -2.606938 1.392938 -0.912551 7 6 0 0.732599 0.519377 -1.179864 8 1 0 1.238126 0.075456 -2.014583 9 6 0 0.284530 1.771053 -1.196287 10 1 0 0.405776 2.417265 -2.043103 11 1 0 -0.910619 3.205836 -0.076206 12 1 0 0.702900 -1.323896 -0.020985 13 6 0 0.202521 1.894718 1.301206 14 1 0 -0.458800 2.096662 2.132077 15 1 0 1.047027 2.567066 1.396215 16 6 0 0.707677 0.420307 1.325610 17 1 0 0.281331 -0.124207 2.156309 18 1 0 1.783101 0.409745 1.457779 19 6 0 -1.941241 -0.947860 1.227137 20 8 0 -1.804917 -2.051710 1.652650 21 8 0 -2.505244 0.068809 1.990763 22 6 0 -2.691901 1.231104 1.250721 23 8 0 -3.253720 2.179543 1.701437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.781985 2.662858 0.000000 4 C 1.484521 2.775338 1.941248 0.000000 5 H 1.072498 2.439055 3.553859 2.215256 0.000000 6 H 2.213958 3.567464 2.437947 1.072931 2.528716 7 C 2.668240 1.472213 2.389128 3.021672 2.904917 8 H 3.407169 2.215082 3.395046 3.921283 3.341430 9 C 3.015118 2.389102 1.472241 2.674892 3.429009 10 H 3.913661 3.395065 2.215665 3.421387 4.171515 11 H 3.620360 3.736443 1.075442 2.439907 4.355827 12 H 2.439038 1.075522 3.736688 3.615341 2.631717 13 C 3.167391 2.550516 1.532137 2.762317 4.130233 14 H 3.480831 3.313098 2.162359 2.912081 4.531387 15 H 4.176069 3.245058 2.123895 3.740635 5.080458 16 C 2.763718 1.532850 2.548080 3.140519 3.616059 17 H 2.896215 2.162932 3.292857 3.420637 3.792431 18 H 3.741133 2.125350 3.261781 4.161142 4.481702 19 C 1.494438 2.723262 3.700538 2.379200 2.171130 20 O 2.440584 3.268877 4.771886 3.549836 2.799921 21 O 2.331207 3.539588 3.569984 2.333547 3.201048 22 C 2.377537 3.666568 2.729550 1.495777 3.252780 23 O 3.548527 4.727688 3.259383 2.440969 4.385939 6 7 8 9 10 6 H 0.000000 7 C 3.462236 0.000000 8 H 4.211265 1.072091 0.000000 9 C 2.929857 1.329560 2.110451 0.000000 10 H 3.376957 2.110444 2.485496 1.072095 0.000000 11 H 2.619841 3.336958 4.263061 2.177513 2.494680 12 H 4.373912 2.177507 2.493809 3.336926 4.263042 13 C 3.611864 2.885871 3.921306 2.501897 3.390983 14 H 3.792029 3.856969 4.915244 3.425867 4.275793 15 H 4.478888 3.305765 4.228260 2.817109 3.501793 16 C 4.116072 2.507555 3.399586 2.891977 3.927749 17 H 4.479032 3.427520 4.283884 3.851223 4.910156 18 H 5.085035 2.841255 3.530728 3.338104 4.264192 19 C 3.240487 3.885339 4.654492 4.268434 5.246621 20 O 4.369107 4.590491 5.218576 5.205357 6.206246 21 O 3.192631 4.554066 5.482304 4.564840 5.501033 22 C 2.170980 4.259284 5.238592 3.890827 4.674598 23 O 2.805354 5.191223 6.197796 4.591610 5.241184 11 12 13 14 15 11 H 0.000000 12 H 4.808842 0.000000 13 C 2.203491 3.515401 0.000000 14 H 2.512154 4.205406 1.080960 0.000000 15 H 2.531487 4.155294 1.083637 1.740772 0.000000 16 C 3.513280 2.203539 1.558738 2.195729 2.174562 17 H 4.182589 2.521425 2.193963 2.341077 2.899480 18 H 4.174609 2.521723 2.174372 2.885566 2.280270 19 C 4.473709 2.947999 3.561103 3.505091 4.616605 20 O 5.606291 3.101598 4.441578 4.387582 5.434375 21 O 4.081191 4.034718 3.337878 2.884457 4.383310 22 C 2.972081 4.435080 2.969952 2.552003 3.973103 23 O 3.115030 5.558388 3.490977 2.829116 4.328944 16 17 18 19 20 16 C 0.000000 17 H 1.080892 0.000000 18 H 1.083567 1.740220 0.000000 19 C 2.983009 2.545897 3.970770 0.000000 20 O 3.539908 2.884678 4.355526 1.190853 0.000000 21 O 3.299825 2.798153 4.334769 1.390985 2.258624 22 C 3.495731 3.390733 4.554465 2.304762 3.424201 23 O 4.350727 4.243909 5.344261 3.424648 4.472686 21 22 23 21 O 0.000000 22 C 1.390479 0.000000 23 O 2.258124 1.190934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289315 -0.754361 -1.005787 2 6 0 1.216825 -1.346822 0.066110 3 6 0 1.280096 1.314274 -0.007219 4 6 0 -0.265974 0.729848 -1.025334 5 1 0 -0.186019 -1.291413 -1.928369 6 1 0 -0.169431 1.236971 -1.965912 7 6 0 2.352877 -0.726078 -0.634943 8 1 0 3.064514 -1.335907 -1.155576 9 6 0 2.382742 0.602561 -0.674400 10 1 0 3.123929 1.147922 -1.224501 11 1 0 1.270756 2.385404 -0.102976 12 1 0 1.158585 -2.420230 0.032178 13 6 0 1.023782 0.808478 1.416129 14 1 0 0.118335 1.243681 1.815177 15 1 0 1.842989 1.155858 2.034591 16 6 0 0.967990 -0.748768 1.455369 17 1 0 0.024540 -1.095209 1.853125 18 1 0 1.745156 -1.120986 2.112320 19 6 0 -1.485658 -1.137037 -0.196056 20 8 0 -1.935840 -2.210612 0.054749 21 8 0 -2.033802 0.029369 0.327277 22 6 0 -1.438254 1.167218 -0.205691 23 8 0 -1.838360 2.260996 0.043083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343187 0.8858679 0.6708469 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6153499718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.651205529 A.U. after 11 cycles Convg = 0.9980D-08 -V/T = 2.0027 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 0.062843009 0.002310350 0.002870790 2 6 -0.062820304 -0.002162727 -0.002967468 3 6 -0.049947553 -0.038367504 -0.001632417 4 6 0.049987565 0.038163442 0.001608092 5 1 -0.000008022 -0.000049079 -0.000029349 6 1 0.000008755 0.000027674 -0.000017503 7 6 -0.000344369 0.000040845 -0.000013729 8 1 0.000221430 0.000084150 0.000053233 9 6 0.000217114 -0.000058909 0.000098440 10 1 -0.000181396 -0.000079609 -0.000116249 11 1 0.000006992 0.000023521 0.000002881 12 1 -0.000012563 -0.000014630 -0.000008259 13 6 -0.000035226 -0.000003946 -0.000016456 14 1 -0.000032111 -0.000060133 0.000023592 15 1 0.000004333 -0.000011156 0.000051528 16 6 -0.000053387 0.000013634 -0.000016351 17 1 0.000018611 0.000012217 0.000027976 18 1 0.000008099 0.000032769 -0.000019656 19 6 0.000066765 0.000118543 0.000059876 20 8 0.000000444 -0.000058929 0.000021975 21 8 -0.000102303 -0.000084410 0.000017406 22 6 0.000156629 0.000120147 -0.000017428 23 8 -0.000002510 0.000003740 0.000019074 ------------------------------------------------------------------- Cartesian Forces: Max 0.062843009 RMS 0.015156370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061543138 RMS 0.006960969 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 6 8 9 11 10 12 13 14 15 DE= -1.06D-06 DEPred=-4.43D-06 R= 2.40D-01 Trust test= 2.40D-01 RLast= 3.12D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00387 0.00533 0.00715 0.01204 Eigenvalues --- 0.01820 0.01907 0.02073 0.02853 0.03064 Eigenvalues --- 0.03540 0.03669 0.03816 0.03867 0.04827 Eigenvalues --- 0.04975 0.05153 0.05369 0.05521 0.05743 Eigenvalues --- 0.06207 0.06889 0.07627 0.08014 0.08300 Eigenvalues --- 0.08584 0.09014 0.09611 0.09857 0.11667 Eigenvalues --- 0.11793 0.14358 0.14955 0.15898 0.19081 Eigenvalues --- 0.19451 0.20003 0.22922 0.24853 0.25468 Eigenvalues --- 0.26215 0.26462 0.27431 0.27767 0.28193 Eigenvalues --- 0.28386 0.29475 0.31387 0.31462 0.31580 Eigenvalues --- 0.31583 0.31600 0.32218 0.35428 0.37198 Eigenvalues --- 0.37226 0.37229 0.37384 0.52552 0.91000 Eigenvalues --- 0.973031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.45929708D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51697 0.39003 0.03091 0.06209 Iteration 1 RMS(Cart)= 0.00244268 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06145 0.00000 0.00000 0.00000 3.66842 R2 2.80534 0.00475 -0.00031 0.00039 0.00007 2.80541 R3 2.02673 0.00005 0.00000 0.00010 0.00010 2.02683 R4 2.82408 -0.00003 -0.00004 0.00016 0.00012 2.82420 R5 2.78208 -0.00127 -0.00023 0.00027 0.00004 2.78212 R6 2.03244 0.00001 0.00004 -0.00003 0.00001 2.03245 R7 2.89667 -0.00087 0.00002 -0.00012 -0.00010 2.89657 R8 3.66843 -0.06154 0.00000 0.00000 0.00000 3.66843 R9 2.78213 -0.00112 -0.00014 0.00016 0.00002 2.78215 R10 2.03229 0.00002 0.00003 -0.00001 0.00003 2.03232 R11 2.89532 -0.00093 -0.00008 0.00018 0.00009 2.89541 R12 2.02755 0.00002 0.00001 0.00003 0.00004 2.02759 R13 2.82661 -0.00005 -0.00012 0.00016 0.00004 2.82665 R14 2.02596 0.00003 0.00004 0.00002 0.00006 2.02602 R15 2.51250 -0.00273 -0.00001 -0.00048 -0.00048 2.51202 R16 2.02597 0.00002 0.00004 0.00000 0.00004 2.02601 R17 2.04272 0.00003 -0.00001 0.00004 0.00004 2.04275 R18 2.04778 0.00000 0.00005 -0.00010 -0.00006 2.04772 R19 2.94559 -0.00257 -0.00033 0.00043 0.00010 2.94569 R20 2.04259 0.00001 0.00000 0.00001 0.00001 2.04260 R21 2.04765 0.00001 0.00002 -0.00002 0.00000 2.04764 R22 2.25039 0.00006 -0.00004 0.00017 0.00013 2.25051 R23 2.62858 0.00016 0.00026 -0.00083 -0.00058 2.62800 R24 2.62762 0.00024 0.00014 -0.00035 -0.00020 2.62742 R25 2.25054 0.00001 -0.00003 0.00013 0.00009 2.25063 A1 1.87570 0.00312 -0.00036 0.00084 0.00048 1.87618 A2 1.82083 -0.00111 -0.00009 -0.00017 -0.00026 1.82057 A3 1.81705 -0.00134 -0.00046 0.00046 0.00000 1.81705 A4 2.08037 -0.00063 0.00054 -0.00066 -0.00013 2.08024 A5 1.85015 -0.00065 0.00011 -0.00026 -0.00015 1.85000 A6 1.99871 0.00072 0.00007 0.00004 0.00011 1.99881 A7 1.77939 -0.00127 -0.00029 0.00074 0.00045 1.77984 A8 1.81848 0.00191 -0.00012 0.00019 0.00007 1.81856 A9 1.82908 -0.00118 0.00002 0.00009 0.00011 1.82919 A10 2.03485 -0.00084 0.00007 -0.00009 -0.00001 2.03483 A11 1.97397 0.00228 0.00039 -0.00097 -0.00058 1.97339 A12 1.99237 -0.00105 -0.00015 0.00026 0.00011 1.99248 A13 1.78573 -0.00123 0.00011 -0.00033 -0.00022 1.78550 A14 1.81959 0.00186 -0.00017 0.00012 -0.00005 1.81954 A15 1.82823 -0.00119 -0.00003 -0.00033 -0.00036 1.82788 A16 2.03492 -0.00091 -0.00001 -0.00006 -0.00007 2.03485 A17 1.96785 0.00231 0.00010 0.00049 0.00058 1.96843 A18 1.99332 -0.00099 -0.00002 -0.00002 -0.00003 1.99329 A19 1.88243 0.00310 0.00025 -0.00072 -0.00048 1.88195 A20 2.07774 -0.00054 0.00053 -0.00051 0.00002 2.07776 A21 1.84710 -0.00072 0.00005 -0.00004 0.00001 1.84711 A22 1.81915 -0.00124 -0.00044 0.00089 0.00045 1.81961 A23 1.82220 -0.00120 -0.00082 0.00062 -0.00020 1.82200 A24 1.99620 0.00072 0.00023 -0.00011 0.00013 1.99633 A25 2.09859 0.00079 0.00009 0.00026 0.00034 2.09893 A26 2.04071 -0.00147 0.00000 0.00007 0.00007 2.04078 A27 2.14017 0.00060 0.00004 0.00002 0.00005 2.14023 A28 2.04072 -0.00135 -0.00018 0.00026 0.00009 2.04080 A29 2.09949 0.00071 0.00007 -0.00023 -0.00015 2.09934 A30 2.14015 0.00055 -0.00015 -0.00005 -0.00019 2.13997 A31 1.92854 0.00055 0.00007 -0.00007 0.00000 1.92854 A32 1.87330 0.00045 0.00008 0.00022 0.00030 1.87360 A33 1.93819 -0.00152 -0.00022 0.00034 0.00013 1.93832 A34 1.86866 -0.00024 -0.00002 0.00005 0.00003 1.86869 A35 1.94223 -0.00053 -0.00001 -0.00024 -0.00025 1.94197 A36 1.91023 0.00139 0.00010 -0.00029 -0.00019 1.91004 A37 1.94031 -0.00129 0.00010 -0.00025 -0.00015 1.94016 A38 1.92854 0.00048 0.00008 0.00008 0.00016 1.92870 A39 1.87448 0.00036 0.00007 -0.00019 -0.00012 1.87436 A40 1.93983 -0.00059 -0.00015 0.00025 0.00010 1.93993 A41 1.91004 0.00135 -0.00005 -0.00009 -0.00014 1.90990 A42 1.86797 -0.00021 -0.00006 0.00020 0.00014 1.86811 A43 2.27521 -0.00021 0.00004 -0.00013 -0.00009 2.27513 A44 1.88031 0.00038 0.00002 0.00010 0.00012 1.88043 A45 2.12675 -0.00015 -0.00006 0.00004 -0.00002 2.12673 A46 1.95326 0.00046 -0.00014 0.00035 0.00021 1.95347 A47 1.88224 0.00042 0.00020 -0.00036 -0.00016 1.88208 A48 2.27354 -0.00022 -0.00010 0.00015 0.00005 2.27359 A49 2.12657 -0.00019 -0.00010 0.00019 0.00009 2.12666 D1 -1.00266 -0.00074 -0.00142 0.00387 0.00245 -1.00021 D2 -3.12666 -0.00004 -0.00132 0.00357 0.00224 -3.12442 D3 1.05824 0.00080 -0.00110 0.00314 0.00204 1.06028 D4 1.22190 -0.00039 -0.00103 0.00345 0.00242 1.22432 D5 -0.90211 0.00031 -0.00094 0.00315 0.00221 -0.89989 D6 -3.00039 0.00115 -0.00072 0.00272 0.00200 -2.99838 D7 -2.96018 -0.00067 -0.00119 0.00362 0.00243 -2.95776 D8 1.19900 0.00003 -0.00110 0.00332 0.00222 1.20121 D9 -0.89929 0.00087 -0.00088 0.00289 0.00201 -0.89727 D10 0.02362 0.00014 0.00152 -0.00430 -0.00278 0.02084 D11 2.08858 0.00063 0.00150 -0.00404 -0.00255 2.08603 D12 -1.91866 0.00050 0.00233 -0.00467 -0.00234 -1.92100 D13 -2.03989 -0.00049 0.00157 -0.00431 -0.00274 -2.04263 D14 0.02507 0.00001 0.00155 -0.00406 -0.00251 0.02256 D15 2.30102 -0.00013 0.00237 -0.00468 -0.00231 2.29871 D16 1.95855 -0.00033 0.00090 -0.00353 -0.00263 1.95591 D17 -2.25968 0.00016 0.00087 -0.00328 -0.00240 -2.26208 D18 0.01627 0.00003 0.00170 -0.00390 -0.00220 0.01407 D19 -1.21706 0.00182 -0.00098 0.00303 0.00205 -1.21501 D20 1.87838 0.00224 -0.00097 0.00326 0.00229 1.88067 D21 3.09021 -0.00084 -0.00043 0.00200 0.00157 3.09178 D22 -0.09753 -0.00042 -0.00042 0.00223 0.00181 -0.09572 D23 0.75986 0.00002 -0.00133 0.00312 0.00179 0.76165 D24 -2.42788 0.00044 -0.00132 0.00335 0.00203 -2.42585 D25 -1.95420 -0.00119 -0.00124 -0.00479 -0.00603 -1.96023 D26 1.09736 -0.00228 0.00031 -0.00059 -0.00028 1.09708 D27 0.01308 -0.00007 -0.00154 -0.00413 -0.00567 0.00741 D28 3.06463 -0.00116 0.00001 0.00007 0.00009 3.06472 D29 2.37474 -0.00004 -0.00126 -0.00492 -0.00617 2.36856 D30 -0.85689 -0.00113 0.00030 -0.00072 -0.00042 -0.85731 D31 -1.13170 0.00235 -0.00105 0.00357 0.00251 -1.12919 D32 1.03077 0.00102 -0.00111 0.00377 0.00266 1.03343 D33 3.06246 0.00123 -0.00109 0.00394 0.00284 3.06531 D34 0.79192 0.00121 -0.00122 0.00406 0.00285 0.79477 D35 2.95439 -0.00013 -0.00127 0.00426 0.00299 2.95738 D36 -1.29711 0.00009 -0.00126 0.00444 0.00318 -1.29393 D37 -3.11006 0.00128 -0.00085 0.00315 0.00230 -3.10776 D38 -0.94760 -0.00005 -0.00090 0.00335 0.00245 -0.94515 D39 1.08410 0.00016 -0.00089 0.00353 0.00264 1.08673 D40 0.96310 0.00089 -0.00110 0.00331 0.00220 0.96531 D41 -1.26112 0.00052 -0.00162 0.00379 0.00218 -1.25895 D42 2.92223 0.00080 -0.00132 0.00324 0.00192 2.92415 D43 3.09037 0.00011 -0.00114 0.00315 0.00201 3.09238 D44 0.86615 -0.00026 -0.00165 0.00363 0.00199 0.86813 D45 -1.23369 0.00002 -0.00135 0.00308 0.00173 -1.23196 D46 -1.09333 -0.00070 -0.00124 0.00303 0.00179 -1.09154 D47 2.96563 -0.00107 -0.00176 0.00352 0.00176 2.96739 D48 0.86579 -0.00078 -0.00146 0.00297 0.00151 0.86730 D49 -1.09403 0.00225 0.00002 -0.00015 -0.00013 -1.09416 D50 1.96893 0.00106 -0.00308 -0.00043 -0.00351 1.96542 D51 -3.06669 0.00120 0.00015 -0.00005 0.00010 -3.06658 D52 -0.00372 0.00001 -0.00295 -0.00033 -0.00328 -0.00700 D53 0.86022 0.00114 0.00008 -0.00051 -0.00043 0.85979 D54 -2.36001 -0.00005 -0.00302 -0.00079 -0.00381 -2.36382 D55 -1.06175 -0.00092 -0.00080 0.00380 0.00300 -1.05875 D56 -3.09359 -0.00119 -0.00087 0.00366 0.00279 -3.09080 D57 1.10231 -0.00228 -0.00092 0.00369 0.00276 1.10507 D58 -2.98964 0.00015 -0.00096 0.00416 0.00320 -2.98643 D59 1.26171 -0.00011 -0.00102 0.00402 0.00299 1.26470 D60 -0.82559 -0.00121 -0.00108 0.00404 0.00297 -0.82262 D61 0.91789 0.00011 -0.00103 0.00374 0.00271 0.92060 D62 -1.11395 -0.00016 -0.00110 0.00360 0.00250 -1.11145 D63 3.08195 -0.00125 -0.00115 0.00362 0.00247 3.08442 D64 0.07039 0.00036 -0.00242 0.00427 0.00185 0.07224 D65 -3.11551 0.00081 -0.00231 0.00377 0.00146 -3.11405 D66 -1.91397 -0.00230 -0.00236 0.00483 0.00247 -1.91150 D67 1.18332 -0.00185 -0.00226 0.00433 0.00208 1.18540 D68 2.39237 -0.00043 -0.00146 0.00345 0.00199 2.39436 D69 -0.79353 0.00002 -0.00135 0.00295 0.00160 -0.79193 D70 0.00508 0.00005 0.00029 -0.00093 -0.00064 0.00444 D71 -3.05590 0.00127 0.00346 -0.00064 0.00283 -3.05307 D72 3.05431 -0.00106 0.00189 0.00339 0.00528 3.05959 D73 -0.00667 0.00016 0.00506 0.00368 0.00874 0.00207 D74 0.02284 0.00000 0.00149 -0.00539 -0.00391 0.01894 D75 -2.13319 0.00074 0.00141 -0.00550 -0.00409 -2.13728 D76 2.09058 0.00050 0.00160 -0.00584 -0.00423 2.08634 D77 2.17909 -0.00076 0.00141 -0.00541 -0.00400 2.17509 D78 0.02305 -0.00003 0.00134 -0.00552 -0.00418 0.01887 D79 -2.03637 -0.00026 0.00153 -0.00586 -0.00433 -2.04069 D80 -2.04226 -0.00051 0.00145 -0.00569 -0.00424 -2.04649 D81 2.08490 0.00023 0.00137 -0.00579 -0.00442 2.08048 D82 0.02547 0.00000 0.00157 -0.00613 -0.00456 0.02091 D83 0.14977 0.00077 -0.00119 0.00055 -0.00064 0.14913 D84 -3.03322 0.00114 -0.00119 0.00076 -0.00043 -3.03365 D85 -0.13931 -0.00073 0.00229 -0.00306 -0.00077 -0.14008 D86 3.04207 -0.00113 0.00219 -0.00262 -0.00042 3.04166 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.010102 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-2.677414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536992 -0.359677 -0.085004 2 6 0 0.401133 -0.292415 0.002035 3 6 0 -0.490126 2.216666 -0.025903 4 6 0 -2.032892 1.039596 -0.079034 5 1 0 -1.742811 -0.983960 -0.932516 6 1 0 -2.606020 1.392747 -0.914520 7 6 0 0.732086 0.519571 -1.180601 8 1 0 1.241636 0.077661 -2.013979 9 6 0 0.284711 1.771239 -1.195839 10 1 0 0.403679 2.417082 -2.043286 11 1 0 -0.909844 3.205637 -0.074675 12 1 0 0.702265 -1.324617 -0.023157 13 6 0 0.201612 1.892549 1.302271 14 1 0 -0.461275 2.091317 2.132684 15 1 0 1.044865 2.566003 1.400193 16 6 0 0.709363 0.418936 1.324323 17 1 0 0.286056 -0.127019 2.155639 18 1 0 1.785144 0.410275 1.453682 19 6 0 -1.940603 -0.945293 1.229409 20 8 0 -1.802754 -2.048153 1.657177 21 8 0 -2.505909 0.071891 1.990824 22 6 0 -2.693763 1.232661 1.248896 23 8 0 -3.257227 2.181093 1.697699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.781540 2.662820 0.000000 4 C 1.484559 2.775843 1.941248 0.000000 5 H 1.072552 2.438877 3.554599 2.215256 0.000000 6 H 2.214025 3.566906 2.438338 1.072953 2.528674 7 C 2.668731 1.472237 2.388988 3.021420 2.906419 8 H 3.410716 2.215336 3.395113 3.923247 3.347167 9 C 3.015520 2.388959 1.472253 2.674666 3.430934 10 H 3.912986 3.394808 2.215601 3.419449 4.172327 11 H 3.620066 3.736431 1.075456 2.439875 4.356885 12 H 2.439100 1.075526 3.736641 3.615758 2.630852 13 C 3.165406 2.550390 1.532187 2.761981 4.129087 14 H 3.476014 3.311434 2.162415 2.909947 4.527153 15 H 4.175093 3.246505 2.124143 3.740403 5.080838 16 C 2.763793 1.532798 2.548276 3.142386 3.615881 17 H 2.897950 2.163009 3.294608 3.425240 3.793067 18 H 3.741252 2.125215 3.260226 4.162050 4.481551 19 C 1.494500 2.723311 3.698334 2.379144 2.171299 20 O 2.440651 3.267909 4.769112 3.549871 2.800466 21 O 2.331118 3.541031 3.568001 2.333347 3.200478 22 C 2.377592 3.668637 2.729357 1.495801 3.252118 23 O 3.548626 4.730446 3.260202 2.441063 4.385094 6 7 8 9 10 6 H 0.000000 7 C 3.460663 0.000000 8 H 4.212211 1.072122 0.000000 9 C 2.928946 1.329304 2.110276 0.000000 10 H 3.373672 2.110124 2.485140 1.072116 0.000000 11 H 2.620863 3.336758 4.263098 2.177491 2.494512 12 H 4.373025 2.177521 2.494129 3.336744 4.262674 13 C 3.612030 2.886368 3.920839 2.502433 3.392450 14 H 3.791224 3.856469 4.914218 3.426078 4.277031 15 H 4.479217 3.308506 4.229319 2.819373 3.505830 16 C 4.117340 2.507048 3.397653 2.891412 3.927698 17 H 4.483265 3.427465 4.282609 3.851725 4.910932 18 H 5.084875 2.839071 3.525721 3.335188 4.261983 19 C 3.241241 3.885517 4.657537 4.267716 5.245165 20 O 4.370201 4.590382 5.221569 5.204322 6.204844 21 O 3.193072 4.554445 5.484759 4.564008 5.499061 22 C 2.171104 4.259976 5.240968 3.890771 4.672843 23 O 2.805218 5.192291 6.200061 4.591935 5.239551 11 12 13 14 15 11 H 0.000000 12 H 4.808820 0.000000 13 C 2.203523 3.515333 0.000000 14 H 2.513037 4.203579 1.080979 0.000000 15 H 2.530860 4.156949 1.083607 1.740783 0.000000 16 C 3.513506 2.203572 1.558791 2.195609 2.174446 17 H 4.184623 2.520837 2.194088 2.340949 2.898078 18 H 4.172875 2.522604 2.174313 2.886754 2.279921 19 C 4.471389 2.949162 3.556366 3.496472 4.612091 20 O 5.603473 3.101958 4.435377 4.377315 5.428205 21 O 4.078489 4.037169 3.334602 2.877279 4.379205 22 C 2.971000 4.437431 2.970101 2.549975 3.972157 23 O 3.114676 5.561378 3.493307 2.831010 4.329510 16 17 18 19 20 16 C 0.000000 17 H 1.080899 0.000000 18 H 1.083566 1.740314 0.000000 19 C 2.982021 2.546661 3.971027 0.000000 20 O 3.536672 2.881380 4.354112 1.190919 0.000000 21 O 3.301914 2.803891 4.337761 1.390679 2.258393 22 C 3.499871 3.398563 4.558384 2.304585 3.424081 23 O 4.356425 4.253463 5.349846 3.424483 4.472545 21 22 23 21 O 0.000000 22 C 1.390371 0.000000 23 O 2.258126 1.190983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287623 -0.752716 -1.007291 2 6 0 1.220953 -1.344706 0.061437 3 6 0 1.276012 1.316773 -0.002689 4 6 0 -0.267506 0.731610 -1.024248 5 1 0 -0.184333 -1.287827 -1.931063 6 1 0 -0.170911 1.240599 -1.963838 7 6 0 2.355114 -0.717927 -0.637352 8 1 0 3.071663 -1.323740 -1.155997 9 6 0 2.381084 0.610676 -0.671845 10 1 0 3.119222 1.160066 -1.222078 11 1 0 1.263658 2.388220 -0.094641 12 1 0 1.165972 -2.418156 0.023525 13 6 0 1.019273 0.805183 1.418563 14 1 0 0.110568 1.234233 1.816917 15 1 0 1.835151 1.154762 2.040127 16 6 0 0.971495 -0.752494 1.453029 17 1 0 0.030624 -1.105095 1.851496 18 1 0 1.751957 -1.122652 2.107229 19 6 0 -1.482290 -1.139196 -0.196775 20 8 0 -1.929130 -2.214274 0.053877 21 8 0 -2.033576 0.025087 0.327170 22 6 0 -1.441600 1.165015 -0.205052 23 8 0 -1.845175 2.257472 0.044159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343713 0.8859221 0.6708830 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6331224933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.651208025 A.U. after 10 cycles Convg = 0.4833D-08 -V/T = 2.0027 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 0.062927899 0.002263806 0.002767214 2 6 -0.062833737 -0.002141739 -0.002903506 3 6 -0.050073176 -0.038342734 -0.001691887 4 6 0.049953439 0.038110694 0.001664843 5 1 -0.000016976 -0.000040880 0.000004765 6 1 0.000034658 0.000031368 0.000007230 7 6 0.000205886 -0.000080193 0.000142849 8 1 -0.000090561 -0.000024074 -0.000046720 9 6 -0.000180314 0.000098000 -0.000041479 10 1 0.000028325 0.000014072 -0.000001679 11 1 0.000001459 0.000013290 0.000009088 12 1 -0.000003891 -0.000007050 -0.000000592 13 6 -0.000007977 -0.000037636 -0.000024581 14 1 -0.000003361 -0.000031510 0.000002858 15 1 0.000003987 0.000014572 0.000043345 16 6 -0.000082060 0.000044076 -0.000005854 17 1 0.000015779 -0.000000986 0.000023376 18 1 0.000009941 0.000010796 -0.000010719 19 6 0.000097435 -0.000094786 -0.000005528 20 8 0.000009769 0.000021515 -0.000018688 21 8 -0.000177311 -0.000016204 0.000173975 22 6 0.000154516 0.000284878 -0.000074509 23 8 0.000026271 -0.000089275 -0.000013801 ------------------------------------------------------------------- Cartesian Forces: Max 0.062927899 RMS 0.015163380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061555064 RMS 0.006961819 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 6 8 9 11 10 12 13 14 15 16 DE= -2.50D-06 DEPred=-2.68D-06 R= 9.32D-01 SS= 1.41D+00 RLast= 2.72D-02 DXNew= 4.2426D-01 8.1632D-02 Trust test= 9.32D-01 RLast= 2.72D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00468 0.00589 0.00766 0.01576 Eigenvalues --- 0.01803 0.01951 0.02128 0.02896 0.03114 Eigenvalues --- 0.03566 0.03725 0.03810 0.03892 0.04964 Eigenvalues --- 0.04984 0.05160 0.05401 0.05533 0.05786 Eigenvalues --- 0.06215 0.06887 0.07628 0.08033 0.08288 Eigenvalues --- 0.08548 0.09120 0.09625 0.09983 0.11649 Eigenvalues --- 0.11868 0.14422 0.14948 0.15903 0.19234 Eigenvalues --- 0.19740 0.20081 0.23797 0.24799 0.26087 Eigenvalues --- 0.26291 0.26471 0.27463 0.27912 0.28234 Eigenvalues --- 0.28677 0.30582 0.31407 0.31461 0.31569 Eigenvalues --- 0.31581 0.31679 0.32289 0.36915 0.37200 Eigenvalues --- 0.37226 0.37257 0.37807 0.52928 0.91003 Eigenvalues --- 0.979671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.45653203D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96031 0.06536 0.02530 -0.02478 -0.02619 Iteration 1 RMS(Cart)= 0.00671438 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06146 0.00000 0.00000 0.00000 3.66842 R2 2.80541 0.00481 0.00005 -0.00007 -0.00003 2.80538 R3 2.02683 0.00002 -0.00002 0.00018 0.00016 2.02699 R4 2.82420 -0.00002 -0.00001 0.00021 0.00020 2.82439 R5 2.78212 -0.00128 0.00003 0.00008 0.00011 2.78224 R6 2.03245 0.00001 -0.00001 0.00001 -0.00001 2.03244 R7 2.89657 -0.00087 0.00001 -0.00033 -0.00033 2.89624 R8 3.66843 -0.06156 0.00000 0.00000 0.00000 3.66843 R9 2.78215 -0.00115 0.00001 -0.00010 -0.00008 2.78207 R10 2.03232 0.00001 -0.00001 0.00006 0.00005 2.03236 R11 2.89541 -0.00091 0.00000 0.00022 0.00022 2.89564 R12 2.02759 -0.00001 -0.00002 -0.00004 -0.00006 2.02753 R13 2.82665 -0.00008 0.00001 -0.00023 -0.00023 2.82643 R14 2.02602 0.00000 -0.00002 0.00004 0.00002 2.02604 R15 2.51202 -0.00248 0.00013 -0.00049 -0.00035 2.51167 R16 2.02601 0.00001 -0.00002 0.00002 0.00000 2.02601 R17 2.04275 0.00000 0.00000 0.00004 0.00004 2.04280 R18 2.04772 0.00002 -0.00001 -0.00010 -0.00011 2.04761 R19 2.94569 -0.00253 0.00006 0.00018 0.00024 2.94593 R20 2.04260 0.00001 -0.00001 0.00006 0.00006 2.04266 R21 2.04764 0.00001 0.00000 0.00000 0.00000 2.04764 R22 2.25051 -0.00003 -0.00002 0.00015 0.00013 2.25064 R23 2.62800 0.00032 0.00006 -0.00061 -0.00055 2.62746 R24 2.62742 0.00030 0.00003 -0.00007 -0.00003 2.62739 R25 2.25063 -0.00009 -0.00003 0.00004 0.00002 2.25065 A1 1.87618 0.00314 0.00003 0.00141 0.00142 1.87760 A2 1.82057 -0.00112 0.00004 -0.00075 -0.00070 1.81987 A3 1.81705 -0.00133 0.00008 -0.00012 -0.00003 1.81702 A4 2.08024 -0.00062 -0.00008 -0.00009 -0.00017 2.08007 A5 1.85000 -0.00065 0.00001 -0.00028 -0.00028 1.84972 A6 1.99881 0.00070 -0.00004 -0.00005 -0.00009 1.99872 A7 1.77984 -0.00127 0.00002 0.00130 0.00131 1.78115 A8 1.81856 0.00190 0.00003 -0.00024 -0.00021 1.81834 A9 1.82919 -0.00119 -0.00003 0.00030 0.00027 1.82946 A10 2.03483 -0.00086 -0.00001 -0.00004 -0.00005 2.03479 A11 1.97339 0.00229 -0.00002 -0.00134 -0.00137 1.97202 A12 1.99248 -0.00103 0.00002 0.00034 0.00037 1.99285 A13 1.78550 -0.00122 0.00000 -0.00067 -0.00068 1.78483 A14 1.81954 0.00187 0.00002 -0.00010 -0.00008 1.81946 A15 1.82788 -0.00119 0.00004 -0.00062 -0.00058 1.82729 A16 2.03485 -0.00092 -0.00001 -0.00018 -0.00019 2.03466 A17 1.96843 0.00230 -0.00005 0.00155 0.00149 1.96992 A18 1.99329 -0.00099 0.00002 -0.00029 -0.00027 1.99302 A19 1.88195 0.00310 0.00001 -0.00141 -0.00142 1.88053 A20 2.07776 -0.00053 -0.00010 0.00053 0.00043 2.07820 A21 1.84711 -0.00070 0.00001 0.00037 0.00038 1.84749 A22 1.81961 -0.00124 0.00004 0.00097 0.00101 1.82062 A23 1.82200 -0.00123 0.00015 -0.00119 -0.00103 1.82096 A24 1.99633 0.00070 -0.00007 0.00035 0.00027 1.99660 A25 2.09893 0.00076 -0.00003 0.00023 0.00020 2.09913 A26 2.04078 -0.00149 0.00001 -0.00017 -0.00016 2.04062 A27 2.14023 0.00063 0.00001 -0.00024 -0.00023 2.13999 A28 2.04080 -0.00138 0.00000 0.00017 0.00016 2.04096 A29 2.09934 0.00071 -0.00001 -0.00026 -0.00027 2.09907 A30 2.13997 0.00058 0.00003 -0.00007 -0.00005 2.13992 A31 1.92854 0.00053 -0.00002 -0.00004 -0.00005 1.92849 A32 1.87360 0.00043 -0.00004 0.00065 0.00061 1.87421 A33 1.93832 -0.00148 0.00003 0.00038 0.00040 1.93871 A34 1.86869 -0.00024 -0.00001 -0.00016 -0.00017 1.86852 A35 1.94197 -0.00053 0.00002 -0.00052 -0.00050 1.94147 A36 1.91004 0.00140 0.00002 -0.00029 -0.00027 1.90977 A37 1.94016 -0.00131 0.00000 -0.00051 -0.00053 1.93963 A38 1.92870 0.00049 -0.00004 0.00049 0.00045 1.92916 A39 1.87436 0.00035 0.00000 -0.00043 -0.00042 1.87394 A40 1.93993 -0.00059 0.00001 0.00036 0.00037 1.94031 A41 1.90990 0.00138 0.00004 -0.00016 -0.00012 1.90978 A42 1.86811 -0.00021 -0.00002 0.00025 0.00023 1.86834 A43 2.27513 -0.00023 -0.00002 -0.00024 -0.00025 2.27488 A44 1.88043 0.00038 0.00001 0.00040 0.00040 1.88083 A45 2.12673 -0.00013 0.00000 -0.00015 -0.00014 2.12659 A46 1.95347 0.00041 0.00002 0.00039 0.00040 1.95387 A47 1.88208 0.00045 0.00000 -0.00028 -0.00029 1.88179 A48 2.27359 -0.00022 0.00001 0.00029 0.00030 2.27390 A49 2.12666 -0.00021 -0.00001 -0.00003 -0.00004 2.12661 D1 -1.00021 -0.00077 0.00011 0.00677 0.00689 -0.99332 D2 -3.12442 -0.00005 0.00011 0.00635 0.00646 -3.11796 D3 1.06028 0.00078 0.00009 0.00594 0.00602 1.06630 D4 1.22432 -0.00041 0.00005 0.00701 0.00707 1.23139 D5 -0.89989 0.00032 0.00005 0.00659 0.00664 -0.89325 D6 -2.99838 0.00114 0.00002 0.00618 0.00620 -2.99218 D7 -2.95776 -0.00071 0.00006 0.00658 0.00665 -2.95111 D8 1.20121 0.00002 0.00006 0.00616 0.00622 1.20744 D9 -0.89727 0.00084 0.00003 0.00575 0.00578 -0.89149 D10 0.02084 0.00012 -0.00012 -0.00803 -0.00815 0.01269 D11 2.08603 0.00063 -0.00013 -0.00753 -0.00766 2.07837 D12 -1.92100 0.00050 -0.00030 -0.00624 -0.00654 -1.92755 D13 -2.04263 -0.00051 -0.00015 -0.00811 -0.00825 -2.05089 D14 0.02256 -0.00001 -0.00015 -0.00762 -0.00777 0.01479 D15 2.29871 -0.00013 -0.00032 -0.00632 -0.00665 2.29206 D16 1.95591 -0.00033 -0.00002 -0.00769 -0.00770 1.94821 D17 -2.26208 0.00017 -0.00003 -0.00719 -0.00722 -2.26930 D18 0.01407 0.00004 -0.00020 -0.00590 -0.00610 0.00797 D19 -1.21501 0.00184 0.00050 0.00764 0.00812 -1.20689 D20 1.88067 0.00226 0.00039 0.00815 0.00852 1.88919 D21 3.09178 -0.00084 0.00043 0.00623 0.00667 3.09845 D22 -0.09572 -0.00043 0.00032 0.00674 0.00707 -0.08866 D23 0.76165 0.00002 0.00058 0.00665 0.00723 0.76888 D24 -2.42585 0.00044 0.00047 0.00716 0.00763 -2.41823 D25 -1.96023 -0.00109 0.00022 0.00157 0.00178 -1.95845 D26 1.09708 -0.00229 0.00000 -0.00065 -0.00065 1.09642 D27 0.00741 0.00002 0.00026 0.00208 0.00233 0.00974 D28 3.06472 -0.00118 0.00004 -0.00014 -0.00010 3.06462 D29 2.36856 0.00006 0.00025 0.00105 0.00130 2.36987 D30 -0.85731 -0.00114 0.00003 -0.00117 -0.00113 -0.85845 D31 -1.12919 0.00237 0.00000 0.00672 0.00673 -1.12246 D32 1.03343 0.00102 -0.00001 0.00716 0.00716 1.04059 D33 3.06531 0.00123 -0.00005 0.00748 0.00744 3.07274 D34 0.79477 0.00123 0.00000 0.00782 0.00781 0.80258 D35 2.95738 -0.00012 -0.00001 0.00826 0.00824 2.96562 D36 -1.29393 0.00009 -0.00005 0.00858 0.00852 -1.28540 D37 -3.10776 0.00130 -0.00003 0.00666 0.00664 -3.10112 D38 -0.94515 -0.00004 -0.00003 0.00711 0.00707 -0.93807 D39 1.08673 0.00016 -0.00008 0.00742 0.00735 1.09408 D40 0.96531 0.00090 0.00010 0.00659 0.00668 0.97198 D41 -1.25895 0.00052 0.00018 0.00618 0.00636 -1.25259 D42 2.92415 0.00082 0.00018 0.00589 0.00606 2.93021 D43 3.09238 0.00012 0.00009 0.00605 0.00614 3.09853 D44 0.86813 -0.00026 0.00018 0.00564 0.00582 0.87395 D45 -1.23196 0.00005 0.00018 0.00535 0.00552 -1.22643 D46 -1.09154 -0.00068 0.00014 0.00540 0.00554 -1.08600 D47 2.96739 -0.00106 0.00023 0.00499 0.00522 2.97261 D48 0.86730 -0.00075 0.00023 0.00470 0.00492 0.87222 D49 -1.09416 0.00225 0.00004 -0.00046 -0.00042 -1.09458 D50 1.96542 0.00112 0.00001 -0.00261 -0.00259 1.96283 D51 -3.06658 0.00119 0.00002 0.00018 0.00020 -3.06639 D52 -0.00700 0.00006 -0.00001 -0.00197 -0.00198 -0.00898 D53 0.85979 0.00115 0.00006 -0.00091 -0.00085 0.85893 D54 -2.36382 0.00002 0.00003 -0.00306 -0.00303 -2.36685 D55 -1.05875 -0.00095 -0.00008 0.00766 0.00758 -1.05117 D56 -3.09080 -0.00119 -0.00004 0.00750 0.00746 -3.08334 D57 1.10507 -0.00231 -0.00005 0.00724 0.00718 1.11225 D58 -2.98643 0.00012 -0.00007 0.00810 0.00804 -2.97840 D59 1.26470 -0.00011 -0.00003 0.00795 0.00792 1.27262 D60 -0.82262 -0.00124 -0.00004 0.00768 0.00764 -0.81498 D61 0.92060 0.00010 -0.00002 0.00702 0.00700 0.92760 D62 -1.11145 -0.00014 0.00002 0.00686 0.00688 -1.10457 D63 3.08442 -0.00126 0.00001 0.00660 0.00660 3.09102 D64 0.07224 0.00036 0.00001 0.00309 0.00310 0.07534 D65 -3.11405 0.00081 -0.00021 0.00254 0.00232 -3.11173 D66 -1.91150 -0.00231 -0.00007 0.00502 0.00496 -1.90653 D67 1.18540 -0.00185 -0.00029 0.00446 0.00418 1.18958 D68 2.39436 -0.00042 -0.00017 0.00442 0.00425 2.39861 D69 -0.79193 0.00004 -0.00039 0.00386 0.00347 -0.78846 D70 0.00444 0.00004 -0.00006 -0.00191 -0.00197 0.00247 D71 -3.05307 0.00120 -0.00003 0.00030 0.00027 -3.05281 D72 3.05959 -0.00119 -0.00029 -0.00416 -0.00445 3.05514 D73 0.00207 -0.00003 -0.00026 -0.00195 -0.00221 -0.00013 D74 0.01894 0.00001 0.00001 -0.01038 -0.01037 0.00857 D75 -2.13728 0.00075 0.00005 -0.01090 -0.01085 -2.14812 D76 2.08634 0.00052 0.00004 -0.01132 -0.01128 2.07506 D77 2.17509 -0.00076 0.00002 -0.01053 -0.01050 2.16458 D78 0.01887 -0.00002 0.00006 -0.01104 -0.01098 0.00789 D79 -2.04069 -0.00025 0.00005 -0.01147 -0.01142 -2.05211 D80 -2.04649 -0.00050 0.00004 -0.01123 -0.01119 -2.05768 D81 2.08048 0.00024 0.00008 -0.01175 -0.01167 2.06881 D82 0.02091 0.00000 0.00006 -0.01217 -0.01211 0.00881 D83 0.14913 0.00077 -0.00034 -0.00500 -0.00534 0.14379 D84 -3.03365 0.00113 -0.00043 -0.00455 -0.00499 -3.03864 D85 -0.14008 -0.00073 0.00021 0.00121 0.00142 -0.13867 D86 3.04166 -0.00114 0.00040 0.00170 0.00211 3.04376 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.027140 0.001800 NO RMS Displacement 0.006714 0.001200 NO Predicted change in Energy=-2.013899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537002 -0.359140 -0.082619 2 6 0 0.401409 -0.293717 -0.000675 3 6 0 -0.489404 2.215377 -0.023312 4 6 0 -2.033255 1.040002 -0.082127 5 1 0 -1.744912 -0.987462 -0.926735 6 1 0 -2.602493 1.391560 -0.920899 7 6 0 0.731751 0.520408 -1.182084 8 1 0 1.237801 0.079345 -2.018053 9 6 0 0.285655 1.772371 -1.193965 10 1 0 0.403970 2.419856 -2.040252 11 1 0 -0.908157 3.204889 -0.069886 12 1 0 0.701347 -1.326195 -0.028474 13 6 0 0.198953 1.886761 1.305649 14 1 0 -0.468239 2.076955 2.134653 15 1 0 1.038414 2.563652 1.411488 16 6 0 0.714182 0.415532 1.321474 17 1 0 0.299052 -0.134544 2.154237 18 1 0 1.790839 0.412100 1.443573 19 6 0 -1.938003 -0.938443 1.235503 20 8 0 -1.793667 -2.037720 1.670479 21 8 0 -2.510382 0.079680 1.989820 22 6 0 -2.699184 1.236860 1.242579 23 8 0 -3.266342 2.185661 1.685943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.780129 2.662632 0.000000 4 C 1.484542 2.777234 1.941248 0.000000 5 H 1.072635 2.438352 3.556775 2.215200 0.000000 6 H 2.214258 3.565164 2.439156 1.072923 2.528878 7 C 2.670144 1.472295 2.388910 3.020785 2.910796 8 H 3.411408 2.215523 3.394828 3.920520 3.350467 9 C 3.016705 2.388737 1.472209 2.673929 3.436756 10 H 3.914399 3.394608 2.215395 3.417356 4.179406 11 H 3.619103 3.736308 1.075481 2.439822 4.360063 12 H 2.438921 1.075522 3.736395 3.616603 2.627888 13 C 3.159889 2.549893 1.532306 2.761463 4.125930 14 H 3.463106 3.306962 2.162504 2.904937 4.515820 15 H 4.172270 3.250313 2.124659 3.739993 5.081791 16 C 2.763951 1.532625 2.548826 3.147773 3.615242 17 H 2.902595 2.163205 3.299320 3.438101 3.794422 18 H 3.741471 2.124747 3.256235 4.164820 4.480923 19 C 1.494604 2.723354 3.691834 2.378963 2.171396 20 O 2.440668 3.263841 4.760133 3.549845 2.801953 21 O 2.331316 3.546832 3.563461 2.332988 3.198598 22 C 2.377821 3.674509 2.728205 1.495681 3.250256 23 O 3.548865 4.737551 3.260955 2.441129 4.382869 6 7 8 9 10 6 H 0.000000 7 C 3.456054 0.000000 8 H 4.203988 1.072132 0.000000 9 C 2.925915 1.329118 2.109986 0.000000 10 H 3.368852 2.109928 2.484705 1.072118 0.000000 11 H 2.623577 3.336574 4.262572 2.177349 2.494052 12 H 4.370123 2.177540 2.494343 3.336508 4.262462 13 C 3.612595 2.887838 3.923385 2.503732 3.394300 14 H 3.789618 3.855328 4.913856 3.426489 4.278803 15 H 4.479959 3.315947 4.239491 2.825094 3.512507 16 C 4.120826 2.505816 3.397004 2.889998 3.926163 17 H 4.494933 3.427422 4.281938 3.853176 4.912199 18 H 5.084431 2.833280 3.521282 3.327540 4.253413 19 C 3.243537 3.885944 4.659104 4.265617 5.243433 20 O 4.373717 4.588994 5.222742 5.200521 6.202348 21 O 3.194026 4.557043 5.487433 4.562841 5.496486 22 C 2.171156 4.261879 5.241318 3.890088 4.669692 23 O 2.804803 5.194555 6.200279 4.591445 5.235510 11 12 13 14 15 11 H 0.000000 12 H 4.808632 0.000000 13 C 2.203464 3.515021 0.000000 14 H 2.515105 4.198629 1.081002 0.000000 15 H 2.528793 4.161492 1.083549 1.740645 0.000000 16 C 3.514027 2.203665 1.558918 2.195383 2.174316 17 H 4.189975 2.519147 2.194492 2.340908 2.894580 18 H 4.168310 2.524993 2.174339 2.890115 2.279550 19 C 4.464507 2.951976 3.543061 3.472938 4.599424 20 O 5.594457 3.101259 4.416467 4.347731 5.409287 21 O 4.071418 4.045393 3.327781 2.860145 4.370187 22 C 2.967065 4.443922 2.970782 2.545323 3.969703 23 O 3.111719 5.569104 3.498891 2.835937 4.330027 16 17 18 19 20 16 C 0.000000 17 H 1.080930 0.000000 18 H 1.083564 1.740486 0.000000 19 C 2.979047 2.548478 3.971338 0.000000 20 O 3.525557 2.869769 4.347619 1.190986 0.000000 21 O 3.310180 2.822383 4.348493 1.390390 2.258106 22 C 3.511676 3.420715 4.569566 2.304645 3.424315 23 O 4.371587 4.279567 5.364639 3.424530 4.472802 21 22 23 21 O 0.000000 22 C 1.390353 0.000000 23 O 2.258091 1.190993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282872 -0.748153 -1.011436 2 6 0 1.232403 -1.338753 0.048546 3 6 0 1.264261 1.323416 0.010374 4 6 0 -0.271718 0.736314 -1.021384 5 1 0 -0.179816 -1.278121 -1.938291 6 1 0 -0.174464 1.250675 -1.957940 7 6 0 2.361309 -0.695369 -0.643757 8 1 0 3.081542 -1.289471 -1.170798 9 6 0 2.376241 0.633510 -0.664111 10 1 0 3.109556 1.194786 -1.208771 11 1 0 1.243330 2.395640 -0.070594 12 1 0 1.186166 -2.412146 -0.000799 13 6 0 1.006733 0.795431 1.425604 14 1 0 0.089453 1.207559 1.822231 15 1 0 1.813459 1.150980 2.055569 16 6 0 0.981045 -0.763135 1.446553 17 1 0 0.047377 -1.132844 1.846536 18 1 0 1.770283 -1.127849 2.093235 19 6 0 -1.472778 -1.145282 -0.198877 20 8 0 -1.908944 -2.224515 0.053038 21 8 0 -2.034820 0.013647 0.324743 22 6 0 -1.450568 1.159251 -0.203768 23 8 0 -1.862639 2.248044 0.047613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343013 0.8862457 0.6710368 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6765505702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651209991 A.U. after 12 cycles Convg = 0.8860D-08 -V/T = 2.0027 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 0.063028041 0.002198587 0.002566750 2 6 -0.062754716 -0.002074747 -0.002775662 3 6 -0.050064910 -0.038176582 -0.001817076 4 6 0.049974937 0.037997279 0.001851105 5 1 -0.000035657 -0.000030632 0.000023685 6 1 0.000076479 0.000044296 0.000009664 7 6 -0.000014686 -0.000394262 0.000057877 8 1 0.000049157 0.000000841 0.000029698 9 6 -0.000273831 0.000322589 -0.000047279 10 1 0.000041895 0.000025283 0.000006722 11 1 -0.000017062 -0.000002428 0.000022574 12 1 0.000009755 0.000002037 0.000023506 13 6 0.000024795 -0.000100853 0.000016217 14 1 0.000046697 0.000011664 -0.000021807 15 1 0.000015572 0.000050370 0.000012091 16 6 -0.000116079 0.000099951 -0.000033320 17 1 0.000000531 -0.000032234 -0.000008275 18 1 0.000012617 -0.000007958 0.000020553 19 6 -0.000014446 -0.000251898 -0.000022007 20 8 0.000006177 0.000076959 -0.000071962 21 8 -0.000125067 0.000082932 0.000311162 22 6 0.000134136 0.000289570 -0.000089851 23 8 -0.000004336 -0.000130764 -0.000064363 ------------------------------------------------------------------- Cartesian Forces: Max 0.063028041 RMS 0.015154666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061510579 RMS 0.006958404 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 6 8 9 11 10 12 13 14 15 16 17 DE= -1.97D-06 DEPred=-2.01D-06 R= 9.76D-01 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.2426D-01 1.8619D-01 Trust test= 9.76D-01 RLast= 6.21D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00581 0.00607 0.00902 0.01663 Eigenvalues --- 0.01805 0.01961 0.02100 0.02919 0.03100 Eigenvalues --- 0.03568 0.03735 0.03804 0.03885 0.04966 Eigenvalues --- 0.04992 0.05185 0.05375 0.05554 0.05790 Eigenvalues --- 0.06224 0.06939 0.07643 0.08026 0.08278 Eigenvalues --- 0.08686 0.09174 0.09638 0.10329 0.11663 Eigenvalues --- 0.11943 0.14480 0.14984 0.15920 0.19230 Eigenvalues --- 0.19633 0.20211 0.23913 0.24756 0.26239 Eigenvalues --- 0.26399 0.26584 0.27482 0.28007 0.28265 Eigenvalues --- 0.28848 0.31331 0.31461 0.31467 0.31566 Eigenvalues --- 0.31581 0.32075 0.32718 0.37113 0.37204 Eigenvalues --- 0.37226 0.37585 0.39888 0.54890 0.90992 Eigenvalues --- 0.979271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.45608364D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92709 0.27340 -0.10186 -0.11050 0.01187 Iteration 1 RMS(Cart)= 0.00565948 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06144 0.00000 0.00000 0.00000 3.66842 R2 2.80538 0.00483 0.00006 -0.00004 0.00001 2.80538 R3 2.02699 0.00001 0.00002 0.00011 0.00013 2.02711 R4 2.82439 0.00003 0.00002 0.00047 0.00049 2.82488 R5 2.78224 -0.00133 0.00003 -0.00005 -0.00001 2.78222 R6 2.03244 0.00000 0.00000 -0.00002 -0.00002 2.03242 R7 2.89624 -0.00087 -0.00001 -0.00024 -0.00024 2.89600 R8 3.66843 -0.06151 0.00000 0.00000 0.00000 3.66843 R9 2.78207 -0.00119 0.00003 -0.00022 -0.00019 2.78188 R10 2.03236 0.00000 0.00000 0.00002 0.00002 2.03238 R11 2.89564 -0.00089 0.00002 0.00016 0.00018 2.89582 R12 2.02753 -0.00003 0.00002 -0.00013 -0.00011 2.02742 R13 2.82643 -0.00009 0.00005 -0.00029 -0.00024 2.82618 R14 2.02604 0.00000 0.00001 -0.00002 0.00000 2.02603 R15 2.51167 -0.00226 -0.00014 0.00060 0.00046 2.51213 R16 2.02601 0.00001 0.00001 0.00001 0.00002 2.02602 R17 2.04280 -0.00004 0.00000 -0.00006 -0.00006 2.04274 R18 2.04761 0.00004 -0.00001 0.00002 0.00001 2.04762 R19 2.94593 -0.00250 0.00004 0.00000 0.00003 2.94596 R20 2.04266 0.00001 0.00000 0.00005 0.00005 2.04271 R21 2.04764 0.00001 0.00000 0.00003 0.00002 2.04766 R22 2.25064 -0.00010 0.00004 -0.00002 0.00001 2.25065 R23 2.62746 0.00041 -0.00015 0.00054 0.00040 2.62786 R24 2.62739 0.00030 -0.00008 0.00034 0.00026 2.62765 R25 2.25065 -0.00013 0.00004 -0.00012 -0.00008 2.25057 A1 1.87760 0.00313 0.00005 0.00092 0.00095 1.87855 A2 1.81987 -0.00115 -0.00001 -0.00018 -0.00019 1.81968 A3 1.81702 -0.00126 0.00004 0.00065 0.00070 1.81772 A4 2.08007 -0.00059 -0.00007 -0.00032 -0.00038 2.07969 A5 1.84972 -0.00069 -0.00004 -0.00038 -0.00042 1.84930 A6 1.99872 0.00068 0.00004 -0.00041 -0.00037 1.99835 A7 1.78115 -0.00128 0.00005 0.00067 0.00071 1.78187 A8 1.81834 0.00191 0.00003 0.00008 0.00012 1.81847 A9 1.82946 -0.00118 0.00002 -0.00046 -0.00044 1.82902 A10 2.03479 -0.00087 -0.00001 0.00014 0.00014 2.03493 A11 1.97202 0.00229 -0.00009 -0.00052 -0.00061 1.97141 A12 1.99285 -0.00102 0.00001 0.00014 0.00016 1.99301 A13 1.78483 -0.00127 -0.00002 -0.00093 -0.00096 1.78387 A14 1.81946 0.00189 0.00002 -0.00010 -0.00007 1.81939 A15 1.82729 -0.00116 -0.00005 0.00027 0.00023 1.82752 A16 2.03466 -0.00091 0.00001 -0.00001 0.00000 2.03467 A17 1.96992 0.00230 0.00002 0.00080 0.00081 1.97073 A18 1.99302 -0.00099 0.00001 -0.00020 -0.00019 1.99282 A19 1.88053 0.00314 -0.00005 -0.00074 -0.00080 1.87973 A20 2.07820 -0.00054 -0.00008 0.00030 0.00023 2.07842 A21 1.84749 -0.00068 -0.00004 0.00050 0.00045 1.84794 A22 1.82062 -0.00124 0.00008 0.00028 0.00036 1.82098 A23 1.82096 -0.00125 0.00012 -0.00078 -0.00065 1.82031 A24 1.99660 0.00069 0.00000 0.00019 0.00019 1.99679 A25 2.09913 0.00073 0.00005 0.00015 0.00019 2.09932 A26 2.04062 -0.00147 0.00002 0.00007 0.00008 2.04070 A27 2.13999 0.00065 0.00002 -0.00002 0.00000 2.13999 A28 2.04096 -0.00142 0.00005 -0.00013 -0.00008 2.04088 A29 2.09907 0.00073 -0.00001 -0.00001 -0.00002 2.09905 A30 2.13992 0.00060 -0.00001 0.00009 0.00009 2.14000 A31 1.92849 0.00051 -0.00001 0.00003 0.00002 1.92852 A32 1.87421 0.00041 0.00002 0.00021 0.00024 1.87444 A33 1.93871 -0.00145 0.00003 0.00028 0.00030 1.93902 A34 1.86852 -0.00025 0.00002 -0.00031 -0.00029 1.86823 A35 1.94147 -0.00054 -0.00002 -0.00027 -0.00028 1.94119 A36 1.90977 0.00143 -0.00005 0.00005 0.00001 1.90978 A37 1.93963 -0.00130 -0.00002 -0.00013 -0.00016 1.93948 A38 1.92916 0.00046 0.00001 -0.00004 -0.00003 1.92913 A39 1.87394 0.00035 -0.00002 -0.00019 -0.00020 1.87374 A40 1.94031 -0.00057 0.00002 0.00039 0.00041 1.94071 A41 1.90978 0.00138 -0.00003 -0.00004 -0.00007 1.90971 A42 1.86834 -0.00022 0.00004 -0.00001 0.00003 1.86837 A43 2.27488 -0.00028 0.00000 -0.00034 -0.00034 2.27454 A44 1.88083 0.00041 -0.00002 0.00034 0.00032 1.88115 A45 2.12659 -0.00011 0.00002 0.00001 0.00003 2.12662 A46 1.95387 0.00035 0.00003 -0.00033 -0.00030 1.95357 A47 1.88179 0.00049 -0.00005 -0.00012 -0.00018 1.88161 A48 2.27390 -0.00026 0.00000 0.00026 0.00027 2.27417 A49 2.12661 -0.00021 0.00005 -0.00013 -0.00007 2.12654 D1 -0.99332 -0.00081 0.00017 0.00607 0.00625 -0.98707 D2 -3.11796 -0.00008 0.00015 0.00559 0.00573 -3.11222 D3 1.06630 0.00073 0.00011 0.00559 0.00570 1.07200 D4 1.23139 -0.00044 0.00011 0.00610 0.00622 1.23760 D5 -0.89325 0.00029 0.00009 0.00562 0.00570 -0.88755 D6 -2.99218 0.00111 0.00005 0.00562 0.00567 -2.98651 D7 -2.95111 -0.00074 0.00017 0.00585 0.00603 -2.94509 D8 1.20744 -0.00001 0.00015 0.00536 0.00552 1.21295 D9 -0.89149 0.00081 0.00011 0.00537 0.00548 -0.88602 D10 0.01269 0.00006 -0.00015 -0.00746 -0.00762 0.00507 D11 2.07837 0.00058 -0.00014 -0.00749 -0.00764 2.07073 D12 -1.92755 0.00044 -0.00025 -0.00649 -0.00674 -1.93428 D13 -2.05089 -0.00055 -0.00013 -0.00775 -0.00788 -2.05876 D14 0.01479 -0.00003 -0.00012 -0.00778 -0.00790 0.00690 D15 2.29206 -0.00017 -0.00023 -0.00677 -0.00700 2.28507 D16 1.94821 -0.00034 -0.00010 -0.00651 -0.00661 1.94160 D17 -2.26930 0.00019 -0.00009 -0.00654 -0.00663 -2.27593 D18 0.00797 0.00005 -0.00020 -0.00553 -0.00573 0.00225 D19 -1.20689 0.00184 -0.00033 0.00550 0.00516 -1.20174 D20 1.88919 0.00223 -0.00025 0.00563 0.00536 1.89455 D21 3.09845 -0.00084 -0.00039 0.00436 0.00397 3.10242 D22 -0.08866 -0.00046 -0.00031 0.00449 0.00418 -0.08448 D23 0.76888 0.00003 -0.00030 0.00548 0.00517 0.77405 D24 -2.41823 0.00042 -0.00022 0.00561 0.00538 -2.41284 D25 -1.95845 -0.00114 -0.00110 -0.00200 -0.00310 -1.96155 D26 1.09642 -0.00226 -0.00011 0.00047 0.00035 1.09678 D27 0.00974 -0.00003 -0.00103 -0.00141 -0.00244 0.00731 D28 3.06462 -0.00115 -0.00004 0.00105 0.00101 3.06563 D29 2.36987 0.00000 -0.00111 -0.00162 -0.00273 2.36714 D30 -0.85845 -0.00111 -0.00013 0.00085 0.00072 -0.85773 D31 -1.12246 0.00237 0.00021 0.00380 0.00402 -1.11844 D32 1.04059 0.00104 0.00023 0.00418 0.00441 1.04500 D33 3.07274 0.00122 0.00027 0.00405 0.00432 3.07706 D34 0.80258 0.00122 0.00024 0.00411 0.00434 0.80692 D35 2.96562 -0.00011 0.00026 0.00449 0.00474 2.97036 D36 -1.28540 0.00008 0.00030 0.00435 0.00464 -1.28076 D37 -3.10112 0.00129 0.00015 0.00391 0.00406 -3.09706 D38 -0.93807 -0.00005 0.00017 0.00429 0.00446 -0.93362 D39 1.09408 0.00014 0.00021 0.00415 0.00436 1.09844 D40 0.97198 0.00090 0.00009 0.00628 0.00636 0.97835 D41 -1.25259 0.00052 0.00016 0.00617 0.00633 -1.24625 D42 2.93021 0.00085 0.00008 0.00619 0.00625 2.93646 D43 3.09853 0.00012 0.00010 0.00583 0.00592 3.10445 D44 0.87395 -0.00026 0.00017 0.00572 0.00589 0.87985 D45 -1.22643 0.00007 0.00008 0.00573 0.00581 -1.22062 D46 -1.08600 -0.00066 0.00010 0.00568 0.00577 -1.08023 D47 2.97261 -0.00105 0.00017 0.00557 0.00574 2.97836 D48 0.87222 -0.00072 0.00008 0.00558 0.00566 0.87789 D49 -1.09458 0.00224 -0.00007 0.00033 0.00027 -1.09431 D50 1.96283 0.00113 0.00041 -0.00027 0.00014 1.96297 D51 -3.06639 0.00119 -0.00008 0.00105 0.00096 -3.06542 D52 -0.00898 0.00008 0.00039 0.00045 0.00083 -0.00815 D53 0.85893 0.00114 -0.00013 0.00047 0.00034 0.85927 D54 -2.36685 0.00003 0.00035 -0.00013 0.00021 -2.36663 D55 -1.05117 -0.00101 0.00024 0.00389 0.00413 -1.04704 D56 -3.08334 -0.00121 0.00020 0.00413 0.00433 -3.07901 D57 1.11225 -0.00236 0.00023 0.00377 0.00399 1.11624 D58 -2.97840 0.00012 0.00028 0.00448 0.00477 -2.97363 D59 1.27262 -0.00009 0.00024 0.00473 0.00497 1.27759 D60 -0.81498 -0.00124 0.00027 0.00436 0.00463 -0.81034 D61 0.92760 0.00008 0.00024 0.00384 0.00408 0.93168 D62 -1.10457 -0.00013 0.00020 0.00408 0.00429 -1.10028 D63 3.09102 -0.00128 0.00023 0.00372 0.00395 3.09497 D64 0.07534 0.00038 0.00064 0.00476 0.00540 0.08074 D65 -3.11173 0.00085 0.00077 0.00514 0.00591 -3.10582 D66 -1.90653 -0.00232 0.00066 0.00572 0.00639 -1.90015 D67 1.18958 -0.00185 0.00079 0.00610 0.00690 1.19648 D68 2.39861 -0.00040 0.00049 0.00577 0.00626 2.40487 D69 -0.78846 0.00006 0.00062 0.00615 0.00677 -0.78169 D70 0.00247 0.00003 0.00007 -0.00281 -0.00275 -0.00028 D71 -3.05281 0.00116 -0.00042 -0.00219 -0.00261 -3.05541 D72 3.05514 -0.00112 0.00108 -0.00028 0.00080 3.05594 D73 -0.00013 0.00002 0.00059 0.00035 0.00094 0.00080 D74 0.00857 0.00002 -0.00031 -0.00616 -0.00646 0.00211 D75 -2.14812 0.00078 -0.00032 -0.00629 -0.00661 -2.15473 D76 2.07506 0.00053 -0.00035 -0.00649 -0.00684 2.06821 D77 2.16458 -0.00075 -0.00031 -0.00611 -0.00642 2.15817 D78 0.00789 0.00000 -0.00032 -0.00625 -0.00657 0.00133 D79 -2.05211 -0.00025 -0.00035 -0.00645 -0.00680 -2.05891 D80 -2.05768 -0.00049 -0.00032 -0.00662 -0.00694 -2.06463 D81 2.06881 0.00027 -0.00033 -0.00676 -0.00709 2.06172 D82 0.00881 0.00002 -0.00037 -0.00696 -0.00733 0.00148 D83 0.14379 0.00081 0.00076 -0.00157 -0.00082 0.14297 D84 -3.03864 0.00115 0.00083 -0.00147 -0.00064 -3.03928 D85 -0.13867 -0.00077 -0.00089 -0.00199 -0.00288 -0.14154 D86 3.04376 -0.00119 -0.00101 -0.00235 -0.00335 3.04042 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022717 0.001800 NO RMS Displacement 0.005659 0.001200 NO Predicted change in Energy=-1.149804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536897 -0.359139 -0.080098 2 6 0 0.401771 -0.294917 -0.003475 3 6 0 -0.489048 2.214420 -0.020742 4 6 0 -2.033371 1.039921 -0.084484 5 1 0 -1.747308 -0.991009 -0.921024 6 1 0 -2.598781 1.390031 -0.926370 7 6 0 0.730261 0.521148 -1.184052 8 1 0 1.236567 0.082065 -2.020906 9 6 0 0.285633 1.773921 -1.192465 10 1 0 0.404765 2.423698 -2.036889 11 1 0 -0.907382 3.204231 -0.064887 12 1 0 0.701169 -1.327477 -0.033510 13 6 0 0.197998 1.882036 1.308071 14 1 0 -0.471270 2.066343 2.136691 15 1 0 1.035015 2.561177 1.418803 16 6 0 0.717946 0.412403 1.318750 17 1 0 0.308398 -0.140991 2.152115 18 1 0 1.795168 0.412228 1.435925 19 6 0 -1.935990 -0.932690 1.241410 20 8 0 -1.787645 -2.029169 1.682081 21 8 0 -2.512347 0.087367 1.990456 22 6 0 -2.704402 1.240137 1.236995 23 8 0 -3.277914 2.188053 1.673921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.779338 2.662823 0.000000 4 C 1.484545 2.778178 1.941248 0.000000 5 H 1.072702 2.438234 3.559284 2.215019 0.000000 6 H 2.214355 3.562878 2.439418 1.072865 2.528712 7 C 2.670885 1.472288 2.388970 3.019245 2.914473 8 H 3.413723 2.215634 3.394899 3.919147 3.356299 9 C 3.018099 2.388991 1.472109 2.672856 3.442582 10 H 3.917048 3.394945 2.215299 3.416318 4.187696 11 H 3.618581 3.736535 1.075490 2.439769 4.363312 12 H 2.439014 1.075510 3.736551 3.617303 2.626011 13 C 3.155906 2.549666 1.532401 2.761770 4.124011 14 H 3.454371 3.304248 2.162581 2.902984 4.508358 15 H 4.170094 3.252867 2.124922 3.740198 5.082730 16 C 2.763399 1.532497 2.549183 3.151601 3.614365 17 H 2.904389 2.163094 3.302300 3.446855 3.793763 18 H 3.741122 2.124495 3.253831 4.166936 4.480337 19 C 1.494864 2.724264 3.686593 2.378796 2.171433 20 O 2.440728 3.262250 4.753316 3.549711 2.802777 21 O 2.331966 3.551617 3.558513 2.332842 3.197639 22 C 2.378126 3.680145 2.727439 1.495551 3.248244 23 O 3.549072 4.745406 3.263488 2.441123 4.379833 6 7 8 9 10 6 H 0.000000 7 C 3.450201 0.000000 8 H 4.197461 1.072130 0.000000 9 C 2.921990 1.329363 2.110205 0.000000 10 H 3.364968 2.110208 2.485034 1.072126 0.000000 11 H 2.625702 3.336667 4.262682 2.177270 2.493944 12 H 4.367118 2.177615 2.494635 3.336842 4.262945 13 C 3.613416 2.888945 3.924361 2.504406 3.394835 14 H 3.790257 3.854691 4.913215 3.426615 4.279475 15 H 4.480614 3.321062 4.244787 2.828438 3.515383 16 C 4.122742 2.505194 3.395791 2.889088 3.924755 17 H 4.502532 3.427303 4.280813 3.854039 4.912705 18 H 5.083634 2.830225 3.517204 3.322851 4.247313 19 C 3.245550 3.886567 4.662355 4.264399 5.243254 20 O 4.376401 4.588975 5.226403 5.198557 6.202050 21 O 3.195666 4.558528 5.490484 4.561156 5.494315 22 C 2.171122 4.263253 5.242737 3.889410 4.667553 23 O 2.803494 5.197313 6.202216 4.592009 5.233333 11 12 13 14 15 11 H 0.000000 12 H 4.808826 0.000000 13 C 2.203424 3.514825 0.000000 14 H 2.516332 4.195521 1.080972 0.000000 15 H 2.527402 4.164408 1.083555 1.740436 0.000000 16 C 3.514320 2.203650 1.558936 2.195172 2.174344 17 H 4.193296 2.517731 2.194821 2.341035 2.892651 18 H 4.165513 2.526390 2.174313 2.892043 2.279498 19 C 4.458538 2.955653 3.532850 3.455594 4.589710 20 O 5.587060 3.103196 4.402294 4.325822 5.395184 21 O 4.063889 4.052766 3.321514 2.846704 4.362374 22 C 2.963417 4.450252 2.973384 2.545377 3.970068 23 O 3.110546 5.577399 3.508484 2.847142 4.336550 16 17 18 19 20 16 C 0.000000 17 H 1.080958 0.000000 18 H 1.083577 1.740536 0.000000 19 C 2.976345 2.548224 3.970916 0.000000 20 O 3.517282 2.859990 4.342530 1.190993 0.000000 21 O 3.315363 2.834587 4.355196 1.390602 2.258321 22 C 3.521972 3.438303 4.579425 2.304703 3.424458 23 O 4.387024 4.302877 5.380183 3.424451 4.472799 21 22 23 21 O 0.000000 22 C 1.390492 0.000000 23 O 2.258134 1.190952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279125 -0.744108 -1.014709 2 6 0 1.242683 -1.333788 0.036389 3 6 0 1.254267 1.328973 0.022481 4 6 0 -0.275309 0.740429 -1.017932 5 1 0 -0.177281 -1.269025 -1.944644 6 1 0 -0.177120 1.259678 -1.951623 7 6 0 2.365983 -0.675461 -0.650949 8 1 0 3.091346 -1.259132 -1.182589 9 6 0 2.371741 0.653873 -0.657662 10 1 0 3.101672 1.225846 -1.195717 11 1 0 1.225422 2.401748 -0.048242 12 1 0 1.204232 -2.406965 -0.023068 13 6 0 0.998155 0.785753 1.432294 14 1 0 0.075064 1.184059 1.829478 15 1 0 1.798601 1.144863 2.068233 16 6 0 0.989655 -0.773140 1.440026 17 1 0 0.061612 -1.156914 1.839931 18 1 0 1.785263 -1.134561 2.080747 19 6 0 -1.465064 -1.150253 -0.200330 20 8 0 -1.893193 -2.232866 0.050905 21 8 0 -2.034516 0.004216 0.325694 22 6 0 -1.458311 1.154439 -0.201981 23 8 0 -1.879400 2.239912 0.048618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342325 0.8861782 0.6709828 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6515508921 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.651211312 A.U. after 11 cycles Convg = 0.8230D-08 -V/T = 2.0027 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 0.063025437 0.002151717 0.002447706 2 6 -0.062931772 -0.002020964 -0.002640408 3 6 -0.050102284 -0.038121607 -0.001959313 4 6 0.049944896 0.037959919 0.002066653 5 1 -0.000033751 -0.000023271 0.000026450 6 1 0.000080780 0.000057707 0.000015092 7 6 0.000137246 -0.000042391 0.000148383 8 1 -0.000030581 -0.000024009 -0.000002010 9 6 -0.000151891 0.000004873 -0.000082387 10 1 0.000009259 -0.000005687 -0.000007873 11 1 -0.000024972 -0.000002360 0.000015707 12 1 0.000023992 0.000008596 0.000016886 13 6 0.000018961 -0.000123564 0.000028275 14 1 0.000027304 -0.000003931 -0.000001628 15 1 0.000017812 0.000036498 -0.000018792 16 6 -0.000055732 0.000122851 -0.000017671 17 1 -0.000003298 -0.000021584 -0.000025020 18 1 0.000015431 -0.000010612 0.000031944 19 6 -0.000029281 -0.000168671 0.000020908 20 8 -0.000011838 0.000119904 -0.000057233 21 8 -0.000037477 -0.000030138 0.000132851 22 6 0.000090925 0.000187322 -0.000096227 23 8 0.000020834 -0.000050596 -0.000042293 ------------------------------------------------------------------- Cartesian Forces: Max 0.063025437 RMS 0.015161736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061512178 RMS 0.006958605 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 DE= -1.32D-06 DEPred=-1.15D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 4.79D-02 DXNew= 4.2426D-01 1.4367D-01 Trust test= 1.15D+00 RLast= 4.79D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00579 0.00649 0.01164 0.01644 Eigenvalues --- 0.01802 0.01986 0.02206 0.02956 0.03162 Eigenvalues --- 0.03570 0.03780 0.03817 0.04009 0.04921 Eigenvalues --- 0.05002 0.05134 0.05346 0.05594 0.05794 Eigenvalues --- 0.06168 0.06939 0.07674 0.08053 0.08269 Eigenvalues --- 0.08774 0.09230 0.09652 0.10273 0.11520 Eigenvalues --- 0.12024 0.14554 0.14986 0.15974 0.19232 Eigenvalues --- 0.19530 0.20297 0.23897 0.24807 0.26267 Eigenvalues --- 0.26398 0.26662 0.27561 0.28111 0.28520 Eigenvalues --- 0.29035 0.30588 0.31432 0.31465 0.31560 Eigenvalues --- 0.31584 0.31682 0.32474 0.37094 0.37220 Eigenvalues --- 0.37241 0.37510 0.39395 0.56780 0.91337 Eigenvalues --- 0.977391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.45312892D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21543 -0.09194 -0.17149 0.01411 0.03389 Iteration 1 RMS(Cart)= 0.00481988 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06144 0.00000 0.00000 0.00000 3.66842 R2 2.80538 0.00480 -0.00002 -0.00010 -0.00014 2.80525 R3 2.02711 0.00000 0.00004 0.00008 0.00012 2.02723 R4 2.82488 -0.00002 0.00012 0.00039 0.00051 2.82539 R5 2.78222 -0.00130 -0.00001 -0.00021 -0.00022 2.78200 R6 2.03242 0.00000 0.00000 -0.00003 -0.00004 2.03238 R7 2.89600 -0.00087 -0.00009 -0.00024 -0.00033 2.89567 R8 3.66843 -0.06151 0.00000 0.00000 0.00000 3.66843 R9 2.78188 -0.00114 -0.00006 0.00002 -0.00004 2.78184 R10 2.03238 0.00001 0.00001 0.00002 0.00003 2.03241 R11 2.89582 -0.00089 0.00006 0.00021 0.00027 2.89609 R12 2.02742 -0.00004 -0.00004 -0.00014 -0.00017 2.02725 R13 2.82618 -0.00015 -0.00009 -0.00043 -0.00053 2.82566 R14 2.02603 0.00000 0.00000 -0.00002 -0.00002 2.02601 R15 2.51213 -0.00254 0.00010 0.00022 0.00032 2.51245 R16 2.02602 0.00000 0.00000 -0.00001 -0.00001 2.02602 R17 2.04274 -0.00002 -0.00001 -0.00004 -0.00005 2.04269 R18 2.04762 0.00003 -0.00001 0.00005 0.00004 2.04767 R19 2.94596 -0.00256 0.00001 -0.00017 -0.00015 2.94581 R20 2.04271 -0.00001 0.00002 0.00000 0.00002 2.04273 R21 2.04766 0.00002 0.00001 0.00005 0.00005 2.04772 R22 2.25065 -0.00013 0.00001 -0.00009 -0.00008 2.25057 R23 2.62786 0.00024 0.00008 -0.00005 0.00003 2.62789 R24 2.62765 0.00027 0.00008 0.00022 0.00030 2.62795 R25 2.25057 -0.00007 -0.00002 -0.00005 -0.00008 2.25049 A1 1.87855 0.00311 0.00034 0.00076 0.00108 1.87963 A2 1.81968 -0.00117 -0.00012 0.00021 0.00009 1.81977 A3 1.81772 -0.00122 0.00011 0.00092 0.00104 1.81876 A4 2.07969 -0.00058 -0.00006 -0.00042 -0.00048 2.07921 A5 1.84930 -0.00070 -0.00011 -0.00051 -0.00062 1.84868 A6 1.99835 0.00068 -0.00009 -0.00061 -0.00071 1.99764 A7 1.78187 -0.00125 0.00028 0.00099 0.00127 1.78313 A8 1.81847 0.00190 -0.00001 0.00029 0.00028 1.81874 A9 1.82902 -0.00116 -0.00006 -0.00035 -0.00041 1.82861 A10 2.03493 -0.00087 0.00003 0.00000 0.00003 2.03496 A11 1.97141 0.00227 -0.00025 -0.00066 -0.00091 1.97050 A12 1.99301 -0.00103 0.00007 -0.00006 0.00001 1.99302 A13 1.78387 -0.00128 -0.00028 -0.00124 -0.00152 1.78235 A14 1.81939 0.00187 -0.00003 -0.00025 -0.00028 1.81910 A15 1.82752 -0.00113 -0.00001 0.00048 0.00047 1.82799 A16 2.03467 -0.00088 -0.00002 0.00015 0.00013 2.03480 A17 1.97073 0.00228 0.00034 0.00071 0.00105 1.97178 A18 1.99282 -0.00100 -0.00007 -0.00008 -0.00015 1.99267 A19 1.87973 0.00312 -0.00031 -0.00070 -0.00102 1.87870 A20 2.07842 -0.00055 0.00013 0.00036 0.00049 2.07892 A21 1.84794 -0.00067 0.00015 0.00050 0.00065 1.84859 A22 1.82098 -0.00122 0.00015 -0.00023 -0.00007 1.82091 A23 1.82031 -0.00127 -0.00031 -0.00051 -0.00080 1.81950 A24 1.99679 0.00070 0.00008 0.00033 0.00041 1.99720 A25 2.09932 0.00071 0.00005 -0.00008 -0.00003 2.09929 A26 2.04070 -0.00143 -0.00001 0.00000 -0.00001 2.04069 A27 2.13999 0.00063 -0.00003 -0.00007 -0.00009 2.13990 A28 2.04088 -0.00142 -0.00002 -0.00005 -0.00006 2.04082 A29 2.09905 0.00074 -0.00003 0.00007 0.00005 2.09909 A30 2.14000 0.00059 0.00002 0.00000 0.00001 2.14002 A31 1.92852 0.00051 0.00000 0.00004 0.00004 1.92856 A32 1.87444 0.00039 0.00012 -0.00008 0.00004 1.87448 A33 1.93902 -0.00143 0.00010 0.00030 0.00038 1.93940 A34 1.86823 -0.00023 -0.00009 -0.00011 -0.00020 1.86802 A35 1.94119 -0.00055 -0.00011 -0.00021 -0.00032 1.94087 A36 1.90978 0.00142 -0.00001 0.00005 0.00004 1.90982 A37 1.93948 -0.00136 -0.00008 -0.00022 -0.00031 1.93916 A38 1.92913 0.00048 0.00005 -0.00024 -0.00019 1.92894 A39 1.87374 0.00037 -0.00009 0.00005 -0.00003 1.87371 A40 1.94071 -0.00056 0.00012 0.00039 0.00051 1.94122 A41 1.90971 0.00140 -0.00002 0.00009 0.00007 1.90978 A42 1.86837 -0.00023 0.00002 -0.00008 -0.00005 1.86832 A43 2.27454 -0.00024 -0.00010 -0.00020 -0.00030 2.27424 A44 1.88115 0.00040 0.00012 0.00026 0.00036 1.88151 A45 2.12662 -0.00015 -0.00001 -0.00004 -0.00005 2.12658 A46 1.95357 0.00042 -0.00003 -0.00019 -0.00023 1.95335 A47 1.88161 0.00043 -0.00005 -0.00023 -0.00029 1.88133 A48 2.27417 -0.00026 0.00009 0.00017 0.00026 2.27443 A49 2.12654 -0.00016 -0.00003 0.00007 0.00003 2.12657 D1 -0.98707 -0.00082 0.00199 0.00376 0.00576 -0.98132 D2 -3.11222 -0.00008 0.00185 0.00322 0.00507 -3.10715 D3 1.07200 0.00073 0.00180 0.00331 0.00511 1.07711 D4 1.23760 -0.00045 0.00204 0.00381 0.00585 1.24345 D5 -0.88755 0.00028 0.00189 0.00327 0.00516 -0.88239 D6 -2.98651 0.00109 0.00185 0.00336 0.00520 -2.98131 D7 -2.94509 -0.00074 0.00193 0.00362 0.00556 -2.93953 D8 1.21295 0.00000 0.00178 0.00308 0.00486 1.21782 D9 -0.88602 0.00081 0.00174 0.00317 0.00491 -0.88110 D10 0.00507 0.00001 -0.00242 -0.00426 -0.00668 -0.00161 D11 2.07073 0.00054 -0.00238 -0.00489 -0.00727 2.06346 D12 -1.93428 0.00041 -0.00201 -0.00362 -0.00563 -1.93991 D13 -2.05876 -0.00057 -0.00249 -0.00487 -0.00735 -2.06611 D14 0.00690 -0.00004 -0.00245 -0.00549 -0.00794 -0.00104 D15 2.28507 -0.00017 -0.00207 -0.00422 -0.00630 2.27877 D16 1.94160 -0.00036 -0.00220 -0.00313 -0.00532 1.93628 D17 -2.27593 0.00017 -0.00215 -0.00375 -0.00590 -2.28183 D18 0.00225 0.00004 -0.00178 -0.00248 -0.00426 -0.00202 D19 -1.20174 0.00184 0.00202 0.00202 0.00403 -1.19770 D20 1.89455 0.00223 0.00209 0.00243 0.00451 1.89906 D21 3.10242 -0.00084 0.00164 0.00100 0.00264 3.10506 D22 -0.08448 -0.00045 0.00171 0.00140 0.00312 -0.08136 D23 0.77405 0.00003 0.00190 0.00254 0.00444 0.77849 D24 -2.41284 0.00042 0.00197 0.00295 0.00491 -2.40793 D25 -1.96155 -0.00110 -0.00029 -0.00025 -0.00054 -1.96209 D26 1.09678 -0.00229 0.00002 -0.00224 -0.00223 1.09455 D27 0.00731 0.00000 -0.00011 0.00072 0.00061 0.00791 D28 3.06563 -0.00118 0.00019 -0.00127 -0.00108 3.06455 D29 2.36714 0.00001 -0.00026 -0.00013 -0.00038 2.36675 D30 -0.85773 -0.00117 0.00004 -0.00211 -0.00207 -0.85979 D31 -1.11844 0.00236 0.00152 0.00178 0.00330 -1.11514 D32 1.04500 0.00102 0.00164 0.00195 0.00360 1.04860 D33 3.07706 0.00121 0.00165 0.00177 0.00341 3.08048 D34 0.80692 0.00125 0.00169 0.00246 0.00415 0.81108 D35 2.97036 -0.00009 0.00182 0.00263 0.00445 2.97482 D36 -1.28076 0.00010 0.00182 0.00245 0.00427 -1.27649 D37 -3.09706 0.00128 0.00153 0.00168 0.00321 -3.09385 D38 -0.93362 -0.00006 0.00166 0.00185 0.00351 -0.93011 D39 1.09844 0.00013 0.00166 0.00166 0.00333 1.10177 D40 0.97835 0.00086 0.00203 0.00394 0.00596 0.98431 D41 -1.24625 0.00048 0.00195 0.00404 0.00599 -1.24026 D42 2.93646 0.00080 0.00193 0.00399 0.00592 2.94238 D43 3.10445 0.00010 0.00187 0.00347 0.00534 3.10979 D44 0.87985 -0.00028 0.00179 0.00357 0.00537 0.88522 D45 -1.22062 0.00004 0.00177 0.00353 0.00530 -1.21532 D46 -1.08023 -0.00069 0.00177 0.00348 0.00525 -1.07498 D47 2.97836 -0.00107 0.00169 0.00358 0.00528 2.98364 D48 0.87789 -0.00074 0.00167 0.00354 0.00521 0.88310 D49 -1.09431 0.00222 0.00000 -0.00239 -0.00239 -1.09669 D50 1.96297 0.00110 -0.00034 -0.00211 -0.00244 1.96053 D51 -3.06542 0.00118 0.00023 -0.00137 -0.00115 -3.06657 D52 -0.00815 0.00006 -0.00011 -0.00109 -0.00120 -0.00935 D53 0.85927 0.00113 -0.00002 -0.00222 -0.00224 0.85703 D54 -2.36663 0.00001 -0.00036 -0.00194 -0.00230 -2.36893 D55 -1.04704 -0.00100 0.00163 0.00166 0.00329 -1.04375 D56 -3.07901 -0.00121 0.00167 0.00182 0.00348 -3.07552 D57 1.11624 -0.00235 0.00156 0.00163 0.00318 1.11943 D58 -2.97363 0.00013 0.00181 0.00253 0.00435 -2.96928 D59 1.27759 -0.00009 0.00185 0.00269 0.00454 1.28213 D60 -0.81034 -0.00123 0.00174 0.00251 0.00424 -0.80610 D61 0.93168 0.00007 0.00155 0.00161 0.00316 0.93485 D62 -1.10028 -0.00014 0.00159 0.00177 0.00336 -1.09692 D63 3.09497 -0.00128 0.00148 0.00158 0.00306 3.09803 D64 0.08074 0.00038 0.00127 0.00273 0.00399 0.08473 D65 -3.10582 0.00082 0.00128 0.00289 0.00417 -3.10165 D66 -1.90015 -0.00230 0.00168 0.00352 0.00521 -1.89493 D67 1.19648 -0.00186 0.00170 0.00368 0.00539 1.20187 D68 2.40487 -0.00040 0.00165 0.00394 0.00558 2.41045 D69 -0.78169 0.00004 0.00166 0.00410 0.00576 -0.77593 D70 -0.00028 0.00005 -0.00077 0.00194 0.00117 0.00089 D71 -3.05541 0.00120 -0.00042 0.00165 0.00123 -3.05419 D72 3.05594 -0.00116 -0.00046 -0.00010 -0.00055 3.05539 D73 0.00080 -0.00002 -0.00011 -0.00039 -0.00050 0.00031 D74 0.00211 0.00002 -0.00240 -0.00273 -0.00513 -0.00302 D75 -2.15473 0.00078 -0.00248 -0.00255 -0.00503 -2.15976 D76 2.06821 0.00052 -0.00257 -0.00275 -0.00532 2.06290 D77 2.15817 -0.00075 -0.00241 -0.00262 -0.00503 2.15314 D78 0.00133 0.00001 -0.00249 -0.00243 -0.00493 -0.00360 D79 -2.05891 -0.00024 -0.00258 -0.00263 -0.00521 -2.06413 D80 -2.06463 -0.00048 -0.00259 -0.00285 -0.00544 -2.07007 D81 2.06172 0.00028 -0.00268 -0.00266 -0.00534 2.05638 D82 0.00148 0.00002 -0.00277 -0.00286 -0.00563 -0.00415 D83 0.14297 0.00080 -0.00096 0.00034 -0.00063 0.14234 D84 -3.03928 0.00115 -0.00090 0.00070 -0.00021 -3.03950 D85 -0.14154 -0.00077 -0.00019 -0.00192 -0.00210 -0.14364 D86 3.04042 -0.00116 -0.00021 -0.00207 -0.00227 3.03815 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019981 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-6.971621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536387 -0.358953 -0.077969 2 6 0 0.402482 -0.295697 -0.005763 3 6 0 -0.488750 2.213533 -0.018209 4 6 0 -2.033457 1.039799 -0.086578 5 1 0 -1.749124 -0.993928 -0.916046 6 1 0 -2.595064 1.388954 -0.931286 7 6 0 0.730339 0.522378 -1.184981 8 1 0 1.235502 0.084556 -2.023172 9 6 0 0.284829 1.775029 -1.191382 10 1 0 0.402499 2.425881 -2.035176 11 1 0 -0.906955 3.203516 -0.060041 12 1 0 0.701628 -1.328248 -0.037840 13 6 0 0.197456 1.877806 1.310362 14 1 0 -0.473376 2.057079 2.138789 15 1 0 1.032400 2.558884 1.425002 16 6 0 0.721390 0.409648 1.316659 17 1 0 0.316364 -0.146816 2.150200 18 1 0 1.799048 0.412119 1.430003 19 6 0 -1.934554 -0.927575 1.246248 20 8 0 -1.783429 -2.021710 1.691657 21 8 0 -2.514395 0.093969 1.990595 22 6 0 -2.708836 1.243094 1.231897 23 8 0 -3.287275 2.190471 1.663348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.778273 2.662834 0.000000 4 C 1.484473 2.779187 1.941248 0.000000 5 H 1.072764 2.438350 3.561244 2.214703 0.000000 6 H 2.214526 3.560889 2.439303 1.072773 2.528631 7 C 2.672128 1.472173 2.389046 3.018739 2.918774 8 H 3.415243 2.215503 3.394917 3.917777 3.361077 9 C 3.018343 2.389026 1.472088 2.671255 3.446722 10 H 3.917301 3.394924 2.215305 3.413523 4.192497 11 H 3.617691 3.736584 1.075505 2.439545 4.365836 12 H 2.439233 1.075490 3.736522 3.618109 2.624728 13 C 3.152263 2.549183 1.532544 2.762367 4.122247 14 H 3.446915 3.301785 2.162719 2.901891 4.502021 15 H 4.167896 3.254614 2.125094 3.740584 5.083291 16 C 2.762842 1.532323 2.549571 3.155210 3.613646 17 H 2.905586 2.162812 3.304763 3.454402 3.792849 18 H 3.740810 2.124341 3.252142 4.169184 4.480004 19 C 1.495131 2.725534 3.681814 2.378396 2.171245 20 O 2.440771 3.261680 4.747327 3.549292 2.803146 21 O 2.332508 3.556045 3.554023 2.332497 3.196517 22 C 2.378432 3.685102 2.726407 1.495273 3.246379 23 O 3.549275 4.751975 3.264951 2.440972 4.377166 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 H 4.191289 1.072120 0.000000 9 C 2.917274 1.329532 2.110297 0.000000 10 H 3.358449 2.110364 2.485124 1.072122 0.000000 11 H 2.627055 3.336873 4.262853 2.177350 2.494102 12 H 4.364586 2.177515 2.494510 3.336871 4.262900 13 C 3.614157 2.889270 3.925013 2.505377 3.396330 14 H 3.791215 3.853788 4.912538 3.427019 4.280790 15 H 4.480996 3.324245 4.248935 2.831740 3.519559 16 C 4.124460 2.504195 3.394771 2.888792 3.924499 17 H 4.508942 3.426752 4.279647 3.854952 4.913611 18 H 5.083121 2.827090 3.514157 3.319946 4.244179 19 C 3.247188 3.887787 4.665058 4.262835 5.241682 20 O 4.378494 4.589820 5.229746 5.196617 6.200696 21 O 3.197011 4.560275 5.492917 4.559231 5.491167 22 C 2.171078 4.264816 5.243613 3.888092 4.664028 23 O 2.802447 5.199686 6.203291 4.591513 5.229621 11 12 13 14 15 11 H 0.000000 12 H 4.808837 0.000000 13 C 2.203459 3.514345 0.000000 14 H 2.517371 4.192707 1.080947 0.000000 15 H 2.526262 4.166427 1.083578 1.740305 0.000000 16 C 3.514613 2.203485 1.558856 2.194856 2.174322 17 H 4.195998 2.516293 2.195122 2.341148 2.891268 18 H 4.163481 2.527405 2.174315 2.893472 2.279555 19 C 4.452893 2.959539 3.524164 3.440905 4.581502 20 O 5.580289 3.106051 4.390389 4.307282 5.383478 21 O 4.056876 4.059563 3.316463 2.835757 4.356082 22 C 2.959583 4.455928 2.975827 2.546037 3.970571 23 O 3.108416 5.584512 3.516491 2.856897 4.341903 16 17 18 19 20 16 C 0.000000 17 H 1.080967 0.000000 18 H 1.083605 1.740530 0.000000 19 C 2.974418 2.548204 3.970935 0.000000 20 O 3.510875 2.852125 4.338908 1.190949 0.000000 21 O 3.320263 2.845461 4.361338 1.390619 2.258268 22 C 3.531043 3.453543 4.588113 2.304674 3.424427 23 O 4.400104 4.322748 5.393298 3.424330 4.472675 21 22 23 21 O 0.000000 22 C 1.390653 0.000000 23 O 2.258263 1.190909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275731 0.740633 -1.017256 2 6 0 -1.251858 1.329253 0.026022 3 6 0 -1.245320 -1.333564 0.032938 4 6 0 0.278691 -0.743835 -1.014943 5 1 0 0.175308 1.261196 -1.949861 6 1 0 0.179361 -1.267429 -1.945978 7 6 0 -2.370586 0.658065 -0.656068 8 1 0 -3.099318 1.232608 -1.192996 9 6 0 -2.366949 -0.671459 -0.653070 10 1 0 -3.092303 -1.252500 -1.187577 11 1 0 -1.209262 -2.406685 -0.028887 12 1 0 -1.220407 2.402121 -0.042123 13 6 0 -0.991099 -0.777047 1.438055 14 1 0 -0.063277 -1.163320 1.836032 15 1 0 -1.786400 -1.139142 2.078777 16 6 0 -0.997424 0.781792 1.434412 17 1 0 -0.074320 1.177801 1.833845 18 1 0 -1.798327 1.140365 2.070164 19 6 0 1.458517 1.154406 -0.201641 20 8 0 1.880073 2.239781 0.048582 21 8 0 2.034308 0.003977 0.326373 22 6 0 1.464897 -1.150259 -0.200341 23 8 0 1.893287 -2.232875 0.050039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342294 0.8860995 0.6709548 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6422486584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.651211717 A.U. after 17 cycles Convg = 0.2596D-08 -V/T = 2.0027 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 0.062936837 0.002080988 0.002334357 2 6 -0.062850574 -0.001965685 -0.002381879 3 6 -0.050150340 -0.038096303 -0.002181931 4 6 0.049998274 0.037972414 0.002223378 5 1 -0.000001570 -0.000013811 0.000009840 6 1 0.000053641 0.000055161 0.000004284 7 6 -0.000197321 0.000056832 -0.000065437 8 1 -0.000005192 -0.000008928 -0.000007830 9 6 0.000110789 -0.000095740 0.000065178 10 1 0.000037666 0.000009388 0.000009674 11 1 -0.000019461 -0.000005855 0.000000488 12 1 0.000022872 -0.000001398 0.000010584 13 6 0.000012569 -0.000092109 -0.000000490 14 1 0.000002618 -0.000004150 0.000002189 15 1 0.000011318 0.000017694 -0.000038943 16 6 -0.000015780 0.000077558 0.000034903 17 1 -0.000018114 0.000010092 -0.000007548 18 1 0.000003210 -0.000006138 0.000029661 19 6 -0.000001814 -0.000096446 0.000004595 20 8 0.000011379 0.000043129 -0.000015762 21 8 -0.000020707 -0.000011594 0.000042979 22 6 0.000061564 0.000064681 -0.000061525 23 8 0.000018135 0.000010220 -0.000010766 ------------------------------------------------------------------- Cartesian Forces: Max 0.062936837 RMS 0.015155477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061482130 RMS 0.006957330 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 19 DE= -4.05D-07 DEPred=-6.97D-07 R= 5.80D-01 Trust test= 5.80D-01 RLast= 4.12D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00019 0.00563 0.00699 0.01433 0.01729 Eigenvalues --- 0.01869 0.01978 0.02699 0.02951 0.03189 Eigenvalues --- 0.03630 0.03756 0.03881 0.03996 0.04847 Eigenvalues --- 0.05012 0.05042 0.05292 0.05513 0.05741 Eigenvalues --- 0.06139 0.06950 0.07649 0.08111 0.08263 Eigenvalues --- 0.08842 0.09048 0.09640 0.10016 0.11535 Eigenvalues --- 0.12007 0.14575 0.15039 0.15937 0.19193 Eigenvalues --- 0.19424 0.20318 0.23894 0.24782 0.26275 Eigenvalues --- 0.26582 0.26940 0.27543 0.27786 0.28296 Eigenvalues --- 0.29150 0.30041 0.31441 0.31466 0.31549 Eigenvalues --- 0.31591 0.31632 0.32572 0.37088 0.37221 Eigenvalues --- 0.37239 0.37431 0.39466 0.58335 0.91326 Eigenvalues --- 0.975071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.45114985D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65648 0.45655 -0.18102 -0.03503 0.10301 Iteration 1 RMS(Cart)= 0.00117573 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06145 0.00000 0.00000 0.00000 3.66842 R2 2.80525 0.00481 0.00004 -0.00017 -0.00013 2.80512 R3 2.02723 0.00000 -0.00005 0.00001 -0.00003 2.02720 R4 2.82539 -0.00004 -0.00014 0.00010 -0.00004 2.82535 R5 2.78200 -0.00119 0.00006 -0.00026 -0.00020 2.78181 R6 2.03238 0.00001 0.00001 0.00000 0.00001 2.03239 R7 2.89567 -0.00085 0.00012 0.00000 0.00012 2.89579 R8 3.66843 -0.06148 0.00000 0.00000 0.00000 3.66843 R9 2.78184 -0.00117 0.00000 -0.00007 -0.00007 2.78177 R10 2.03241 0.00000 -0.00001 0.00001 0.00000 2.03241 R11 2.89609 -0.00092 -0.00010 -0.00005 -0.00014 2.89595 R12 2.02725 -0.00001 0.00005 -0.00009 -0.00004 2.02721 R13 2.82566 -0.00013 0.00016 -0.00034 -0.00017 2.82548 R14 2.02601 0.00001 0.00000 0.00001 0.00000 2.02602 R15 2.51245 -0.00270 0.00002 -0.00012 -0.00011 2.51235 R16 2.02602 0.00000 0.00000 -0.00001 -0.00001 2.02601 R17 2.04269 0.00000 0.00000 0.00000 0.00001 2.04270 R18 2.04767 0.00002 0.00000 0.00003 0.00003 2.04770 R19 2.94581 -0.00256 0.00003 -0.00031 -0.00028 2.94553 R20 2.04273 0.00000 0.00000 -0.00003 -0.00003 2.04270 R21 2.04772 0.00001 -0.00002 0.00003 0.00002 2.04773 R22 2.25057 -0.00004 0.00001 -0.00008 -0.00007 2.25050 R23 2.62789 0.00022 0.00013 -0.00008 0.00005 2.62794 R24 2.62795 0.00023 -0.00005 0.00020 0.00015 2.62810 R25 2.25049 0.00000 0.00001 -0.00002 -0.00001 2.25048 A1 1.87963 0.00310 -0.00041 0.00007 -0.00033 1.87930 A2 1.81977 -0.00119 0.00002 0.00009 0.00011 1.81988 A3 1.81876 -0.00122 -0.00028 0.00027 -0.00001 1.81875 A4 2.07921 -0.00058 0.00015 0.00009 0.00023 2.07944 A5 1.84868 -0.00069 0.00020 -0.00012 0.00008 1.84876 A6 1.99764 0.00069 0.00020 -0.00033 -0.00013 1.99751 A7 1.78313 -0.00127 -0.00049 -0.00003 -0.00052 1.78262 A8 1.81874 0.00188 -0.00007 0.00015 0.00007 1.81881 A9 1.82861 -0.00115 0.00006 -0.00020 -0.00013 1.82848 A10 2.03496 -0.00088 0.00001 -0.00002 -0.00001 2.03494 A11 1.97050 0.00229 0.00040 0.00020 0.00060 1.97110 A12 1.99302 -0.00102 -0.00002 -0.00012 -0.00015 1.99287 A13 1.78235 -0.00126 0.00048 -0.00025 0.00023 1.78258 A14 1.81910 0.00188 0.00010 -0.00022 -0.00012 1.81898 A15 1.82799 -0.00114 -0.00006 0.00027 0.00021 1.82820 A16 2.03480 -0.00086 -0.00003 0.00010 0.00007 2.03487 A17 1.97178 0.00226 -0.00043 0.00010 -0.00033 1.97145 A18 1.99267 -0.00101 0.00005 -0.00003 0.00002 1.99269 A19 1.87870 0.00312 0.00041 -0.00013 0.00028 1.87898 A20 2.07892 -0.00057 -0.00018 0.00058 0.00041 2.07933 A21 1.84859 -0.00067 -0.00020 0.00024 0.00005 1.84864 A22 1.82091 -0.00120 -0.00005 -0.00052 -0.00057 1.82034 A23 1.81950 -0.00127 0.00029 -0.00078 -0.00049 1.81902 A24 1.99720 0.00071 -0.00015 0.00035 0.00020 1.99739 A25 2.09929 0.00072 -0.00002 0.00004 0.00002 2.09931 A26 2.04069 -0.00141 0.00002 0.00001 0.00002 2.04071 A27 2.13990 0.00060 0.00004 0.00000 0.00004 2.13994 A28 2.04082 -0.00141 -0.00001 -0.00005 -0.00006 2.04076 A29 2.09909 0.00073 0.00002 0.00012 0.00013 2.09922 A30 2.14002 0.00059 0.00003 -0.00009 -0.00006 2.13995 A31 1.92856 0.00049 -0.00001 0.00008 0.00007 1.92863 A32 1.87448 0.00036 -0.00006 -0.00020 -0.00026 1.87422 A33 1.93940 -0.00137 -0.00014 -0.00001 -0.00015 1.93925 A34 1.86802 -0.00022 0.00004 0.00006 0.00011 1.86813 A35 1.94087 -0.00056 0.00014 -0.00001 0.00012 1.94099 A36 1.90982 0.00140 0.00002 0.00008 0.00010 1.90992 A37 1.93916 -0.00143 0.00014 -0.00001 0.00014 1.93930 A38 1.92894 0.00051 0.00001 -0.00018 -0.00017 1.92877 A39 1.87371 0.00040 0.00003 0.00021 0.00024 1.87394 A40 1.94122 -0.00055 -0.00017 -0.00002 -0.00019 1.94104 A41 1.90978 0.00140 -0.00001 0.00015 0.00013 1.90992 A42 1.86832 -0.00023 -0.00001 -0.00013 -0.00014 1.86817 A43 2.27424 -0.00022 0.00009 -0.00004 0.00005 2.27429 A44 1.88151 0.00038 -0.00013 0.00007 -0.00006 1.88145 A45 2.12658 -0.00014 0.00003 -0.00003 0.00000 2.12658 A46 1.95335 0.00047 -0.00001 0.00000 -0.00001 1.95334 A47 1.88133 0.00040 0.00011 -0.00005 0.00007 1.88139 A48 2.27443 -0.00025 -0.00008 0.00000 -0.00008 2.27434 A49 2.12657 -0.00014 -0.00003 0.00004 0.00001 2.12659 D1 -0.98132 -0.00083 -0.00199 0.00083 -0.00116 -0.98248 D2 -3.10715 -0.00008 -0.00176 0.00081 -0.00096 -3.10811 D3 1.07711 0.00073 -0.00173 0.00097 -0.00076 1.07635 D4 1.24345 -0.00047 -0.00204 0.00103 -0.00101 1.24244 D5 -0.88239 0.00028 -0.00181 0.00100 -0.00080 -0.88319 D6 -2.98131 0.00109 -0.00178 0.00117 -0.00061 -2.98192 D7 -2.93953 -0.00076 -0.00193 0.00082 -0.00112 -2.94065 D8 1.21782 -0.00001 -0.00170 0.00079 -0.00091 1.21691 D9 -0.88110 0.00080 -0.00167 0.00095 -0.00072 -0.88182 D10 -0.00161 -0.00003 0.00227 -0.00121 0.00107 -0.00054 D11 2.06346 0.00052 0.00242 -0.00161 0.00081 2.06427 D12 -1.93991 0.00039 0.00186 -0.00038 0.00148 -1.93843 D13 -2.06611 -0.00057 0.00248 -0.00144 0.00104 -2.06508 D14 -0.00104 -0.00002 0.00262 -0.00185 0.00077 -0.00027 D15 2.27877 -0.00016 0.00206 -0.00062 0.00145 2.28022 D16 1.93628 -0.00039 0.00188 -0.00092 0.00095 1.93724 D17 -2.28183 0.00015 0.00202 -0.00133 0.00069 -2.28114 D18 -0.00202 0.00002 0.00146 -0.00009 0.00136 -0.00065 D19 -1.19770 0.00185 -0.00157 0.00069 -0.00087 -1.19857 D20 1.89906 0.00224 -0.00176 0.00070 -0.00105 1.89801 D21 3.10506 -0.00082 -0.00107 0.00054 -0.00053 3.10453 D22 -0.08136 -0.00043 -0.00126 0.00056 -0.00071 -0.08207 D23 0.77849 0.00002 -0.00162 0.00081 -0.00081 0.77769 D24 -2.40793 0.00041 -0.00181 0.00082 -0.00099 -2.40892 D25 -1.96209 -0.00111 0.00034 -0.00017 0.00017 -1.96192 D26 1.09455 -0.00222 0.00088 0.00037 0.00125 1.09580 D27 0.00791 -0.00004 -0.00006 -0.00002 -0.00008 0.00783 D28 3.06455 -0.00115 0.00048 0.00052 0.00100 3.06556 D29 2.36675 -0.00001 0.00037 -0.00001 0.00036 2.36711 D30 -0.85979 -0.00112 0.00091 0.00053 0.00144 -0.85835 D31 -1.11514 0.00234 -0.00140 0.00012 -0.00128 -1.11643 D32 1.04860 0.00099 -0.00150 -0.00005 -0.00155 1.04705 D33 3.08048 0.00121 -0.00148 -0.00019 -0.00167 3.07880 D34 0.81108 0.00123 -0.00176 0.00006 -0.00170 0.80938 D35 2.97482 -0.00013 -0.00186 -0.00010 -0.00196 2.97285 D36 -1.27649 0.00010 -0.00185 -0.00024 -0.00209 -1.27858 D37 -3.09385 0.00127 -0.00133 0.00012 -0.00122 -3.09506 D38 -0.93011 -0.00008 -0.00144 -0.00005 -0.00148 -0.93159 D39 1.10177 0.00014 -0.00142 -0.00018 -0.00161 1.10016 D40 0.98431 0.00082 -0.00201 0.00106 -0.00095 0.98336 D41 -1.24026 0.00045 -0.00200 0.00075 -0.00125 -1.24152 D42 2.94238 0.00075 -0.00194 0.00093 -0.00100 2.94138 D43 3.10979 0.00008 -0.00179 0.00097 -0.00082 3.10896 D44 0.88522 -0.00029 -0.00178 0.00065 -0.00112 0.88409 D45 -1.21532 0.00002 -0.00172 0.00084 -0.00087 -1.21620 D46 -1.07498 -0.00072 -0.00171 0.00095 -0.00076 -1.07574 D47 2.98364 -0.00109 -0.00170 0.00064 -0.00106 2.98257 D48 0.88310 -0.00078 -0.00164 0.00082 -0.00081 0.88228 D49 -1.09669 0.00228 0.00089 0.00009 0.00098 -1.09572 D50 1.96053 0.00112 0.00139 -0.00031 0.00108 1.96160 D51 -3.06657 0.00121 0.00048 0.00047 0.00095 -3.06562 D52 -0.00935 0.00004 0.00098 0.00007 0.00105 -0.00830 D53 0.85703 0.00118 0.00091 0.00030 0.00121 0.85824 D54 -2.36893 0.00002 0.00141 -0.00010 0.00131 -2.36762 D55 -1.04375 -0.00100 -0.00149 0.00012 -0.00137 -1.04512 D56 -3.07552 -0.00121 -0.00150 0.00011 -0.00139 -3.07691 D57 1.11943 -0.00234 -0.00142 0.00015 -0.00126 1.11817 D58 -2.96928 0.00012 -0.00183 0.00022 -0.00161 -2.97089 D59 1.28213 -0.00010 -0.00185 0.00022 -0.00163 1.28050 D60 -0.80610 -0.00123 -0.00176 0.00025 -0.00150 -0.80760 D61 0.93485 0.00007 -0.00138 0.00000 -0.00138 0.93346 D62 -1.09692 -0.00014 -0.00139 -0.00001 -0.00140 -1.09833 D63 3.09803 -0.00127 -0.00131 0.00003 -0.00128 3.09675 D64 0.08473 0.00039 -0.00116 -0.00041 -0.00157 0.08316 D65 -3.10165 0.00081 -0.00107 -0.00060 -0.00167 -3.10333 D66 -1.89493 -0.00228 -0.00166 -0.00004 -0.00170 -1.89663 D67 1.20187 -0.00186 -0.00157 -0.00023 -0.00180 1.20007 D68 2.41045 -0.00040 -0.00170 0.00089 -0.00081 2.40964 D69 -0.77593 0.00001 -0.00161 0.00070 -0.00091 -0.77684 D70 0.00089 -0.00005 -0.00051 -0.00066 -0.00118 -0.00029 D71 -3.05419 0.00114 -0.00103 -0.00026 -0.00129 -3.05548 D72 3.05539 -0.00119 0.00004 -0.00011 -0.00007 3.05532 D73 0.00031 0.00000 -0.00047 0.00029 -0.00018 0.00013 D74 -0.00302 0.00000 0.00214 -0.00033 0.00181 -0.00121 D75 -2.15976 0.00076 0.00214 -0.00007 0.00207 -2.15769 D76 2.06290 0.00051 0.00226 0.00001 0.00227 2.06517 D77 2.15314 -0.00076 0.00213 -0.00024 0.00189 2.15503 D78 -0.00360 0.00001 0.00213 0.00002 0.00214 -0.00145 D79 -2.06413 -0.00025 0.00224 0.00010 0.00235 -2.06178 D80 -2.07007 -0.00048 0.00228 -0.00012 0.00216 -2.06791 D81 2.05638 0.00028 0.00228 0.00014 0.00242 2.05880 D82 -0.00415 0.00002 0.00240 0.00022 0.00262 -0.00153 D83 0.14234 0.00079 0.00055 -0.00086 -0.00031 0.14203 D84 -3.03950 0.00114 0.00038 -0.00086 -0.00047 -3.03997 D85 -0.14364 -0.00078 0.00038 0.00081 0.00119 -0.14245 D86 3.03815 -0.00115 0.00030 0.00099 0.00128 3.03944 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-4.543149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536361 -0.359279 -0.078431 2 6 0 0.402456 -0.295371 -0.005408 3 6 0 -0.489054 2.213583 -0.018573 4 6 0 -2.033446 1.039400 -0.086331 5 1 0 -1.748645 -0.993903 -0.916866 6 1 0 -2.595396 1.389245 -0.930498 7 6 0 0.729807 0.522194 -1.184992 8 1 0 1.235107 0.084193 -2.023010 9 6 0 0.284823 1.774972 -1.191460 10 1 0 0.403241 2.425840 -2.035134 11 1 0 -0.907659 3.203383 -0.060735 12 1 0 0.702023 -1.327819 -0.037022 13 6 0 0.197632 1.878716 1.309881 14 1 0 -0.472509 2.059387 2.138569 15 1 0 1.033158 2.559353 1.423050 16 6 0 0.720383 0.410297 1.317150 17 1 0 0.313725 -0.145529 2.150300 18 1 0 1.797879 0.411813 1.432131 19 6 0 -1.934839 -0.928813 1.245278 20 8 0 -1.784222 -2.023323 1.689837 21 8 0 -2.514094 0.092486 1.990464 22 6 0 -2.707490 1.242531 1.232749 23 8 0 -3.284185 2.190429 1.665370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.778499 2.662670 0.000000 4 C 1.484405 2.778809 1.941248 0.000000 5 H 1.072747 2.438430 3.561105 2.214773 0.000000 6 H 2.214703 3.561017 2.438814 1.072752 2.529144 7 C 2.671515 1.472069 2.388923 3.018299 2.917733 8 H 3.414541 2.215422 3.394820 3.917472 3.359854 9 C 3.018373 2.388907 1.472049 2.671469 3.446312 10 H 3.917606 3.394816 2.215347 3.414307 4.192348 11 H 3.617754 3.736408 1.075505 2.439442 4.365482 12 H 2.439293 1.075495 3.736380 3.617865 2.625147 13 C 3.153215 2.549233 1.532469 2.762530 4.122904 14 H 3.449176 3.302588 2.162709 2.902943 4.504085 15 H 4.168367 3.253878 2.124844 3.740662 5.083233 16 C 2.762750 1.532385 2.549262 3.154220 3.613683 17 H 2.904436 2.162731 3.303616 3.451926 3.792179 18 H 3.740794 2.124578 3.252842 4.168770 4.480141 19 C 1.495111 2.725512 3.682699 2.378397 2.171122 20 O 2.440747 3.262091 4.748421 3.549247 2.802833 21 O 2.332462 3.555306 3.554725 2.332541 3.196674 22 C 2.378346 3.683740 2.725840 1.495182 3.246824 23 O 3.549189 4.749950 3.263274 2.440835 4.377876 6 7 8 9 10 6 H 0.000000 7 C 3.445798 0.000000 8 H 4.191598 1.072123 0.000000 9 C 2.917627 1.329476 2.110273 0.000000 10 H 3.359550 2.110274 2.485047 1.072119 0.000000 11 H 2.626031 3.336769 4.262783 2.177363 2.494250 12 H 4.365055 2.177419 2.494414 3.336779 4.262825 13 C 3.613846 2.889248 3.924898 2.505009 3.395694 14 H 3.791426 3.854164 4.912849 3.426884 4.280306 15 H 4.480485 3.323240 4.247650 2.830357 3.517621 16 C 4.123670 2.504660 3.395284 2.888801 3.924385 17 H 4.506643 3.426828 4.279981 3.854416 4.913025 18 H 5.083134 2.828833 3.515970 3.321261 4.245380 19 C 3.247112 3.887412 4.664380 4.263220 5.242273 20 O 4.378331 4.589623 5.229073 5.197101 6.201246 21 O 3.196907 4.559722 5.492226 4.559532 5.491887 22 C 2.171112 4.263727 5.242688 3.887700 4.664324 23 O 2.802652 5.198048 6.201966 4.590414 5.229365 11 12 13 14 15 11 H 0.000000 12 H 4.808683 0.000000 13 C 2.203406 3.514317 0.000000 14 H 2.516947 4.193553 1.080951 0.000000 15 H 2.526493 4.165521 1.083594 1.740392 0.000000 16 C 3.514316 2.203445 1.558710 2.194816 2.174277 17 H 4.194719 2.516538 2.194847 2.340931 2.891861 18 H 4.164307 2.526981 2.174291 2.892787 2.279651 19 C 4.453742 2.959145 3.526164 3.444665 4.583439 20 O 5.581337 3.105991 4.392952 4.311667 5.386067 21 O 4.057799 4.058494 3.317721 2.838785 4.357796 22 C 2.959296 4.454638 2.974964 2.546154 3.970224 23 O 3.106991 5.582657 3.513771 2.854226 4.339847 16 17 18 19 20 16 C 0.000000 17 H 1.080950 0.000000 18 H 1.083614 1.740434 0.000000 19 C 2.974658 2.547281 3.970564 0.000000 20 O 3.512044 2.852984 4.339095 1.190911 0.000000 21 O 3.319066 2.842316 4.359681 1.390644 2.258260 22 C 3.528463 3.449109 4.585651 2.304753 3.424494 23 O 4.396213 4.317038 5.389364 3.424454 4.472828 21 22 23 21 O 0.000000 22 C 1.390733 0.000000 23 O 2.258338 1.190902 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276712 0.741680 -1.016646 2 6 0 -1.249493 1.330636 0.028467 3 6 0 -1.247408 -1.332033 0.030649 4 6 0 0.277646 -0.742725 -1.015949 5 1 0 0.176384 1.263603 -1.948481 6 1 0 0.177717 -1.265540 -1.947332 7 6 0 -2.369049 0.662603 -0.655138 8 1 0 -3.096867 1.239350 -1.190947 9 6 0 -2.368085 -0.666872 -0.653875 10 1 0 -3.094990 -1.245696 -1.188674 11 1 0 -1.212925 -2.405083 -0.033280 12 1 0 -1.216407 2.403597 -0.037474 13 6 0 -0.992797 -0.778662 1.436856 14 1 0 -0.066368 -1.168130 1.834974 15 1 0 -1.789742 -1.139797 2.076104 16 6 0 -0.995029 0.780045 1.435699 17 1 0 -0.070315 1.172798 1.834575 18 1 0 -1.793997 1.139848 2.073203 19 6 0 1.460503 1.153058 -0.201315 20 8 0 1.883925 2.237546 0.049421 21 8 0 2.034515 0.001338 0.325889 22 6 0 1.462582 -1.151694 -0.200939 23 8 0 1.888311 -2.235280 0.049749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342023 0.8862767 0.6710577 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6736818418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.651212251 A.U. after 10 cycles Convg = 0.3481D-08 -V/T = 2.0027 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 0.062898304 0.002058637 0.002364858 2 6 -0.062916764 -0.002066257 -0.002397687 3 6 -0.050113406 -0.038067888 -0.002166425 4 6 0.050052711 0.038050033 0.002217320 5 1 0.000001139 -0.000001301 -0.000009452 6 1 0.000021520 0.000019983 -0.000007607 7 6 0.000012277 0.000078150 -0.000000432 8 1 -0.000010427 -0.000011423 -0.000005346 9 6 0.000041171 -0.000064524 -0.000011273 10 1 -0.000006046 0.000004593 -0.000005566 11 1 -0.000009501 -0.000001963 -0.000001086 12 1 0.000008675 -0.000003890 0.000005852 13 6 0.000009188 -0.000041788 -0.000003710 14 1 0.000005719 0.000000127 0.000002150 15 1 0.000004587 0.000008597 -0.000015370 16 6 0.000007580 0.000032393 0.000030986 17 1 -0.000008479 -0.000006796 -0.000000435 18 1 -0.000001567 -0.000000523 0.000002538 19 6 -0.000008548 -0.000004511 -0.000006748 20 8 0.000008007 -0.000025392 0.000002711 21 8 -0.000009186 0.000042787 0.000020270 22 6 0.000013522 -0.000013960 -0.000021563 23 8 -0.000000477 0.000014919 0.000006017 ------------------------------------------------------------------- Cartesian Forces: Max 0.062916764 RMS 0.015159917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061437972 RMS 0.006953468 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 19 20 DE= -5.34D-07 DEPred=-4.54D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.23D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00496 0.00714 0.01482 0.01687 Eigenvalues --- 0.01856 0.01973 0.02816 0.02986 0.03141 Eigenvalues --- 0.03588 0.03721 0.03847 0.03979 0.04887 Eigenvalues --- 0.04970 0.05024 0.05217 0.05489 0.05761 Eigenvalues --- 0.06157 0.07029 0.07607 0.08147 0.08259 Eigenvalues --- 0.08811 0.08944 0.09643 0.10179 0.11537 Eigenvalues --- 0.11957 0.14582 0.15067 0.15940 0.19167 Eigenvalues --- 0.19611 0.20617 0.23895 0.24795 0.26238 Eigenvalues --- 0.26360 0.27004 0.27341 0.27623 0.28898 Eigenvalues --- 0.28983 0.30340 0.31445 0.31467 0.31538 Eigenvalues --- 0.31592 0.31631 0.32705 0.37082 0.37224 Eigenvalues --- 0.37256 0.37451 0.39424 0.56311 0.91443 Eigenvalues --- 0.984951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.44665573D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25051 -0.11122 -0.27412 0.07411 0.06073 Iteration 1 RMS(Cart)= 0.00062990 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06143 0.00000 0.00000 0.00000 3.66842 R2 2.80512 0.00483 -0.00005 0.00003 -0.00002 2.80510 R3 2.02720 0.00001 -0.00002 0.00004 0.00002 2.02722 R4 2.82535 -0.00004 -0.00002 0.00005 0.00004 2.82539 R5 2.78181 -0.00115 -0.00008 0.00013 0.00005 2.78185 R6 2.03239 0.00001 0.00000 0.00002 0.00002 2.03241 R7 2.89579 -0.00087 0.00004 0.00006 0.00009 2.89588 R8 3.66843 -0.06144 0.00000 0.00000 0.00000 3.66843 R9 2.78177 -0.00114 0.00001 0.00005 0.00006 2.78182 R10 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 R11 2.89595 -0.00089 -0.00004 0.00001 -0.00002 2.89592 R12 2.02721 0.00000 -0.00002 0.00002 0.00000 2.02721 R13 2.82548 -0.00008 -0.00007 -0.00002 -0.00009 2.82539 R14 2.02602 0.00000 0.00000 0.00001 0.00001 2.02603 R15 2.51235 -0.00263 -0.00002 -0.00006 -0.00009 2.51226 R16 2.02601 0.00001 0.00000 0.00002 0.00002 2.02603 R17 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R18 2.04770 0.00001 0.00002 0.00000 0.00002 2.04772 R19 2.94553 -0.00249 -0.00011 -0.00003 -0.00013 2.94540 R20 2.04270 0.00001 -0.00002 0.00003 0.00001 2.04271 R21 2.04773 0.00000 0.00001 -0.00001 -0.00001 2.04773 R22 2.25050 0.00003 -0.00004 0.00006 0.00002 2.25051 R23 2.62794 0.00022 0.00000 0.00021 0.00020 2.62814 R24 2.62810 0.00017 0.00005 -0.00014 -0.00009 2.62801 R25 2.25048 0.00001 -0.00001 0.00001 0.00001 2.25049 A1 1.87930 0.00311 -0.00015 -0.00003 -0.00018 1.87912 A2 1.81988 -0.00119 0.00011 -0.00004 0.00007 1.81995 A3 1.81875 -0.00122 0.00005 0.00000 0.00005 1.81881 A4 2.07944 -0.00058 0.00005 0.00000 0.00005 2.07949 A5 1.84876 -0.00070 0.00001 -0.00007 -0.00007 1.84869 A6 1.99751 0.00071 -0.00008 0.00014 0.00006 1.99757 A7 1.78262 -0.00125 -0.00013 0.00010 -0.00002 1.78259 A8 1.81881 0.00188 0.00005 0.00000 0.00005 1.81886 A9 1.82848 -0.00116 -0.00005 -0.00004 -0.00008 1.82840 A10 2.03494 -0.00087 -0.00001 0.00000 -0.00001 2.03493 A11 1.97110 0.00226 0.00019 -0.00001 0.00018 1.97128 A12 1.99287 -0.00101 -0.00008 -0.00005 -0.00012 1.99275 A13 1.78258 -0.00125 0.00002 0.00001 0.00003 1.78261 A14 1.81898 0.00188 -0.00006 -0.00005 -0.00011 1.81887 A15 1.82820 -0.00115 0.00012 0.00006 0.00019 1.82839 A16 2.03487 -0.00087 0.00005 -0.00001 0.00004 2.03491 A17 1.97145 0.00226 -0.00014 -0.00004 -0.00018 1.97127 A18 1.99269 -0.00100 0.00003 0.00003 0.00006 1.99275 A19 1.87898 0.00312 0.00012 0.00002 0.00014 1.87912 A20 2.07933 -0.00058 0.00011 0.00004 0.00015 2.07948 A21 1.84864 -0.00069 0.00002 0.00007 0.00009 1.84872 A22 1.82034 -0.00120 -0.00026 -0.00013 -0.00040 1.81994 A23 1.81902 -0.00124 -0.00008 -0.00013 -0.00022 1.81880 A24 1.99739 0.00070 0.00006 0.00011 0.00017 1.99756 A25 2.09931 0.00071 -0.00004 -0.00003 -0.00007 2.09924 A26 2.04071 -0.00141 0.00000 0.00000 0.00001 2.04072 A27 2.13994 0.00061 0.00001 0.00002 0.00003 2.13998 A28 2.04076 -0.00141 -0.00002 -0.00003 -0.00005 2.04071 A29 2.09922 0.00072 0.00006 -0.00005 0.00001 2.09923 A30 2.13995 0.00060 -0.00002 0.00007 0.00004 2.13999 A31 1.92863 0.00050 0.00002 0.00002 0.00004 1.92867 A32 1.87422 0.00037 -0.00013 -0.00008 -0.00021 1.87401 A33 1.93925 -0.00139 -0.00005 0.00005 0.00000 1.93926 A34 1.86813 -0.00022 0.00005 0.00001 0.00006 1.86819 A35 1.94099 -0.00056 0.00006 -0.00001 0.00004 1.94104 A36 1.90992 0.00140 0.00005 0.00002 0.00006 1.90998 A37 1.93930 -0.00141 0.00004 -0.00007 -0.00002 1.93928 A38 1.92877 0.00050 -0.00009 0.00003 -0.00007 1.92870 A39 1.87394 0.00039 0.00011 -0.00005 0.00006 1.87400 A40 1.94104 -0.00055 -0.00005 0.00005 0.00000 1.94104 A41 1.90992 0.00140 0.00006 -0.00001 0.00004 1.90996 A42 1.86817 -0.00023 -0.00006 0.00005 -0.00001 1.86816 A43 2.27429 -0.00023 0.00003 -0.00004 -0.00001 2.27428 A44 1.88145 0.00039 -0.00003 -0.00001 -0.00003 1.88142 A45 2.12658 -0.00014 0.00000 0.00004 0.00004 2.12662 A46 1.95334 0.00048 -0.00002 -0.00003 -0.00005 1.95329 A47 1.88139 0.00040 0.00002 0.00001 0.00003 1.88143 A48 2.27434 -0.00023 -0.00004 0.00002 -0.00002 2.27432 A49 2.12659 -0.00016 0.00002 -0.00004 -0.00002 2.12657 D1 -0.98248 -0.00082 -0.00075 0.00026 -0.00049 -0.98297 D2 -3.10811 -0.00008 -0.00070 0.00022 -0.00048 -3.10859 D3 1.07635 0.00072 -0.00061 0.00028 -0.00033 1.07602 D4 1.24244 -0.00046 -0.00071 0.00022 -0.00049 1.24195 D5 -0.88319 0.00027 -0.00066 0.00017 -0.00048 -0.88368 D6 -2.98192 0.00108 -0.00057 0.00024 -0.00033 -2.98225 D7 -2.94065 -0.00074 -0.00072 0.00036 -0.00036 -2.94101 D8 1.21691 0.00000 -0.00067 0.00031 -0.00036 1.21655 D9 -0.88182 0.00080 -0.00058 0.00038 -0.00021 -0.88203 D10 -0.00054 -0.00001 0.00086 -0.00029 0.00056 0.00002 D11 2.06427 0.00054 0.00068 -0.00043 0.00026 2.06452 D12 -1.93843 0.00037 0.00089 -0.00018 0.00072 -1.93772 D13 -2.06508 -0.00055 0.00080 -0.00021 0.00058 -2.06449 D14 -0.00027 -0.00001 0.00062 -0.00035 0.00028 0.00001 D15 2.28022 -0.00017 0.00083 -0.00010 0.00074 2.28095 D16 1.93724 -0.00037 0.00086 -0.00034 0.00052 1.93776 D17 -2.28114 0.00017 0.00068 -0.00047 0.00021 -2.28093 D18 -0.00065 0.00001 0.00089 -0.00022 0.00067 0.00002 D19 -1.19857 0.00185 -0.00084 0.00006 -0.00078 -1.19936 D20 1.89801 0.00225 -0.00088 0.00002 -0.00085 1.89716 D21 3.10453 -0.00083 -0.00070 0.00012 -0.00058 3.10395 D22 -0.08207 -0.00042 -0.00074 0.00009 -0.00065 -0.08272 D23 0.77769 0.00002 -0.00072 0.00008 -0.00064 0.77704 D24 -2.40892 0.00042 -0.00075 0.00004 -0.00071 -2.40963 D25 -1.96192 -0.00111 0.00028 0.00015 0.00043 -1.96149 D26 1.09580 -0.00227 0.00000 0.00000 0.00000 1.09580 D27 0.00783 -0.00002 0.00025 0.00022 0.00047 0.00830 D28 3.06556 -0.00118 -0.00003 0.00007 0.00004 3.06559 D29 2.36711 -0.00001 0.00033 0.00014 0.00046 2.36758 D30 -0.85835 -0.00116 0.00005 -0.00001 0.00003 -0.85832 D31 -1.11643 0.00234 -0.00081 -0.00006 -0.00087 -1.11730 D32 1.04705 0.00100 -0.00092 -0.00002 -0.00094 1.04611 D33 3.07880 0.00121 -0.00098 0.00003 -0.00095 3.07785 D34 0.80938 0.00124 -0.00091 0.00004 -0.00087 0.80851 D35 2.97285 -0.00011 -0.00101 0.00008 -0.00093 2.97192 D36 -1.27858 0.00011 -0.00107 0.00012 -0.00095 -1.27953 D37 -3.09506 0.00127 -0.00081 -0.00001 -0.00082 -3.09589 D38 -0.93159 -0.00007 -0.00091 0.00003 -0.00089 -0.93247 D39 1.10016 0.00014 -0.00097 0.00007 -0.00090 1.09926 D40 0.98336 0.00082 -0.00067 0.00025 -0.00042 0.98294 D41 -1.24152 0.00046 -0.00072 0.00027 -0.00045 -1.24196 D42 2.94138 0.00075 -0.00064 0.00027 -0.00036 2.94102 D43 3.10896 0.00008 -0.00063 0.00022 -0.00041 3.10855 D44 0.88409 -0.00028 -0.00068 0.00025 -0.00044 0.88365 D45 -1.21620 0.00001 -0.00060 0.00024 -0.00035 -1.21655 D46 -1.07574 -0.00072 -0.00057 0.00026 -0.00031 -1.07605 D47 2.98257 -0.00108 -0.00062 0.00029 -0.00034 2.98223 D48 0.88228 -0.00078 -0.00054 0.00028 -0.00025 0.88203 D49 -1.09572 0.00227 -0.00010 0.00004 -0.00006 -1.09578 D50 1.96160 0.00111 0.00007 -0.00016 -0.00010 1.96151 D51 -3.06562 0.00119 -0.00006 0.00010 0.00004 -3.06558 D52 -0.00830 0.00003 0.00010 -0.00010 0.00000 -0.00829 D53 0.85824 0.00116 0.00000 0.00010 0.00010 0.85835 D54 -2.36762 0.00000 0.00016 -0.00010 0.00007 -2.36755 D55 -1.04512 -0.00100 -0.00090 -0.00007 -0.00097 -1.04609 D56 -3.07691 -0.00121 -0.00090 -0.00004 -0.00094 -3.07785 D57 1.11817 -0.00235 -0.00085 -0.00004 -0.00088 1.11728 D58 -2.97089 0.00011 -0.00093 -0.00010 -0.00103 -2.97193 D59 1.28050 -0.00010 -0.00093 -0.00007 -0.00100 1.27950 D60 -0.80760 -0.00124 -0.00087 -0.00007 -0.00095 -0.80855 D61 0.93346 0.00007 -0.00088 -0.00008 -0.00096 0.93250 D62 -1.09833 -0.00014 -0.00088 -0.00005 -0.00093 -1.09926 D63 3.09675 -0.00128 -0.00083 -0.00005 -0.00088 3.09588 D64 0.08316 0.00041 -0.00075 0.00030 -0.00046 0.08270 D65 -3.10333 0.00082 -0.00078 0.00014 -0.00063 -3.10396 D66 -1.89663 -0.00227 -0.00086 0.00031 -0.00056 -1.89719 D67 1.20007 -0.00186 -0.00089 0.00016 -0.00073 1.19934 D68 2.40964 -0.00042 -0.00053 0.00050 -0.00003 2.40961 D69 -0.77684 -0.00001 -0.00055 0.00035 -0.00020 -0.77705 D70 -0.00029 0.00000 0.00036 -0.00008 0.00027 -0.00001 D71 -3.05548 0.00118 0.00018 0.00013 0.00031 -3.05517 D72 3.05532 -0.00118 0.00007 -0.00024 -0.00017 3.05515 D73 0.00013 0.00000 -0.00011 -0.00003 -0.00014 -0.00001 D74 -0.00121 0.00000 0.00124 -0.00001 0.00123 0.00001 D75 -2.15769 0.00077 0.00137 -0.00004 0.00133 -2.15636 D76 2.06517 0.00050 0.00144 -0.00012 0.00132 2.06648 D77 2.15503 -0.00076 0.00128 0.00004 0.00131 2.15634 D78 -0.00145 0.00001 0.00140 0.00001 0.00141 -0.00004 D79 -2.06178 -0.00026 0.00147 -0.00007 0.00140 -2.06038 D80 -2.06791 -0.00049 0.00140 0.00005 0.00145 -2.06646 D81 2.05880 0.00027 0.00153 0.00003 0.00155 2.06035 D82 -0.00153 0.00000 0.00160 -0.00006 0.00154 0.00001 D83 0.14203 0.00080 0.00027 0.00011 0.00038 0.14241 D84 -3.03997 0.00116 0.00024 0.00007 0.00031 -3.03965 D85 -0.14245 -0.00080 0.00031 -0.00025 0.00006 -0.14240 D86 3.03944 -0.00116 0.00033 -0.00011 0.00021 3.03965 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-6.946788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536309 -0.359478 -0.078683 2 6 0 0.402479 -0.295184 -0.005211 3 6 0 -0.489227 2.213614 -0.018693 4 6 0 -2.033437 1.039175 -0.086175 5 1 0 -1.748346 -0.993838 -0.917392 6 1 0 -2.595433 1.389389 -0.930159 7 6 0 0.729923 0.522317 -1.184843 8 1 0 1.235148 0.084152 -2.022828 9 6 0 0.284700 1.774962 -1.191568 10 1 0 0.402904 2.425697 -2.035387 11 1 0 -0.908104 3.203294 -0.060983 12 1 0 0.702306 -1.327574 -0.036630 13 6 0 0.197875 1.879153 1.309633 14 1 0 -0.471743 2.060713 2.138551 15 1 0 1.033794 2.559490 1.421810 16 6 0 0.719849 0.410535 1.317512 17 1 0 0.312234 -0.144980 2.150409 18 1 0 1.797251 0.411469 1.433346 19 6 0 -1.935044 -0.929418 1.244795 20 8 0 -1.784963 -2.024216 1.688849 21 8 0 -2.513720 0.091967 1.990513 22 6 0 -2.706894 1.242229 1.233163 23 8 0 -3.282907 2.190318 1.666287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.778629 2.662590 0.000000 4 C 1.484393 2.778625 1.941248 0.000000 5 H 1.072756 2.438492 3.561010 2.214801 0.000000 6 H 2.214789 3.561010 2.438487 1.072753 2.529326 7 C 2.671509 1.472093 2.388874 3.018339 2.917546 8 H 3.414305 2.215403 3.394795 3.917441 3.359358 9 C 3.018347 2.388894 1.472078 2.671523 3.445969 10 H 3.917453 3.394820 2.215386 3.414327 4.191779 11 H 3.617776 3.736320 1.075506 2.439349 4.365245 12 H 2.439339 1.075506 3.736320 3.617768 2.625418 13 C 3.153773 2.549199 1.532456 2.762715 4.123287 14 H 3.450616 3.303064 2.162726 2.903762 4.505418 15 H 4.168607 3.253323 2.124682 3.740760 5.083141 16 C 2.762703 1.532435 2.549196 3.153745 3.613730 17 H 2.903786 2.162731 3.303076 3.450609 3.791828 18 H 3.740751 2.124663 3.253325 4.168589 4.480192 19 C 1.495131 2.725579 3.683128 2.378344 2.171188 20 O 2.440769 3.262560 4.749087 3.549199 2.802769 21 O 2.332533 3.554858 3.554837 2.332490 3.196980 22 C 2.378377 3.683125 2.725578 1.495134 3.247106 23 O 3.549223 4.749073 3.262568 2.440784 4.378256 6 7 8 9 10 6 H 0.000000 7 C 3.445964 0.000000 8 H 4.191768 1.072128 0.000000 9 C 2.917561 1.329431 2.110257 0.000000 10 H 3.359388 2.110265 2.485080 1.072128 0.000000 11 H 2.625414 3.336740 4.262794 2.177415 2.494328 12 H 4.365245 2.177442 2.494368 3.336766 4.262830 13 C 3.613738 2.889029 3.924698 2.504875 3.395572 14 H 3.791796 3.854298 4.912977 3.426886 4.280185 15 H 4.480199 3.322206 4.246572 2.829553 3.516836 16 C 4.123260 2.504870 3.395574 2.889030 3.924699 17 H 4.505410 3.426902 4.280208 3.854315 4.912992 18 H 5.083125 2.829557 3.516850 3.322213 4.246579 19 C 3.247061 3.887509 4.664204 4.263425 5.242365 20 O 4.378215 4.589944 5.229037 5.197505 6.201485 21 O 3.196922 4.559529 5.491901 4.559525 5.491891 22 C 2.171185 4.263418 5.242357 3.887513 4.664210 23 O 2.802791 5.197497 6.201478 4.589954 5.229053 11 12 13 14 15 11 H 0.000000 12 H 4.808616 0.000000 13 C 2.203436 3.514253 0.000000 14 H 2.516714 4.194079 1.080952 0.000000 15 H 2.526683 4.164878 1.083607 1.740442 0.000000 16 C 3.514254 2.203414 1.558639 2.194786 2.174270 17 H 4.194094 2.516710 2.194788 2.340906 2.892346 18 H 4.164884 2.526659 2.174260 2.892344 2.279692 19 C 4.454096 2.959086 3.527268 3.446873 4.584519 20 O 5.581904 3.106299 4.394512 4.314328 5.387677 21 O 4.057955 4.057983 3.318189 2.840343 4.358549 22 C 2.959093 4.454089 2.974760 2.546673 3.970329 23 O 3.106328 5.581883 3.512815 2.853503 4.339351 16 17 18 19 20 16 C 0.000000 17 H 1.080956 0.000000 18 H 1.083612 1.740429 0.000000 19 C 2.974764 2.546711 3.970335 0.000000 20 O 3.512832 2.853559 4.339367 1.190920 0.000000 21 O 3.318190 2.840374 4.358553 1.390751 2.258388 22 C 3.527236 3.446857 4.584491 2.304764 3.424510 23 O 4.394466 4.314282 5.387632 3.424492 4.472878 21 22 23 21 O 0.000000 22 C 1.390683 0.000000 23 O 2.258284 1.190907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277183 0.742222 -1.016370 2 6 0 -1.248381 1.331297 0.029610 3 6 0 -1.248387 -1.331293 0.029551 4 6 0 0.277195 -0.742171 -1.016384 5 1 0 0.176841 1.264704 -1.947901 6 1 0 0.176866 -1.264622 -1.947930 7 6 0 -2.368561 0.664722 -0.654446 8 1 0 -3.095804 1.242550 -1.189882 9 6 0 -2.368566 -0.664709 -0.654467 10 1 0 -3.095810 -1.242530 -1.189910 11 1 0 -1.214577 -2.404304 -0.035390 12 1 0 -1.214560 2.404311 -0.035281 13 6 0 -0.993827 -0.779345 1.436311 14 1 0 -0.068247 -1.170488 1.834764 15 1 0 -1.791809 -1.139880 2.074624 16 6 0 -0.993816 0.779294 1.436325 17 1 0 -0.068242 1.170418 1.834823 18 1 0 -1.791794 1.139812 2.074660 19 6 0 1.461511 1.152386 -0.201171 20 8 0 1.886040 2.236451 0.049561 21 8 0 2.034411 -0.000040 0.325981 22 6 0 1.461508 -1.152379 -0.201179 23 8 0 1.886048 -2.236426 0.049552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341831 0.8863119 0.6710847 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.6786465273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.651212321 A.U. after 8 cycles Convg = 0.9394D-08 -V/T = 2.0027 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 0.062867709 0.002083565 0.002386466 2 6 -0.062884534 -0.002089443 -0.002388139 3 6 -0.050087896 -0.038083570 -0.002180878 4 6 0.050074060 0.038096952 0.002182322 5 1 0.000000654 0.000003839 0.000002634 6 1 0.000001973 -0.000000708 -0.000000010 7 6 0.000006032 0.000001122 0.000000560 8 1 -0.000000342 -0.000003206 0.000001984 9 6 0.000005925 -0.000004199 -0.000000788 10 1 -0.000001905 0.000000250 0.000000768 11 1 -0.000000694 -0.000000437 0.000000940 12 1 0.000000108 0.000000620 -0.000001896 13 6 -0.000002115 -0.000000099 -0.000006421 14 1 0.000002063 0.000001701 0.000001355 15 1 0.000001419 -0.000000541 0.000001051 16 6 0.000009998 0.000004152 0.000008030 17 1 0.000000427 0.000000342 -0.000002581 18 1 -0.000000999 0.000001105 -0.000000269 19 6 0.000001209 -0.000002282 0.000008622 20 8 -0.000005912 0.000013366 0.000002419 21 8 0.000017315 -0.000041861 -0.000007086 22 6 0.000005403 -0.000004202 -0.000009557 23 8 -0.000009900 0.000023535 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.062884534 RMS 0.015158289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061425709 RMS 0.006952447 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 19 20 21 DE= -7.00D-08 DEPred=-6.95D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 0 1 -1 1 -1 1 0 0 -1 -1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00031 0.00482 0.00713 0.01485 0.01678 Eigenvalues --- 0.01846 0.01957 0.02819 0.02993 0.03119 Eigenvalues --- 0.03531 0.03721 0.03823 0.03971 0.04861 Eigenvalues --- 0.04966 0.05029 0.05197 0.05474 0.05772 Eigenvalues --- 0.06153 0.07000 0.07586 0.08181 0.08268 Eigenvalues --- 0.08819 0.09004 0.09683 0.10138 0.11671 Eigenvalues --- 0.11884 0.14472 0.15148 0.15935 0.19144 Eigenvalues --- 0.19559 0.21664 0.23884 0.24928 0.26274 Eigenvalues --- 0.26682 0.27130 0.27352 0.27725 0.28707 Eigenvalues --- 0.28975 0.30520 0.31436 0.31473 0.31558 Eigenvalues --- 0.31596 0.31635 0.33007 0.37095 0.37219 Eigenvalues --- 0.37265 0.37569 0.39561 0.56315 0.92159 Eigenvalues --- 0.980541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.44568763D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86426 0.20144 -0.03015 -0.07313 0.03758 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06142 0.00000 0.00000 0.00000 3.66842 R2 2.80510 0.00483 -0.00001 0.00002 0.00001 2.80510 R3 2.02722 0.00000 -0.00001 0.00000 -0.00001 2.02721 R4 2.82539 -0.00006 -0.00001 0.00001 0.00000 2.82539 R5 2.78185 -0.00117 -0.00003 0.00002 0.00000 2.78185 R6 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 R7 2.89588 -0.00088 -0.00001 0.00003 0.00003 2.89591 R8 3.66843 -0.06143 0.00000 0.00000 0.00000 3.66843 R9 2.78182 -0.00116 -0.00001 0.00003 0.00002 2.78185 R10 2.03241 0.00000 0.00000 0.00000 0.00000 2.03241 R11 2.89592 -0.00089 0.00000 0.00000 0.00000 2.89592 R12 2.02721 0.00000 0.00000 0.00000 0.00000 2.02721 R13 2.82539 -0.00006 -0.00001 -0.00001 -0.00002 2.82537 R14 2.02603 0.00000 0.00000 0.00000 0.00000 2.02603 R15 2.51226 -0.00257 0.00000 0.00000 0.00000 2.51226 R16 2.02603 0.00000 0.00000 0.00000 0.00000 2.02603 R17 2.04270 0.00000 0.00000 0.00000 0.00000 2.04270 R18 2.04772 0.00000 0.00000 0.00000 0.00000 2.04772 R19 2.94540 -0.00246 -0.00001 0.00000 0.00000 2.94540 R20 2.04271 0.00000 -0.00001 0.00000 0.00000 2.04271 R21 2.04773 0.00000 0.00000 -0.00001 0.00000 2.04773 R22 2.25051 -0.00001 -0.00001 0.00000 -0.00001 2.25050 R23 2.62814 0.00015 -0.00004 -0.00004 -0.00008 2.62806 R24 2.62801 0.00020 0.00002 0.00007 0.00010 2.62811 R25 2.25049 0.00002 0.00000 0.00002 0.00002 2.25051 A1 1.87912 0.00312 0.00000 -0.00001 0.00000 1.87912 A2 1.81995 -0.00119 0.00001 -0.00002 -0.00001 1.81994 A3 1.81881 -0.00123 0.00000 -0.00001 -0.00001 1.81879 A4 2.07949 -0.00058 0.00001 -0.00002 -0.00001 2.07948 A5 1.84869 -0.00069 0.00001 0.00002 0.00003 1.84872 A6 1.99757 0.00070 -0.00003 0.00004 0.00001 1.99758 A7 1.78259 -0.00125 -0.00001 0.00003 0.00002 1.78261 A8 1.81886 0.00188 0.00000 0.00000 0.00000 1.81886 A9 1.82840 -0.00116 0.00000 0.00002 0.00003 1.82843 A10 2.03493 -0.00088 0.00000 -0.00001 -0.00001 2.03492 A11 1.97128 0.00226 0.00001 -0.00003 -0.00002 1.97125 A12 1.99275 -0.00101 0.00000 0.00000 0.00000 1.99275 A13 1.78261 -0.00126 -0.00001 -0.00001 -0.00001 1.78260 A14 1.81887 0.00188 0.00000 -0.00001 -0.00001 1.81886 A15 1.82839 -0.00116 0.00000 0.00005 0.00004 1.82843 A16 2.03491 -0.00087 0.00000 0.00001 0.00001 2.03492 A17 1.97127 0.00226 0.00001 -0.00004 -0.00003 1.97125 A18 1.99275 -0.00101 0.00000 0.00000 0.00000 1.99275 A19 1.87912 0.00312 -0.00001 0.00001 0.00000 1.87912 A20 2.07948 -0.00058 0.00002 0.00000 0.00001 2.07949 A21 1.84872 -0.00070 0.00000 -0.00001 -0.00002 1.84871 A22 1.81994 -0.00119 0.00000 -0.00002 -0.00002 1.81993 A23 1.81880 -0.00123 -0.00001 -0.00001 -0.00002 1.81878 A24 1.99756 0.00070 0.00000 0.00003 0.00003 1.99760 A25 2.09924 0.00072 0.00000 -0.00002 -0.00002 2.09922 A26 2.04072 -0.00141 0.00000 -0.00001 -0.00001 2.04071 A27 2.13998 0.00060 -0.00001 0.00003 0.00003 2.14001 A28 2.04071 -0.00141 0.00000 0.00000 0.00000 2.04071 A29 2.09923 0.00072 0.00001 -0.00002 -0.00001 2.09922 A30 2.13999 0.00060 -0.00001 0.00002 0.00001 2.14001 A31 1.92867 0.00050 0.00000 0.00002 0.00002 1.92869 A32 1.87401 0.00038 0.00000 -0.00001 -0.00001 1.87400 A33 1.93926 -0.00139 -0.00001 0.00001 0.00001 1.93927 A34 1.86819 -0.00023 0.00000 -0.00002 -0.00001 1.86818 A35 1.94104 -0.00056 0.00000 0.00001 0.00001 1.94105 A36 1.90998 0.00140 0.00000 -0.00001 -0.00002 1.90996 A37 1.93928 -0.00140 0.00001 -0.00002 -0.00001 1.93927 A38 1.92870 0.00050 -0.00001 0.00000 0.00000 1.92870 A39 1.87400 0.00038 0.00001 -0.00001 0.00000 1.87400 A40 1.94104 -0.00055 -0.00001 0.00002 0.00001 1.94105 A41 1.90996 0.00140 0.00001 -0.00001 0.00000 1.90996 A42 1.86816 -0.00023 -0.00001 0.00002 0.00001 1.86817 A43 2.27428 -0.00021 0.00001 0.00003 0.00003 2.27432 A44 1.88142 0.00039 0.00000 -0.00001 -0.00001 1.88141 A45 2.12662 -0.00016 -0.00001 -0.00002 -0.00003 2.12659 A46 1.95329 0.00049 0.00001 0.00000 0.00001 1.95330 A47 1.88143 0.00039 0.00000 -0.00001 -0.00001 1.88141 A48 2.27432 -0.00023 0.00000 -0.00002 -0.00003 2.27430 A49 2.12657 -0.00014 0.00001 0.00003 0.00004 2.12661 D1 -0.98297 -0.00082 -0.00004 0.00007 0.00003 -0.98293 D2 -3.10859 -0.00008 -0.00003 0.00007 0.00004 -3.10856 D3 1.07602 0.00072 -0.00004 0.00006 0.00002 1.07604 D4 1.24195 -0.00046 -0.00003 0.00003 0.00001 1.24196 D5 -0.88368 0.00028 -0.00002 0.00003 0.00001 -0.88366 D6 -2.98225 0.00108 -0.00002 0.00002 0.00000 -2.98225 D7 -2.94101 -0.00075 -0.00005 0.00006 0.00001 -2.94100 D8 1.21655 -0.00001 -0.00004 0.00006 0.00002 1.21656 D9 -0.88203 0.00079 -0.00005 0.00005 0.00000 -0.88203 D10 0.00002 0.00000 0.00004 -0.00009 -0.00005 -0.00002 D11 2.06452 0.00055 0.00005 -0.00010 -0.00006 2.06446 D12 -1.93772 0.00037 0.00005 -0.00007 -0.00002 -1.93773 D13 -2.06449 -0.00055 0.00002 -0.00005 -0.00002 -2.06451 D14 0.00001 0.00000 0.00003 -0.00006 -0.00003 -0.00003 D15 2.28095 -0.00018 0.00003 -0.00003 0.00000 2.28096 D16 1.93776 -0.00037 0.00005 -0.00010 -0.00005 1.93771 D17 -2.28093 0.00018 0.00006 -0.00012 -0.00006 -2.28099 D18 0.00002 0.00000 0.00006 -0.00008 -0.00002 -0.00001 D19 -1.19936 0.00185 0.00000 0.00002 0.00002 -1.19934 D20 1.89716 0.00227 0.00001 0.00001 0.00001 1.89717 D21 3.10395 -0.00083 -0.00001 0.00003 0.00002 3.10396 D22 -0.08272 -0.00042 0.00000 0.00002 0.00001 -0.08271 D23 0.77704 0.00002 0.00000 0.00001 0.00000 0.77705 D24 -2.40963 0.00043 0.00000 0.00000 0.00000 -2.40963 D25 -1.96149 -0.00112 0.00005 -0.00004 0.00001 -1.96148 D26 1.09580 -0.00227 -0.00001 0.00000 -0.00001 1.09579 D27 0.00830 -0.00003 0.00004 -0.00003 0.00002 0.00832 D28 3.06559 -0.00118 -0.00002 0.00001 0.00000 3.06559 D29 2.36758 -0.00001 0.00005 -0.00007 -0.00002 2.36755 D30 -0.85832 -0.00116 -0.00001 -0.00004 -0.00004 -0.85836 D31 -1.11730 0.00235 0.00000 0.00002 0.00002 -1.11728 D32 1.04611 0.00100 -0.00001 0.00003 0.00001 1.04613 D33 3.07785 0.00122 -0.00002 0.00005 0.00003 3.07787 D34 0.80851 0.00124 -0.00001 0.00006 0.00005 0.80856 D35 2.97192 -0.00011 -0.00002 0.00007 0.00004 2.97197 D36 -1.27953 0.00011 -0.00003 0.00009 0.00006 -1.27947 D37 -3.09589 0.00127 -0.00001 0.00001 0.00000 -3.09589 D38 -0.93247 -0.00007 -0.00002 0.00002 0.00000 -0.93248 D39 1.09926 0.00014 -0.00003 0.00004 0.00001 1.09927 D40 0.98294 0.00082 -0.00003 0.00007 0.00003 0.98297 D41 -1.24196 0.00046 -0.00005 0.00008 0.00003 -1.24193 D42 2.94102 0.00074 -0.00004 0.00005 0.00001 2.94102 D43 3.10855 0.00008 -0.00003 0.00007 0.00004 3.10859 D44 0.88365 -0.00028 -0.00005 0.00008 0.00003 0.88369 D45 -1.21655 0.00000 -0.00004 0.00005 0.00001 -1.21654 D46 -1.07605 -0.00072 -0.00004 0.00009 0.00005 -1.07600 D47 2.98223 -0.00108 -0.00005 0.00010 0.00005 2.98228 D48 0.88203 -0.00079 -0.00005 0.00007 0.00003 0.88206 D49 -1.09578 0.00227 -0.00002 0.00001 -0.00001 -1.09579 D50 1.96151 0.00112 -0.00001 -0.00002 -0.00002 1.96148 D51 -3.06558 0.00118 -0.00002 0.00002 0.00000 -3.06558 D52 -0.00829 0.00003 -0.00001 -0.00001 -0.00001 -0.00831 D53 0.85835 0.00116 -0.00003 0.00005 0.00002 0.85837 D54 -2.36755 0.00001 -0.00001 0.00002 0.00001 -2.36754 D55 -1.04609 -0.00100 0.00000 -0.00005 -0.00005 -1.04614 D56 -3.07785 -0.00122 0.00000 -0.00003 -0.00004 -3.07789 D57 1.11728 -0.00235 0.00000 -0.00002 -0.00002 1.11726 D58 -2.97193 0.00011 0.00001 -0.00005 -0.00005 -2.97197 D59 1.27950 -0.00010 0.00000 -0.00004 -0.00003 1.27947 D60 -0.80855 -0.00123 0.00001 -0.00002 -0.00002 -0.80857 D61 0.93250 0.00007 0.00000 -0.00003 -0.00003 0.93247 D62 -1.09926 -0.00014 -0.00001 -0.00001 -0.00002 -1.09928 D63 3.09588 -0.00127 0.00000 0.00000 0.00000 3.09587 D64 0.08270 0.00042 -0.00010 0.00012 0.00002 0.08272 D65 -3.10396 0.00083 -0.00010 0.00010 0.00001 -3.10395 D66 -1.89719 -0.00226 -0.00009 0.00012 0.00003 -1.89716 D67 1.19934 -0.00185 -0.00009 0.00010 0.00002 1.19935 D68 2.40961 -0.00043 -0.00009 0.00013 0.00004 2.40965 D69 -0.77705 -0.00002 -0.00008 0.00011 0.00003 -0.77702 D70 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 D71 -3.05517 0.00118 0.00001 0.00001 0.00002 -3.05514 D72 3.05515 -0.00118 -0.00003 0.00001 -0.00001 3.05513 D73 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 D74 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D75 -2.15636 0.00076 0.00002 -0.00002 0.00000 -2.15636 D76 2.06648 0.00050 0.00004 -0.00005 -0.00002 2.06647 D77 2.15634 -0.00076 0.00001 0.00002 0.00003 2.15636 D78 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00000 D79 -2.06038 -0.00026 0.00003 -0.00001 0.00002 -2.06036 D80 -2.06646 -0.00050 0.00001 -0.00001 0.00000 -2.06645 D81 2.06035 0.00026 0.00002 -0.00001 0.00001 2.06036 D82 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 D83 0.14241 0.00080 -0.00006 0.00006 -0.00001 0.14240 D84 -3.03965 0.00117 -0.00006 0.00005 0.00000 -3.03966 D85 -0.14240 -0.00080 0.00010 -0.00011 -0.00001 -0.14241 D86 3.03965 -0.00117 0.00010 -0.00010 0.00000 3.03965 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-6.521388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9412 -DE/DX = -0.0614 ! ! R2 R(1,4) 1.4844 -DE/DX = 0.0048 ! ! R3 R(1,5) 1.0728 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4951 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.4721 -DE/DX = -0.0012 ! ! R6 R(2,12) 1.0755 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5324 -DE/DX = -0.0009 ! ! R8 R(3,4) 1.9412 -DE/DX = -0.0614 ! ! R9 R(3,9) 1.4721 -DE/DX = -0.0012 ! ! R10 R(3,11) 1.0755 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5325 -DE/DX = -0.0009 ! ! R12 R(4,6) 1.0728 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4951 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0721 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3294 -DE/DX = -0.0026 ! ! R16 R(9,10) 1.0721 -DE/DX = 0.0 ! ! R17 R(13,14) 1.081 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0836 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5586 -DE/DX = -0.0025 ! ! R20 R(16,17) 1.081 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0836 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1909 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3908 -DE/DX = 0.0002 ! ! R24 R(21,22) 1.3907 -DE/DX = 0.0002 ! ! R25 R(22,23) 1.1909 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.6658 -DE/DX = 0.0031 ! ! A2 A(2,1,5) 104.2754 -DE/DX = -0.0012 ! ! A3 A(2,1,19) 104.2099 -DE/DX = -0.0012 ! ! A4 A(4,1,5) 119.1461 -DE/DX = -0.0006 ! ! A5 A(4,1,19) 105.9222 -DE/DX = -0.0007 ! ! A6 A(5,1,19) 114.4524 -DE/DX = 0.0007 ! ! A7 A(1,2,7) 102.135 -DE/DX = -0.0013 ! ! A8 A(1,2,12) 104.2129 -DE/DX = 0.0019 ! ! A9 A(1,2,16) 104.7594 -DE/DX = -0.0012 ! ! A10 A(7,2,12) 116.5931 -DE/DX = -0.0009 ! ! A11 A(7,2,16) 112.9458 -DE/DX = 0.0023 ! ! A12 A(12,2,16) 114.1759 -DE/DX = -0.001 ! ! A13 A(4,3,9) 102.1362 -DE/DX = -0.0013 ! ! A14 A(4,3,11) 104.2134 -DE/DX = 0.0019 ! ! A15 A(4,3,13) 104.7591 -DE/DX = -0.0012 ! ! A16 A(9,3,11) 116.5919 -DE/DX = -0.0009 ! ! A17 A(9,3,13) 112.9457 -DE/DX = 0.0023 ! ! A18 A(11,3,13) 114.1762 -DE/DX = -0.001 ! ! A19 A(1,4,3) 107.6658 -DE/DX = 0.0031 ! ! A20 A(1,4,6) 119.1454 -DE/DX = -0.0006 ! ! A21 A(1,4,22) 105.9241 -DE/DX = -0.0007 ! ! A22 A(3,4,6) 104.275 -DE/DX = -0.0012 ! ! A23 A(3,4,22) 104.2095 -DE/DX = -0.0012 ! ! A24 A(6,4,22) 114.452 -DE/DX = 0.0007 ! ! A25 A(2,7,8) 120.2774 -DE/DX = 0.0007 ! ! A26 A(2,7,9) 116.9246 -DE/DX = -0.0014 ! ! A27 A(8,7,9) 122.6118 -DE/DX = 0.0006 ! ! A28 A(3,9,7) 116.924 -DE/DX = -0.0014 ! ! A29 A(3,9,10) 120.2771 -DE/DX = 0.0007 ! ! A30 A(7,9,10) 122.6127 -DE/DX = 0.0006 ! ! A31 A(3,13,14) 110.5048 -DE/DX = 0.0005 ! ! A32 A(3,13,15) 107.3726 -DE/DX = 0.0004 ! ! A33 A(3,13,16) 111.1113 -DE/DX = -0.0014 ! ! A34 A(14,13,15) 107.0396 -DE/DX = -0.0002 ! ! A35 A(14,13,16) 111.2133 -DE/DX = -0.0006 ! ! A36 A(15,13,16) 109.4338 -DE/DX = 0.0014 ! ! A37 A(2,16,13) 111.1127 -DE/DX = -0.0014 ! ! A38 A(2,16,17) 110.5064 -DE/DX = 0.0005 ! ! A39 A(2,16,18) 107.3723 -DE/DX = 0.0004 ! ! A40 A(13,16,17) 111.2133 -DE/DX = -0.0006 ! ! A41 A(13,16,18) 109.4327 -DE/DX = 0.0014 ! ! A42 A(17,16,18) 107.0379 -DE/DX = -0.0002 ! ! A43 A(1,19,20) 130.3068 -DE/DX = -0.0002 ! ! A44 A(1,19,21) 107.7972 -DE/DX = 0.0004 ! ! A45 A(20,19,21) 121.8462 -DE/DX = -0.0002 ! ! A46 A(19,21,22) 111.9154 -DE/DX = 0.0005 ! ! A47 A(4,22,21) 107.7977 -DE/DX = 0.0004 ! ! A48 A(4,22,23) 130.3092 -DE/DX = -0.0002 ! ! A49 A(21,22,23) 121.8433 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -56.3198 -DE/DX = -0.0008 ! ! D2 D(4,1,2,12) -178.1093 -DE/DX = -0.0001 ! ! D3 D(4,1,2,16) 61.6513 -DE/DX = 0.0007 ! ! D4 D(5,1,2,7) 71.1587 -DE/DX = -0.0005 ! ! D5 D(5,1,2,12) -50.6309 -DE/DX = 0.0003 ! ! D6 D(5,1,2,16) -170.8703 -DE/DX = 0.0011 ! ! D7 D(19,1,2,7) -168.5075 -DE/DX = -0.0007 ! ! D8 D(19,1,2,12) 69.703 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -50.5365 -DE/DX = 0.0008 ! ! D10 D(2,1,4,3) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 118.2884 -DE/DX = 0.0005 ! ! D12 D(2,1,4,22) -111.0229 -DE/DX = 0.0004 ! ! D13 D(5,1,4,3) -118.2867 -DE/DX = -0.0006 ! ! D14 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) 130.689 -DE/DX = -0.0002 ! ! D16 D(19,1,4,3) 111.0252 -DE/DX = -0.0004 ! ! D17 D(19,1,4,6) -130.6878 -DE/DX = 0.0002 ! ! D18 D(19,1,4,22) 0.0009 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) -68.7181 -DE/DX = 0.0019 ! ! D20 D(2,1,19,21) 108.6991 -DE/DX = 0.0023 ! ! D21 D(4,1,19,20) 177.8431 -DE/DX = -0.0008 ! ! D22 D(4,1,19,21) -4.7397 -DE/DX = -0.0004 ! ! D23 D(5,1,19,20) 44.5214 -DE/DX = 0.0 ! ! D24 D(5,1,19,21) -138.0615 -DE/DX = 0.0004 ! ! D25 D(1,2,7,8) -112.385 -DE/DX = -0.0011 ! ! D26 D(1,2,7,9) 62.7849 -DE/DX = -0.0023 ! ! D27 D(12,2,7,8) 0.4757 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 175.6456 -DE/DX = -0.0012 ! ! D29 D(16,2,7,8) 135.6522 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -49.1779 -DE/DX = -0.0012 ! ! D31 D(1,2,16,13) -64.0166 -DE/DX = 0.0023 ! ! D32 D(1,2,16,17) 59.9379 -DE/DX = 0.001 ! ! D33 D(1,2,16,18) 176.3477 -DE/DX = 0.0012 ! ! D34 D(7,2,16,13) 46.3242 -DE/DX = 0.0012 ! ! D35 D(7,2,16,17) 170.2787 -DE/DX = -0.0001 ! ! D36 D(7,2,16,18) -73.3115 -DE/DX = 0.0001 ! ! D37 D(12,2,16,13) -177.3813 -DE/DX = 0.0013 ! ! D38 D(12,2,16,17) -53.4268 -DE/DX = -0.0001 ! ! D39 D(12,2,16,18) 62.983 -DE/DX = 0.0001 ! ! D40 D(9,3,4,1) 56.3181 -DE/DX = 0.0008 ! ! D41 D(9,3,4,6) -71.1592 -DE/DX = 0.0005 ! ! D42 D(9,3,4,22) 168.5077 -DE/DX = 0.0007 ! ! D43 D(11,3,4,1) 178.107 -DE/DX = 0.0001 ! ! D44 D(11,3,4,6) 50.6297 -DE/DX = -0.0003 ! ! D45 D(11,3,4,22) -69.7033 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -61.6533 -DE/DX = -0.0007 ! ! D47 D(13,3,4,6) 170.8694 -DE/DX = -0.0011 ! ! D48 D(13,3,4,22) 50.5364 -DE/DX = -0.0008 ! ! D49 D(4,3,9,7) -62.7835 -DE/DX = 0.0023 ! ! D50 D(4,3,9,10) 112.3862 -DE/DX = 0.0011 ! ! D51 D(11,3,9,7) -175.6449 -DE/DX = 0.0012 ! ! D52 D(11,3,9,10) -0.4752 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 49.1796 -DE/DX = 0.0012 ! ! D54 D(13,3,9,10) -135.6507 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -59.9368 -DE/DX = -0.001 ! ! D56 D(4,3,13,15) -176.348 -DE/DX = -0.0012 ! ! D57 D(4,3,13,16) 64.0156 -DE/DX = -0.0023 ! ! D58 D(9,3,13,14) -170.2788 -DE/DX = 0.0001 ! ! D59 D(9,3,13,15) 73.31 -DE/DX = -0.0001 ! ! D60 D(9,3,13,16) -46.3264 -DE/DX = -0.0012 ! ! D61 D(11,3,13,14) 53.4284 -DE/DX = 0.0001 ! ! D62 D(11,3,13,15) -62.9829 -DE/DX = -0.0001 ! ! D63 D(11,3,13,16) 177.3807 -DE/DX = -0.0013 ! ! D64 D(1,4,22,21) 4.7384 -DE/DX = 0.0004 ! ! D65 D(1,4,22,23) -177.8437 -DE/DX = 0.0008 ! ! D66 D(3,4,22,21) -108.701 -DE/DX = -0.0023 ! ! D67 D(3,4,22,23) 68.7169 -DE/DX = -0.0019 ! ! D68 D(6,4,22,21) 138.0604 -DE/DX = -0.0004 ! ! D69 D(6,4,22,23) -44.5216 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) -175.0482 -DE/DX = 0.0012 ! ! D72 D(8,7,9,3) 175.047 -DE/DX = -0.0012 ! ! D73 D(8,7,9,10) -0.0004 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0008 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) -123.5505 -DE/DX = 0.0008 ! ! D76 D(3,13,16,18) 118.4007 -DE/DX = 0.0005 ! ! D77 D(14,13,16,2) 123.5491 -DE/DX = -0.0008 ! ! D78 D(14,13,16,17) -0.0022 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) -118.051 -DE/DX = -0.0003 ! ! D80 D(15,13,16,2) -118.3993 -DE/DX = -0.0005 ! ! D81 D(15,13,16,17) 118.0494 -DE/DX = 0.0003 ! ! D82 D(15,13,16,18) 0.0006 -DE/DX = 0.0 ! ! D83 D(1,19,21,22) 8.1593 -DE/DX = 0.0008 ! ! D84 D(20,19,21,22) -174.1592 -DE/DX = 0.0012 ! ! D85 D(19,21,22,4) -8.1587 -DE/DX = -0.0008 ! ! D86 D(19,21,22,23) 174.1591 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536309 -0.359478 -0.078683 2 6 0 0.402479 -0.295184 -0.005211 3 6 0 -0.489227 2.213614 -0.018693 4 6 0 -2.033437 1.039175 -0.086175 5 1 0 -1.748346 -0.993838 -0.917392 6 1 0 -2.595433 1.389389 -0.930159 7 6 0 0.729923 0.522317 -1.184843 8 1 0 1.235148 0.084152 -2.022828 9 6 0 0.284700 1.774962 -1.191568 10 1 0 0.402904 2.425697 -2.035387 11 1 0 -0.908104 3.203294 -0.060983 12 1 0 0.702306 -1.327574 -0.036630 13 6 0 0.197875 1.879153 1.309633 14 1 0 -0.471743 2.060713 2.138551 15 1 0 1.033794 2.559490 1.421810 16 6 0 0.719849 0.410535 1.317512 17 1 0 0.312234 -0.144980 2.150409 18 1 0 1.797251 0.411469 1.433346 19 6 0 -1.935044 -0.929418 1.244795 20 8 0 -1.784963 -2.024216 1.688849 21 8 0 -2.513720 0.091967 1.990513 22 6 0 -2.706894 1.242229 1.233163 23 8 0 -3.282907 2.190318 1.666287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.778629 2.662590 0.000000 4 C 1.484393 2.778625 1.941248 0.000000 5 H 1.072756 2.438492 3.561010 2.214801 0.000000 6 H 2.214789 3.561010 2.438487 1.072753 2.529326 7 C 2.671509 1.472093 2.388874 3.018339 2.917546 8 H 3.414305 2.215403 3.394795 3.917441 3.359358 9 C 3.018347 2.388894 1.472078 2.671523 3.445969 10 H 3.917453 3.394820 2.215386 3.414327 4.191779 11 H 3.617776 3.736320 1.075506 2.439349 4.365245 12 H 2.439339 1.075506 3.736320 3.617768 2.625418 13 C 3.153773 2.549199 1.532456 2.762715 4.123287 14 H 3.450616 3.303064 2.162726 2.903762 4.505418 15 H 4.168607 3.253323 2.124682 3.740760 5.083141 16 C 2.762703 1.532435 2.549196 3.153745 3.613730 17 H 2.903786 2.162731 3.303076 3.450609 3.791828 18 H 3.740751 2.124663 3.253325 4.168589 4.480192 19 C 1.495131 2.725579 3.683128 2.378344 2.171188 20 O 2.440769 3.262560 4.749087 3.549199 2.802769 21 O 2.332533 3.554858 3.554837 2.332490 3.196980 22 C 2.378377 3.683125 2.725578 1.495134 3.247106 23 O 3.549223 4.749073 3.262568 2.440784 4.378256 6 7 8 9 10 6 H 0.000000 7 C 3.445964 0.000000 8 H 4.191768 1.072128 0.000000 9 C 2.917561 1.329431 2.110257 0.000000 10 H 3.359388 2.110265 2.485080 1.072128 0.000000 11 H 2.625414 3.336740 4.262794 2.177415 2.494328 12 H 4.365245 2.177442 2.494368 3.336766 4.262830 13 C 3.613738 2.889029 3.924698 2.504875 3.395572 14 H 3.791796 3.854298 4.912977 3.426886 4.280185 15 H 4.480199 3.322206 4.246572 2.829553 3.516836 16 C 4.123260 2.504870 3.395574 2.889030 3.924699 17 H 4.505410 3.426902 4.280208 3.854315 4.912992 18 H 5.083125 2.829557 3.516850 3.322213 4.246579 19 C 3.247061 3.887509 4.664204 4.263425 5.242365 20 O 4.378215 4.589944 5.229037 5.197505 6.201485 21 O 3.196922 4.559529 5.491901 4.559525 5.491891 22 C 2.171185 4.263418 5.242357 3.887513 4.664210 23 O 2.802791 5.197497 6.201478 4.589954 5.229053 11 12 13 14 15 11 H 0.000000 12 H 4.808616 0.000000 13 C 2.203436 3.514253 0.000000 14 H 2.516714 4.194079 1.080952 0.000000 15 H 2.526683 4.164878 1.083607 1.740442 0.000000 16 C 3.514254 2.203414 1.558639 2.194786 2.174270 17 H 4.194094 2.516710 2.194788 2.340906 2.892346 18 H 4.164884 2.526659 2.174260 2.892344 2.279692 19 C 4.454096 2.959086 3.527268 3.446873 4.584519 20 O 5.581904 3.106299 4.394512 4.314328 5.387677 21 O 4.057955 4.057983 3.318189 2.840343 4.358549 22 C 2.959093 4.454089 2.974760 2.546673 3.970329 23 O 3.106328 5.581883 3.512815 2.853503 4.339351 16 17 18 19 20 16 C 0.000000 17 H 1.080956 0.000000 18 H 1.083612 1.740429 0.000000 19 C 2.974764 2.546711 3.970335 0.000000 20 O 3.512832 2.853559 4.339367 1.190920 0.000000 21 O 3.318190 2.840374 4.358553 1.390751 2.258388 22 C 3.527236 3.446857 4.584491 2.304764 3.424510 23 O 4.394466 4.314282 5.387632 3.424492 4.472878 21 22 23 21 O 0.000000 22 C 1.390683 0.000000 23 O 2.258284 1.190907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277183 0.742222 -1.016370 2 6 0 -1.248381 1.331297 0.029610 3 6 0 -1.248387 -1.331293 0.029551 4 6 0 0.277195 -0.742171 -1.016384 5 1 0 0.176841 1.264704 -1.947901 6 1 0 0.176866 -1.264622 -1.947930 7 6 0 -2.368561 0.664722 -0.654446 8 1 0 -3.095804 1.242550 -1.189882 9 6 0 -2.368566 -0.664709 -0.654467 10 1 0 -3.095810 -1.242530 -1.189910 11 1 0 -1.214577 -2.404304 -0.035390 12 1 0 -1.214560 2.404311 -0.035281 13 6 0 -0.993827 -0.779345 1.436311 14 1 0 -0.068247 -1.170488 1.834764 15 1 0 -1.791809 -1.139880 2.074624 16 6 0 -0.993816 0.779294 1.436325 17 1 0 -0.068242 1.170418 1.834823 18 1 0 -1.791794 1.139812 2.074660 19 6 0 1.461511 1.152386 -0.201171 20 8 0 1.886040 2.236451 0.049561 21 8 0 2.034411 -0.000040 0.325981 22 6 0 1.461508 -1.152379 -0.201179 23 8 0 1.886048 -2.236426 0.049552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341831 0.8863119 0.6710847 ********************************************************************** 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 -- -20.52556 -20.47087 -20.47037 -11.35108 -11.35015 Alpha occ. eigenvalues -- -11.23597 -11.23497 -11.22661 -11.22614 -11.19751 Alpha occ. eigenvalues -- -11.19748 -11.19322 -11.19288 -1.50555 -1.43946 Alpha occ. eigenvalues -- -1.38734 -1.17910 -1.09436 -1.04514 -1.03784 Alpha occ. eigenvalues -- -0.94184 -0.86210 -0.85786 -0.83938 -0.77739 Alpha occ. eigenvalues -- -0.72914 -0.70541 -0.70098 -0.68373 -0.65504 Alpha occ. eigenvalues -- -0.63414 -0.61846 -0.61541 -0.59795 -0.58986 Alpha occ. eigenvalues -- -0.58617 -0.56944 -0.56595 -0.52197 -0.52114 Alpha occ. eigenvalues -- -0.48487 -0.48286 -0.46535 -0.45578 -0.43864 Alpha occ. eigenvalues -- -0.37445 -0.36433 Alpha virt. eigenvalues -- 0.10127 0.12952 0.18782 0.22699 0.24975 Alpha virt. eigenvalues -- 0.27972 0.28502 0.30058 0.30132 0.32357 Alpha virt. eigenvalues -- 0.33300 0.33794 0.35232 0.37052 0.37109 Alpha virt. eigenvalues -- 0.37382 0.38602 0.40325 0.42415 0.42492 Alpha virt. eigenvalues -- 0.45800 0.48555 0.54486 0.58621 0.59216 Alpha virt. eigenvalues -- 0.65330 0.66823 0.67996 0.82917 0.87143 Alpha virt. eigenvalues -- 0.89695 0.92156 0.95131 0.95191 0.97256 Alpha virt. eigenvalues -- 0.98197 1.00335 1.00445 1.02127 1.02153 Alpha virt. eigenvalues -- 1.06001 1.06718 1.08234 1.08847 1.11080 Alpha virt. eigenvalues -- 1.14053 1.16350 1.18264 1.20304 1.21593 Alpha virt. eigenvalues -- 1.25207 1.25754 1.28398 1.28931 1.32049 Alpha virt. eigenvalues -- 1.32507 1.32738 1.33101 1.35676 1.39448 Alpha virt. eigenvalues -- 1.39682 1.40842 1.41955 1.50049 1.61115 Alpha virt. eigenvalues -- 1.61157 1.65465 1.67651 1.77189 1.78463 Alpha virt. eigenvalues -- 1.82432 1.89621 1.90751 1.95260 1.95382 Alpha virt. eigenvalues -- 1.97100 1.97825 2.03174 2.03941 2.13600 Alpha virt. eigenvalues -- 2.16596 2.22486 2.39340 2.45774 2.55906 Alpha virt. eigenvalues -- 2.69761 3.40403 3.56788 3.67657 3.92537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.005905 0.229837 -0.027215 0.089009 0.391358 -0.029728 2 C 0.229837 5.461854 -0.057100 -0.027216 -0.010865 0.001073 3 C -0.027215 -0.057100 5.461861 0.229840 0.001073 -0.010864 4 C 0.089009 -0.027216 0.229840 6.005912 -0.029726 0.391355 5 H 0.391358 -0.010865 0.001073 -0.029726 0.399903 -0.000755 6 H -0.029728 0.001073 -0.010864 0.391355 -0.000755 0.399909 7 C -0.057151 0.304759 -0.100009 -0.012673 -0.002417 0.000093 8 H 0.001316 -0.029484 0.002405 -0.000009 0.000012 0.000003 9 C -0.012671 -0.100004 0.304748 -0.057149 0.000093 -0.002417 10 H -0.000009 0.002404 -0.029486 0.001316 0.000003 0.000012 11 H 0.000990 0.000009 0.398979 -0.022830 -0.000014 0.000065 12 H -0.022830 0.398978 0.000009 0.000990 0.000065 -0.000014 13 C -0.002416 -0.062157 0.251633 -0.047135 -0.000017 0.000576 14 H 0.001014 0.002798 -0.042941 -0.004504 -0.000005 0.000055 15 H -0.000119 0.003138 -0.048715 0.002599 0.000001 -0.000005 16 C -0.047136 0.251623 -0.062158 -0.002416 0.000576 -0.000017 17 H -0.004505 -0.042940 0.002798 0.001014 0.000055 -0.000005 18 H 0.002600 -0.048717 0.003138 -0.000119 -0.000005 0.000001 19 C 0.105577 -0.025754 0.003167 -0.068394 -0.031141 0.002447 20 O -0.080669 -0.000041 -0.000006 0.002636 -0.000093 -0.000004 21 O -0.100872 0.000017 0.000017 -0.100880 0.001559 0.001559 22 C -0.068385 0.003167 -0.025754 0.105581 0.002446 -0.031142 23 O 0.002635 -0.000006 -0.000041 -0.080668 -0.000004 -0.000093 7 8 9 10 11 12 1 C -0.057151 0.001316 -0.012671 -0.000009 0.000990 -0.022830 2 C 0.304759 -0.029484 -0.100004 0.002404 0.000009 0.398978 3 C -0.100009 0.002405 0.304748 -0.029486 0.398979 0.000009 4 C -0.012673 -0.000009 -0.057149 0.001316 -0.022830 0.000990 5 H -0.002417 0.000012 0.000093 0.000003 -0.000014 0.000065 6 H 0.000093 0.000003 -0.002417 0.000012 0.000065 -0.000014 7 C 5.313794 0.402503 0.502193 -0.033622 0.003100 -0.033933 8 H 0.402503 0.410029 -0.033624 -0.001470 -0.000029 -0.001743 9 C 0.502193 -0.033624 5.313800 0.402503 -0.033937 0.003099 10 H -0.033622 -0.001470 0.402503 0.410027 -0.001743 -0.000029 11 H 0.003100 -0.000029 -0.033937 -0.001743 0.428427 0.000001 12 H -0.033933 -0.001743 0.003099 -0.000029 0.000001 0.428423 13 C 0.010680 -0.000006 -0.109170 0.001357 -0.031729 0.002507 14 H -0.000384 0.000001 0.004341 -0.000017 -0.000989 -0.000038 15 H 0.001026 -0.000005 -0.001144 0.000020 -0.001441 -0.000036 16 C -0.109171 0.001357 0.010681 -0.000006 0.002507 -0.031731 17 H 0.004341 -0.000017 -0.000384 0.000001 -0.000038 -0.000989 18 H -0.001144 0.000020 0.001026 -0.000005 -0.000036 -0.001442 19 C 0.001568 -0.000016 0.000127 0.000001 -0.000035 0.000964 20 O 0.000015 0.000000 0.000001 0.000000 0.000000 0.001274 21 O -0.000027 0.000000 -0.000027 0.000000 0.000017 0.000017 22 C 0.000127 0.000001 0.001568 -0.000016 0.000964 -0.000035 23 O 0.000001 0.000000 0.000015 0.000000 0.001274 0.000000 13 14 15 16 17 18 1 C -0.002416 0.001014 -0.000119 -0.047136 -0.004505 0.002600 2 C -0.062157 0.002798 0.003138 0.251623 -0.042940 -0.048717 3 C 0.251633 -0.042941 -0.048715 -0.062158 0.002798 0.003138 4 C -0.047135 -0.004504 0.002599 -0.002416 0.001014 -0.000119 5 H -0.000017 -0.000005 0.000001 0.000576 0.000055 -0.000005 6 H 0.000576 0.000055 -0.000005 -0.000017 -0.000005 0.000001 7 C 0.010680 -0.000384 0.001026 -0.109171 0.004341 -0.001144 8 H -0.000006 0.000001 -0.000005 0.001357 -0.000017 0.000020 9 C -0.109170 0.004341 -0.001144 0.010681 -0.000384 0.001026 10 H 0.001357 -0.000017 0.000020 -0.000006 0.000001 -0.000005 11 H -0.031729 -0.000989 -0.001441 0.002507 -0.000038 -0.000036 12 H 0.002507 -0.000038 -0.000036 -0.031731 -0.000989 -0.001442 13 C 5.489929 0.386692 0.391525 0.225734 -0.036534 -0.041456 14 H 0.386692 0.458555 -0.022700 -0.036536 -0.003146 0.001785 15 H 0.391525 -0.022700 0.476653 -0.041455 0.001785 -0.004610 16 C 0.225734 -0.036536 -0.041455 5.489948 0.386693 0.391523 17 H -0.036534 -0.003146 0.001785 0.386693 0.458556 -0.022701 18 H -0.041456 0.001785 -0.004610 0.391523 -0.022701 0.476659 19 C 0.001816 -0.000305 0.000009 -0.011447 0.003161 -0.000087 20 O 0.000029 -0.000007 0.000000 -0.001539 0.001557 -0.000015 21 O 0.000837 0.000232 0.000014 0.000837 0.000232 0.000014 22 C -0.011447 0.003161 -0.000087 0.001816 -0.000305 0.000009 23 O -0.001539 0.001558 -0.000015 0.000029 -0.000007 0.000000 19 20 21 22 23 1 C 0.105577 -0.080669 -0.100872 -0.068385 0.002635 2 C -0.025754 -0.000041 0.000017 0.003167 -0.000006 3 C 0.003167 -0.000006 0.000017 -0.025754 -0.000041 4 C -0.068394 0.002636 -0.100880 0.105581 -0.080668 5 H -0.031141 -0.000093 0.001559 0.002446 -0.000004 6 H 0.002447 -0.000004 0.001559 -0.031142 -0.000093 7 C 0.001568 0.000015 -0.000027 0.000127 0.000001 8 H -0.000016 0.000000 0.000000 0.000001 0.000000 9 C 0.000127 0.000001 -0.000027 0.001568 0.000015 10 H 0.000001 0.000000 0.000000 -0.000016 0.000000 11 H -0.000035 0.000000 0.000017 0.000964 0.001274 12 H 0.000964 0.001274 0.000017 -0.000035 0.000000 13 C 0.001816 0.000029 0.000837 -0.011447 -0.001539 14 H -0.000305 -0.000007 0.000232 0.003161 0.001558 15 H 0.000009 0.000000 0.000014 -0.000087 -0.000015 16 C -0.011447 -0.001539 0.000837 0.001816 0.000029 17 H 0.003161 0.001557 0.000232 -0.000305 -0.000007 18 H -0.000087 -0.000015 0.000014 0.000009 0.000000 19 C 4.445695 0.569562 0.178847 -0.076688 -0.001176 20 O 0.569562 8.133129 -0.046538 -0.001176 -0.000002 21 O 0.178847 -0.046538 8.645467 0.178825 -0.046554 22 C -0.076688 -0.001176 0.178825 4.445654 0.569581 23 O -0.001176 -0.000002 -0.046554 0.569581 8.133135 Mulliken atomic charges: 1 1 C -0.376535 2 C -0.255375 3 C -0.255379 4 C -0.376536 5 H 0.277898 6 H 0.277895 7 C -0.193667 8 H 0.248756 9 C -0.193666 10 H 0.248758 11 H 0.256490 12 H 0.256493 13 C -0.419708 14 H 0.251379 15 H 0.243561 16 C -0.419712 17 H 0.251377 18 H 0.243562 19 C 0.902102 20 O -0.578112 21 O -0.713594 22 C 0.902135 23 O -0.578123 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098637 2 C 0.001118 3 C 0.001111 4 C -0.098640 7 C 0.055089 9 C 0.055091 13 C 0.075233 16 C 0.075227 19 C 0.902102 20 O -0.578112 21 O -0.713594 22 C 0.902135 23 O -0.578123 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1865.2699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0659 Y= 0.0003 Z= -1.9614 Tot= 6.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.7383 YY= -85.3637 ZZ= -71.0380 XY= 0.0005 XZ= -3.0590 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3583 YY= -4.9837 ZZ= 9.3420 XY= 0.0005 XZ= -3.0590 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9343 YYY= 0.0007 ZZZ= 1.0683 XYY= -34.3538 XXY= 0.0006 XXZ= -13.7235 XZZ= 5.7173 YZZ= 0.0001 YYZ= -4.3798 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1242.4476 YYYY= -859.4227 ZZZZ= -388.9032 XXXY= 0.0028 XXXZ= 11.7951 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= -2.0410 ZZZY= -0.0001 XXYY= -378.0737 XXZZ= -253.1852 YYZZ= -184.6576 XXYZ= 0.0003 YYXZ= 0.5523 ZZXY= 0.0002 N-N= 8.236786465273D+02 E-N=-3.064300349201D+03 KE= 6.040431690656D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C10H10O3|KEIR|02-Dec-2013|0||# opt =modredundant hf/3-21g geom=connectivity||Maleic exo freeze||0,1|C,-1. 5363088243,-0.3594777401,-0.0786832187|C,0.4024790433,-0.2951835426,-0 .0052109771|C,-0.4892272833,2.213613804,-0.0186925008|C,-2.0334372428, 1.0391751269,-0.086174865|H,-1.7483464446,-0.99383807,-0.9173922435|H, -2.5954329445,1.3893894558,-0.9301590831|C,0.7299228859,0.5223173323,- 1.1848430716|H,1.2351478578,0.08415164,-2.0228275832|C,0.2846997716,1. 7749619004,-1.1915676773|H,0.4029040355,2.4256969301,-2.0353870739|H,- 0.9081041463,3.2032944167,-0.060982682|H,0.7023057759,-1.327574445,-0. 0366299575|C,0.1978749133,1.879152674,1.309632946|H,-0.4717426894,2.06 0713178,2.1385510395|H,1.0337941919,2.5594903327,1.4218104157|C,0.7198 489264,0.4105351652,1.3175115256|H,0.3122338218,-0.1449800524,2.150409 4037|H,1.7972512257,0.4114690025,1.4333462964|C,-1.9350440926,-0.92941 80141,1.2447947863|O,-1.7849634359,-2.0242155627,1.6888489037|O,-2.513 7198047,0.0919668213,1.9905133808|C,-2.7068936353,1.242229346,1.233163 0645|O,-3.2829073353,2.1903177209,1.6662870814||Version=IA32W-G09RevB. 01|State=1-A|HF=-605.6512123|RMSD=9.394e-009|RMSF=1.516e-002|Dipole=1. 5170475,0.5287722,-1.9261118|Quadrupole=1.0874683,-3.0794833,1.992015, 1.7318185,5.2443017,1.8941995|PG=C01 [X(C10H10O3)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 9 minutes 43.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:08:59 2013.