Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\4_endo_am1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.68262 -0.09467 -0.10977 C -1.271 0.50952 -0.30591 C -3.09444 2.21413 0.15742 C -3.54992 0.77976 0.41252 H -2.93579 -1.10356 -0.36065 H -4.44406 0.51041 0.93489 H -3.91076 2.89442 0.28283 H -0.53744 -0.26119 -0.41906 C -1.90995 2.55081 1.04281 H -1.46247 3.4169 0.60173 H -2.14377 2.75917 2.06596 C -0.97834 1.31591 0.9913 H 0.03341 1.65077 1.08686 H -1.20845 0.63749 1.78609 C -1.35306 1.38154 -1.53577 H -0.44898 1.83427 -1.88587 C -2.50356 2.36939 -1.29591 H -2.17943 3.38526 -1.3845 C -1.93217 0.44929 -2.61424 O -1.22898 -0.34187 -3.2948 C -3.51952 1.97401 -2.37283 O -4.38709 2.75587 -2.84143 O -3.3546 0.60285 -2.7991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.548 estimate D2E/DX2 ! ! R2 R(1,4) 1.3378 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,12) 1.5552 estimate D2E/DX2 ! ! R6 R(2,15) 1.5099 estimate D2E/DX2 ! ! R7 R(3,4) 1.5264 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,9) 1.5167 estimate D2E/DX2 ! ! R10 R(3,17) 1.5765 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.5478 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5353 estimate D2E/DX2 ! ! R19 R(15,19) 1.5387 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,21) 1.5324 estimate D2E/DX2 ! ! R22 R(19,20) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.4426 estimate D2E/DX2 ! ! R24 R(21,22) 1.2584 estimate D2E/DX2 ! ! R25 R(21,23) 1.4453 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.6787 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.6477 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.6731 estimate D2E/DX2 ! ! A4 A(1,2,8) 110.9434 estimate D2E/DX2 ! ! A5 A(1,2,12) 105.5632 estimate D2E/DX2 ! ! A6 A(1,2,15) 106.2042 estimate D2E/DX2 ! ! A7 A(8,2,12) 109.4317 estimate D2E/DX2 ! ! A8 A(8,2,15) 111.5383 estimate D2E/DX2 ! ! A9 A(12,2,15) 112.9655 estimate D2E/DX2 ! ! A10 A(4,3,7) 110.4999 estimate D2E/DX2 ! ! A11 A(4,3,9) 110.1254 estimate D2E/DX2 ! ! A12 A(4,3,17) 111.0051 estimate D2E/DX2 ! ! A13 A(7,3,9) 112.7217 estimate D2E/DX2 ! ! A14 A(7,3,17) 109.3528 estimate D2E/DX2 ! ! A15 A(9,3,17) 102.9195 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.8253 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.5991 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.5752 estimate D2E/DX2 ! ! A19 A(3,9,10) 105.4053 estimate D2E/DX2 ! ! A20 A(3,9,11) 115.5171 estimate D2E/DX2 ! ! A21 A(3,9,12) 105.8745 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.1443 estimate D2E/DX2 ! ! A23 A(10,9,12) 112.3563 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5856 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.1598 estimate D2E/DX2 ! ! A26 A(2,12,13) 114.5007 estimate D2E/DX2 ! ! A27 A(2,12,14) 104.4981 estimate D2E/DX2 ! ! A28 A(9,12,13) 108.4498 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.5919 estimate D2E/DX2 ! ! A30 A(13,12,14) 109.5984 estimate D2E/DX2 ! ! A31 A(2,15,16) 117.7079 estimate D2E/DX2 ! ! A32 A(2,15,17) 106.5642 estimate D2E/DX2 ! ! A33 A(2,15,19) 103.9723 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.3339 estimate D2E/DX2 ! ! A35 A(16,15,19) 110.1827 estimate D2E/DX2 ! ! A36 A(17,15,19) 102.5512 estimate D2E/DX2 ! ! A37 A(3,17,15) 111.1943 estimate D2E/DX2 ! ! A38 A(3,17,18) 106.4609 estimate D2E/DX2 ! ! A39 A(3,17,21) 111.9596 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.7742 estimate D2E/DX2 ! ! A41 A(15,17,21) 102.7689 estimate D2E/DX2 ! ! A42 A(18,17,21) 112.8056 estimate D2E/DX2 ! ! A43 A(15,19,20) 123.3441 estimate D2E/DX2 ! ! A44 A(15,19,23) 113.3546 estimate D2E/DX2 ! ! A45 A(20,19,23) 123.2719 estimate D2E/DX2 ! ! A46 A(17,21,22) 123.9498 estimate D2E/DX2 ! ! A47 A(17,21,23) 112.1098 estimate D2E/DX2 ! ! A48 A(22,21,23) 123.9365 estimate D2E/DX2 ! ! A49 A(19,23,21) 100.1201 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 161.8291 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 43.3804 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -76.7998 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -17.9089 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -136.3575 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 103.4623 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 22.4335 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -157.8034 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -157.8286 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 21.9345 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -68.7535 estimate D2E/DX2 ! ! D12 D(1,2,12,13) 169.4751 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 49.5684 estimate D2E/DX2 ! ! D14 D(8,2,12,9) 171.7932 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 50.0217 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -69.8849 estimate D2E/DX2 ! ! D17 D(15,2,12,9) 46.882 estimate D2E/DX2 ! ! D18 D(15,2,12,13) -74.8895 estimate D2E/DX2 ! ! D19 D(15,2,12,14) 165.2039 estimate D2E/DX2 ! ! D20 D(1,2,15,16) -175.3537 estimate D2E/DX2 ! ! D21 D(1,2,15,17) 54.7214 estimate D2E/DX2 ! ! D22 D(1,2,15,19) -53.1956 estimate D2E/DX2 ! ! D23 D(8,2,15,16) -54.3647 estimate D2E/DX2 ! ! D24 D(8,2,15,17) 175.7104 estimate D2E/DX2 ! ! D25 D(8,2,15,19) 67.7934 estimate D2E/DX2 ! ! D26 D(12,2,15,16) 69.3942 estimate D2E/DX2 ! ! D27 D(12,2,15,17) -60.5307 estimate D2E/DX2 ! ! D28 D(12,2,15,19) -168.4476 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 161.7513 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -18.0118 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -73.0653 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 107.1716 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 40.2492 estimate D2E/DX2 ! ! D34 D(17,3,4,6) -139.514 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 162.4132 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -77.0249 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 43.1683 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -73.682 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 46.8799 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 167.0731 estimate D2E/DX2 ! ! D41 D(17,3,9,10) 44.0059 estimate D2E/DX2 ! ! D42 D(17,3,9,11) 164.5678 estimate D2E/DX2 ! ! D43 D(17,3,9,12) -75.239 estimate D2E/DX2 ! ! D44 D(4,3,17,15) -56.176 estimate D2E/DX2 ! ! D45 D(4,3,17,18) -178.1434 estimate D2E/DX2 ! ! D46 D(4,3,17,21) 58.1511 estimate D2E/DX2 ! ! D47 D(7,3,17,15) -178.3479 estimate D2E/DX2 ! ! D48 D(7,3,17,18) 59.6847 estimate D2E/DX2 ! ! D49 D(7,3,17,21) -64.0208 estimate D2E/DX2 ! ! D50 D(9,3,17,15) 61.6132 estimate D2E/DX2 ! ! D51 D(9,3,17,18) -60.3543 estimate D2E/DX2 ! ! D52 D(9,3,17,21) 175.9403 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 22.6067 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 147.9679 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -91.8282 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -91.9493 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 33.4119 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 153.6158 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 147.2264 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -87.4125 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 32.7915 estimate D2E/DX2 ! ! D62 D(2,15,17,3) 4.8486 estimate D2E/DX2 ! ! D63 D(2,15,17,18) 123.6751 estimate D2E/DX2 ! ! D64 D(2,15,17,21) -115.0937 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -126.9797 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -8.1533 estimate D2E/DX2 ! ! D67 D(16,15,17,21) 113.078 estimate D2E/DX2 ! ! D68 D(19,15,17,3) 113.7713 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -127.4022 estimate D2E/DX2 ! ! D70 D(19,15,17,21) -6.171 estimate D2E/DX2 ! ! D71 D(2,15,19,20) -83.9331 estimate D2E/DX2 ! ! D72 D(2,15,19,23) 97.9836 estimate D2E/DX2 ! ! D73 D(16,15,19,20) 43.0764 estimate D2E/DX2 ! ! D74 D(16,15,19,23) -135.007 estimate D2E/DX2 ! ! D75 D(17,15,19,20) 165.1896 estimate D2E/DX2 ! ! D76 D(17,15,19,23) -12.8938 estimate D2E/DX2 ! ! D77 D(3,17,21,22) 85.3202 estimate D2E/DX2 ! ! D78 D(3,17,21,23) -95.374 estimate D2E/DX2 ! ! D79 D(15,17,21,22) -155.2686 estimate D2E/DX2 ! ! D80 D(15,17,21,23) 24.0372 estimate D2E/DX2 ! ! D81 D(18,17,21,22) -34.7444 estimate D2E/DX2 ! ! D82 D(18,17,21,23) 144.5614 estimate D2E/DX2 ! ! D83 D(15,19,23,21) 26.588 estimate D2E/DX2 ! ! D84 D(20,19,23,21) -151.497 estimate D2E/DX2 ! ! D85 D(17,21,23,19) -30.9189 estimate D2E/DX2 ! ! D86 D(22,21,23,19) 148.3871 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682618 -0.094669 -0.109773 2 6 0 -1.270995 0.509517 -0.305905 3 6 0 -3.094445 2.214129 0.157417 4 6 0 -3.549922 0.779758 0.412524 5 1 0 -2.935792 -1.103562 -0.360646 6 1 0 -4.444064 0.510414 0.934889 7 1 0 -3.910762 2.894421 0.282835 8 1 0 -0.537441 -0.261193 -0.419063 9 6 0 -1.909954 2.550813 1.042815 10 1 0 -1.462469 3.416897 0.601729 11 1 0 -2.143766 2.759168 2.065957 12 6 0 -0.978341 1.315911 0.991295 13 1 0 0.033406 1.650774 1.086864 14 1 0 -1.208447 0.637493 1.786091 15 6 0 -1.353064 1.381543 -1.535766 16 1 0 -0.448984 1.834273 -1.885874 17 6 0 -2.503559 2.369387 -1.295906 18 1 0 -2.179435 3.385258 -1.384496 19 6 0 -1.932166 0.449289 -2.614241 20 8 0 -1.228976 -0.341870 -3.294802 21 6 0 -3.519523 1.974009 -2.372831 22 8 0 -4.387091 2.755870 -2.841434 23 8 0 -3.354595 0.602855 -2.799098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547962 0.000000 3 C 2.360411 2.538767 0.000000 4 C 1.337772 2.404720 1.526421 0.000000 5 H 1.070000 2.318743 3.361641 2.126462 0.000000 6 H 2.135448 3.407042 2.308372 1.070000 2.560901 7 H 3.255324 3.605932 1.070000 2.149145 4.165153 8 H 2.173746 1.070000 3.605248 3.293958 2.542653 9 C 2.987313 2.528676 1.516675 2.494674 4.046789 10 H 3.784982 3.051773 2.075429 3.368643 4.850916 11 H 3.628849 3.383547 2.200769 2.937546 4.629944 12 C 2.471162 1.555200 2.445413 2.689882 3.393112 13 H 3.443152 2.223452 3.311298 3.748819 4.300906 14 H 2.510685 2.096840 2.948788 2.718351 3.259367 15 C 2.445479 1.509875 2.567581 2.997360 3.172015 16 H 3.444484 2.219680 3.364192 4.001306 4.140218 17 C 2.740537 2.440990 1.576514 2.557445 3.622555 18 H 3.740054 3.202890 2.141560 3.449079 4.665817 19 C 2.670474 2.401914 3.485347 3.447848 2.915013 20 O 3.509785 3.108075 4.683046 4.515430 3.478889 21 C 3.178249 3.387151 2.576917 3.030737 3.723046 22 O 4.300322 4.602723 3.310215 3.897963 4.812047 23 O 2.858420 3.250556 3.377109 3.222417 3.005546 6 7 8 9 10 6 H 0.000000 7 H 2.528453 0.000000 8 H 4.205980 4.672242 0.000000 9 C 3.255240 2.167687 3.453731 0.000000 10 H 4.177145 2.523650 3.927600 1.070000 0.000000 11 H 3.409923 2.513979 4.228260 1.070000 1.743771 12 C 3.558545 3.404805 2.161194 1.547753 2.190955 13 H 4.622906 4.213025 2.499860 2.142116 2.364781 14 H 3.348120 3.828316 2.473982 2.169186 3.031885 15 C 4.051825 3.483953 2.147288 2.885550 2.953560 16 H 5.066554 4.220322 2.559362 3.350385 3.117694 17 C 3.492532 2.179059 3.399180 2.419689 2.404613 18 H 4.332761 2.453244 4.113977 2.580844 2.111902 19 C 4.348528 4.276279 2.696080 4.217933 4.401111 20 O 5.380842 5.519514 2.958818 5.257972 5.419022 21 C 3.733349 2.837743 4.207867 3.819693 3.893764 22 O 4.393852 3.163407 5.458054 4.611469 4.565713 23 O 3.890777 3.880581 3.787810 4.543328 4.802562 11 12 13 14 15 11 H 0.000000 12 C 2.143853 0.000000 13 H 2.631965 1.070000 0.000000 14 H 2.335520 1.070000 1.748673 0.000000 15 C 3.936428 2.555536 2.978754 3.407236 0.000000 16 H 4.398259 2.971030 3.017208 3.936037 1.070000 17 C 3.403454 2.944043 3.553898 3.765033 1.535255 18 H 3.506977 3.371825 3.743357 4.306466 2.172705 19 C 5.223464 3.828931 4.359498 4.463420 1.538690 20 O 6.260273 4.602357 4.976268 5.174461 2.465717 21 C 4.712963 4.267088 4.969635 4.942062 2.396923 22 O 5.395832 5.327558 6.016108 6.000441 3.577550 23 O 5.457523 4.530134 5.260931 5.062718 2.491685 16 17 18 19 20 16 H 0.000000 17 C 2.203563 0.000000 18 H 2.377266 1.070000 0.000000 19 C 2.156045 2.398182 3.192700 0.000000 20 O 2.707224 3.601536 4.294662 1.258400 0.000000 21 C 3.112051 1.532408 2.182720 2.214216 3.385251 22 O 4.155854 2.466925 2.718923 3.376180 4.446934 23 O 3.285262 2.470726 3.335247 1.442588 2.378336 21 22 23 21 C 0.000000 22 O 1.258400 0.000000 23 O 1.445326 2.388161 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 0.684856 -0.696592 1.404491 2 6 0 0.933155 -1.292475 -0.002441 3 6 0 1.157757 1.232881 0.129722 4 6 0 1.089847 0.574425 1.505143 5 1 0 0.241489 -1.243548 2.210199 6 1 0 1.329817 1.064567 2.425511 7 1 0 1.168252 2.298616 0.224581 8 1 0 0.901216 -2.361673 0.023960 9 6 0 2.348765 0.701923 -0.644803 10 1 0 2.157753 0.952991 -1.667241 11 1 0 3.299742 1.099493 -0.357609 12 6 0 2.361090 -0.827330 -0.406528 13 1 0 2.751765 -1.303252 -1.281612 14 1 0 2.971363 -1.071751 0.437703 15 6 0 -0.145228 -0.727589 -0.895589 16 1 0 -0.192240 -1.082067 -1.904070 17 6 0 -0.065942 0.800050 -0.765049 18 1 0 0.070789 1.273029 -1.715046 19 6 0 -1.452527 -1.059075 -0.154877 20 8 0 -2.038652 -2.168653 -0.249030 21 6 0 -1.406532 1.154260 -0.112648 22 8 0 -1.964054 2.277543 -0.217412 23 8 0 -1.963718 0.042452 0.623828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934813 0.9037588 0.6836826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.1299625705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.874702767381E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 0.9982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59122 -1.45752 -1.42042 -1.35995 -1.22841 Alpha occ. eigenvalues -- -1.20799 -1.18541 -0.96548 -0.90422 -0.85394 Alpha occ. eigenvalues -- -0.84121 -0.81339 -0.69785 -0.68756 -0.66114 Alpha occ. eigenvalues -- -0.65012 -0.63317 -0.61756 -0.56764 -0.56295 Alpha occ. eigenvalues -- -0.56101 -0.54079 -0.53245 -0.51591 -0.51271 Alpha occ. eigenvalues -- -0.50515 -0.48450 -0.46989 -0.46203 -0.44486 Alpha occ. eigenvalues -- -0.43601 -0.42509 -0.42128 -0.37967 Alpha virt. eigenvalues -- 0.00373 0.00898 0.01752 0.04293 0.07040 Alpha virt. eigenvalues -- 0.09088 0.09419 0.09874 0.11488 0.11787 Alpha virt. eigenvalues -- 0.11922 0.12489 0.12676 0.13501 0.14146 Alpha virt. eigenvalues -- 0.14614 0.15096 0.15323 0.15910 0.16470 Alpha virt. eigenvalues -- 0.16603 0.16772 0.17017 0.17307 0.18301 Alpha virt. eigenvalues -- 0.19379 0.20691 0.21138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.073969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.063717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159738 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846270 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.883152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880486 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155993 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916407 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900046 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150984 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.906971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.904116 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.116379 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852343 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.139686 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861292 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.717174 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.266428 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.706255 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260369 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.204623 Mulliken charges: 1 1 C -0.187442 2 C -0.073969 3 C -0.063717 4 C -0.159738 5 H 0.153842 6 H 0.153730 7 H 0.116848 8 H 0.119514 9 C -0.155993 10 H 0.083593 11 H 0.099954 12 C -0.150984 13 H 0.093029 14 H 0.095884 15 C -0.116379 16 H 0.147657 17 C -0.139686 18 H 0.138708 19 C 0.282826 20 O -0.266428 21 C 0.293745 22 O -0.260369 23 O -0.204623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033601 2 C 0.045545 3 C 0.053130 4 C -0.006008 9 C 0.027553 12 C 0.037929 15 C 0.031278 17 C -0.000978 19 C 0.282826 20 O -0.266428 21 C 0.293745 22 O -0.260369 23 O -0.204623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8363 Y= 0.0081 Z= -1.1629 Tot= 4.9742 N-N= 4.751299625705D+02 E-N=-8.519271993700D+02 KE=-4.731071317330D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027285892 0.010210159 0.011668606 2 6 -0.024715109 0.002658058 0.023663325 3 6 0.003894412 -0.025202166 -0.006842372 4 6 0.018026929 0.025422037 -0.020799577 5 1 0.006082892 -0.018959741 0.000938413 6 1 -0.018435062 0.003652426 0.001642416 7 1 -0.025510653 0.021964046 0.003447058 8 1 0.023241599 -0.025279995 -0.004531195 9 6 0.005558847 -0.046200250 -0.011339659 10 1 0.023628774 0.030430944 -0.007652783 11 1 -0.013421441 0.006245179 0.030587356 12 6 -0.027065106 0.017529205 -0.038322697 13 1 0.032654888 0.006402964 -0.003084728 14 1 -0.005944983 -0.019127739 0.031504585 15 6 -0.049139534 -0.018367560 -0.000942282 16 1 0.027528609 0.011950575 -0.005160132 17 6 -0.026267196 -0.034577987 0.001752784 18 1 0.006507848 0.032970496 -0.009930695 19 6 0.034313438 -0.044165739 -0.042901963 20 8 -0.063202820 0.041864917 0.035101487 21 6 -0.052218099 0.037757995 -0.009806525 22 8 0.048719754 -0.068043893 0.019668733 23 8 0.048476120 0.050866066 0.001339844 ------------------------------------------------------------------- Cartesian Forces: Max 0.068043893 RMS 0.027635183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083189314 RMS 0.014663845 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 --- 0.00413 0.00478 0.00525 0.00656 0.00951 Eigenvalues --- 0.01205 0.01503 0.01764 0.02146 0.02963 Eigenvalues --- 0.03064 0.03859 0.04041 0.04403 0.04568 Eigenvalues --- 0.04947 0.05118 0.05152 0.05334 0.05577 Eigenvalues --- 0.05590 0.06529 0.07154 0.07370 0.07588 Eigenvalues --- 0.07644 0.08465 0.08903 0.09178 0.10849 Eigenvalues --- 0.12161 0.15183 0.16000 0.16000 0.18146 Eigenvalues --- 0.21104 0.22887 0.24647 0.24985 0.24998 Eigenvalues --- 0.25265 0.25762 0.26545 0.27380 0.28258 Eigenvalues --- 0.28900 0.29425 0.29632 0.36385 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37301 Eigenvalues --- 0.51271 0.80209 0.80209 RFO step: Lambda=-7.65577096D-02 EMin= 4.12744922D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.03899366 RMS(Int)= 0.00150120 Iteration 2 RMS(Cart)= 0.00141083 RMS(Int)= 0.00043260 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00043259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92522 -0.02003 0.00000 -0.04594 -0.04584 2.87938 R2 2.52802 0.01595 0.00000 0.02192 0.02247 2.55049 R3 2.02201 0.01622 0.00000 0.02770 0.02770 2.04971 R4 2.02201 0.03462 0.00000 0.05914 0.05914 2.08115 R5 2.93890 -0.00526 0.00000 -0.01533 -0.01535 2.92355 R6 2.85325 0.01840 0.00000 0.04332 0.04343 2.89667 R7 2.88452 -0.01681 0.00000 -0.03055 -0.03032 2.85419 R8 2.02201 0.03383 0.00000 0.05779 0.05779 2.07980 R9 2.86610 0.01623 0.00000 0.03574 0.03587 2.90197 R10 2.97918 -0.00491 0.00000 -0.02090 -0.02142 2.95776 R11 2.02201 0.01529 0.00000 0.02611 0.02611 2.04812 R12 2.02201 0.03767 0.00000 0.06435 0.06435 2.08635 R13 2.02201 0.03340 0.00000 0.05705 0.05705 2.07906 R14 2.92483 -0.00246 0.00000 -0.00853 -0.00839 2.91644 R15 2.02201 0.03261 0.00000 0.05570 0.05570 2.07770 R16 2.02201 0.03681 0.00000 0.06288 0.06288 2.08488 R17 2.02201 0.03000 0.00000 0.05125 0.05125 2.07326 R18 2.90121 0.01468 0.00000 0.03525 0.03462 2.93583 R19 2.90770 -0.00222 0.00000 -0.00373 -0.00347 2.90424 R20 2.02201 0.03410 0.00000 0.05824 0.05824 2.08025 R21 2.89583 -0.01368 0.00000 -0.02696 -0.02729 2.86855 R22 2.37803 -0.08062 0.00000 -0.07035 -0.07035 2.30768 R23 2.72610 -0.03941 0.00000 -0.06875 -0.06871 2.65739 R24 2.37803 -0.08319 0.00000 -0.07259 -0.07259 2.30544 R25 2.73127 -0.04128 0.00000 -0.07088 -0.07085 2.66042 A1 1.96661 -0.00086 0.00000 0.00351 0.00280 1.96941 A2 2.15806 -0.00808 0.00000 -0.02926 -0.02908 2.12898 A3 2.15850 0.00895 0.00000 0.02587 0.02605 2.18455 A4 1.93633 -0.00133 0.00000 0.00022 0.00052 1.93685 A5 1.84243 0.00086 0.00000 -0.00474 -0.00520 1.83722 A6 1.85361 -0.00061 0.00000 0.00047 0.00035 1.85396 A7 1.90994 -0.00025 0.00000 -0.00172 -0.00158 1.90836 A8 1.94671 0.00464 0.00000 0.01600 0.01582 1.96253 A9 1.97162 -0.00360 0.00000 -0.01130 -0.01112 1.96050 A10 1.92859 0.00254 0.00000 0.01030 0.01060 1.93919 A11 1.92205 -0.00636 0.00000 -0.01614 -0.01633 1.90572 A12 1.93740 0.00245 0.00000 -0.00465 -0.00498 1.93242 A13 1.96736 0.00475 0.00000 0.01425 0.01430 1.98167 A14 1.90857 -0.00456 0.00000 -0.01145 -0.01141 1.89716 A15 1.79628 0.00111 0.00000 0.00699 0.00711 1.80339 A16 1.93427 0.00659 0.00000 0.03076 0.03033 1.96459 A17 2.17466 0.00449 0.00000 0.00983 0.00987 2.18453 A18 2.17425 -0.01106 0.00000 -0.04048 -0.04044 2.13381 A19 1.83967 0.00291 0.00000 0.01835 0.01856 1.85823 A20 2.01615 -0.00094 0.00000 -0.01243 -0.01242 2.00373 A21 1.84786 0.00024 0.00000 0.01133 0.01113 1.85899 A22 1.90493 -0.00084 0.00000 -0.00516 -0.00518 1.89975 A23 1.96099 -0.00307 0.00000 -0.02075 -0.02074 1.94025 A24 1.89518 0.00153 0.00000 0.00773 0.00777 1.90295 A25 1.90520 0.00542 0.00000 0.01257 0.01235 1.91755 A26 1.99841 -0.00256 0.00000 -0.01323 -0.01329 1.98512 A27 1.82384 -0.00167 0.00000 0.00182 0.00194 1.82578 A28 1.89281 0.00088 0.00000 0.01124 0.01148 1.90428 A29 1.93019 -0.00296 0.00000 -0.01220 -0.01224 1.91795 A30 1.91285 0.00068 0.00000 -0.00125 -0.00128 1.91157 A31 2.05439 -0.00689 0.00000 -0.03305 -0.03289 2.02150 A32 1.85990 0.00080 0.00000 0.01497 0.01472 1.87462 A33 1.81466 0.01084 0.00000 0.04388 0.04446 1.85912 A34 1.99550 0.00301 0.00000 -0.00003 0.00002 1.99552 A35 1.92305 -0.00110 0.00000 -0.01030 -0.01018 1.91287 A36 1.78986 -0.00591 0.00000 -0.00848 -0.00952 1.78034 A37 1.94071 -0.00249 0.00000 -0.01191 -0.01177 1.92894 A38 1.85809 -0.00204 0.00000 0.00140 0.00163 1.85972 A39 1.95406 0.00502 0.00000 0.00705 0.00734 1.96141 A40 1.95083 0.00532 0.00000 0.01808 0.01798 1.96881 A41 1.79366 -0.00262 0.00000 0.00437 0.00382 1.79747 A42 1.96883 -0.00300 0.00000 -0.01901 -0.01893 1.94990 A43 2.15276 0.03058 0.00000 0.06993 0.07004 2.22280 A44 1.97841 -0.00961 0.00000 -0.01930 -0.01961 1.95880 A45 2.15150 -0.02103 0.00000 -0.05103 -0.05087 2.10064 A46 2.16333 0.02812 0.00000 0.06404 0.06400 2.22733 A47 1.95668 -0.00498 0.00000 -0.00820 -0.00931 1.94738 A48 2.16310 -0.02322 0.00000 -0.05636 -0.05614 2.10696 A49 1.74743 0.02742 0.00000 0.06727 0.06788 1.81531 D1 2.82445 0.00583 0.00000 0.04755 0.04713 2.87158 D2 0.75713 0.00631 0.00000 0.05227 0.05178 0.80891 D3 -1.34041 0.01032 0.00000 0.06741 0.06694 -1.27347 D4 -0.31257 0.00276 0.00000 0.01990 0.01992 -0.29265 D5 -2.37989 0.00325 0.00000 0.02462 0.02456 -2.35533 D6 1.80576 0.00726 0.00000 0.03976 0.03972 1.84548 D7 0.39154 -0.00454 0.00000 -0.05827 -0.05928 0.33226 D8 -2.75419 -0.00165 0.00000 -0.03125 -0.03148 -2.78567 D9 -2.75463 -0.00153 0.00000 -0.03078 -0.03121 -2.78584 D10 0.38283 0.00136 0.00000 -0.00377 -0.00341 0.37942 D11 -1.19997 0.00111 0.00000 0.00466 0.00491 -1.19507 D12 2.95790 -0.00234 0.00000 -0.01023 -0.01000 2.94790 D13 0.86513 -0.00061 0.00000 -0.00251 -0.00235 0.86278 D14 2.99836 0.00231 0.00000 0.00797 0.00801 3.00637 D15 0.87304 -0.00114 0.00000 -0.00693 -0.00689 0.86615 D16 -1.21972 0.00059 0.00000 0.00080 0.00076 -1.21897 D17 0.81824 -0.00095 0.00000 -0.00342 -0.00335 0.81489 D18 -1.30707 -0.00440 0.00000 -0.01832 -0.01826 -1.32533 D19 2.88335 -0.00267 0.00000 -0.01059 -0.01061 2.87274 D20 -3.06050 -0.00038 0.00000 -0.01045 -0.01082 -3.07132 D21 0.95507 0.00035 0.00000 0.00296 0.00255 0.95761 D22 -0.92844 0.00232 0.00000 -0.01028 -0.01086 -0.93930 D23 -0.94884 0.00029 0.00000 -0.00067 -0.00069 -0.94953 D24 3.06673 0.00102 0.00000 0.01274 0.01268 3.07940 D25 1.18322 0.00299 0.00000 -0.00050 -0.00073 1.18249 D26 1.21116 0.00083 0.00000 0.00087 0.00093 1.21209 D27 -1.05646 0.00156 0.00000 0.01427 0.01430 -1.04216 D28 -2.93997 0.00353 0.00000 0.00103 0.00089 -2.93908 D29 2.82309 0.00533 0.00000 0.04553 0.04541 2.86851 D30 -0.31437 0.00240 0.00000 0.01837 0.01840 -0.29597 D31 -1.27523 0.00867 0.00000 0.05959 0.05952 -1.21571 D32 1.87050 0.00574 0.00000 0.03244 0.03250 1.90300 D33 0.70248 0.00773 0.00000 0.05614 0.05605 0.75853 D34 -2.43498 0.00480 0.00000 0.02899 0.02904 -2.40594 D35 2.83465 -0.00262 0.00000 -0.01323 -0.01340 2.82125 D36 -1.34434 -0.00216 0.00000 -0.01406 -0.01423 -1.35857 D37 0.75343 -0.00062 0.00000 -0.00370 -0.00407 0.74936 D38 -1.28599 -0.00066 0.00000 -0.00162 -0.00163 -1.28762 D39 0.81821 -0.00020 0.00000 -0.00245 -0.00247 0.81574 D40 2.91598 0.00134 0.00000 0.00790 0.00770 2.92368 D41 0.76805 -0.00314 0.00000 -0.00422 -0.00397 0.76408 D42 2.87225 -0.00268 0.00000 -0.00504 -0.00480 2.86745 D43 -1.31317 -0.00114 0.00000 0.00531 0.00536 -1.30781 D44 -0.98046 0.00409 0.00000 0.01289 0.01333 -0.96713 D45 -3.10919 0.00037 0.00000 -0.00312 -0.00273 -3.11192 D46 1.01493 0.00236 0.00000 0.01521 0.01518 1.03011 D47 -3.11276 0.00238 0.00000 0.01072 0.01092 -3.10184 D48 1.04169 -0.00135 0.00000 -0.00528 -0.00514 1.03655 D49 -1.11737 0.00064 0.00000 0.01305 0.01277 -1.10461 D50 1.07535 -0.00158 0.00000 -0.00420 -0.00408 1.07127 D51 -1.05338 -0.00531 0.00000 -0.02021 -0.02013 -1.07351 D52 3.07074 -0.00332 0.00000 -0.00187 -0.00223 3.06851 D53 0.39456 -0.00449 0.00000 -0.02459 -0.02468 0.36988 D54 2.58253 -0.00353 0.00000 -0.02538 -0.02534 2.55719 D55 -1.60270 -0.00394 0.00000 -0.02722 -0.02719 -1.62989 D56 -1.60482 -0.00656 0.00000 -0.04267 -0.04267 -1.64748 D57 0.58315 -0.00561 0.00000 -0.04345 -0.04333 0.53982 D58 2.68110 -0.00601 0.00000 -0.04529 -0.04518 2.63593 D59 2.56959 -0.00458 0.00000 -0.02823 -0.02831 2.54128 D60 -1.52564 -0.00363 0.00000 -0.02901 -0.02897 -1.55460 D61 0.57232 -0.00404 0.00000 -0.03085 -0.03082 0.54150 D62 0.08462 -0.00240 0.00000 -0.01613 -0.01624 0.06838 D63 2.15854 -0.00313 0.00000 -0.01035 -0.01026 2.14827 D64 -2.00876 -0.00559 0.00000 -0.02117 -0.02135 -2.03011 D65 -2.21621 0.00384 0.00000 0.01579 0.01564 -2.20057 D66 -0.14230 0.00312 0.00000 0.02157 0.02162 -0.12069 D67 1.97358 0.00066 0.00000 0.01075 0.01053 1.98411 D68 1.98568 0.00744 0.00000 0.03372 0.03394 2.01962 D69 -2.22359 0.00671 0.00000 0.03949 0.03991 -2.18368 D70 -0.10770 0.00426 0.00000 0.02867 0.02883 -0.07888 D71 -1.46491 0.00341 0.00000 0.02724 0.02675 -1.43816 D72 1.71014 0.00594 0.00000 0.04134 0.04065 1.75078 D73 0.75182 0.00140 0.00000 0.00937 0.00927 0.76109 D74 -2.35632 0.00393 0.00000 0.02347 0.02317 -2.33315 D75 2.88310 0.00100 0.00000 -0.00061 -0.00094 2.88216 D76 -0.22504 0.00354 0.00000 0.01349 0.01296 -0.21208 D77 1.48912 -0.00225 0.00000 -0.01160 -0.01035 1.47877 D78 -1.66459 -0.00884 0.00000 -0.05840 -0.05775 -1.72234 D79 -2.70995 -0.00429 0.00000 -0.01968 -0.01844 -2.72839 D80 0.41953 -0.01089 0.00000 -0.06648 -0.06584 0.35369 D81 -0.60640 -0.00108 0.00000 -0.00500 -0.00429 -0.61069 D82 2.52307 -0.00768 0.00000 -0.05180 -0.05168 2.47139 D83 0.46405 -0.00198 0.00000 -0.03496 -0.03471 0.42934 D84 -2.64412 -0.00058 0.00000 -0.02353 -0.02452 -2.66864 D85 -0.53964 0.00313 0.00000 0.05286 0.05325 -0.48639 D86 2.58984 -0.00305 0.00000 0.00706 0.01053 2.60037 Item Value Threshold Converged? Maximum Force 0.083189 0.000450 NO RMS Force 0.014664 0.000300 NO Maximum Displacement 0.188506 0.001800 NO RMS Displacement 0.039117 0.001200 NO Predicted change in Energy=-4.210397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649806 -0.112601 -0.065491 2 6 0 -1.264758 0.484878 -0.280733 3 6 0 -3.108145 2.214135 0.142782 4 6 0 -3.544440 0.789448 0.390059 5 1 0 -2.867712 -1.151996 -0.286089 6 1 0 -4.469519 0.548090 0.900587 7 1 0 -3.950292 2.912748 0.261135 8 1 0 -0.505540 -0.306411 -0.382244 9 6 0 -1.909910 2.539175 1.046568 10 1 0 -1.423020 3.429939 0.612512 11 1 0 -2.166654 2.750062 2.095388 12 6 0 -0.975375 1.312101 0.994181 13 1 0 0.067643 1.650349 1.075072 14 1 0 -1.206919 0.628059 1.828258 15 6 0 -1.366767 1.362235 -1.533522 16 1 0 -0.429561 1.819677 -1.874215 17 6 0 -2.524403 2.371863 -1.300880 18 1 0 -2.201911 3.420079 -1.396003 19 6 0 -1.939374 0.470184 -2.646308 20 8 0 -1.328729 -0.315885 -3.353743 21 6 0 -3.528233 1.993269 -2.374762 22 8 0 -4.394257 2.698079 -2.866297 23 8 0 -3.315320 0.683009 -2.843675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523703 0.000000 3 C 2.380578 2.562766 0.000000 4 C 1.349662 2.395762 1.510375 0.000000 5 H 1.084660 2.291036 3.401849 2.164334 0.000000 6 H 2.163602 3.416140 2.281078 1.083819 2.619977 7 H 3.309182 3.660638 1.100581 2.165580 4.241883 8 H 2.176183 1.101296 3.660923 3.321487 2.510800 9 C 2.969182 2.529444 1.535658 2.482788 4.039567 10 H 3.809762 3.081610 2.130369 3.394422 4.887611 11 H 3.619072 3.404473 2.233001 2.941165 4.624822 12 C 2.440574 1.547077 2.467236 2.690395 3.360328 13 H 3.434153 2.229759 3.357476 3.775915 4.280445 14 H 2.493348 2.114637 2.995184 2.749267 3.224483 15 C 2.444678 1.532854 2.562836 2.961505 3.182811 16 H 3.454659 2.240184 3.376194 3.986324 4.159034 17 C 2.777494 2.487593 1.565181 2.530570 3.683102 18 H 3.801408 3.276811 2.154860 3.451466 4.751744 19 C 2.739520 2.459932 3.490904 3.449303 3.010633 20 O 3.549531 3.176272 4.668298 4.488562 3.532428 21 C 3.246391 3.432713 2.561890 3.015573 3.832953 22 O 4.334460 4.623544 3.307996 3.868968 4.879640 23 O 2.965504 3.288272 3.362468 3.243587 3.179441 6 7 8 9 10 6 H 0.000000 7 H 2.504017 0.000000 8 H 4.253112 4.758491 0.000000 9 C 3.246126 2.218022 3.480103 0.000000 10 H 4.203475 2.603470 3.973867 1.104050 0.000000 11 H 3.402855 2.563653 4.270830 1.100189 1.792804 12 C 3.577921 3.456813 2.175976 1.543312 2.198021 13 H 4.672394 4.289516 2.506236 2.168303 2.367060 14 H 3.392865 3.898945 2.500297 2.181193 3.061906 15 C 4.026760 3.507062 2.202620 2.887396 2.980608 16 H 5.063370 4.260290 2.598461 3.352623 3.124694 17 C 3.457756 2.183026 3.477478 2.432304 2.448191 18 H 4.320265 2.461773 4.218069 2.612931 2.154275 19 C 4.357541 4.296875 2.790155 4.233075 4.432457 20 O 5.358203 5.510354 3.083429 5.277488 5.456305 21 C 3.701685 2.823389 4.288977 3.823935 3.926799 22 O 4.337917 3.166073 5.506323 4.637643 4.633139 23 O 3.920443 3.874889 3.864254 4.533709 4.803296 11 12 13 14 15 11 H 0.000000 12 C 2.167842 0.000000 13 H 2.691189 1.099474 0.000000 14 H 2.344216 1.103272 1.799132 0.000000 15 C 3.966721 2.558317 2.990870 3.444725 0.000000 16 H 4.431801 2.963653 2.995692 3.966427 1.097123 17 C 3.435936 2.964775 3.589489 3.816821 1.553574 18 H 3.555275 3.414812 3.793287 4.379640 2.225106 19 C 5.266231 3.858922 4.389712 4.536866 1.536856 20 O 6.308343 4.656140 5.042850 5.268681 2.476033 21 C 4.733801 4.281454 4.994924 4.991760 2.403710 22 O 5.439047 5.339754 6.044888 6.040112 3.567417 23 O 5.475992 4.538749 5.266570 5.125947 2.444322 16 17 18 19 20 16 H 0.000000 17 C 2.240979 0.000000 18 H 2.435405 1.100821 0.000000 19 C 2.167208 2.401836 3.214664 0.000000 20 O 2.749206 3.587182 4.307276 1.221170 0.000000 21 C 3.143636 1.517969 2.180111 2.217655 3.335927 22 O 4.180267 2.460345 2.736682 3.322403 4.326551 23 O 3.249534 2.420329 3.290439 1.406228 2.281338 21 22 23 21 C 0.000000 22 O 1.219984 0.000000 23 O 1.407832 2.285853 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 0.766746 -0.725093 1.399633 2 6 0 0.991232 -1.297976 0.005688 3 6 0 1.127067 1.258024 0.132916 4 6 0 1.079805 0.585031 1.484241 5 1 0 0.373997 -1.327247 2.211818 6 1 0 1.300298 1.116051 2.402971 7 1 0 1.106145 2.353674 0.234862 8 1 0 0.995668 -2.399036 0.028035 9 6 0 2.342800 0.737769 -0.647836 10 1 0 2.160038 0.979900 -1.709390 11 1 0 3.306705 1.173086 -0.344846 12 6 0 2.387399 -0.788581 -0.424060 13 1 0 2.775887 -1.274072 -1.330822 14 1 0 3.044529 -1.023632 0.430424 15 6 0 -0.130388 -0.734995 -0.874461 16 1 0 -0.159021 -1.104964 -1.906925 17 6 0 -0.086190 0.812963 -0.750102 18 1 0 0.032162 1.315884 -1.722146 19 6 0 -1.452378 -1.074828 -0.168214 20 8 0 -2.066497 -2.129404 -0.212761 21 6 0 -1.420978 1.141740 -0.106305 22 8 0 -2.031817 2.196632 -0.155717 23 8 0 -1.972574 0.021026 0.543105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239355 0.8920787 0.6791197 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.1997632021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002679 -0.002809 -0.007431 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.127357297341 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9973 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 0.004520854 0.009738247 0.009743321 2 6 -0.008741291 0.002796789 0.004259627 3 6 0.005718675 -0.006242237 0.000249260 4 6 0.013573100 0.004611628 -0.015170051 5 1 0.004321973 -0.007387999 0.005330248 6 1 -0.009298844 0.002250195 -0.003867445 7 1 -0.007231320 0.007934039 0.003302527 8 1 0.008128264 -0.006916502 -0.004492111 9 6 0.003224948 -0.023808732 -0.008784962 10 1 0.009169887 0.009587338 0.001440432 11 1 -0.007824309 0.001879672 0.007728785 12 6 -0.012881967 0.011590321 -0.017181610 13 1 0.010830696 0.000241449 -0.003267279 14 1 0.000819714 -0.003874126 0.013322022 15 6 -0.030186104 -0.010058032 0.004420447 16 1 0.009530316 0.004682895 0.001618033 17 6 -0.004181714 -0.017386071 0.008423301 18 1 0.003216206 0.010516044 -0.006763777 19 6 0.016386997 -0.003505205 0.002169716 20 8 -0.014288790 -0.001999036 -0.000478237 21 6 -0.006212372 0.011303947 0.012155793 22 8 -0.004084450 -0.013473456 -0.003815222 23 8 0.015489531 0.017518831 -0.010342817 ------------------------------------------------------------------- Cartesian Forces: Max 0.030186104 RMS 0.009736624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018266996 RMS 0.004649285 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.99D-02 DEPred=-4.21D-02 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1816D+00 Trust test= 9.47D-01 RLast= 3.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 4234014 trying DSYEV. Eigenvalues --- 0.00404 0.00455 0.00508 0.00649 0.00986 Eigenvalues --- 0.01140 0.01521 0.01814 0.02115 0.02949 Eigenvalues --- 0.03078 0.03826 0.04058 0.04414 0.04529 Eigenvalues --- 0.04961 0.05105 0.05152 0.05315 0.05557 Eigenvalues --- 0.05651 0.06530 0.07269 0.07372 0.07645 Eigenvalues --- 0.07747 0.08456 0.08820 0.09178 0.10802 Eigenvalues --- 0.12170 0.15481 0.15961 0.15999 0.18214 Eigenvalues --- 0.21011 0.22443 0.23006 0.24688 0.24966 Eigenvalues --- 0.25318 0.25925 0.26796 0.27555 0.28252 Eigenvalues --- 0.28921 0.29488 0.29777 0.36414 0.37188 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37500 0.39236 Eigenvalues --- 0.51736 0.80197 0.93399 RFO step: Lambda=-1.98293248D-02 EMin= 4.04069952D-03 Quartic linear search produced a step of 0.50766. Iteration 1 RMS(Cart)= 0.05996880 RMS(Int)= 0.00437040 Iteration 2 RMS(Cart)= 0.00445884 RMS(Int)= 0.00171615 Iteration 3 RMS(Cart)= 0.00002158 RMS(Int)= 0.00171605 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00171605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87938 -0.00745 -0.02327 -0.01120 -0.03412 2.84526 R2 2.55049 -0.00151 0.01141 -0.01530 -0.00268 2.54781 R3 2.04971 0.00513 0.01406 0.00111 0.01517 2.06488 R4 2.08115 0.01099 0.03002 0.00251 0.03254 2.11368 R5 2.92355 -0.00451 -0.00779 -0.01759 -0.02502 2.89854 R6 2.89667 -0.00177 0.02205 -0.02567 -0.00332 2.89335 R7 2.85419 -0.00761 -0.01539 -0.01039 -0.02527 2.82892 R8 2.07980 0.01092 0.02934 0.00314 0.03248 2.11228 R9 2.90197 -0.00039 0.01821 -0.01685 0.00151 2.90349 R10 2.95776 -0.00660 -0.01087 -0.03364 -0.04602 2.91175 R11 2.04812 0.00561 0.01326 0.00389 0.01714 2.06526 R12 2.08635 0.01121 0.03267 0.00004 0.03270 2.11905 R13 2.07906 0.00955 0.02896 -0.00138 0.02758 2.10664 R14 2.91644 -0.00854 -0.00426 -0.03526 -0.03889 2.87755 R15 2.07770 0.01011 0.02828 0.00150 0.02977 2.10748 R16 2.08488 0.01230 0.03192 0.00493 0.03685 2.12173 R17 2.07326 0.00959 0.02602 0.00243 0.02845 2.10171 R18 2.93583 0.00307 0.01757 -0.01633 0.00052 2.93635 R19 2.90424 -0.00206 -0.00176 -0.01252 -0.01297 2.89126 R20 2.08025 0.01154 0.02957 0.00510 0.03466 2.11491 R21 2.86855 -0.00155 -0.01385 0.01355 -0.00115 2.86740 R22 2.30768 -0.00558 -0.03572 0.03115 -0.00457 2.30311 R23 2.65739 -0.00780 -0.03488 0.01729 -0.01804 2.63934 R24 2.30544 -0.00335 -0.03685 0.03633 -0.00052 2.30491 R25 2.66042 -0.00854 -0.03597 0.02029 -0.01694 2.64348 A1 1.96941 -0.00064 0.00142 0.00601 0.00227 1.97168 A2 2.12898 -0.00339 -0.01476 -0.01198 -0.02478 2.10420 A3 2.18455 0.00400 0.01322 0.00527 0.02052 2.20507 A4 1.93685 0.00053 0.00026 0.01838 0.02019 1.95704 A5 1.83722 0.00003 -0.00264 0.00208 -0.00219 1.83503 A6 1.85396 0.00037 0.00018 0.01990 0.01948 1.87345 A7 1.90836 0.00013 -0.00080 0.00451 0.00367 1.91203 A8 1.96253 0.00061 0.00803 -0.02080 -0.01367 1.94886 A9 1.96050 -0.00169 -0.00564 -0.02155 -0.02633 1.93418 A10 1.93919 0.00172 0.00538 0.00380 0.01045 1.94964 A11 1.90572 -0.00140 -0.00829 0.01505 0.00563 1.91135 A12 1.93242 -0.00017 -0.00253 -0.01603 -0.01964 1.91279 A13 1.98167 0.00073 0.00726 -0.01479 -0.00718 1.97448 A14 1.89716 -0.00142 -0.00579 0.00787 0.00236 1.89952 A15 1.80339 0.00042 0.00361 0.00326 0.00709 1.81048 A16 1.96459 0.00347 0.01540 0.02117 0.03191 1.99650 A17 2.18453 0.00202 0.00501 0.00021 0.00680 2.19133 A18 2.13381 -0.00554 -0.02053 -0.02217 -0.04103 2.09277 A19 1.85823 0.00136 0.00942 0.01318 0.02340 1.88163 A20 2.00373 -0.00199 -0.00631 -0.02930 -0.03538 1.96836 A21 1.85899 0.00151 0.00565 0.02438 0.02819 1.88718 A22 1.89975 -0.00052 -0.00263 -0.01109 -0.01384 1.88591 A23 1.94025 -0.00202 -0.01053 -0.01809 -0.02837 1.91188 A24 1.90295 0.00155 0.00394 0.02022 0.02501 1.92796 A25 1.91755 0.00177 0.00627 -0.00094 0.00407 1.92162 A26 1.98512 -0.00160 -0.00675 -0.01585 -0.02229 1.96284 A27 1.82578 0.00048 0.00099 0.02338 0.02478 1.85056 A28 1.90428 0.00168 0.00583 0.01809 0.02477 1.92905 A29 1.91795 -0.00190 -0.00622 -0.00988 -0.01619 1.90176 A30 1.91157 -0.00061 -0.00065 -0.01551 -0.01619 1.89539 A31 2.02150 -0.00424 -0.01670 -0.04949 -0.06545 1.95604 A32 1.87462 0.00103 0.00747 0.02130 0.02706 1.90168 A33 1.85912 0.00416 0.02257 0.03152 0.05510 1.91422 A34 1.99552 0.00048 0.00001 -0.01407 -0.01395 1.98157 A35 1.91287 -0.00108 -0.00517 -0.00521 -0.00983 1.90304 A36 1.78034 0.00054 -0.00483 0.02900 0.02018 1.80051 A37 1.92894 -0.00210 -0.00597 -0.01367 -0.01914 1.90980 A38 1.85972 0.00036 0.00083 0.01432 0.01565 1.87536 A39 1.96141 0.00149 0.00373 0.00382 0.00888 1.97029 A40 1.96881 0.00163 0.00913 -0.00433 0.00473 1.97354 A41 1.79747 0.00122 0.00194 0.01930 0.01891 1.81638 A42 1.94990 -0.00260 -0.00961 -0.02041 -0.02962 1.92028 A43 2.22280 0.01751 0.03556 0.04177 0.07834 2.30114 A44 1.95880 -0.00554 -0.00996 -0.01112 -0.02427 1.93453 A45 2.10064 -0.01202 -0.02582 -0.03202 -0.05622 2.04442 A46 2.22733 0.01827 0.03249 0.04438 0.07864 2.30597 A47 1.94738 -0.00541 -0.00472 -0.00693 -0.01837 1.92901 A48 2.10696 -0.01303 -0.02850 -0.03945 -0.06480 2.04216 A49 1.81531 0.01209 0.03446 0.05292 0.08223 1.89754 D1 2.87158 0.00412 0.02393 0.10848 0.13087 3.00246 D2 0.80891 0.00367 0.02629 0.09244 0.11721 0.92612 D3 -1.27347 0.00541 0.03398 0.10662 0.13924 -1.13423 D4 -0.29265 0.00257 0.01011 0.07622 0.08600 -0.20665 D5 -2.35533 0.00212 0.01247 0.06019 0.07234 -2.28299 D6 1.84548 0.00386 0.02017 0.07437 0.09437 1.93985 D7 0.33226 -0.00543 -0.03009 -0.13393 -0.16616 0.16610 D8 -2.78567 -0.00298 -0.01598 -0.09626 -0.11214 -2.89781 D9 -2.78584 -0.00371 -0.01585 -0.10020 -0.11747 -2.90331 D10 0.37942 -0.00125 -0.00173 -0.06253 -0.06346 0.31596 D11 -1.19507 0.00126 0.00249 0.02354 0.02716 -1.16791 D12 2.94790 -0.00113 -0.00508 0.01193 0.00782 2.95571 D13 0.86278 0.00017 -0.00119 0.02432 0.02394 0.88672 D14 3.00637 0.00055 0.00407 -0.00153 0.00268 3.00905 D15 0.86615 -0.00184 -0.00350 -0.01314 -0.01667 0.84948 D16 -1.21897 -0.00054 0.00038 -0.00075 -0.00055 -1.21951 D17 0.81489 0.00089 -0.00170 0.03776 0.03607 0.85096 D18 -1.32533 -0.00151 -0.00927 0.02615 0.01672 -1.30861 D19 2.87274 -0.00021 -0.00539 0.03854 0.03284 2.90558 D20 -3.07132 -0.00113 -0.00549 -0.03554 -0.04252 -3.11384 D21 0.95761 0.00069 0.00129 0.00448 0.00378 0.96139 D22 -0.93930 -0.00214 -0.00551 -0.05076 -0.05831 -0.99761 D23 -0.94953 0.00014 -0.00035 -0.01202 -0.01278 -0.96231 D24 3.07940 0.00195 0.00644 0.02800 0.03353 3.11293 D25 1.18249 -0.00088 -0.00037 -0.02724 -0.02856 1.15393 D26 1.21209 -0.00052 0.00047 -0.03873 -0.03759 1.17450 D27 -1.04216 0.00129 0.00726 0.00130 0.00871 -1.03345 D28 -2.93908 -0.00154 0.00045 -0.05395 -0.05338 -2.99246 D29 2.86851 0.00469 0.02305 0.10546 0.12892 2.99743 D30 -0.29597 0.00243 0.00934 0.06936 0.07890 -0.21706 D31 -1.21571 0.00583 0.03021 0.10012 0.13133 -1.08439 D32 1.90300 0.00357 0.01650 0.06402 0.08131 1.98431 D33 0.75853 0.00545 0.02845 0.10379 0.13230 0.89083 D34 -2.40594 0.00319 0.01474 0.06769 0.08228 -2.32367 D35 2.82125 -0.00147 -0.00680 0.01704 0.00939 2.83064 D36 -1.35857 -0.00238 -0.00723 -0.00561 -0.01343 -1.37200 D37 0.74936 -0.00057 -0.00206 0.01920 0.01568 0.76504 D38 -1.28762 0.00023 -0.00083 0.02290 0.02219 -1.26543 D39 0.81574 -0.00068 -0.00125 0.00024 -0.00062 0.81512 D40 2.92368 0.00113 0.00391 0.02505 0.02848 2.95216 D41 0.76408 -0.00086 -0.00201 0.02701 0.02579 0.78987 D42 2.86745 -0.00177 -0.00244 0.00435 0.00297 2.87042 D43 -1.30781 0.00004 0.00272 0.02916 0.03208 -1.27573 D44 -0.96713 0.00128 0.00676 -0.00661 0.00239 -0.96474 D45 -3.11192 0.00031 -0.00139 -0.00231 -0.00178 -3.11370 D46 1.03011 0.00238 0.00771 0.01101 0.01900 1.04911 D47 -3.10184 0.00019 0.00554 -0.00629 0.00036 -3.10148 D48 1.03655 -0.00078 -0.00261 -0.00199 -0.00381 1.03275 D49 -1.10461 0.00129 0.00648 0.01133 0.01698 -1.08763 D50 1.07127 -0.00020 -0.00207 0.00534 0.00375 1.07502 D51 -1.07351 -0.00117 -0.01022 0.00964 -0.00042 -1.07394 D52 3.06851 0.00090 -0.00113 0.02296 0.02036 3.08887 D53 0.36988 -0.00277 -0.01253 -0.05930 -0.07240 0.29748 D54 2.55719 -0.00242 -0.01286 -0.06749 -0.08063 2.47656 D55 -1.62989 -0.00329 -0.01380 -0.08134 -0.09530 -1.72519 D56 -1.64748 -0.00422 -0.02166 -0.07960 -0.10124 -1.74872 D57 0.53982 -0.00387 -0.02200 -0.08779 -0.10946 0.43036 D58 2.63593 -0.00473 -0.02293 -0.10164 -0.12414 2.51179 D59 2.54128 -0.00332 -0.01437 -0.06768 -0.08223 2.45904 D60 -1.55460 -0.00297 -0.01471 -0.07587 -0.09046 -1.64506 D61 0.54150 -0.00384 -0.01564 -0.08972 -0.10514 0.43637 D62 0.06838 -0.00171 -0.00824 -0.02168 -0.03028 0.03811 D63 2.14827 -0.00162 -0.00521 -0.01578 -0.02055 2.12772 D64 -2.03011 -0.00314 -0.01084 -0.03048 -0.04190 -2.07202 D65 -2.20057 0.00276 0.00794 0.03813 0.04546 -2.15511 D66 -0.12069 0.00285 0.01097 0.04403 0.05519 -0.06550 D67 1.98411 0.00133 0.00535 0.02933 0.03383 2.01794 D68 2.01962 0.00349 0.01723 0.03300 0.05152 2.07115 D69 -2.18368 0.00358 0.02026 0.03890 0.06125 -2.12242 D70 -0.07888 0.00206 0.01464 0.02420 0.03990 -0.03898 D71 -1.43816 0.00355 0.01358 0.08322 0.09510 -1.34306 D72 1.75078 0.00518 0.02064 0.11826 0.13684 1.88762 D73 0.76109 0.00038 0.00471 0.03966 0.04369 0.80479 D74 -2.33315 0.00202 0.01176 0.07470 0.08543 -2.24771 D75 2.88216 0.00073 -0.00048 0.03679 0.03384 2.91601 D76 -0.21208 0.00236 0.00658 0.07184 0.07558 -0.13650 D77 1.47877 -0.00166 -0.00525 -0.07534 -0.07739 1.40137 D78 -1.72234 -0.00555 -0.02932 -0.11641 -0.14242 -1.86476 D79 -2.72839 -0.00269 -0.00936 -0.07817 -0.08430 -2.81269 D80 0.35369 -0.00658 -0.03342 -0.11923 -0.14933 0.20436 D81 -0.61069 -0.00134 -0.00218 -0.08208 -0.08270 -0.69339 D82 2.47139 -0.00522 -0.02624 -0.12315 -0.14773 2.32366 D83 0.42934 -0.00299 -0.01762 -0.13739 -0.15638 0.27296 D84 -2.66864 -0.00237 -0.01245 -0.10733 -0.12545 -2.79409 D85 -0.48639 0.00474 0.02703 0.15753 0.18627 -0.30012 D86 2.60037 0.00236 0.00535 0.12286 0.13750 2.73787 Item Value Threshold Converged? Maximum Force 0.018267 0.000450 NO RMS Force 0.004649 0.000300 NO Maximum Displacement 0.342724 0.001800 NO RMS Displacement 0.060157 0.001200 NO Predicted change in Energy=-2.088587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629758 -0.134498 0.021199 2 6 0 -1.274512 0.460443 -0.255079 3 6 0 -3.112212 2.206639 0.131078 4 6 0 -3.556485 0.792124 0.337914 5 1 0 -2.802252 -1.206111 -0.104727 6 1 0 -4.534425 0.587346 0.780759 7 1 0 -3.955398 2.928358 0.263618 8 1 0 -0.486500 -0.324171 -0.375452 9 6 0 -1.912375 2.506230 1.042857 10 1 0 -1.402123 3.423377 0.647991 11 1 0 -2.211283 2.704530 2.098356 12 6 0 -0.957335 1.322251 0.973477 13 1 0 0.101369 1.672556 0.986400 14 1 0 -1.127447 0.663456 1.866600 15 6 0 -1.404278 1.328279 -1.509782 16 1 0 -0.434346 1.786751 -1.802994 17 6 0 -2.539971 2.365885 -1.290660 18 1 0 -2.193118 3.424698 -1.396188 19 6 0 -1.926622 0.480086 -2.671073 20 8 0 -1.379938 -0.337049 -3.391343 21 6 0 -3.551370 2.040071 -2.373851 22 8 0 -4.464268 2.685404 -2.861548 23 8 0 -3.248354 0.813830 -2.974970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505648 0.000000 3 C 2.392856 2.564266 0.000000 4 C 1.348243 2.380978 1.497001 0.000000 5 H 1.092688 2.265833 3.434901 2.181225 0.000000 6 H 2.173877 3.422878 2.250974 1.092891 2.645940 7 H 3.346218 3.680598 1.117769 2.174430 4.308046 8 H 2.187891 1.118514 3.681839 3.343623 2.492753 9 C 2.920936 2.505345 1.536459 2.477539 3.986265 10 H 3.815551 3.100129 2.161494 3.414809 4.894804 11 H 3.542568 3.384099 2.220305 2.926777 4.527244 12 C 2.413700 1.533839 2.476948 2.727738 3.310417 13 H 3.414105 2.214393 3.368075 3.817799 4.231819 14 H 2.509815 2.136437 3.054954 2.872919 3.191612 15 C 2.446512 1.531097 2.526060 2.886769 3.217396 16 H 3.440743 2.204771 3.329851 3.914144 4.177118 17 C 2.825058 2.510882 1.540831 2.482394 3.772849 18 H 3.855842 3.306475 2.158922 3.434578 4.845958 19 C 2.849639 2.502530 3.498380 3.436252 3.193136 20 O 3.639852 3.237786 4.677453 4.463154 3.685117 21 C 3.363686 3.488338 2.548583 2.985141 4.030856 22 O 4.430294 4.681739 3.318597 3.826897 5.050371 23 O 3.202970 3.379163 3.406756 3.327254 3.538003 6 7 8 9 10 6 H 0.000000 7 H 2.466382 0.000000 8 H 4.307364 4.797980 0.000000 9 C 3.259747 2.226959 3.472160 0.000000 10 H 4.227531 2.629069 3.991230 1.121355 0.000000 11 H 3.408155 2.541319 4.274066 1.114785 1.809707 12 C 3.656883 3.474458 2.179909 1.522735 2.172212 13 H 4.765559 4.307762 2.487398 2.180222 2.332463 14 H 3.576638 3.961898 2.532394 2.165751 3.029458 15 C 3.948845 3.494770 2.204453 2.856869 3.007561 16 H 4.992494 4.239335 2.548840 3.286501 3.102009 17 C 3.381098 2.176141 3.505817 2.420512 2.484222 18 H 4.274504 2.471223 4.243639 2.621325 2.191881 19 C 4.327503 4.326937 2.826774 4.230690 4.467018 20 O 5.311471 5.536661 3.145472 5.294323 5.518832 21 C 3.609483 2.812212 4.356222 3.818050 3.957819 22 O 4.203947 3.175633 5.573227 4.667831 4.715740 23 O 3.976277 3.931870 3.959846 4.559824 4.831579 11 12 13 14 15 11 H 0.000000 12 C 2.179090 0.000000 13 H 2.765823 1.115228 0.000000 14 H 2.322584 1.122772 1.817421 0.000000 15 C 3.945122 2.523166 2.935375 3.452329 0.000000 16 H 4.384103 2.863226 2.842666 3.899756 1.112178 17 C 3.421718 2.953003 3.555614 3.855098 1.553847 18 H 3.568027 3.400405 3.743181 4.405212 2.242799 19 C 5.270355 3.864130 4.348774 4.611158 1.529990 20 O 6.330808 4.688658 5.039585 5.358239 2.512803 21 C 4.715717 4.295217 4.976832 5.074633 2.421418 22 O 5.447657 5.372540 6.056205 6.130093 3.610069 23 O 5.512614 4.593201 5.258375 5.287879 2.410819 16 17 18 19 20 16 H 0.000000 17 C 2.243110 0.000000 18 H 2.437548 1.119164 0.000000 19 C 2.165138 2.416191 3.219797 0.000000 20 O 2.815585 3.614470 4.335048 1.218754 0.000000 21 C 3.178976 1.517361 2.172065 2.271938 3.376552 22 O 4.262439 2.504536 2.802135 3.367397 4.350747 23 O 3.199804 2.397412 3.228422 1.396680 2.233577 21 22 23 21 C 0.000000 22 O 1.219708 0.000000 23 O 1.398867 2.234749 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 0.897370 -0.724341 1.419678 2 6 0 1.060239 -1.281659 0.030489 3 6 0 1.088895 1.280604 0.127675 4 6 0 1.032871 0.616206 1.467992 5 1 0 0.629433 -1.378520 2.252880 6 1 0 1.169357 1.208815 2.376065 7 1 0 1.051895 2.394229 0.216427 8 1 0 1.087875 -2.399821 0.025641 9 6 0 2.318641 0.777149 -0.643665 10 1 0 2.166339 1.019544 -1.727863 11 1 0 3.265399 1.262533 -0.310801 12 6 0 2.403590 -0.732841 -0.466370 13 1 0 2.739066 -1.219359 -1.412145 14 1 0 3.150202 -0.964127 0.339667 15 6 0 -0.095166 -0.741206 -0.816391 16 1 0 -0.066937 -1.129395 -1.858241 17 6 0 -0.100021 0.810355 -0.732268 18 1 0 -0.006981 1.304158 -1.732283 19 6 0 -1.429140 -1.129034 -0.175319 20 8 0 -2.044895 -2.180545 -0.152284 21 6 0 -1.444589 1.141973 -0.112145 22 8 0 -2.101475 2.169299 -0.084077 23 8 0 -2.051354 -0.013916 0.390435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3230129 0.8823441 0.6665017 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1899860880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000485 -0.001807 -0.012281 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.147447199373 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005874969 0.002406849 -0.001640768 2 6 0.003640531 -0.005089038 -0.000475849 3 6 -0.001272303 0.005813254 0.002188424 4 6 0.002858826 -0.005057507 0.002159063 5 1 0.001819507 -0.000912411 0.006299162 6 1 -0.003306008 0.000091214 -0.005755850 7 1 0.000561386 0.000891126 0.003139038 8 1 -0.000188155 -0.000145586 -0.003060153 9 6 0.001022999 -0.001058821 -0.001304696 10 1 0.000634814 0.002040879 0.003702937 11 1 -0.003422693 -0.000542637 -0.000273186 12 6 0.000786053 0.001381303 0.001981110 13 1 0.000794362 -0.000950321 -0.002443387 14 1 0.003943641 0.001321751 0.002347207 15 6 -0.011114640 -0.005484482 -0.004124031 16 1 0.001844514 0.002766026 0.001433985 17 6 -0.002340202 -0.004127324 -0.002918160 18 1 0.001755586 -0.000363102 -0.004620345 19 6 0.006315624 0.008404506 0.005752866 20 8 -0.003533589 -0.003610768 0.001321388 21 6 0.006988318 0.004765902 0.002805130 22 8 -0.002696456 -0.005549131 0.003073392 23 8 0.000782854 0.003008317 -0.009587279 ------------------------------------------------------------------- Cartesian Forces: Max 0.011114640 RMS 0.003766713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005511337 RMS 0.001639479 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 DE= -2.01D-02 DEPred=-2.09D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 8.4853D-01 2.3458D+00 Trust test= 9.62D-01 RLast= 7.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00428 0.00479 0.00633 0.01022 Eigenvalues --- 0.01024 0.01504 0.01967 0.02068 0.02919 Eigenvalues --- 0.03112 0.03765 0.04137 0.04443 0.04549 Eigenvalues --- 0.04961 0.04991 0.05064 0.05170 0.05497 Eigenvalues --- 0.05604 0.06467 0.07343 0.07584 0.07746 Eigenvalues --- 0.07822 0.08378 0.08780 0.09254 0.10640 Eigenvalues --- 0.12222 0.15713 0.15959 0.16037 0.18392 Eigenvalues --- 0.20869 0.21520 0.23304 0.24855 0.25270 Eigenvalues --- 0.25569 0.26176 0.27027 0.27881 0.28398 Eigenvalues --- 0.29168 0.29558 0.31129 0.36483 0.37136 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37281 0.37924 0.38680 Eigenvalues --- 0.51815 0.80238 0.93206 RFO step: Lambda=-1.05687142D-02 EMin= 3.87306813D-03 Quartic linear search produced a step of 0.54516. Iteration 1 RMS(Cart)= 0.06365120 RMS(Int)= 0.00693423 Iteration 2 RMS(Cart)= 0.00643552 RMS(Int)= 0.00132432 Iteration 3 RMS(Cart)= 0.00010166 RMS(Int)= 0.00132052 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00132052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84526 0.00344 -0.01860 0.02966 0.01096 2.85622 R2 2.54781 -0.00164 -0.00146 -0.00261 -0.00397 2.54384 R3 2.06488 -0.00012 0.00827 -0.00614 0.00213 2.06701 R4 2.11368 0.00030 0.01774 -0.01119 0.00655 2.12023 R5 2.89854 0.00435 -0.01364 0.02763 0.01431 2.91284 R6 2.89335 0.00232 -0.00181 0.01352 0.01227 2.90562 R7 2.82892 0.00385 -0.01378 0.02510 0.01149 2.84041 R8 2.11228 0.00052 0.01771 -0.01035 0.00735 2.11963 R9 2.90349 0.00124 0.00082 0.01054 0.01128 2.91477 R10 2.91175 0.00536 -0.02509 0.03888 0.01298 2.92473 R11 2.06526 0.00061 0.00935 -0.00425 0.00510 2.07036 R12 2.11905 0.00065 0.01783 -0.01000 0.00783 2.12688 R13 2.10664 0.00056 0.01504 -0.00841 0.00663 2.11327 R14 2.87755 0.00241 -0.02120 0.03070 0.00975 2.88731 R15 2.10748 0.00043 0.01623 -0.00969 0.00654 2.11401 R16 2.12173 0.00049 0.02009 -0.01209 0.00799 2.12973 R17 2.10171 0.00237 0.01551 -0.00220 0.01331 2.11502 R18 2.93635 -0.00156 0.00028 -0.01440 -0.01375 2.92259 R19 2.89126 -0.00551 -0.00707 -0.02351 -0.02947 2.86179 R20 2.11491 0.00064 0.01890 -0.01076 0.00814 2.12305 R21 2.86740 -0.00390 -0.00063 -0.01559 -0.01697 2.85042 R22 2.30311 0.00005 -0.00249 0.00159 -0.00090 2.30221 R23 2.63934 -0.00036 -0.00984 0.00633 -0.00359 2.63575 R24 2.30491 -0.00215 -0.00029 -0.00362 -0.00390 2.30101 R25 2.64348 -0.00101 -0.00924 0.00557 -0.00475 2.63873 A1 1.97168 0.00033 0.00124 0.00838 0.00452 1.97620 A2 2.10420 -0.00049 -0.01351 0.00281 -0.00853 2.09567 A3 2.20507 0.00018 0.01118 -0.00846 0.00498 2.21005 A4 1.95704 0.00069 0.01101 0.00491 0.01704 1.97407 A5 1.83503 -0.00015 -0.00119 0.00743 0.00511 1.84014 A6 1.87345 0.00004 0.01062 0.00692 0.01713 1.89058 A7 1.91203 0.00035 0.00200 0.01161 0.01321 1.92524 A8 1.94886 -0.00070 -0.00745 -0.01775 -0.02579 1.92307 A9 1.93418 -0.00020 -0.01435 -0.01200 -0.02600 1.90817 A10 1.94964 0.00033 0.00570 -0.00706 -0.00064 1.94900 A11 1.91135 0.00043 0.00307 -0.00399 -0.00188 1.90946 A12 1.91279 -0.00103 -0.01071 -0.00643 -0.01753 1.89525 A13 1.97448 -0.00117 -0.00392 -0.01974 -0.02337 1.95112 A14 1.89952 0.00098 0.00129 0.02269 0.02451 1.92403 A15 1.81048 0.00045 0.00386 0.01665 0.02015 1.83063 A16 1.99650 0.00044 0.01739 -0.00454 0.00808 2.00458 A17 2.19133 0.00033 0.00371 -0.00088 0.00479 2.19612 A18 2.09277 -0.00073 -0.02237 0.00839 -0.01198 2.08079 A19 1.88163 0.00021 0.01276 0.00107 0.01462 1.89625 A20 1.96836 -0.00119 -0.01929 -0.01503 -0.03373 1.93462 A21 1.88718 0.00038 0.01537 0.00782 0.02016 1.90734 A22 1.88591 -0.00060 -0.00755 -0.00978 -0.01771 1.86820 A23 1.91188 -0.00002 -0.01547 0.01153 -0.00368 1.90819 A24 1.92796 0.00121 0.01364 0.00501 0.02016 1.94812 A25 1.92162 -0.00072 0.00222 -0.00503 -0.00537 1.91625 A26 1.96284 -0.00044 -0.01215 -0.00930 -0.02060 1.94224 A27 1.85056 0.00067 0.01351 0.01063 0.02490 1.87546 A28 1.92905 0.00128 0.01350 0.00275 0.01716 1.94621 A29 1.90176 0.00021 -0.00882 0.01381 0.00537 1.90713 A30 1.89539 -0.00102 -0.00882 -0.01191 -0.02093 1.87446 A31 1.95604 -0.00151 -0.03568 -0.00481 -0.04011 1.91593 A32 1.90168 0.00113 0.01475 0.00701 0.01983 1.92151 A33 1.91422 0.00128 0.03004 0.00777 0.03804 1.95226 A34 1.98157 -0.00038 -0.00761 -0.01260 -0.01950 1.96207 A35 1.90304 -0.00020 -0.00536 0.00175 -0.00277 1.90027 A36 1.80051 -0.00014 0.01100 0.00209 0.00969 1.81020 A37 1.90980 -0.00046 -0.01043 0.00019 -0.01027 1.89953 A38 1.87536 0.00084 0.00853 0.01968 0.02840 1.90377 A39 1.97029 0.00104 0.00484 0.00815 0.01395 1.98424 A40 1.97354 -0.00016 0.00258 -0.01369 -0.01055 1.96298 A41 1.81638 -0.00013 0.01031 -0.00589 0.00258 1.81896 A42 1.92028 -0.00116 -0.01615 -0.00960 -0.02561 1.89467 A43 2.30114 0.00236 0.04271 -0.01541 0.02712 2.32826 A44 1.93453 0.00180 -0.01323 0.02145 0.00454 1.93907 A45 2.04442 -0.00409 -0.03065 0.00225 -0.02859 2.01583 A46 2.30597 0.00262 0.04287 -0.01577 0.02757 2.33353 A47 1.92901 0.00134 -0.01001 0.02534 0.00815 1.93716 A48 2.04216 -0.00386 -0.03532 0.00516 -0.02969 2.01247 A49 1.89754 -0.00224 0.04483 -0.02900 0.00968 1.90722 D1 3.00246 0.00202 0.07135 0.03898 0.10904 3.11149 D2 0.92612 0.00132 0.06390 0.01780 0.08029 1.00641 D3 -1.13423 0.00160 0.07591 0.02462 0.09954 -1.03468 D4 -0.20665 0.00233 0.04689 0.07953 0.12593 -0.08072 D5 -2.28299 0.00163 0.03944 0.05836 0.09718 -2.18581 D6 1.93985 0.00191 0.05145 0.06518 0.11644 2.05629 D7 0.16610 -0.00221 -0.09058 -0.02930 -0.12091 0.04519 D8 -2.89781 -0.00271 -0.06114 -0.07437 -0.13519 -3.03300 D9 -2.90331 -0.00251 -0.06404 -0.07324 -0.13850 -3.04182 D10 0.31596 -0.00301 -0.03460 -0.11831 -0.15278 0.16318 D11 -1.16791 0.00091 0.01481 0.04360 0.05924 -1.10866 D12 2.95571 0.00010 0.00426 0.05042 0.05557 3.01129 D13 0.88672 0.00117 0.01305 0.06335 0.07704 0.96376 D14 3.00905 -0.00001 0.00146 0.02743 0.02868 3.03773 D15 0.84948 -0.00082 -0.00909 0.03424 0.02502 0.87450 D16 -1.21951 0.00025 -0.00030 0.04717 0.04649 -1.17303 D17 0.85096 0.00078 0.01966 0.05004 0.06949 0.92044 D18 -1.30861 -0.00003 0.00911 0.05685 0.06582 -1.24279 D19 2.90558 0.00103 0.01790 0.06978 0.08729 2.99287 D20 -3.11384 -0.00090 -0.02318 -0.02758 -0.05162 3.11772 D21 0.96139 -0.00017 0.00206 -0.01301 -0.01255 0.94885 D22 -0.99761 -0.00127 -0.03179 -0.02319 -0.05646 -1.05407 D23 -0.96231 -0.00046 -0.00697 -0.02800 -0.03536 -0.99766 D24 3.11293 0.00027 0.01828 -0.01343 0.00372 3.11665 D25 1.15393 -0.00083 -0.01557 -0.02360 -0.04019 1.11373 D26 1.17450 -0.00065 -0.02049 -0.03410 -0.05356 1.12094 D27 -1.03345 0.00008 0.00475 -0.01953 -0.01448 -1.04793 D28 -2.99246 -0.00102 -0.02910 -0.02970 -0.05839 -3.05085 D29 2.99743 0.00196 0.07028 0.03636 0.10746 3.10489 D30 -0.21706 0.00248 0.04301 0.07825 0.12147 -0.09560 D31 -1.08439 0.00100 0.07159 0.00255 0.07545 -1.00894 D32 1.98431 0.00152 0.04433 0.04444 0.08945 2.07376 D33 0.89083 0.00121 0.07212 0.01675 0.08895 0.97977 D34 -2.32367 0.00173 0.04485 0.05864 0.10295 -2.22071 D35 2.83064 0.00063 0.00512 0.06661 0.07102 2.90166 D36 -1.37200 -0.00068 -0.00732 0.04613 0.03863 -1.33337 D37 0.76504 0.00034 0.00855 0.04815 0.05581 0.82085 D38 -1.26543 0.00053 0.01210 0.03971 0.05203 -1.21340 D39 0.81512 -0.00078 -0.00034 0.01922 0.01963 0.83475 D40 2.95216 0.00024 0.01553 0.02125 0.03681 2.98897 D41 0.78987 0.00139 0.01406 0.06716 0.08164 0.87151 D42 2.87042 0.00008 0.00162 0.04667 0.04925 2.91967 D43 -1.27573 0.00110 0.01749 0.04870 0.06643 -1.20930 D44 -0.96474 0.00020 0.00130 -0.00835 -0.00506 -0.96980 D45 -3.11370 0.00015 -0.00097 -0.00407 -0.00361 -3.11731 D46 1.04911 0.00037 0.01036 -0.01069 -0.00024 1.04887 D47 -3.10148 -0.00019 0.00020 -0.01007 -0.00862 -3.11010 D48 1.03275 -0.00024 -0.00208 -0.00580 -0.00717 1.02557 D49 -1.08763 -0.00002 0.00925 -0.01241 -0.00380 -1.09143 D50 1.07502 0.00046 0.00204 -0.00717 -0.00490 1.07012 D51 -1.07394 0.00040 -0.00023 -0.00290 -0.00345 -1.07739 D52 3.08887 0.00063 0.01110 -0.00951 -0.00008 3.08879 D53 0.29748 -0.00140 -0.03947 -0.06229 -0.10207 0.19541 D54 2.47656 -0.00157 -0.04395 -0.07582 -0.12023 2.35633 D55 -1.72519 -0.00192 -0.05196 -0.08018 -0.13219 -1.85739 D56 -1.74872 -0.00185 -0.05519 -0.07436 -0.12927 -1.87799 D57 0.43036 -0.00203 -0.05967 -0.08789 -0.14744 0.28292 D58 2.51179 -0.00238 -0.06768 -0.09225 -0.15939 2.35239 D59 2.45904 -0.00185 -0.04483 -0.07257 -0.11743 2.34162 D60 -1.64506 -0.00202 -0.04932 -0.08610 -0.13559 -1.78065 D61 0.43637 -0.00237 -0.05732 -0.09047 -0.14755 0.28882 D62 0.03811 -0.00031 -0.01650 0.00480 -0.01193 0.02618 D63 2.12772 0.00034 -0.01120 0.02097 0.01003 2.13775 D64 -2.07202 -0.00123 -0.02284 -0.00156 -0.02454 -2.09656 D65 -2.15511 0.00107 0.02478 0.01490 0.03931 -2.11580 D66 -0.06550 0.00171 0.03009 0.03107 0.06128 -0.00422 D67 2.01794 0.00015 0.01844 0.00855 0.02671 2.04465 D68 2.07115 0.00158 0.02809 0.01775 0.04636 2.11751 D69 -2.12242 0.00222 0.03339 0.03391 0.06832 -2.05410 D70 -0.03898 0.00066 0.02175 0.01139 0.03376 -0.00522 D71 -1.34306 0.00283 0.05184 0.14455 0.19616 -1.14691 D72 1.88762 0.00214 0.07460 0.02526 0.09916 1.98678 D73 0.80479 0.00165 0.02382 0.14473 0.16876 0.97355 D74 -2.24771 0.00096 0.04657 0.02544 0.07177 -2.17595 D75 2.91601 0.00104 0.01845 0.13207 0.15002 3.06602 D76 -0.13650 0.00035 0.04120 0.01278 0.05302 -0.08347 D77 1.40137 -0.00216 -0.04219 -0.18448 -0.22582 1.17556 D78 -1.86476 -0.00139 -0.07764 -0.03249 -0.10840 -1.97316 D79 -2.81269 -0.00225 -0.04596 -0.18368 -0.22935 -3.04203 D80 0.20436 -0.00148 -0.08141 -0.03170 -0.11193 0.09244 D81 -0.69339 -0.00311 -0.04509 -0.20825 -0.25312 -0.94652 D82 2.32366 -0.00234 -0.08054 -0.05626 -0.13571 2.18795 D83 0.27296 -0.00174 -0.08525 -0.04016 -0.12692 0.14604 D84 -2.79409 -0.00263 -0.06839 -0.13878 -0.20783 -3.00192 D85 -0.30012 0.00228 0.10155 0.04731 0.15053 -0.14959 D86 2.73787 0.00338 0.07496 0.17178 0.24843 2.98631 Item Value Threshold Converged? Maximum Force 0.005511 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.320664 0.001800 NO RMS Displacement 0.064949 0.001200 NO Predicted change in Energy=-1.014574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.644976 -0.140432 0.076608 2 6 0 -1.287507 0.439089 -0.248818 3 6 0 -3.114300 2.215387 0.122016 4 6 0 -3.583471 0.798495 0.299626 5 1 0 -2.795564 -1.223766 0.064961 6 1 0 -4.607015 0.613171 0.643612 7 1 0 -3.946061 2.950404 0.283401 8 1 0 -0.499863 -0.344717 -0.404061 9 6 0 -1.923043 2.482699 1.064638 10 1 0 -1.423814 3.441333 0.750734 11 1 0 -2.272643 2.624723 2.117343 12 6 0 -0.923807 1.332184 0.953701 13 1 0 0.127225 1.707651 0.877430 14 1 0 -0.987202 0.693828 1.880318 15 6 0 -1.423471 1.311223 -1.507816 16 1 0 -0.435045 1.773482 -1.756790 17 6 0 -2.534361 2.367907 -1.304791 18 1 0 -2.157657 3.417957 -1.437754 19 6 0 -1.903679 0.509787 -2.699659 20 8 0 -1.415964 -0.398197 -3.349198 21 6 0 -3.530411 2.073157 -2.398507 22 8 0 -4.546036 2.624361 -2.782345 23 8 0 -3.174339 0.920758 -3.102067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511446 0.000000 3 C 2.402542 2.574863 0.000000 4 C 1.346140 2.387763 1.503080 0.000000 5 H 1.093813 2.266667 3.454363 2.182981 0.000000 6 H 2.176925 3.441783 2.251079 1.095588 2.643961 7 H 3.359888 3.695655 1.121660 2.182303 4.335327 8 H 2.207779 1.121978 3.696778 3.363145 2.502589 9 C 2.894513 2.511059 1.542428 2.485721 3.936818 10 H 3.843790 3.167200 2.180819 3.442704 4.910717 11 H 3.456778 3.368413 2.203922 2.890929 4.392788 12 C 2.429056 1.541411 2.503998 2.790421 3.290321 13 H 3.426635 2.208880 3.366887 3.863895 4.218531 14 H 2.587967 2.165248 3.151399 3.041407 3.200447 15 C 2.471797 1.537589 2.516499 2.862750 3.283663 16 H 3.450828 2.186613 3.302060 3.884847 4.227804 17 C 2.865705 2.527857 1.547698 2.477467 3.852865 18 H 3.897808 3.323309 2.189571 3.451524 4.920434 19 C 2.946178 2.528099 3.512338 3.449748 3.382867 20 O 3.648707 3.214017 4.665243 4.409544 3.773770 21 C 3.436592 3.510264 2.558596 2.984544 4.180715 22 O 4.408143 4.670351 3.263808 3.709294 5.096998 23 O 3.392687 3.454442 3.474821 3.428389 3.843504 6 7 8 9 10 6 H 0.000000 7 H 2.455458 0.000000 8 H 4.345557 4.817334 0.000000 9 C 3.297894 2.218486 3.489527 0.000000 10 H 4.259431 2.611731 4.064654 1.125497 0.000000 11 H 3.415775 2.503944 4.279930 1.118293 1.804157 12 C 3.765522 3.493130 2.198918 1.527896 2.177089 13 H 4.864729 4.299879 2.499534 2.199851 2.329684 14 H 3.826094 4.049337 2.556260 2.177429 3.002562 15 C 3.905237 3.501261 2.193961 2.870444 3.104580 16 H 4.951120 4.227855 2.514129 3.267658 3.169712 17 C 3.342345 2.203305 3.508394 2.449711 2.571137 18 H 4.265942 2.525741 4.239636 2.681737 2.308366 19 C 4.300717 4.361946 2.823233 4.250022 4.552960 20 O 5.210393 5.550702 3.084790 5.295153 5.617072 21 C 3.541910 2.852184 4.359834 3.839887 4.028322 22 O 3.973133 3.140871 5.553663 4.658266 4.785224 23 O 4.022099 4.021990 4.004184 4.622427 4.925618 11 12 13 14 15 11 H 0.000000 12 C 2.200927 0.000000 13 H 2.852678 1.118687 0.000000 14 H 2.331716 1.127003 1.809853 0.000000 15 C 3.948184 2.511807 2.872492 3.471450 0.000000 16 H 4.371532 2.789337 2.694364 3.833939 1.119222 17 C 3.441722 2.960979 3.504578 3.916780 1.546570 18 H 3.644332 3.404687 3.675039 4.449770 2.232099 19 C 5.273765 3.870856 4.284275 4.674397 1.514394 20 O 6.305158 4.663837 4.967938 5.359496 2.512541 21 C 4.720075 4.310537 4.923785 5.165153 2.411031 22 O 5.401413 5.361745 6.006137 6.175167 3.619277 23 O 5.564063 4.656546 5.230289 5.446029 2.399925 16 17 18 19 20 16 H 0.000000 17 C 2.228177 0.000000 18 H 2.402806 1.123472 0.000000 19 C 2.154719 2.407494 3.180309 0.000000 20 O 2.866034 3.616870 4.332063 1.218279 0.000000 21 C 3.175358 1.508379 2.148485 2.276197 3.388553 22 O 4.321575 2.509137 2.853432 3.385308 4.387999 23 O 3.168697 2.394580 3.168531 1.394779 2.211923 21 22 23 21 C 0.000000 22 O 1.217642 0.000000 23 O 1.396355 2.210438 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 0.955766 -0.687965 1.454685 2 6 0 1.074878 -1.279630 0.068967 3 6 0 1.074006 1.295004 0.103366 4 6 0 0.988703 0.657752 1.461999 5 1 0 0.807767 -1.341811 2.318982 6 1 0 1.015185 1.293774 2.353677 7 1 0 1.060024 2.414629 0.169427 8 1 0 1.078129 -2.401603 0.068049 9 6 0 2.331741 0.780132 -0.626082 10 1 0 2.255052 1.056597 -1.714397 11 1 0 3.252920 1.272776 -0.226947 12 6 0 2.404443 -0.740341 -0.494392 13 1 0 2.658245 -1.224903 -1.470223 14 1 0 3.216839 -1.011822 0.238033 15 6 0 -0.090609 -0.751794 -0.783798 16 1 0 -0.011846 -1.156124 -1.824457 17 6 0 -0.114692 0.794261 -0.751985 18 1 0 -0.044643 1.246014 -1.778242 19 6 0 -1.434526 -1.143836 -0.206234 20 8 0 -1.998608 -2.212172 -0.049155 21 6 0 -1.464707 1.131873 -0.170020 22 8 0 -2.067476 2.174926 0.007072 23 8 0 -2.138628 -0.022787 0.232966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131266 0.8792550 0.6610456 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2392246469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005685 0.000463 -0.003363 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.156439216691 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001486802 0.005219820 -0.006182088 2 6 -0.000724800 -0.002163773 0.003098000 3 6 0.001627134 0.002696796 -0.002428100 4 6 0.003068510 -0.000081634 0.005368668 5 1 0.000844428 0.000866149 0.003315223 6 1 0.000042676 -0.000146982 -0.003598032 7 1 0.002686793 -0.001121913 -0.000023599 8 1 -0.003168017 0.000825277 -0.000315675 9 6 0.001009737 -0.000148160 -0.004999228 10 1 -0.001799924 -0.001472000 0.001756387 11 1 -0.000737504 -0.002707060 -0.001346538 12 6 -0.003103547 -0.001501880 0.001020689 13 1 -0.002125968 0.000409804 -0.002172805 14 1 0.001775428 0.002135739 -0.002467138 15 6 0.001996485 -0.001631039 0.001314398 16 1 -0.000090467 0.001557654 0.000867683 17 6 -0.000900563 0.002559962 0.005823103 18 1 0.000869040 -0.002118918 -0.000004971 19 6 -0.001177782 -0.002756486 0.004798428 20 8 0.003146637 -0.003080190 -0.001459902 21 6 -0.002024261 -0.004131000 0.004448828 22 8 -0.004612515 0.003711878 -0.000139824 23 8 0.001911678 0.003077955 -0.006673506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673506 RMS 0.002710447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006155965 RMS 0.001525371 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= -8.99D-03 DEPred=-1.01D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 9.67D-01 DXNew= 1.4270D+00 2.8997D+00 Trust test= 8.86D-01 RLast= 9.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00403 0.00514 0.00676 0.00755 Eigenvalues --- 0.01029 0.01409 0.01966 0.02056 0.02838 Eigenvalues --- 0.03099 0.03727 0.04198 0.04524 0.04638 Eigenvalues --- 0.04816 0.04967 0.04995 0.05073 0.05501 Eigenvalues --- 0.05583 0.06366 0.07400 0.07774 0.07805 Eigenvalues --- 0.07927 0.08297 0.08756 0.09365 0.10514 Eigenvalues --- 0.12275 0.15845 0.15979 0.16224 0.18512 Eigenvalues --- 0.21300 0.21782 0.23469 0.25002 0.25431 Eigenvalues --- 0.25698 0.26668 0.27178 0.27959 0.28540 Eigenvalues --- 0.29177 0.29538 0.33559 0.36548 0.37178 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37286 0.38088 0.39769 Eigenvalues --- 0.51919 0.80252 0.94247 RFO step: Lambda=-5.67624029D-03 EMin= 3.72552303D-03 Quartic linear search produced a step of 0.36296. Iteration 1 RMS(Cart)= 0.05162351 RMS(Int)= 0.00584796 Iteration 2 RMS(Cart)= 0.00454637 RMS(Int)= 0.00173113 Iteration 3 RMS(Cart)= 0.00007152 RMS(Int)= 0.00172948 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00172948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85622 -0.00539 0.00398 -0.01838 -0.01460 2.84162 R2 2.54384 -0.00231 -0.00144 -0.00571 -0.00760 2.53623 R3 2.06701 -0.00101 0.00077 -0.00409 -0.00332 2.06369 R4 2.12023 -0.00276 0.00238 -0.01045 -0.00808 2.11216 R5 2.91284 -0.00448 0.00519 -0.01494 -0.00941 2.90344 R6 2.90562 -0.00345 0.00445 -0.00863 -0.00420 2.90143 R7 2.84041 -0.00213 0.00417 -0.00821 -0.00422 2.83619 R8 2.11963 -0.00273 0.00267 -0.01033 -0.00766 2.11197 R9 2.91477 -0.00574 0.00409 -0.01859 -0.01426 2.90050 R10 2.92473 -0.00616 0.00471 -0.02037 -0.01591 2.90881 R11 2.07036 -0.00114 0.00185 -0.00455 -0.00270 2.06766 R12 2.12688 -0.00254 0.00284 -0.00939 -0.00655 2.12033 R13 2.11327 -0.00138 0.00241 -0.00533 -0.00292 2.11034 R14 2.88731 -0.00354 0.00354 -0.00627 -0.00186 2.88544 R15 2.11401 -0.00171 0.00237 -0.00681 -0.00444 2.10958 R16 2.12973 -0.00334 0.00290 -0.01265 -0.00975 2.11997 R17 2.11502 0.00037 0.00483 0.00072 0.00555 2.12057 R18 2.92259 0.00101 -0.00499 0.00201 -0.00312 2.91947 R19 2.86179 0.00050 -0.01070 -0.00099 -0.01085 2.85094 R20 2.12305 -0.00169 0.00295 -0.00719 -0.00423 2.11882 R21 2.85042 0.00174 -0.00616 0.00362 -0.00326 2.84716 R22 2.30221 0.00433 -0.00033 0.00441 0.00408 2.30630 R23 2.63575 0.00390 -0.00130 0.01330 0.01226 2.64801 R24 2.30101 0.00557 -0.00142 0.00520 0.00379 2.30480 R25 2.63873 0.00381 -0.00172 0.01325 0.01085 2.64958 A1 1.97620 0.00090 0.00164 0.01054 0.01109 1.98729 A2 2.09567 -0.00037 -0.00310 -0.00297 -0.00640 2.08926 A3 2.21005 -0.00046 0.00181 -0.00492 -0.00345 2.20660 A4 1.97407 0.00001 0.00618 -0.00522 0.00052 1.97459 A5 1.84014 -0.00003 0.00185 0.01088 0.01243 1.85257 A6 1.89058 0.00018 0.00622 0.00068 0.00742 1.89800 A7 1.92524 0.00078 0.00479 0.01278 0.01787 1.94311 A8 1.92307 0.00000 -0.00936 0.00116 -0.00794 1.91513 A9 1.90817 -0.00100 -0.00944 -0.02099 -0.03132 1.87685 A10 1.94900 0.00052 -0.00023 0.00426 0.00349 1.95249 A11 1.90946 -0.00059 -0.00068 -0.01229 -0.01312 1.89634 A12 1.89525 0.00024 -0.00636 0.00122 -0.00460 1.89065 A13 1.95112 0.00002 -0.00848 -0.00402 -0.01187 1.93925 A14 1.92403 -0.00001 0.00890 0.00683 0.01622 1.94025 A15 1.83063 -0.00023 0.00731 0.00399 0.01001 1.84063 A16 2.00458 -0.00026 0.00293 -0.00351 -0.00160 2.00298 A17 2.19612 -0.00005 0.00174 0.00107 0.00252 2.19864 A18 2.08079 0.00036 -0.00435 0.00542 0.00077 2.08156 A19 1.89625 -0.00064 0.00531 -0.00027 0.00512 1.90137 A20 1.93462 -0.00039 -0.01224 -0.01261 -0.02413 1.91049 A21 1.90734 0.00082 0.00732 0.00820 0.01355 1.92089 A22 1.86820 0.00050 -0.00643 0.00661 -0.00008 1.86812 A23 1.90819 0.00062 -0.00134 0.01256 0.01149 1.91968 A24 1.94812 -0.00092 0.00732 -0.01392 -0.00591 1.94221 A25 1.91625 0.00045 -0.00195 0.00400 0.00012 1.91637 A26 1.94224 -0.00043 -0.00748 -0.01304 -0.01979 1.92245 A27 1.87546 -0.00015 0.00904 0.00546 0.01474 1.89021 A28 1.94621 -0.00016 0.00623 -0.01192 -0.00543 1.94078 A29 1.90713 -0.00001 0.00195 0.01195 0.01436 1.92149 A30 1.87446 0.00029 -0.00760 0.00470 -0.00302 1.87144 A31 1.91593 0.00042 -0.01456 0.00033 -0.01493 1.90100 A32 1.92151 -0.00063 0.00720 -0.00318 0.00327 1.92478 A33 1.95226 -0.00052 0.01381 0.00325 0.01903 1.97129 A34 1.96207 -0.00040 -0.00708 -0.01164 -0.01779 1.94428 A35 1.90027 0.00002 -0.00101 0.00488 0.00468 1.90495 A36 1.81020 0.00111 0.00352 0.00665 0.00688 1.81709 A37 1.89953 0.00008 -0.00373 0.00670 0.00318 1.90271 A38 1.90377 0.00008 0.01031 -0.00078 0.00885 1.91262 A39 1.98424 -0.00063 0.00506 -0.00491 0.00237 1.98661 A40 1.96298 -0.00044 -0.00383 -0.01348 -0.01640 1.94659 A41 1.81896 0.00062 0.00094 0.00546 0.00290 1.82186 A42 1.89467 0.00028 -0.00930 0.00660 -0.00200 1.89267 A43 2.32826 -0.00159 0.00984 -0.01560 -0.00574 2.32252 A44 1.93907 -0.00060 0.00165 0.00593 -0.00225 1.93682 A45 2.01583 0.00219 -0.01038 0.01079 0.00019 2.01602 A46 2.33353 -0.00189 0.01001 -0.01917 -0.00793 2.32560 A47 1.93716 -0.00078 0.00296 0.00596 -0.00320 1.93396 A48 2.01247 0.00266 -0.01077 0.01221 0.00235 2.01482 A49 1.90722 0.00005 0.00351 0.00946 0.00136 1.90858 D1 3.11149 -0.00009 0.03958 0.00117 0.04064 -3.13105 D2 1.00641 -0.00104 0.02914 -0.01872 0.00983 1.01623 D3 -1.03468 0.00004 0.03613 -0.00033 0.03619 -0.99849 D4 -0.08072 0.00118 0.04571 0.05393 0.09944 0.01872 D5 -2.18581 0.00023 0.03527 0.03404 0.06862 -2.11719 D6 2.05629 0.00132 0.04226 0.05243 0.09498 2.15127 D7 0.04519 0.00027 -0.04389 0.01039 -0.03376 0.01143 D8 -3.03300 -0.00060 -0.04907 -0.04543 -0.09477 -3.12777 D9 -3.04182 -0.00111 -0.05027 -0.04662 -0.09717 -3.13898 D10 0.16318 -0.00198 -0.05545 -0.10244 -0.15818 0.00500 D11 -1.10866 0.00080 0.02150 0.04085 0.06239 -1.04627 D12 3.01129 0.00098 0.02017 0.06233 0.08265 3.09394 D13 0.96376 0.00096 0.02796 0.06060 0.08859 1.05236 D14 3.03773 0.00036 0.01041 0.03328 0.04342 3.08115 D15 0.87450 0.00054 0.00908 0.05475 0.06368 0.93818 D16 -1.17303 0.00052 0.01687 0.05302 0.06962 -1.10340 D17 0.92044 0.00051 0.02522 0.03729 0.06232 0.98276 D18 -1.24279 0.00069 0.02389 0.05876 0.08257 -1.16022 D19 2.99287 0.00067 0.03168 0.05703 0.08852 3.08139 D20 3.11772 -0.00088 -0.01874 -0.03066 -0.04942 3.06830 D21 0.94885 -0.00024 -0.00455 -0.01399 -0.01923 0.92962 D22 -1.05407 -0.00092 -0.02049 -0.02213 -0.04129 -1.09535 D23 -0.99766 -0.00075 -0.01283 -0.03597 -0.04900 -1.04666 D24 3.11665 -0.00011 0.00135 -0.01930 -0.01881 3.09783 D25 1.11373 -0.00078 -0.01459 -0.02744 -0.04087 1.07286 D26 1.12094 -0.00042 -0.01944 -0.03291 -0.05159 1.06935 D27 -1.04793 0.00022 -0.00526 -0.01624 -0.02141 -1.06934 D28 -3.05085 -0.00046 -0.02119 -0.02438 -0.04346 -3.09431 D29 3.10489 0.00050 0.03900 0.00070 0.03964 -3.13866 D30 -0.09560 0.00130 0.04409 0.05241 0.09632 0.00072 D31 -1.00894 0.00048 0.02738 -0.01034 0.01759 -0.99135 D32 2.07376 0.00127 0.03247 0.04137 0.07427 2.14803 D33 0.97977 0.00003 0.03228 -0.01142 0.02015 0.99992 D34 -2.22071 0.00082 0.03737 0.04030 0.07682 -2.14389 D35 2.90166 0.00048 0.02578 0.05009 0.07558 2.97724 D36 -1.33337 0.00048 0.01402 0.05069 0.06473 -1.26864 D37 0.82085 -0.00038 0.02026 0.03029 0.05034 0.87119 D38 -1.21340 0.00074 0.01888 0.04386 0.06271 -1.15069 D39 0.83475 0.00074 0.00713 0.04447 0.05186 0.88661 D40 2.98897 -0.00012 0.01336 0.02407 0.03748 3.02645 D41 0.87151 0.00059 0.02963 0.05236 0.08192 0.95343 D42 2.91967 0.00060 0.01788 0.05297 0.07107 2.99074 D43 -1.20930 -0.00026 0.02411 0.03257 0.05668 -1.15262 D44 -0.96980 0.00047 -0.00184 -0.00105 -0.00198 -0.97178 D45 -3.11731 0.00092 -0.00131 0.01180 0.01063 -3.10668 D46 1.04887 0.00092 -0.00009 0.00720 0.00512 1.05400 D47 -3.11010 -0.00032 -0.00313 -0.01147 -0.01370 -3.12380 D48 1.02557 0.00012 -0.00260 0.00138 -0.00109 1.02448 D49 -1.09143 0.00013 -0.00138 -0.00323 -0.00659 -1.09803 D50 1.07012 -0.00021 -0.00178 -0.01262 -0.01420 1.05592 D51 -1.07739 0.00023 -0.00125 0.00023 -0.00159 -1.07898 D52 3.08879 0.00024 -0.00003 -0.00437 -0.00710 3.08169 D53 0.19541 -0.00040 -0.03705 -0.04277 -0.08009 0.11532 D54 2.35633 -0.00074 -0.04364 -0.06492 -0.10890 2.24742 D55 -1.85739 -0.00049 -0.04798 -0.05876 -0.10682 -1.96421 D56 -1.87799 -0.00048 -0.04692 -0.05474 -0.10168 -1.97968 D57 0.28292 -0.00082 -0.05351 -0.07689 -0.13049 0.15243 D58 2.35239 -0.00057 -0.05785 -0.07073 -0.12841 2.22398 D59 2.34162 -0.00094 -0.04262 -0.06243 -0.10527 2.23635 D60 -1.78065 -0.00128 -0.04921 -0.08458 -0.13408 -1.91474 D61 0.28882 -0.00102 -0.05355 -0.07842 -0.13200 0.15682 D62 0.02618 0.00015 -0.00433 0.01007 0.00566 0.03184 D63 2.13775 0.00002 0.00364 0.00499 0.00839 2.14614 D64 -2.09656 0.00051 -0.00891 0.00939 -0.00039 -2.09694 D65 -2.11580 0.00035 0.01427 0.02010 0.03457 -2.08123 D66 -0.00422 0.00022 0.02224 0.01502 0.03729 0.03307 D67 2.04465 0.00070 0.00969 0.01941 0.02852 2.07318 D68 2.11751 -0.00014 0.01683 0.01607 0.03371 2.15122 D69 -2.05410 -0.00027 0.02480 0.01098 0.03643 -2.01767 D70 -0.00522 0.00022 0.01225 0.01538 0.02766 0.02244 D71 -1.14691 -0.00059 0.07120 -0.07817 -0.00711 -1.15401 D72 1.98678 0.00093 0.03599 0.10892 0.14465 2.13143 D73 0.97355 -0.00039 0.06125 -0.07233 -0.01027 0.96328 D74 -2.17595 0.00113 0.02605 0.11475 0.14149 -2.03446 D75 3.06602 -0.00025 0.05445 -0.07994 -0.02499 3.04103 D76 -0.08347 0.00127 0.01925 0.10714 0.12677 0.04329 D77 1.17556 0.00001 -0.08196 0.04602 -0.03581 1.13975 D78 -1.97316 -0.00182 -0.03934 -0.14284 -0.18153 -2.15469 D79 -3.04203 0.00017 -0.08324 0.05503 -0.02883 -3.07087 D80 0.09244 -0.00167 -0.04063 -0.13382 -0.17455 -0.08212 D81 -0.94652 0.00012 -0.09187 0.04551 -0.04728 -0.99380 D82 2.18795 -0.00171 -0.04926 -0.14335 -0.19300 1.99495 D83 0.14604 -0.00242 -0.04607 -0.19726 -0.24345 -0.09742 D84 -3.00192 -0.00121 -0.07544 -0.04678 -0.12079 -3.12271 D85 -0.14959 0.00259 0.05464 0.20802 0.26258 0.11299 D86 2.98631 0.00111 0.09017 0.05686 0.14516 3.13146 Item Value Threshold Converged? Maximum Force 0.006156 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.260588 0.001800 NO RMS Displacement 0.052995 0.001200 NO Predicted change in Energy=-4.433788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663080 -0.132902 0.118395 2 6 0 -1.308453 0.416077 -0.234844 3 6 0 -3.117110 2.219770 0.122336 4 6 0 -3.597972 0.810601 0.310887 5 1 0 -2.804268 -1.212496 0.202858 6 1 0 -4.642109 0.634065 0.586204 7 1 0 -3.931896 2.964550 0.296907 8 1 0 -0.542154 -0.380041 -0.402904 9 6 0 -1.932481 2.464760 1.067053 10 1 0 -1.460530 3.450088 0.811434 11 1 0 -2.304023 2.542630 2.117299 12 6 0 -0.907430 1.342191 0.923656 13 1 0 0.117266 1.750685 0.752356 14 1 0 -0.869083 0.732761 1.864749 15 6 0 -1.440577 1.282657 -1.495376 16 1 0 -0.447536 1.755739 -1.717408 17 6 0 -2.541551 2.348602 -1.299462 18 1 0 -2.142172 3.385314 -1.450750 19 6 0 -1.896706 0.500193 -2.701913 20 8 0 -1.384600 -0.391350 -3.359462 21 6 0 -3.540958 2.059118 -2.389135 22 8 0 -4.565700 2.612315 -2.751644 23 8 0 -3.079881 1.035157 -3.228655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503719 0.000000 3 C 2.396085 2.579171 0.000000 4 C 1.342116 2.386497 1.500846 0.000000 5 H 1.092058 2.254173 3.447435 2.175904 0.000000 6 H 2.173393 3.440188 2.248389 1.094160 2.633325 7 H 3.352010 3.695933 1.117608 2.179724 4.327598 8 H 2.197990 1.117705 3.696660 3.356360 2.485375 9 C 2.860345 2.506281 1.534880 2.466149 3.876732 10 H 3.842427 3.212950 2.175499 3.433089 4.890367 11 H 3.359019 3.323546 2.178353 2.817331 4.244561 12 C 2.430360 1.536434 2.508973 2.810177 3.262509 13 H 3.417621 2.188246 3.328386 3.857674 4.197350 14 H 2.649065 2.168323 3.209489 3.141239 3.207934 15 C 2.470339 1.535368 2.511163 2.853029 3.312014 16 H 3.441769 2.175746 3.275151 3.864262 4.248768 17 C 2.860585 2.527566 1.539278 2.464690 3.873939 18 H 3.887339 3.315099 2.187144 3.442654 4.930785 19 C 2.990364 2.537626 3.524587 3.473848 3.492086 20 O 3.714404 3.228153 4.684278 4.451423 3.921717 21 C 3.444318 3.510645 2.552048 2.975259 4.238467 22 O 4.403783 4.665554 3.242263 3.682630 5.144016 23 O 3.569429 3.533287 3.554411 3.584299 4.111349 6 7 8 9 10 6 H 0.000000 7 H 2.453417 0.000000 8 H 4.337785 4.813146 0.000000 9 C 3.305259 2.200131 3.490942 0.000000 10 H 4.254780 2.570629 4.121641 1.122030 0.000000 11 H 3.384304 2.478268 4.242359 1.116746 1.800067 12 C 3.816168 3.488877 2.204376 1.526910 2.182142 13 H 4.891430 4.251660 2.511863 2.193262 2.319677 14 H 3.984989 4.101199 2.547049 2.183335 2.973743 15 C 3.873429 3.499673 2.182939 2.864503 3.165364 16 H 4.915203 4.202316 2.509667 3.234347 3.208118 17 C 3.302683 2.204733 3.499557 2.446396 2.614912 18 H 4.238896 2.536624 4.223261 2.689001 2.363538 19 C 4.285659 4.382690 2.809816 4.250401 4.608225 20 O 5.218345 5.578514 3.074260 5.296373 5.670872 21 C 3.477924 2.861374 4.345968 3.833664 4.062834 22 O 3.880792 3.133599 5.537120 4.640912 4.799945 23 O 4.141809 4.108293 4.053111 4.670481 4.977601 11 12 13 14 15 11 H 0.000000 12 C 2.194609 0.000000 13 H 2.890135 1.116339 0.000000 14 H 2.323459 1.121842 1.801797 0.000000 15 C 3.922306 2.477803 2.774567 3.452452 0.000000 16 H 4.332519 2.712517 2.533528 3.749138 1.122157 17 C 3.430499 2.936915 3.411271 3.926872 1.544916 18 H 3.669780 3.367009 3.553976 4.432756 2.217069 19 C 5.249977 3.851283 4.189486 4.686629 1.508654 20 O 6.280803 4.645208 4.873496 5.368590 2.506043 21 C 4.698057 4.292324 4.831842 5.195543 2.411078 22 O 5.369045 5.338913 5.911903 6.205544 3.621132 23 O 5.608355 4.696328 5.155791 5.560740 2.398506 16 17 18 19 20 16 H 0.000000 17 C 2.216092 0.000000 18 H 2.366096 1.121233 0.000000 19 C 2.155398 2.408175 3.154296 0.000000 20 O 2.860842 3.617937 4.298870 1.220440 0.000000 21 C 3.180018 1.506652 2.143820 2.287278 3.405321 22 O 4.331587 2.505106 2.857156 3.403977 4.417108 23 O 3.119671 2.395145 3.092488 1.401266 2.219462 21 22 23 21 C 0.000000 22 O 1.219646 0.000000 23 O 1.402099 2.218699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015682 -0.644836 1.472085 2 6 0 1.076612 -1.283867 0.112271 3 6 0 1.086992 1.294890 0.067235 4 6 0 1.029498 0.696885 1.442597 5 1 0 0.973819 -1.273480 2.364074 6 1 0 1.005075 1.359168 2.313212 7 1 0 1.099413 2.411972 0.099175 8 1 0 1.053593 -2.400683 0.150449 9 6 0 2.326800 0.748649 -0.654118 10 1 0 2.283755 1.052740 -1.733297 11 1 0 3.244811 1.213062 -0.219722 12 6 0 2.369693 -0.773538 -0.542051 13 1 0 2.507445 -1.248269 -1.542984 14 1 0 3.236078 -1.088669 0.097166 15 6 0 -0.101130 -0.769604 -0.727855 16 1 0 -0.015353 -1.184443 -1.766983 17 6 0 -0.118039 0.775191 -0.737247 18 1 0 -0.075813 1.180835 -1.781677 19 6 0 -1.443484 -1.148652 -0.153013 20 8 0 -2.011648 -2.217479 0.002780 21 6 0 -1.451951 1.138563 -0.138382 22 8 0 -2.026423 2.199442 0.040658 23 8 0 -2.219036 -0.010001 0.102994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093417 0.8752967 0.6556347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8358328378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.007665 -0.005003 0.003296 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158547312628 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002173301 -0.000845580 -0.001949989 2 6 -0.000298346 0.000419600 0.000991734 3 6 0.000809330 0.000821051 -0.002166012 4 6 -0.002912507 0.000864609 0.001738016 5 1 -0.000376640 -0.000870166 0.000272350 6 1 -0.000024351 -0.000308484 -0.000049574 7 1 0.000026226 0.000634147 -0.001144027 8 1 -0.000676023 -0.001044934 0.000679674 9 6 0.002314958 0.001069696 0.000299412 10 1 -0.000167515 -0.000522693 0.000562834 11 1 0.000018077 -0.001807837 0.001223741 12 6 -0.000822380 -0.000456667 0.001903293 13 1 0.000435226 0.001523861 -0.001148775 14 1 0.000127355 0.000777895 -0.000429690 15 6 0.001481287 -0.002954017 0.003310372 16 1 -0.000531339 -0.000015030 -0.001042287 17 6 -0.003579501 -0.001176623 0.006441688 18 1 0.000052139 0.000277629 -0.000303148 19 6 0.003434870 0.007061914 -0.010867419 20 8 -0.002224994 -0.002134947 0.003094224 21 6 0.005449654 0.004734836 -0.011221277 22 8 -0.002703357 -0.002217485 0.002605596 23 8 -0.002005470 -0.003830775 0.007199264 ------------------------------------------------------------------- Cartesian Forces: Max 0.011221277 RMS 0.002949371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728761 RMS 0.000895555 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.11D-03 DEPred=-4.43D-03 R= 4.75D-01 Trust test= 4.75D-01 RLast= 8.08D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00455 0.00481 0.00643 0.01024 Eigenvalues --- 0.01308 0.01934 0.02037 0.02163 0.02807 Eigenvalues --- 0.03120 0.03716 0.04241 0.04528 0.04666 Eigenvalues --- 0.04752 0.04935 0.04971 0.05028 0.05498 Eigenvalues --- 0.05571 0.06341 0.07450 0.07795 0.07924 Eigenvalues --- 0.08055 0.08245 0.08709 0.09376 0.10531 Eigenvalues --- 0.12256 0.15889 0.16001 0.16323 0.18586 Eigenvalues --- 0.20837 0.21767 0.23431 0.24738 0.25297 Eigenvalues --- 0.25730 0.26393 0.26867 0.27982 0.28799 Eigenvalues --- 0.29241 0.29664 0.32604 0.36660 0.37121 Eigenvalues --- 0.37191 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37276 0.38101 0.39393 Eigenvalues --- 0.52081 0.80249 0.93538 RFO step: Lambda=-2.91453888D-03 EMin= 3.50312416D-03 Quartic linear search produced a step of -0.25608. Iteration 1 RMS(Cart)= 0.03041509 RMS(Int)= 0.00178307 Iteration 2 RMS(Cart)= 0.00132900 RMS(Int)= 0.00102057 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00102057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 -0.00026 0.00374 -0.02113 -0.01734 2.82427 R2 2.53623 0.00200 0.00195 -0.00212 -0.00002 2.53621 R3 2.06369 0.00093 0.00085 0.00028 0.00113 2.06482 R4 2.11216 0.00018 0.00207 -0.00432 -0.00226 2.10990 R5 2.90344 0.00104 0.00241 -0.01605 -0.01376 2.88968 R6 2.90143 0.00132 0.00107 -0.00712 -0.00597 2.89545 R7 2.83619 0.00115 0.00108 -0.01086 -0.00971 2.82648 R8 2.11197 0.00022 0.00196 -0.00426 -0.00230 2.10967 R9 2.90050 0.00232 0.00365 -0.01165 -0.00810 2.89240 R10 2.90881 -0.00104 0.00407 -0.02699 -0.02287 2.88595 R11 2.06766 0.00006 0.00069 -0.00179 -0.00109 2.06657 R12 2.12033 -0.00066 0.00168 -0.00500 -0.00332 2.11701 R13 2.11034 0.00102 0.00075 0.00081 0.00156 2.11191 R14 2.88544 -0.00106 0.00048 -0.01488 -0.01473 2.87071 R15 2.10958 0.00113 0.00114 0.00006 0.00119 2.11077 R16 2.11997 -0.00078 0.00250 -0.00745 -0.00495 2.11502 R17 2.12057 -0.00027 -0.00142 0.00287 0.00145 2.12202 R18 2.91947 0.00189 0.00080 0.01059 0.01147 2.93094 R19 2.85094 0.00196 0.00278 0.00660 0.00941 2.86035 R20 2.11882 0.00032 0.00108 -0.00122 -0.00014 2.11869 R21 2.84716 0.00265 0.00084 0.01100 0.01176 2.85892 R22 2.30630 -0.00104 -0.00105 0.00162 0.00057 2.30687 R23 2.64801 -0.00217 -0.00314 0.00373 0.00071 2.64872 R24 2.30480 0.00049 -0.00097 0.00447 0.00350 2.30830 R25 2.64958 -0.00197 -0.00278 0.00363 0.00090 2.65049 A1 1.98729 0.00008 -0.00284 0.00920 0.00629 1.99359 A2 2.08926 0.00027 0.00164 -0.00511 -0.00333 2.08593 A3 2.20660 -0.00035 0.00088 -0.00440 -0.00338 2.20322 A4 1.97459 -0.00064 -0.00013 -0.01019 -0.01015 1.96444 A5 1.85257 0.00032 -0.00318 0.01403 0.01075 1.86332 A6 1.89800 0.00012 -0.00190 0.00108 -0.00088 1.89712 A7 1.94311 0.00020 -0.00458 0.01042 0.00579 1.94889 A8 1.91513 0.00030 0.00203 0.00593 0.00783 1.92296 A9 1.87685 -0.00028 0.00802 -0.02213 -0.01378 1.86307 A10 1.95249 -0.00012 -0.00089 0.00581 0.00510 1.95759 A11 1.89634 -0.00031 0.00336 -0.01379 -0.01044 1.88590 A12 1.89065 0.00035 0.00118 0.00047 0.00154 1.89219 A13 1.93925 0.00053 0.00304 0.00138 0.00430 1.94355 A14 1.94025 -0.00053 -0.00415 -0.00223 -0.00652 1.93373 A15 1.84063 0.00010 -0.00256 0.00813 0.00586 1.84650 A16 2.00298 -0.00050 0.00041 -0.00382 -0.00345 1.99953 A17 2.19864 -0.00006 -0.00064 0.00119 0.00067 2.19931 A18 2.08156 0.00056 -0.00020 0.00271 0.00263 2.08420 A19 1.90137 -0.00003 -0.00131 0.00323 0.00195 1.90332 A20 1.91049 0.00058 0.00618 -0.00900 -0.00288 1.90760 A21 1.92089 0.00005 -0.00347 0.00770 0.00427 1.92516 A22 1.86812 0.00036 0.00002 0.00949 0.00953 1.87765 A23 1.91968 -0.00011 -0.00294 0.00679 0.00384 1.92352 A24 1.94221 -0.00082 0.00151 -0.01792 -0.01641 1.92580 A25 1.91637 0.00041 -0.00003 0.00469 0.00470 1.92107 A26 1.92245 0.00012 0.00507 -0.01156 -0.00653 1.91592 A27 1.89021 0.00000 -0.00378 0.00738 0.00361 1.89381 A28 1.94078 -0.00057 0.00139 -0.01433 -0.01293 1.92785 A29 1.92149 -0.00036 -0.00368 0.00637 0.00269 1.92418 A30 1.87144 0.00042 0.00077 0.00806 0.00883 1.88027 A31 1.90100 0.00027 0.00382 0.00048 0.00463 1.90563 A32 1.92478 -0.00050 -0.00084 -0.00624 -0.00712 1.91766 A33 1.97129 0.00083 -0.00487 0.01019 0.00445 1.97573 A34 1.94428 0.00026 0.00456 -0.00575 -0.00155 1.94273 A35 1.90495 -0.00041 -0.00120 -0.00010 -0.00163 1.90332 A36 1.81709 -0.00046 -0.00176 0.00134 0.00096 1.81805 A37 1.90271 0.00024 -0.00082 0.00595 0.00503 1.90775 A38 1.91262 -0.00033 -0.00227 -0.00187 -0.00385 1.90877 A39 1.98661 0.00085 -0.00061 -0.00178 -0.00321 1.98340 A40 1.94659 0.00014 0.00420 -0.00582 -0.00195 1.94463 A41 1.82186 -0.00091 -0.00074 -0.00161 -0.00109 1.82077 A42 1.89267 0.00001 0.00051 0.00489 0.00515 1.89781 A43 2.32252 0.00019 0.00147 0.00489 0.00009 2.32261 A44 1.93682 0.00001 0.00058 -0.00152 -0.00257 1.93425 A45 2.01602 0.00023 -0.00005 0.01509 0.00872 2.02474 A46 2.32560 0.00020 0.00203 0.00255 -0.00039 2.32521 A47 1.93396 -0.00002 0.00082 -0.00186 -0.00160 1.93236 A48 2.01482 0.00028 -0.00060 0.01607 0.01046 2.02528 A49 1.90858 0.00171 -0.00035 0.00569 0.01004 1.91863 D1 -3.13105 -0.00021 -0.01041 0.00320 -0.00740 -3.13845 D2 1.01623 -0.00028 -0.00252 -0.01323 -0.01575 1.00048 D3 -0.99849 -0.00018 -0.00927 0.00473 -0.00483 -1.00333 D4 0.01872 0.00005 -0.02546 0.04017 0.01466 0.03338 D5 -2.11719 -0.00002 -0.01757 0.02374 0.00631 -2.11087 D6 2.15127 0.00008 -0.02432 0.04170 0.01724 2.16851 D7 0.01143 0.00029 0.00864 -0.00146 0.00723 0.01866 D8 -3.12777 0.00014 0.02427 -0.03829 -0.01383 3.14158 D9 -3.13898 0.00002 0.02488 -0.04137 -0.01657 3.12763 D10 0.00500 -0.00014 0.04051 -0.07819 -0.03763 -0.03264 D11 -1.04627 0.00006 -0.01598 0.05089 0.03491 -1.01136 D12 3.09394 0.00042 -0.02117 0.07344 0.05229 -3.13696 D13 1.05236 -0.00014 -0.02269 0.06592 0.04324 1.09560 D14 3.08115 0.00052 -0.01112 0.04788 0.03674 3.11789 D15 0.93818 0.00088 -0.01631 0.07042 0.05412 0.99230 D16 -1.10340 0.00032 -0.01783 0.06291 0.04507 -1.05833 D17 0.98276 0.00022 -0.01596 0.04850 0.03253 1.01529 D18 -1.16022 0.00058 -0.02115 0.07104 0.04991 -1.11031 D19 3.08139 0.00002 -0.02267 0.06352 0.04086 3.12225 D20 3.06830 0.00040 0.01265 -0.01913 -0.00655 3.06176 D21 0.92962 0.00023 0.00492 -0.00829 -0.00308 0.92654 D22 -1.09535 0.00062 0.01057 -0.01219 -0.00237 -1.09772 D23 -1.04666 -0.00013 0.01255 -0.02724 -0.01469 -1.06135 D24 3.09783 -0.00030 0.00482 -0.01640 -0.01122 3.08661 D25 1.07286 0.00009 0.01047 -0.02030 -0.01051 1.06235 D26 1.06935 0.00011 0.01321 -0.02463 -0.01156 1.05779 D27 -1.06934 -0.00006 0.00548 -0.01379 -0.00809 -1.07743 D28 -3.09431 0.00033 0.01113 -0.01770 -0.00738 -3.10169 D29 -3.13866 -0.00040 -0.01015 0.00145 -0.00853 3.13600 D30 0.00072 -0.00026 -0.02467 0.03561 0.01103 0.01175 D31 -0.99135 -0.00002 -0.00450 -0.00257 -0.00702 -0.99837 D32 2.14803 0.00012 -0.01902 0.03159 0.01253 2.16056 D33 0.99992 0.00012 -0.00516 0.00014 -0.00471 0.99520 D34 -2.14389 0.00026 -0.01967 0.03430 0.01484 -2.12905 D35 2.97724 0.00022 -0.01935 0.05612 0.03677 3.01401 D36 -1.26864 0.00096 -0.01658 0.06429 0.04771 -1.22093 D37 0.87119 0.00034 -0.01289 0.04100 0.02814 0.89933 D38 -1.15069 0.00020 -0.01606 0.05489 0.03885 -1.11185 D39 0.88661 0.00094 -0.01328 0.06306 0.04978 0.93640 D40 3.02645 0.00033 -0.00960 0.03977 0.03021 3.05666 D41 0.95343 -0.00009 -0.02098 0.05793 0.03697 0.99040 D42 2.99074 0.00065 -0.01820 0.06610 0.04791 3.03864 D43 -1.15262 0.00004 -0.01452 0.04281 0.02833 -1.12428 D44 -0.97178 -0.00018 0.00051 -0.00075 -0.00051 -0.97229 D45 -3.10668 -0.00029 -0.00272 0.00382 0.00113 -3.10555 D46 1.05400 -0.00065 -0.00131 0.00010 -0.00047 1.05352 D47 -3.12380 0.00009 0.00351 -0.00692 -0.00371 -3.12751 D48 1.02448 -0.00002 0.00028 -0.00234 -0.00206 1.02242 D49 -1.09803 -0.00038 0.00169 -0.00606 -0.00367 -1.10170 D50 1.05592 -0.00032 0.00364 -0.01234 -0.00887 1.04705 D51 -1.07898 -0.00043 0.00041 -0.00777 -0.00723 -1.08621 D52 3.08169 -0.00079 0.00182 -0.01148 -0.00884 3.07286 D53 0.11532 -0.00042 0.02051 -0.06025 -0.03974 0.07558 D54 2.24742 -0.00037 0.02789 -0.08124 -0.05336 2.19406 D55 -1.96421 -0.00045 0.02735 -0.07616 -0.04882 -2.01302 D56 -1.97968 -0.00034 0.02604 -0.07340 -0.04735 -2.02702 D57 0.15243 -0.00029 0.03342 -0.09439 -0.06096 0.09147 D58 2.22398 -0.00037 0.03288 -0.08930 -0.05642 2.16756 D59 2.23635 -0.00020 0.02696 -0.07833 -0.05135 2.18500 D60 -1.91474 -0.00015 0.03434 -0.09933 -0.06496 -1.97970 D61 0.15682 -0.00023 0.03380 -0.09424 -0.06042 0.09640 D62 0.03184 0.00007 -0.00145 0.00404 0.00260 0.03443 D63 2.14614 -0.00009 -0.00215 0.00195 -0.00011 2.14603 D64 -2.09694 -0.00054 0.00010 0.00397 0.00439 -2.09256 D65 -2.08123 -0.00010 -0.00885 0.01151 0.00260 -2.07863 D66 0.03307 -0.00026 -0.00955 0.00943 -0.00011 0.03296 D67 2.07318 -0.00070 -0.00730 0.01144 0.00439 2.07756 D68 2.15122 0.00053 -0.00863 0.01367 0.00473 2.15594 D69 -2.01767 0.00036 -0.00933 0.01158 0.00202 -2.01565 D70 0.02244 -0.00008 -0.00708 0.01360 0.00652 0.02895 D71 -1.15401 0.00188 0.00182 0.14456 0.14635 -1.00766 D72 2.13143 -0.00210 -0.03704 -0.02544 -0.06225 2.06918 D73 0.96328 0.00248 0.00263 0.15186 0.15406 1.11734 D74 -2.03446 -0.00150 -0.03623 -0.01814 -0.05454 -2.08900 D75 3.04103 0.00234 0.00640 0.14585 0.15200 -3.09016 D76 0.04329 -0.00165 -0.03246 -0.02415 -0.05661 -0.01331 D77 1.13975 -0.00230 0.00917 -0.15052 -0.14133 0.99842 D78 -2.15469 0.00160 0.04649 -0.00467 0.04156 -2.11313 D79 -3.07087 -0.00215 0.00738 -0.14527 -0.13762 3.07470 D80 -0.08212 0.00176 0.04470 0.00058 0.04527 -0.03684 D81 -0.99380 -0.00246 0.01211 -0.15051 -0.13799 -1.13178 D82 1.99495 0.00144 0.04942 -0.00466 0.04490 2.03986 D83 -0.09742 0.00269 0.06234 0.02514 0.08770 -0.00971 D84 -3.12271 -0.00053 0.03093 -0.11166 -0.08121 3.07927 D85 0.11299 -0.00273 -0.06724 -0.01560 -0.08302 0.02997 D86 3.13146 0.00041 -0.03717 0.10092 0.06447 -3.08725 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.128266 0.001800 NO RMS Displacement 0.030433 0.001200 NO Predicted change in Energy=-2.228436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664718 -0.117049 0.095388 2 6 0 -1.310068 0.418967 -0.238173 3 6 0 -3.110529 2.229962 0.109422 4 6 0 -3.598319 0.827482 0.289006 5 1 0 -2.808665 -1.196162 0.188592 6 1 0 -4.647940 0.651985 0.540832 7 1 0 -3.919485 2.981518 0.273992 8 1 0 -0.556624 -0.389648 -0.396475 9 6 0 -1.939833 2.451693 1.070159 10 1 0 -1.475848 3.448886 0.857229 11 1 0 -2.322748 2.474755 2.119831 12 6 0 -0.908797 1.347841 0.908337 13 1 0 0.100220 1.782549 0.706999 14 1 0 -0.838191 0.743067 1.847443 15 6 0 -1.422032 1.290156 -1.493624 16 1 0 -0.426145 1.764599 -1.703569 17 6 0 -2.526087 2.361287 -1.295373 18 1 0 -2.120926 3.397435 -1.434086 19 6 0 -1.869540 0.518861 -2.716703 20 8 0 -1.419094 -0.454708 -3.299346 21 6 0 -3.524134 2.078295 -2.396556 22 8 0 -4.608282 2.560232 -2.687110 23 8 0 -3.085218 1.018484 -3.203634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494542 0.000000 3 C 2.389017 2.577243 0.000000 4 C 1.342102 2.383463 1.495707 0.000000 5 H 1.092654 2.244230 3.440307 2.174574 0.000000 6 H 2.173247 3.435482 2.244941 1.093581 2.631093 7 H 3.347754 3.692971 1.116392 2.177899 4.323682 8 H 2.181811 1.116511 3.693334 3.347118 2.462612 9 C 2.841492 2.498061 1.530592 2.449253 3.852127 10 H 3.835323 3.226111 2.171905 3.420456 4.878519 11 H 3.306473 3.288155 2.173078 2.773537 4.176294 12 C 2.426943 1.529154 2.502804 2.808536 3.255685 13 H 3.409901 2.177525 3.296389 3.842663 4.195602 14 H 2.673143 2.162753 3.224142 3.170829 3.224153 15 C 2.459564 1.532209 2.510779 2.850976 3.306718 16 H 3.433374 2.177023 3.272524 3.861506 4.245324 17 C 2.845274 2.523684 1.527176 2.452039 3.864899 18 H 3.871254 3.310434 2.173643 3.428760 4.920082 19 C 2.990743 2.542852 3.529150 3.481122 3.501999 20 O 3.631778 3.185275 4.657049 4.389682 3.827058 21 C 3.430440 3.509142 2.544404 2.963491 4.232843 22 O 4.322913 4.632551 3.189503 3.588832 5.061500 23 O 3.514228 3.507782 3.527698 3.535292 4.060583 6 7 8 9 10 6 H 0.000000 7 H 2.455316 0.000000 8 H 4.324628 4.808651 0.000000 9 C 3.294387 2.198549 3.483892 0.000000 10 H 4.240864 2.555378 4.141387 1.120274 0.000000 11 H 3.349963 2.492689 4.201880 1.117572 1.805639 12 C 3.821056 3.483609 2.201234 1.519115 2.176820 13 H 4.883729 4.216995 2.523399 2.177487 2.298529 14 H 4.028612 4.120774 2.529326 2.176508 2.951031 15 C 3.866880 3.496062 2.185042 2.861865 3.192103 16 H 4.909052 4.194647 2.523153 3.233715 3.239813 17 C 3.285670 2.188413 3.500635 2.438772 2.630507 18 H 4.221801 2.515021 4.226781 2.682995 2.380944 19 C 4.283545 4.383060 2.816486 4.252188 4.638214 20 O 5.137819 5.552329 3.028985 5.273605 5.702489 21 C 3.453338 2.846742 4.347090 3.829823 4.081802 22 O 3.750012 3.069210 5.510421 4.609715 4.812919 23 O 4.073996 4.079630 4.031968 4.650946 4.998752 11 12 13 14 15 11 H 0.000000 12 C 2.176444 0.000000 13 H 2.888947 1.116970 0.000000 14 H 2.297138 1.119221 1.806031 0.000000 15 C 3.907892 2.456859 2.720743 3.435535 0.000000 16 H 4.326640 2.688623 2.467432 3.717929 1.122926 17 C 3.423133 2.915311 3.352897 3.917259 1.550988 18 H 3.677281 3.340215 3.482182 4.411293 2.220951 19 C 5.236695 3.840722 4.147119 4.684589 1.513631 20 O 6.226221 4.605886 4.833678 5.316159 2.511014 21 C 4.690230 4.277367 4.780739 5.196984 2.419770 22 O 5.323312 5.299370 5.856172 6.170724 3.631762 23 O 5.571477 4.664074 5.101358 5.535192 2.400859 16 17 18 19 20 16 H 0.000000 17 C 2.220904 0.000000 18 H 2.368767 1.121160 0.000000 19 C 2.159095 2.417802 3.161407 0.000000 20 O 2.908225 3.629210 4.337139 1.220742 0.000000 21 C 3.190011 1.512874 2.153015 2.296087 3.415016 22 O 4.369285 2.512379 2.908250 3.415960 4.431210 23 O 3.142856 2.399417 3.117782 1.401641 2.226078 21 22 23 21 C 0.000000 22 O 1.221499 0.000000 23 O 1.402577 2.227893 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 0.963112 -0.636020 1.466980 2 6 0 1.060218 -1.285190 0.124295 3 6 0 1.077220 1.291189 0.059767 4 6 0 0.985261 0.705468 1.432943 5 1 0 0.911810 -1.258591 2.363454 6 1 0 0.926271 1.371653 2.298181 7 1 0 1.087047 2.407392 0.077827 8 1 0 1.036014 -2.399799 0.184768 9 6 0 2.335109 0.733456 -0.610575 10 1 0 2.350490 1.054448 -1.683767 11 1 0 3.239511 1.165295 -0.116065 12 6 0 2.354750 -0.782581 -0.515925 13 1 0 2.475566 -1.235503 -1.529772 14 1 0 3.216645 -1.120262 0.113173 15 6 0 -0.090856 -0.778269 -0.750760 16 1 0 0.021908 -1.195756 -1.787076 17 6 0 -0.098415 0.772629 -0.765609 18 1 0 -0.024154 1.172448 -1.810421 19 6 0 -1.456401 -1.150256 -0.214110 20 8 0 -1.984639 -2.217811 0.053290 21 6 0 -1.449973 1.145760 -0.197411 22 8 0 -1.976022 2.213323 0.077623 23 8 0 -2.204496 -0.002817 0.083102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3060848 0.8899694 0.6627647 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7611328660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001728 0.004689 0.002064 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159096400249 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003662059 -0.005434800 0.002623662 2 6 0.003178927 -0.001492877 -0.004024731 3 6 -0.002832845 0.002570809 0.001251545 4 6 -0.006243064 -0.003479709 0.000534782 5 1 -0.000947012 -0.000983056 -0.000497444 6 1 -0.000330053 -0.000502229 0.000747085 7 1 -0.001189725 0.001296924 -0.000039912 8 1 0.001020497 -0.001230556 0.000037252 9 6 0.000474076 0.005015268 0.005106913 10 1 0.000122013 0.000556726 0.000773808 11 1 -0.000594790 0.000010493 0.001221352 12 6 0.005344775 -0.000342576 0.003770548 13 1 0.001694693 0.000593525 -0.000189640 14 1 0.000699394 -0.000088904 0.001018632 15 6 0.001921639 0.003730143 -0.007351535 16 1 -0.001134133 -0.000001676 -0.000322705 17 6 0.002102302 0.001237929 -0.008539808 18 1 0.000593761 0.000169136 -0.000880613 19 6 -0.006942364 -0.002785825 0.005250251 20 8 -0.000066530 0.004728028 -0.000872053 21 6 -0.001152019 -0.005638645 0.000896944 22 8 0.005768660 -0.001223602 -0.000677105 23 8 0.002173856 0.003295475 0.000162771 ------------------------------------------------------------------- Cartesian Forces: Max 0.008539808 RMS 0.002951385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521262 RMS 0.001881272 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.49D-04 DEPred=-2.23D-03 R= 2.46D-01 Trust test= 2.46D-01 RLast= 4.83D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00441 0.00559 0.00661 0.01023 Eigenvalues --- 0.01305 0.01946 0.02051 0.02770 0.03006 Eigenvalues --- 0.03229 0.03715 0.04234 0.04514 0.04651 Eigenvalues --- 0.04770 0.04933 0.04977 0.05040 0.05482 Eigenvalues --- 0.05559 0.06328 0.07464 0.07796 0.07913 Eigenvalues --- 0.08089 0.08227 0.08717 0.09350 0.10541 Eigenvalues --- 0.12261 0.15844 0.15994 0.16319 0.18605 Eigenvalues --- 0.21153 0.21839 0.23454 0.24967 0.25408 Eigenvalues --- 0.25744 0.26592 0.27073 0.27966 0.28463 Eigenvalues --- 0.29239 0.29473 0.35737 0.36690 0.37102 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37395 0.38188 0.41371 Eigenvalues --- 0.51862 0.80300 0.94531 RFO step: Lambda=-1.05910295D-03 EMin= 3.56786651D-03 Quartic linear search produced a step of -0.41155. Iteration 1 RMS(Cart)= 0.02055320 RMS(Int)= 0.00043607 Iteration 2 RMS(Cart)= 0.00039099 RMS(Int)= 0.00027150 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82427 0.00837 0.00714 0.01612 0.02326 2.84754 R2 2.53621 0.00313 0.00001 0.00527 0.00530 2.54151 R3 2.06482 0.00105 -0.00046 0.00265 0.00219 2.06700 R4 2.10990 0.00157 0.00093 0.00159 0.00252 2.11242 R5 2.88968 0.00787 0.00566 0.01399 0.01970 2.90938 R6 2.89545 0.00551 0.00246 0.00571 0.00820 2.90366 R7 2.82648 0.00720 0.00400 0.01138 0.01539 2.84187 R8 2.10967 0.00173 0.00095 0.00184 0.00278 2.11246 R9 2.89240 0.00733 0.00333 0.01384 0.01717 2.90956 R10 2.88595 0.00852 0.00941 0.01317 0.02250 2.90844 R11 2.06657 0.00057 0.00045 0.00040 0.00085 2.06742 R12 2.11701 0.00040 0.00137 -0.00166 -0.00029 2.11672 R13 2.11191 0.00135 -0.00064 0.00259 0.00195 2.11386 R14 2.87071 0.00617 0.00606 0.00627 0.01238 2.88309 R15 2.11077 0.00180 -0.00049 0.00353 0.00304 2.11381 R16 2.11502 0.00095 0.00204 -0.00094 0.00110 2.11612 R17 2.12202 -0.00095 -0.00060 -0.00297 -0.00357 2.11846 R18 2.93094 -0.00163 -0.00472 0.00227 -0.00258 2.92836 R19 2.86035 -0.00230 -0.00387 0.00209 -0.00157 2.85878 R20 2.11869 0.00048 0.00006 0.00034 0.00040 2.11908 R21 2.85892 -0.00194 -0.00484 0.00560 0.00052 2.85944 R22 2.30687 -0.00338 -0.00024 -0.00117 -0.00141 2.30546 R23 2.64872 -0.00435 -0.00029 -0.00906 -0.00917 2.63955 R24 2.30830 -0.00544 -0.00144 -0.00083 -0.00227 2.30603 R25 2.65049 -0.00512 -0.00037 -0.00924 -0.00971 2.64078 A1 1.99359 -0.00041 -0.00259 0.00143 -0.00120 1.99238 A2 2.08593 0.00089 0.00137 0.00320 0.00449 2.09043 A3 2.20322 -0.00046 0.00139 -0.00418 -0.00286 2.20036 A4 1.96444 -0.00033 0.00418 -0.00894 -0.00476 1.95967 A5 1.86332 0.00036 -0.00442 0.00959 0.00520 1.86852 A6 1.89712 0.00000 0.00036 0.00001 0.00036 1.89748 A7 1.94889 -0.00040 -0.00238 -0.00158 -0.00394 1.94496 A8 1.92296 0.00009 -0.00322 0.00353 0.00031 1.92327 A9 1.86307 0.00033 0.00567 -0.00215 0.00341 1.86649 A10 1.95759 -0.00053 -0.00210 0.00010 -0.00201 1.95559 A11 1.88590 0.00084 0.00430 -0.00614 -0.00194 1.88397 A12 1.89219 -0.00037 -0.00063 0.00239 0.00176 1.89394 A13 1.94355 -0.00042 -0.00177 0.00191 0.00020 1.94374 A14 1.93373 0.00050 0.00268 -0.00826 -0.00555 1.92818 A15 1.84650 0.00001 -0.00241 0.01064 0.00821 1.85471 A16 1.99953 -0.00055 0.00142 -0.00637 -0.00495 1.99458 A17 2.19931 -0.00019 -0.00028 0.00017 -0.00016 2.19915 A18 2.08420 0.00074 -0.00108 0.00639 0.00526 2.08945 A19 1.90332 0.00044 -0.00080 0.00246 0.00177 1.90509 A20 1.90760 0.00018 0.00119 0.00328 0.00446 1.91206 A21 1.92516 -0.00080 -0.00176 -0.00240 -0.00428 1.92088 A22 1.87765 -0.00035 -0.00392 0.00341 -0.00054 1.87711 A23 1.92352 -0.00030 -0.00158 -0.00020 -0.00177 1.92176 A24 1.92580 0.00085 0.00675 -0.00630 0.00053 1.92633 A25 1.92107 -0.00078 -0.00193 0.00007 -0.00192 1.91916 A26 1.91592 0.00034 0.00269 0.00115 0.00379 1.91971 A27 1.89381 0.00042 -0.00148 0.00318 0.00179 1.89560 A28 1.92785 0.00016 0.00532 -0.00594 -0.00054 1.92731 A29 1.92418 0.00027 -0.00111 -0.00103 -0.00216 1.92202 A30 1.88027 -0.00038 -0.00363 0.00280 -0.00087 1.87940 A31 1.90563 -0.00004 -0.00191 0.01026 0.00836 1.91400 A32 1.91766 0.00094 0.00293 -0.00583 -0.00300 1.91467 A33 1.97573 0.00018 -0.00183 -0.00104 -0.00275 1.97298 A34 1.94273 -0.00030 0.00064 -0.00101 -0.00035 1.94238 A35 1.90332 0.00037 0.00067 -0.00173 -0.00108 1.90223 A36 1.81805 -0.00119 -0.00040 -0.00134 -0.00178 1.81627 A37 1.90775 0.00054 -0.00207 0.00438 0.00232 1.91006 A38 1.90877 0.00026 0.00158 0.00271 0.00426 1.91303 A39 1.98340 0.00069 0.00132 0.00173 0.00319 1.98659 A40 1.94463 -0.00032 0.00080 -0.00306 -0.00222 1.94241 A41 1.82077 -0.00131 0.00045 -0.00485 -0.00466 1.81611 A42 1.89781 0.00006 -0.00212 -0.00137 -0.00343 1.89439 A43 2.32261 0.00011 -0.00004 -0.00062 0.00006 2.32267 A44 1.93425 0.00181 0.00106 0.00295 0.00481 1.93906 A45 2.02474 -0.00177 -0.00359 -0.00117 -0.00403 2.02070 A46 2.32521 0.00007 0.00016 -0.00244 -0.00027 2.32494 A47 1.93236 0.00191 0.00066 0.00441 0.00616 1.93852 A48 2.02528 -0.00194 -0.00430 -0.00334 -0.00563 2.01965 A49 1.91863 -0.00123 -0.00413 0.00053 -0.00394 1.91469 D1 -3.13845 0.00050 0.00305 -0.00077 0.00235 -3.13610 D2 1.00048 0.00096 0.00648 0.00021 0.00669 1.00717 D3 -1.00333 0.00039 0.00199 -0.00220 -0.00015 -1.00347 D4 0.03338 -0.00028 -0.00603 -0.01580 -0.02184 0.01154 D5 -2.11087 0.00018 -0.00260 -0.01482 -0.01750 -2.12838 D6 2.16851 -0.00039 -0.00709 -0.01723 -0.02434 2.14417 D7 0.01866 -0.00037 -0.00298 -0.00820 -0.01116 0.00750 D8 3.14158 -0.00057 0.00569 0.00414 0.00981 -3.13179 D9 3.12763 0.00050 0.00682 0.00817 0.01497 -3.14059 D10 -0.03264 0.00030 0.01549 0.02051 0.03594 0.00330 D11 -1.01136 -0.00037 -0.01437 0.03565 0.02133 -0.99004 D12 -3.13696 -0.00028 -0.02152 0.04226 0.02078 -3.11618 D13 1.09560 -0.00026 -0.01780 0.03641 0.01863 1.11422 D14 3.11789 0.00005 -0.01512 0.04128 0.02620 -3.13909 D15 0.99230 0.00014 -0.02227 0.04790 0.02565 1.01795 D16 -1.05833 0.00016 -0.01855 0.04204 0.02350 -1.03483 D17 1.01529 -0.00004 -0.01339 0.03925 0.02594 1.04123 D18 -1.11031 0.00005 -0.02054 0.04587 0.02539 -1.08491 D19 3.12225 0.00008 -0.01681 0.04002 0.02325 -3.13769 D20 3.06176 0.00031 0.00269 0.01492 0.01763 3.07939 D21 0.92654 0.00011 0.00127 0.01326 0.01456 0.94110 D22 -1.09772 0.00087 0.00097 0.01938 0.02039 -1.07733 D23 -1.06135 -0.00004 0.00605 0.00606 0.01212 -1.04923 D24 3.08661 -0.00025 0.00462 0.00440 0.00906 3.09567 D25 1.06235 0.00052 0.00433 0.01053 0.01489 1.07724 D26 1.05779 -0.00027 0.00476 0.00486 0.00963 1.06742 D27 -1.07743 -0.00048 0.00333 0.00320 0.00657 -1.07086 D28 -3.10169 0.00029 0.00304 0.00932 0.01240 -3.08929 D29 3.13600 -0.00056 0.00351 -0.00660 -0.00308 3.13292 D30 0.01175 -0.00037 -0.00454 -0.01800 -0.02256 -0.01081 D31 -0.99837 -0.00085 0.00289 -0.00841 -0.00549 -1.00386 D32 2.16056 -0.00065 -0.00516 -0.01981 -0.02497 2.13559 D33 0.99520 -0.00059 0.00194 0.00211 0.00402 0.99923 D34 -2.12905 -0.00040 -0.00611 -0.00929 -0.01546 -2.14451 D35 3.01401 0.00046 -0.01513 0.04372 0.02860 3.04261 D36 -1.22093 0.00040 -0.01964 0.05112 0.03152 -1.18941 D37 0.89933 0.00105 -0.01158 0.04389 0.03233 0.93166 D38 -1.11185 0.00010 -0.01599 0.04088 0.02488 -1.08696 D39 0.93640 0.00004 -0.02049 0.04828 0.02780 0.96420 D40 3.05666 0.00069 -0.01243 0.04106 0.02862 3.08528 D41 0.99040 0.00048 -0.01521 0.03855 0.02337 1.01377 D42 3.03864 0.00042 -0.01972 0.04595 0.02629 3.06493 D43 -1.12428 0.00107 -0.01166 0.03872 0.02710 -1.09718 D44 -0.97229 -0.00034 0.00021 0.00703 0.00733 -0.96496 D45 -3.10555 -0.00046 -0.00047 0.00631 0.00588 -3.09967 D46 1.05352 -0.00120 0.00020 0.00491 0.00497 1.05849 D47 -3.12751 0.00025 0.00152 0.01066 0.01225 -3.11525 D48 1.02242 0.00013 0.00085 0.00994 0.01080 1.03322 D49 -1.10170 -0.00061 0.00151 0.00854 0.00990 -1.09180 D50 1.04705 0.00046 0.00365 0.00644 0.01011 1.05716 D51 -1.08621 0.00035 0.00298 0.00572 0.00866 -1.07755 D52 3.07286 -0.00039 0.00364 0.00432 0.00775 3.08061 D53 0.07558 -0.00026 0.01636 -0.05133 -0.03484 0.04074 D54 2.19406 -0.00025 0.02196 -0.05374 -0.03171 2.16235 D55 -2.01302 -0.00045 0.02009 -0.05466 -0.03448 -2.04750 D56 -2.02702 -0.00010 0.01949 -0.05272 -0.03316 -2.06018 D57 0.09147 -0.00009 0.02509 -0.05514 -0.03003 0.06143 D58 2.16756 -0.00029 0.02322 -0.05605 -0.03280 2.13476 D59 2.18500 -0.00001 0.02113 -0.05290 -0.03172 2.15328 D60 -1.97970 0.00000 0.02674 -0.05531 -0.02859 -2.00829 D61 0.09640 -0.00020 0.02487 -0.05623 -0.03136 0.06504 D62 0.03443 -0.00006 -0.00107 -0.01688 -0.01796 0.01647 D63 2.14603 0.00043 0.00005 -0.01254 -0.01251 2.13351 D64 -2.09256 -0.00040 -0.00181 -0.01842 -0.02026 -2.11282 D65 -2.07863 -0.00044 -0.00107 -0.02520 -0.02624 -2.10487 D66 0.03296 0.00004 0.00005 -0.02086 -0.02079 0.01217 D67 2.07756 -0.00079 -0.00181 -0.02674 -0.02854 2.04903 D68 2.15594 -0.00005 -0.00194 -0.02191 -0.02378 2.13217 D69 -2.01565 0.00044 -0.00083 -0.01757 -0.01833 -2.03397 D70 0.02895 -0.00040 -0.00268 -0.02345 -0.02607 0.00288 D71 -1.00766 -0.00150 -0.06023 -0.03547 -0.09573 -1.10339 D72 2.06918 0.00138 0.02562 -0.01198 0.01363 2.08281 D73 1.11734 -0.00117 -0.06340 -0.02428 -0.08766 1.02968 D74 -2.08900 0.00171 0.02245 -0.00080 0.02169 -2.06730 D75 -3.09016 -0.00198 -0.06255 -0.02700 -0.08954 3.10349 D76 -0.01331 0.00090 0.02330 -0.00351 0.01982 0.00650 D77 0.99842 0.00131 0.05816 -0.01908 0.03910 1.03752 D78 -2.11313 -0.00050 -0.01710 0.04073 0.02381 -2.08932 D79 3.07470 0.00150 0.05664 -0.01594 0.04062 3.11532 D80 -0.03684 -0.00032 -0.01863 0.04386 0.02533 -0.01152 D81 -1.13178 0.00046 0.05679 -0.02272 0.03398 -1.09780 D82 2.03986 -0.00135 -0.01848 0.03709 0.01869 2.05854 D83 -0.00971 -0.00113 -0.03609 0.03180 -0.00446 -0.01417 D84 3.07927 0.00126 0.03342 0.05087 0.08433 -3.11958 D85 0.02997 0.00091 0.03417 -0.04804 -0.01377 0.01620 D86 -3.08725 -0.00059 -0.02653 0.00048 -0.02621 -3.11346 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.084468 0.001800 NO RMS Displacement 0.020573 0.001200 NO Predicted change in Energy=-1.100388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669699 -0.124612 0.109240 2 6 0 -1.307074 0.419367 -0.234187 3 6 0 -3.113707 2.228386 0.111794 4 6 0 -3.608797 0.820157 0.294408 5 1 0 -2.818014 -1.205125 0.192398 6 1 0 -4.655808 0.643258 0.557799 7 1 0 -3.925220 2.981701 0.265366 8 1 0 -0.553038 -0.391657 -0.386657 9 6 0 -1.947717 2.452127 1.092104 10 1 0 -1.495781 3.459230 0.901928 11 1 0 -2.335039 2.448943 2.141507 12 6 0 -0.895443 1.362351 0.911084 13 1 0 0.103177 1.816390 0.692398 14 1 0 -0.797419 0.761517 1.850949 15 6 0 -1.424699 1.279475 -1.502005 16 1 0 -0.432069 1.745316 -1.735256 17 6 0 -2.519273 2.357997 -1.301931 18 1 0 -2.104333 3.390244 -1.442513 19 6 0 -1.896292 0.496239 -2.707285 20 8 0 -1.421037 -0.437476 -3.332348 21 6 0 -3.512436 2.083625 -2.410070 22 8 0 -4.573835 2.595908 -2.726492 23 8 0 -3.099449 1.007127 -3.199650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506852 0.000000 3 C 2.394525 2.579957 0.000000 4 C 1.344909 2.395407 1.503852 0.000000 5 H 1.093810 2.259179 3.447162 2.176582 0.000000 6 H 2.176111 3.448390 2.256020 1.094030 2.632019 7 H 3.354086 3.697270 1.117865 2.184775 4.331368 8 H 2.190315 1.117844 3.697310 3.357082 2.475308 9 C 2.850765 2.510296 1.539675 2.461469 3.865538 10 H 3.853617 3.250713 2.181049 3.434912 4.899790 11 H 3.296254 3.289349 2.185109 2.772576 4.169473 12 C 2.449898 1.539580 2.511887 2.834882 3.287054 13 H 3.434590 2.190672 3.294721 3.863887 4.232365 14 H 2.706327 2.173616 3.246775 3.214048 3.271281 15 C 2.473377 1.536549 2.521413 2.865022 3.314448 16 H 3.450476 2.185630 3.291828 3.881630 4.256017 17 C 2.859612 2.523448 1.539081 2.469880 3.875319 18 H 3.883528 3.304812 2.187378 3.447557 4.929472 19 C 2.986039 2.543482 3.525570 3.470988 3.486025 20 O 3.674448 3.216484 4.672694 4.418290 3.868419 21 C 3.454482 3.516795 2.557292 2.986610 4.250993 22 O 4.366732 4.649801 3.212930 3.634616 5.103987 23 O 3.523389 3.514547 3.529495 3.535934 4.059464 6 7 8 9 10 6 H 0.000000 7 H 2.467305 0.000000 8 H 4.335409 4.814177 0.000000 9 C 3.300189 2.207819 3.495565 0.000000 10 H 4.246634 2.556447 4.168758 1.120120 0.000000 11 H 3.339850 2.516429 4.199542 1.118604 1.805987 12 C 3.844770 3.495540 2.208601 1.525667 2.181144 13 H 4.903295 4.215245 2.543708 2.184054 2.302062 14 H 4.071043 4.150474 2.529113 2.181099 2.943808 15 C 3.884280 3.503396 2.190086 2.894488 3.245809 16 H 4.930782 4.211086 2.529824 3.284925 3.320199 17 C 3.311149 2.195931 3.502057 2.463116 2.667816 18 H 4.249377 2.529701 4.221863 2.707190 2.423117 19 C 4.277537 4.373869 2.824536 4.273582 4.686805 20 O 5.173488 5.559250 3.071257 5.310647 5.754911 21 C 3.491448 2.852173 4.356519 3.853488 4.114428 22 O 3.821798 3.085572 5.528760 4.636685 4.835822 23 O 4.083268 4.072736 4.043975 4.672650 5.040585 11 12 13 14 15 11 H 0.000000 12 C 2.183360 0.000000 13 H 2.906017 1.118578 0.000000 14 H 2.301327 1.119802 1.807227 0.000000 15 C 3.933389 2.471837 2.727286 3.450225 0.000000 16 H 4.375577 2.713760 2.486975 3.736603 1.121039 17 C 3.449562 2.919858 3.338852 3.931180 1.549623 18 H 3.712745 3.333644 3.450792 4.411929 2.218285 19 C 5.245602 3.852849 4.159150 4.696317 1.512799 20 O 6.255390 4.639218 4.858161 5.356589 2.509600 21 C 4.715568 4.289401 4.771728 5.222602 2.414516 22 O 5.360152 5.318289 5.845589 6.211222 3.626214 23 O 5.584900 4.677816 5.104876 5.555917 2.400200 16 17 18 19 20 16 H 0.000000 17 C 2.218010 0.000000 18 H 2.363885 1.121371 0.000000 19 C 2.156150 2.414388 3.165153 0.000000 20 O 2.879817 3.625381 4.323171 1.219998 0.000000 21 C 3.171512 1.513151 2.150854 2.284744 3.403013 22 O 4.342843 2.511415 2.894480 3.402678 4.416856 23 O 3.131180 2.400581 3.123624 1.396788 2.218457 21 22 23 21 C 0.000000 22 O 1.220297 0.000000 23 O 1.397441 2.218540 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 0.982583 -0.649293 1.471973 2 6 0 1.065699 -1.290036 0.110671 3 6 0 1.084688 1.289538 0.070453 4 6 0 0.997973 0.695335 1.449211 5 1 0 0.922964 -1.277648 2.365302 6 1 0 0.955944 1.353807 2.321880 7 1 0 1.085970 2.407144 0.094512 8 1 0 1.044852 -2.406331 0.165673 9 6 0 2.356081 0.741451 -0.603164 10 1 0 2.386950 1.088870 -1.667597 11 1 0 3.259754 1.152617 -0.087806 12 6 0 2.361348 -0.783234 -0.548687 13 1 0 2.459050 -1.210313 -1.577897 14 1 0 3.233666 -1.144216 0.053565 15 6 0 -0.102529 -0.779287 -0.746862 16 1 0 -0.019304 -1.195870 -1.784292 17 6 0 -0.101801 0.770271 -0.761036 18 1 0 -0.030855 1.167876 -1.807147 19 6 0 -1.456923 -1.141096 -0.178291 20 8 0 -2.016726 -2.205244 0.028114 21 6 0 -1.454584 1.143584 -0.195136 22 8 0 -1.993031 2.211507 0.047230 23 8 0 -2.202017 0.003820 0.113284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065615 0.8789715 0.6582533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8941356633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001835 -0.001248 0.001067 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159951791261 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001546039 0.002470511 -0.000568532 2 6 -0.001913650 0.000624598 0.001348591 3 6 0.000872974 -0.000794525 -0.000884246 4 6 0.002329209 0.000196065 -0.000088228 5 1 0.000247821 0.000339750 0.000047297 6 1 0.000300954 0.000138528 -0.000115333 7 1 0.000248439 0.000217978 -0.000116446 8 1 -0.000037349 -0.000035474 0.000311766 9 6 -0.000981636 0.000022309 -0.002030949 10 1 -0.000374487 0.000046760 0.000302892 11 1 -0.000747508 -0.000404063 -0.000350291 12 6 -0.001246589 -0.001732540 -0.001265114 13 1 -0.000011753 -0.000307322 -0.000667684 14 1 0.000344078 0.000059331 -0.000137121 15 6 -0.001521298 -0.000941755 0.000945714 16 1 -0.000081139 -0.000249063 -0.000050703 17 6 0.000093613 0.000085359 -0.000203448 18 1 0.000050125 -0.000089934 0.000344185 19 6 0.002168762 0.001355723 -0.000325636 20 8 -0.000399990 -0.000382786 0.000808631 21 6 -0.002663358 -0.001996290 0.004268503 22 8 0.001837450 0.000764026 -0.000440603 23 8 -0.000060708 0.000612812 -0.001133245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268503 RMS 0.001096383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285430 RMS 0.000633281 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -8.55D-04 DEPred=-1.10D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2491D-01 Trust test= 7.77D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00493 0.00588 0.00709 0.01019 Eigenvalues --- 0.01307 0.01940 0.02049 0.02765 0.03204 Eigenvalues --- 0.03260 0.03714 0.04188 0.04518 0.04661 Eigenvalues --- 0.04807 0.04956 0.04973 0.05049 0.05479 Eigenvalues --- 0.05585 0.06413 0.07448 0.07813 0.07971 Eigenvalues --- 0.08033 0.08241 0.08744 0.09452 0.10496 Eigenvalues --- 0.12266 0.15882 0.16002 0.16318 0.18617 Eigenvalues --- 0.21146 0.21893 0.23428 0.24989 0.25490 Eigenvalues --- 0.25789 0.26615 0.27047 0.28012 0.29113 Eigenvalues --- 0.29322 0.30381 0.36158 0.36914 0.37095 Eigenvalues --- 0.37174 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37622 0.38181 0.46535 Eigenvalues --- 0.53923 0.80295 0.93157 RFO step: Lambda=-4.61674168D-04 EMin= 2.96137710D-03 Quartic linear search produced a step of -0.16383. Iteration 1 RMS(Cart)= 0.01644278 RMS(Int)= 0.00039163 Iteration 2 RMS(Cart)= 0.00033987 RMS(Int)= 0.00017659 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84754 -0.00329 -0.00381 0.00240 -0.00141 2.84613 R2 2.54151 -0.00152 -0.00087 0.00012 -0.00077 2.54074 R3 2.06700 -0.00037 -0.00036 0.00037 0.00001 2.06701 R4 2.11242 -0.00004 -0.00041 0.00047 0.00005 2.11247 R5 2.90938 -0.00298 -0.00323 0.00297 -0.00027 2.90911 R6 2.90366 -0.00137 -0.00134 0.00081 -0.00054 2.90312 R7 2.84187 -0.00192 -0.00252 0.00382 0.00128 2.84315 R8 2.11246 -0.00005 -0.00046 0.00067 0.00021 2.11267 R9 2.90956 -0.00292 -0.00281 0.00160 -0.00122 2.90835 R10 2.90844 -0.00292 -0.00369 0.00262 -0.00102 2.90742 R11 2.06742 -0.00034 -0.00014 -0.00045 -0.00059 2.06683 R12 2.11672 -0.00016 0.00005 -0.00141 -0.00136 2.11536 R13 2.11386 -0.00007 -0.00032 0.00084 0.00053 2.11438 R14 2.88309 0.00010 -0.00203 0.00707 0.00501 2.88810 R15 2.11381 0.00000 -0.00050 0.00147 0.00097 2.11477 R16 2.11612 -0.00012 -0.00018 -0.00089 -0.00107 2.11505 R17 2.11846 -0.00016 0.00058 -0.00179 -0.00121 2.11725 R18 2.92836 -0.00068 0.00042 -0.00311 -0.00268 2.92569 R19 2.85878 -0.00118 0.00026 -0.00462 -0.00447 2.85431 R20 2.11908 -0.00011 -0.00007 -0.00038 -0.00045 2.11864 R21 2.85944 -0.00182 -0.00009 -0.00372 -0.00372 2.85572 R22 2.30546 -0.00028 0.00023 -0.00046 -0.00023 2.30523 R23 2.63955 0.00071 0.00150 -0.00279 -0.00132 2.63823 R24 2.30603 -0.00116 0.00037 -0.00158 -0.00121 2.30482 R25 2.64078 0.00039 0.00159 -0.00376 -0.00209 2.63869 A1 1.99238 0.00040 0.00020 0.00174 0.00193 1.99431 A2 2.09043 -0.00039 -0.00074 0.00038 -0.00032 2.09010 A3 2.20036 -0.00002 0.00047 -0.00210 -0.00160 2.19875 A4 1.95967 0.00006 0.00078 -0.00268 -0.00190 1.95777 A5 1.86852 -0.00008 -0.00085 0.00544 0.00458 1.87310 A6 1.89748 -0.00012 -0.00006 0.00213 0.00209 1.89957 A7 1.94496 -0.00011 0.00064 -0.00127 -0.00062 1.94434 A8 1.92327 0.00022 -0.00005 0.00233 0.00227 1.92554 A9 1.86649 0.00002 -0.00056 -0.00599 -0.00656 1.85992 A10 1.95559 0.00045 0.00033 0.00178 0.00211 1.95770 A11 1.88397 -0.00040 0.00032 -0.00694 -0.00665 1.87732 A12 1.89394 -0.00003 -0.00029 -0.00015 -0.00040 1.89354 A13 1.94374 -0.00007 -0.00003 -0.00064 -0.00067 1.94307 A14 1.92818 -0.00011 0.00091 -0.00219 -0.00131 1.92687 A15 1.85471 0.00013 -0.00135 0.00840 0.00706 1.86177 A16 1.99458 0.00016 0.00081 -0.00226 -0.00149 1.99309 A17 2.19915 0.00001 0.00003 -0.00003 0.00003 2.19917 A18 2.08945 -0.00017 -0.00086 0.00229 0.00146 2.09091 A19 1.90509 -0.00018 -0.00029 0.00311 0.00283 1.90792 A20 1.91206 -0.00038 -0.00073 -0.00647 -0.00716 1.90490 A21 1.92088 0.00001 0.00070 -0.00117 -0.00058 1.92030 A22 1.87711 0.00007 0.00009 0.00132 0.00140 1.87851 A23 1.92176 0.00034 0.00029 0.00434 0.00466 1.92642 A24 1.92633 0.00014 -0.00009 -0.00108 -0.00117 1.92517 A25 1.91916 -0.00010 0.00031 -0.00072 -0.00053 1.91863 A26 1.91971 -0.00027 -0.00062 -0.00534 -0.00591 1.91380 A27 1.89560 -0.00010 -0.00029 0.00413 0.00385 1.89945 A28 1.92731 0.00028 0.00009 -0.00083 -0.00074 1.92657 A29 1.92202 0.00019 0.00035 0.00296 0.00336 1.92538 A30 1.87940 0.00000 0.00014 -0.00011 0.00002 1.87942 A31 1.91400 0.00011 -0.00137 0.00121 -0.00015 1.91385 A32 1.91467 -0.00020 0.00049 -0.00181 -0.00132 1.91335 A33 1.97298 0.00008 0.00045 0.00616 0.00653 1.97951 A34 1.94238 0.00009 0.00006 -0.00090 -0.00088 1.94150 A35 1.90223 -0.00026 0.00018 -0.00479 -0.00461 1.89762 A36 1.81627 0.00018 0.00029 0.00004 0.00041 1.81668 A37 1.91006 0.00017 -0.00038 0.00301 0.00259 1.91265 A38 1.91303 -0.00001 -0.00070 0.00432 0.00366 1.91669 A39 1.98659 -0.00081 -0.00052 -0.00643 -0.00704 1.97955 A40 1.94241 -0.00002 0.00036 -0.00212 -0.00180 1.94061 A41 1.81611 0.00038 0.00076 -0.00196 -0.00101 1.81510 A42 1.89439 0.00030 0.00056 0.00272 0.00324 1.89763 A43 2.32267 -0.00014 -0.00001 0.00037 -0.00027 2.32240 A44 1.93906 -0.00016 -0.00079 0.00199 0.00085 1.93991 A45 2.02070 0.00032 0.00066 -0.00030 -0.00027 2.02043 A46 2.32494 -0.00039 0.00004 -0.00094 -0.00216 2.32277 A47 1.93852 0.00007 -0.00101 0.00312 0.00154 1.94006 A48 2.01965 0.00033 0.00092 -0.00114 -0.00149 2.01815 A49 1.91469 -0.00049 0.00065 -0.00333 -0.00214 1.91255 D1 -3.13610 -0.00008 -0.00039 0.00101 0.00060 -3.13550 D2 1.00717 0.00007 -0.00110 0.00057 -0.00056 1.00660 D3 -1.00347 0.00015 0.00002 0.00369 0.00368 -0.99979 D4 0.01154 -0.00005 0.00358 -0.00247 0.00111 0.01265 D5 -2.12838 0.00011 0.00287 -0.00291 -0.00005 -2.12842 D6 2.14417 0.00019 0.00399 0.00020 0.00419 2.14836 D7 0.00750 0.00008 0.00183 -0.00570 -0.00388 0.00362 D8 -3.13179 0.00003 -0.00161 -0.00214 -0.00372 -3.13551 D9 -3.14059 0.00005 -0.00245 -0.00195 -0.00442 3.13817 D10 0.00330 -0.00001 -0.00589 0.00161 -0.00426 -0.00096 D11 -0.99004 0.00006 -0.00349 0.02441 0.02090 -0.96914 D12 -3.11618 -0.00005 -0.00340 0.02940 0.02600 -3.09018 D13 1.11422 0.00016 -0.00305 0.03016 0.02710 1.14132 D14 -3.13909 0.00011 -0.00429 0.02489 0.02058 -3.11851 D15 1.01795 0.00000 -0.00420 0.02988 0.02568 1.04363 D16 -1.03483 0.00021 -0.00385 0.03064 0.02678 -1.00805 D17 1.04123 -0.00011 -0.00425 0.02659 0.02232 1.06355 D18 -1.08491 -0.00022 -0.00416 0.03159 0.02741 -1.05750 D19 -3.13769 -0.00001 -0.00381 0.03234 0.02851 -3.10918 D20 3.07939 -0.00003 -0.00289 -0.00117 -0.00407 3.07531 D21 0.94110 -0.00009 -0.00239 0.00035 -0.00202 0.93908 D22 -1.07733 -0.00023 -0.00334 -0.00224 -0.00562 -1.08295 D23 -1.04923 0.00011 -0.00199 -0.00159 -0.00357 -1.05280 D24 3.09567 0.00005 -0.00148 -0.00007 -0.00152 3.09415 D25 1.07724 -0.00009 -0.00244 -0.00265 -0.00513 1.07212 D26 1.06742 0.00012 -0.00158 -0.00547 -0.00704 1.06038 D27 -1.07086 0.00006 -0.00108 -0.00395 -0.00499 -1.07585 D28 -3.08929 -0.00009 -0.00203 -0.00653 -0.00859 -3.09788 D29 3.13292 0.00005 0.00050 -0.00061 -0.00008 3.13284 D30 -0.01081 0.00010 0.00370 -0.00394 -0.00023 -0.01104 D31 -1.00386 -0.00003 0.00090 -0.00507 -0.00415 -1.00801 D32 2.13559 0.00002 0.00409 -0.00840 -0.00430 2.13129 D33 0.99923 -0.00009 -0.00066 0.00109 0.00047 0.99970 D34 -2.14451 -0.00004 0.00253 -0.00223 0.00032 -2.14419 D35 3.04261 0.00004 -0.00469 0.03490 0.03020 3.07281 D36 -1.18941 -0.00020 -0.00516 0.03457 0.02940 -1.16001 D37 0.93166 -0.00027 -0.00530 0.02830 0.02300 0.95466 D38 -1.08696 0.00028 -0.00408 0.03198 0.02790 -1.05907 D39 0.96420 0.00005 -0.00455 0.03165 0.02710 0.99130 D40 3.08528 -0.00002 -0.00469 0.02538 0.02070 3.10597 D41 1.01377 0.00019 -0.00383 0.03420 0.03035 1.04412 D42 3.06493 -0.00004 -0.00431 0.03387 0.02955 3.09449 D43 -1.09718 -0.00011 -0.00444 0.02760 0.02315 -1.07403 D44 -0.96496 0.00050 -0.00120 0.00173 0.00048 -0.96449 D45 -3.09967 0.00043 -0.00096 -0.00036 -0.00133 -3.10101 D46 1.05849 0.00061 -0.00081 -0.00263 -0.00334 1.05515 D47 -3.11525 0.00003 -0.00201 0.00102 -0.00105 -3.11630 D48 1.03322 -0.00005 -0.00177 -0.00107 -0.00286 1.03037 D49 -1.09180 0.00013 -0.00162 -0.00334 -0.00487 -1.09667 D50 1.05716 0.00010 -0.00166 -0.00210 -0.00382 1.05334 D51 -1.07755 0.00002 -0.00142 -0.00419 -0.00563 -1.08318 D52 3.08061 0.00020 -0.00127 -0.00645 -0.00764 3.07297 D53 0.04074 -0.00007 0.00571 -0.03518 -0.02950 0.01124 D54 2.16235 -0.00029 0.00520 -0.04289 -0.03772 2.12464 D55 -2.04750 0.00000 0.00565 -0.04169 -0.03604 -2.08355 D56 -2.06018 -0.00007 0.00543 -0.04107 -0.03564 -2.09582 D57 0.06143 -0.00029 0.00492 -0.04877 -0.04385 0.01758 D58 2.13476 0.00001 0.00537 -0.04757 -0.04218 2.09258 D59 2.15328 -0.00045 0.00520 -0.04473 -0.03955 2.11373 D60 -2.00829 -0.00067 0.00468 -0.05243 -0.04777 -2.05606 D61 0.06504 -0.00038 0.00514 -0.05123 -0.04610 0.01894 D62 0.01647 -0.00010 0.00294 -0.00268 0.00027 0.01674 D63 2.13351 -0.00001 0.00205 0.00339 0.00543 2.13895 D64 -2.11282 0.00054 0.00332 0.00448 0.00782 -2.10500 D65 -2.10487 -0.00017 0.00430 -0.00237 0.00192 -2.10295 D66 0.01217 -0.00008 0.00341 0.00370 0.00709 0.01926 D67 2.04903 0.00047 0.00468 0.00478 0.00947 2.05850 D68 2.13217 -0.00001 0.00390 0.00368 0.00753 2.13970 D69 -2.03397 0.00008 0.00300 0.00975 0.01269 -2.02128 D70 0.00288 0.00064 0.00427 0.01083 0.01508 0.01796 D71 -1.10339 0.00029 0.01568 0.05629 0.07200 -1.03139 D72 2.08281 -0.00039 -0.00223 -0.00469 -0.00690 2.07591 D73 1.02968 0.00029 0.01436 0.05854 0.07289 1.10257 D74 -2.06730 -0.00039 -0.00355 -0.00243 -0.00601 -2.07332 D75 3.10349 0.00037 0.01467 0.05524 0.06990 -3.10979 D76 0.00650 -0.00031 -0.00325 -0.00574 -0.00899 -0.00249 D77 1.03752 0.00065 -0.00641 0.08135 0.07487 1.11239 D78 -2.08932 -0.00082 -0.00390 -0.01214 -0.01609 -2.10540 D79 3.11532 0.00068 -0.00666 0.08033 0.07365 -3.09422 D80 -0.01152 -0.00080 -0.00415 -0.01315 -0.01731 -0.02883 D81 -1.09780 0.00098 -0.00557 0.07815 0.07257 -1.02523 D82 2.05854 -0.00049 -0.00306 -0.01534 -0.01839 2.04015 D83 -0.01417 -0.00018 0.00073 -0.00240 -0.00166 -0.01583 D84 -3.11958 -0.00072 -0.01382 -0.05186 -0.06565 3.09795 D85 0.01620 0.00063 0.00226 0.01005 0.01231 0.02851 D86 -3.11346 -0.00056 0.00429 -0.06558 -0.06133 3.10839 Item Value Threshold Converged? Maximum Force 0.003285 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.072033 0.001800 NO RMS Displacement 0.016460 0.001200 NO Predicted change in Energy=-2.824638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669674 -0.122973 0.112058 2 6 0 -1.308081 0.419134 -0.235145 3 6 0 -3.113925 2.229070 0.111314 4 6 0 -3.609861 0.820559 0.295049 5 1 0 -2.817591 -1.203152 0.200173 6 1 0 -4.656692 0.642736 0.557235 7 1 0 -3.924026 2.984592 0.262289 8 1 0 -0.555981 -0.394119 -0.385494 9 6 0 -1.954773 2.445979 1.100220 10 1 0 -1.515619 3.462886 0.938660 11 1 0 -2.352689 2.410825 2.145364 12 6 0 -0.889149 1.368536 0.901952 13 1 0 0.097517 1.836492 0.657267 14 1 0 -0.759458 0.772868 1.840594 15 6 0 -1.424984 1.278899 -1.502915 16 1 0 -0.433090 1.745566 -1.734571 17 6 0 -2.518402 2.356322 -1.301578 18 1 0 -2.103061 3.387401 -1.447557 19 6 0 -1.890739 0.504024 -2.712896 20 8 0 -1.444365 -0.465438 -3.303648 21 6 0 -3.515828 2.074862 -2.401392 22 8 0 -4.545978 2.625231 -2.752741 23 8 0 -3.096553 1.010184 -3.201656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506109 0.000000 3 C 2.393629 2.580111 0.000000 4 C 1.344504 2.395921 1.504531 0.000000 5 H 1.093815 2.258303 3.446136 2.175339 0.000000 6 H 2.175484 3.448341 2.257306 1.093717 2.630036 7 H 3.354538 3.697591 1.117977 2.186964 4.331888 8 H 2.188327 1.117873 3.697433 3.356302 2.472331 9 C 2.843776 2.511875 1.539031 2.455526 3.856255 10 H 3.856617 3.268840 2.182060 3.432488 4.900245 11 H 3.264191 3.274884 2.179420 2.744648 4.130464 12 C 2.453324 1.539435 2.513017 2.840931 3.290131 13 H 3.434254 2.186552 3.281088 3.861085 4.236298 14 H 2.727506 2.175962 3.264115 3.242805 3.291132 15 C 2.474396 1.536262 2.522119 2.866433 3.316691 16 H 3.450186 2.184791 3.290584 3.881607 4.257231 17 C 2.857997 2.520883 1.538539 2.469628 3.874871 18 H 3.882805 3.303414 2.189443 3.449029 4.929376 19 C 2.996703 2.546752 3.528190 3.478980 3.501353 20 O 3.644957 3.196365 4.659374 4.392469 3.834936 21 C 3.444399 3.508305 2.549313 2.975384 4.242764 22 O 4.390924 4.657158 3.226535 3.663628 5.134543 23 O 3.528026 3.513994 3.530121 3.539263 4.068060 6 7 8 9 10 6 H 0.000000 7 H 2.471453 0.000000 8 H 4.333547 4.814461 0.000000 9 C 3.293461 2.206850 3.497160 0.000000 10 H 4.238522 2.546894 4.189364 1.119400 0.000000 11 H 3.310094 2.518785 4.183433 1.118882 1.806558 12 C 3.852271 3.497325 2.208047 1.528316 2.186346 13 H 4.902811 4.200827 2.547554 2.186225 2.307931 14 H 4.105164 4.171002 2.521652 2.185460 2.936232 15 C 3.884953 3.502934 2.191526 2.901563 3.277088 16 H 4.930255 4.208238 2.532463 3.292741 3.356668 17 C 3.311169 2.194580 3.500747 2.468674 2.692345 18 H 4.251283 2.530167 4.221532 2.720190 2.458622 19 C 4.285264 4.374837 2.829318 4.279620 4.714811 20 O 5.143297 5.546831 3.051219 5.303859 5.782212 21 C 3.479371 2.844193 4.349759 3.851741 4.133207 22 O 3.859855 3.099415 5.535378 4.646696 4.848833 23 O 4.086356 4.072089 4.044421 4.676677 5.065305 11 12 13 14 15 11 H 0.000000 12 C 2.185037 0.000000 13 H 2.923662 1.119090 0.000000 14 H 2.305249 1.119236 1.807198 0.000000 15 C 3.930882 2.465470 2.700982 3.446454 0.000000 16 H 4.379649 2.702110 2.451673 3.719471 1.120400 17 C 3.451353 2.913028 3.309128 3.933758 1.548206 18 H 3.731635 3.327100 3.417330 4.410554 2.215544 19 C 5.239463 3.849375 4.133598 4.699611 1.510435 20 O 6.228135 4.621558 4.833749 5.335328 2.507135 21 C 4.705183 4.279068 4.740092 5.223716 2.410902 22 O 5.371025 5.320569 5.814835 6.234397 3.621502 23 O 5.577253 4.673398 5.077022 5.562609 2.398348 16 17 18 19 20 16 H 0.000000 17 C 2.215634 0.000000 18 H 2.359407 1.121135 0.000000 19 C 2.150183 2.411802 3.155951 0.000000 20 O 2.893651 3.622729 4.327045 1.219875 0.000000 21 C 3.171176 1.511181 2.151388 2.281552 3.399727 22 O 4.327392 2.507837 2.872673 3.398735 4.413132 23 O 3.128443 2.399300 3.116898 1.396091 2.217563 21 22 23 21 C 0.000000 22 O 1.219656 0.000000 23 O 1.396335 2.216017 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 0.989020 -0.662487 1.462704 2 6 0 1.068943 -1.286834 0.094433 3 6 0 1.079195 1.293241 0.085585 4 6 0 0.996970 0.681985 1.457889 5 1 0 0.937560 -1.301633 2.348862 6 1 0 0.952284 1.328343 2.339047 7 1 0 1.074495 2.410661 0.120549 8 1 0 1.053561 -2.403720 0.138802 9 6 0 2.357664 0.759508 -0.584686 10 1 0 2.411014 1.139987 -1.636088 11 1 0 3.250605 1.152032 -0.036527 12 6 0 2.356701 -0.768749 -0.571247 13 1 0 2.427951 -1.167779 -1.614349 14 1 0 3.238754 -1.152886 0.000687 15 6 0 -0.101865 -0.770385 -0.755621 16 1 0 -0.016830 -1.172280 -1.797995 17 6 0 -0.105402 0.777807 -0.749974 18 1 0 -0.042218 1.186983 -1.791860 19 6 0 -1.456509 -1.143168 -0.201197 20 8 0 -1.990197 -2.212037 0.045356 21 6 0 -1.452718 1.138141 -0.168106 22 8 0 -2.016549 2.200995 0.031886 23 8 0 -2.203150 -0.005715 0.111530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077861 0.8795784 0.6588021 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0159638042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003545 -0.000378 -0.002422 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159896950679 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001610318 0.001966650 -0.000417610 2 6 -0.001638996 0.000273903 0.001284397 3 6 0.001019984 -0.001058602 -0.000306752 4 6 0.002011875 0.000768791 -0.000524513 5 1 0.000283623 0.000213690 -0.000067997 6 1 0.000157531 0.000211875 0.000026036 7 1 0.000192357 0.000050803 -0.000078700 8 1 0.000038983 0.000012234 0.000108521 9 6 -0.000122996 -0.001228456 -0.001955262 10 1 0.000016261 -0.000115792 0.000051813 11 1 -0.000243916 -0.000204443 -0.000159105 12 6 -0.001994001 -0.000196850 -0.001226002 13 1 -0.000143682 -0.000176327 -0.000191744 14 1 -0.000050407 0.000120635 -0.000057880 15 6 0.000688696 0.000894332 0.000091225 16 1 0.000680883 0.000209413 0.000274723 17 6 -0.001226534 -0.001233239 0.002964324 18 1 -0.000384399 0.000135131 0.000317512 19 6 -0.001728296 -0.005443493 0.003823249 20 8 0.001537434 0.001061701 -0.001533798 21 6 0.001511499 0.004588212 -0.002051118 22 8 -0.001846752 -0.000511187 0.001237830 23 8 -0.000369463 -0.000338981 -0.001609148 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443493 RMS 0.001384200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039049 RMS 0.000644733 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= 5.48D-05 DEPred=-2.82D-04 R=-1.94D-01 Trust test=-1.94D-01 RLast= 2.64D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00236 0.00489 0.00667 0.01018 0.01301 Eigenvalues --- 0.01657 0.01948 0.02042 0.02507 0.02852 Eigenvalues --- 0.03382 0.03883 0.04484 0.04523 0.04665 Eigenvalues --- 0.04846 0.04957 0.04980 0.05057 0.05503 Eigenvalues --- 0.05645 0.06423 0.07523 0.07811 0.07971 Eigenvalues --- 0.08137 0.08241 0.08681 0.09411 0.10495 Eigenvalues --- 0.12264 0.15889 0.16002 0.16359 0.18620 Eigenvalues --- 0.21110 0.21804 0.23433 0.24957 0.25246 Eigenvalues --- 0.25836 0.26648 0.27020 0.28014 0.29091 Eigenvalues --- 0.29295 0.29619 0.36284 0.36956 0.37085 Eigenvalues --- 0.37141 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.37247 0.37616 0.38177 0.49548 Eigenvalues --- 0.57253 0.80264 0.92959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.44962349D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45322 0.54678 Iteration 1 RMS(Cart)= 0.01021449 RMS(Int)= 0.00012362 Iteration 2 RMS(Cart)= 0.00012634 RMS(Int)= 0.00006720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84613 -0.00304 0.00077 -0.00726 -0.00649 2.83964 R2 2.54074 -0.00095 0.00042 -0.00200 -0.00157 2.53917 R3 2.06701 -0.00025 0.00000 -0.00039 -0.00039 2.06662 R4 2.11247 0.00000 -0.00003 0.00035 0.00032 2.11279 R5 2.90911 -0.00242 0.00015 -0.00412 -0.00396 2.90515 R6 2.90312 -0.00145 0.00030 -0.00169 -0.00138 2.90173 R7 2.84315 -0.00205 -0.00070 -0.00214 -0.00283 2.84032 R8 2.11267 -0.00012 -0.00011 0.00035 0.00023 2.11290 R9 2.90835 -0.00233 0.00067 -0.00496 -0.00430 2.90405 R10 2.90742 -0.00243 0.00056 -0.00515 -0.00461 2.90281 R11 2.06683 -0.00018 0.00032 -0.00059 -0.00026 2.06656 R12 2.11536 -0.00011 0.00074 -0.00070 0.00005 2.11541 R13 2.11438 -0.00006 -0.00029 0.00055 0.00026 2.11464 R14 2.88810 -0.00161 -0.00274 0.00291 0.00017 2.88827 R15 2.11477 -0.00016 -0.00053 0.00075 0.00022 2.11500 R16 2.11505 -0.00012 0.00058 -0.00050 0.00008 2.11513 R17 2.11725 0.00063 0.00066 0.00017 0.00083 2.11808 R18 2.92569 0.00062 0.00146 -0.00224 -0.00082 2.92487 R19 2.85431 0.00074 0.00244 -0.00401 -0.00147 2.85283 R20 2.11864 -0.00006 0.00024 -0.00014 0.00011 2.11874 R21 2.85572 0.00036 0.00204 -0.00483 -0.00290 2.85282 R22 2.30523 0.00046 0.00013 -0.00053 -0.00041 2.30482 R23 2.63823 0.00199 0.00072 0.00138 0.00217 2.64040 R24 2.30482 0.00097 0.00066 -0.00145 -0.00078 2.30403 R25 2.63869 0.00217 0.00114 0.00060 0.00170 2.64039 A1 1.99431 0.00019 -0.00105 0.00176 0.00070 1.99501 A2 2.09010 -0.00036 0.00018 -0.00145 -0.00126 2.08884 A3 2.19875 0.00017 0.00088 -0.00030 0.00058 2.19933 A4 1.95777 0.00009 0.00104 -0.00095 0.00010 1.95787 A5 1.87310 -0.00014 -0.00250 0.00330 0.00080 1.87390 A6 1.89957 -0.00005 -0.00114 -0.00036 -0.00153 1.89804 A7 1.94434 0.00006 0.00034 0.00018 0.00051 1.94485 A8 1.92554 0.00011 -0.00124 0.00224 0.00101 1.92655 A9 1.85992 -0.00009 0.00359 -0.00459 -0.00100 1.85892 A10 1.95770 0.00035 -0.00115 0.00291 0.00175 1.95945 A11 1.87732 -0.00046 0.00364 -0.00690 -0.00324 1.87408 A12 1.89354 0.00012 0.00022 0.00181 0.00199 1.89553 A13 1.94307 0.00008 0.00037 -0.00105 -0.00069 1.94239 A14 1.92687 -0.00030 0.00071 0.00010 0.00084 1.92771 A15 1.86177 0.00021 -0.00386 0.00305 -0.00082 1.86095 A16 1.99309 0.00022 0.00081 0.00038 0.00119 1.99429 A17 2.19917 0.00008 -0.00001 0.00008 0.00006 2.19924 A18 2.09091 -0.00030 -0.00080 -0.00047 -0.00128 2.08964 A19 1.90792 -0.00011 -0.00155 0.00288 0.00133 1.90925 A20 1.90490 -0.00016 0.00392 -0.00843 -0.00452 1.90038 A21 1.92030 0.00026 0.00032 -0.00009 0.00026 1.92056 A22 1.87851 0.00012 -0.00077 0.00105 0.00029 1.87880 A23 1.92642 0.00008 -0.00255 0.00422 0.00167 1.92808 A24 1.92517 -0.00019 0.00064 0.00027 0.00091 1.92608 A25 1.91863 0.00020 0.00029 0.00023 0.00057 1.91919 A26 1.91380 -0.00011 0.00323 -0.00665 -0.00342 1.91038 A27 1.89945 -0.00011 -0.00211 0.00329 0.00117 1.90062 A28 1.92657 0.00002 0.00040 0.00071 0.00110 1.92767 A29 1.92538 -0.00008 -0.00183 0.00288 0.00104 1.92642 A30 1.87942 0.00007 -0.00001 -0.00051 -0.00052 1.87891 A31 1.91385 -0.00002 0.00008 -0.00154 -0.00146 1.91239 A32 1.91335 -0.00006 0.00072 -0.00036 0.00032 1.91366 A33 1.97951 -0.00067 -0.00357 0.00267 -0.00087 1.97864 A34 1.94150 -0.00011 0.00048 -0.00088 -0.00038 1.94112 A35 1.89762 0.00039 0.00252 -0.00030 0.00221 1.89983 A36 1.81668 0.00048 -0.00023 0.00049 0.00028 1.81696 A37 1.91265 -0.00042 -0.00142 0.00204 0.00062 1.91327 A38 1.91669 -0.00004 -0.00200 0.00050 -0.00151 1.91518 A39 1.97955 0.00016 0.00385 -0.00313 0.00078 1.98033 A40 1.94061 0.00028 0.00098 -0.00016 0.00086 1.94147 A41 1.81510 0.00050 0.00055 0.00084 0.00130 1.81640 A42 1.89763 -0.00045 -0.00177 -0.00011 -0.00188 1.89575 A43 2.32240 0.00015 0.00015 0.00066 0.00049 2.32289 A44 1.93991 -0.00061 -0.00046 -0.00004 -0.00070 1.93921 A45 2.02043 0.00051 0.00015 0.00021 0.00003 2.02046 A46 2.32277 -0.00016 0.00118 -0.00083 0.00078 2.32356 A47 1.94006 -0.00050 -0.00084 0.00028 -0.00045 1.93961 A48 2.01815 0.00074 0.00082 0.00022 0.00147 2.01962 A49 1.91255 0.00013 0.00117 -0.00174 -0.00064 1.91192 D1 -3.13550 -0.00018 -0.00033 0.00567 0.00535 -3.13015 D2 1.00660 -0.00021 0.00031 0.00378 0.00411 1.01071 D3 -0.99979 -0.00001 -0.00201 0.00762 0.00563 -0.99417 D4 0.01265 -0.00003 -0.00061 0.00275 0.00213 0.01478 D5 -2.12842 -0.00006 0.00003 0.00086 0.00089 -2.12754 D6 2.14836 0.00014 -0.00229 0.00470 0.00241 2.15077 D7 0.00362 0.00010 0.00212 -0.01150 -0.00939 -0.00577 D8 -3.13551 0.00026 0.00203 -0.00600 -0.00400 -3.13950 D9 3.13817 -0.00006 0.00242 -0.00836 -0.00594 3.13223 D10 -0.00096 0.00009 0.00233 -0.00287 -0.00055 -0.00151 D11 -0.96914 0.00008 -0.01143 0.02177 0.01034 -0.95880 D12 -3.09018 0.00000 -0.01422 0.02502 0.01081 -3.07938 D13 1.14132 0.00004 -0.01482 0.02751 0.01270 1.15402 D14 -3.11851 0.00003 -0.01125 0.02062 0.00936 -3.10915 D15 1.04363 -0.00005 -0.01404 0.02387 0.00983 1.05346 D16 -1.00805 -0.00001 -0.01464 0.02636 0.01172 -0.99633 D17 1.06355 -0.00009 -0.01220 0.02068 0.00846 1.07201 D18 -1.05750 -0.00017 -0.01499 0.02393 0.00893 -1.04857 D19 -3.10918 -0.00013 -0.01559 0.02642 0.01082 -3.09836 D20 3.07531 -0.00022 0.00223 0.00659 0.00880 3.08411 D21 0.93908 -0.00003 0.00111 0.00891 0.01001 0.94909 D22 -1.08295 -0.00019 0.00308 0.00691 0.00999 -1.07297 D23 -1.05280 -0.00007 0.00195 0.00662 0.00856 -1.04425 D24 3.09415 0.00012 0.00083 0.00894 0.00977 3.10391 D25 1.07212 -0.00004 0.00280 0.00694 0.00974 1.08186 D26 1.06038 0.00002 0.00385 0.00530 0.00913 1.06952 D27 -1.07585 0.00020 0.00273 0.00763 0.01035 -1.06551 D28 -3.09788 0.00005 0.00470 0.00563 0.01032 -3.08756 D29 3.13284 0.00020 0.00004 0.00651 0.00653 3.13937 D30 -0.01104 0.00006 0.00013 0.00139 0.00150 -0.00954 D31 -1.00801 0.00020 0.00227 0.00231 0.00456 -1.00345 D32 2.13129 0.00006 0.00235 -0.00282 -0.00047 2.13082 D33 0.99970 0.00027 -0.00026 0.00323 0.00293 1.00263 D34 -2.14419 0.00013 -0.00018 -0.00189 -0.00210 -2.14628 D35 3.07281 -0.00012 -0.01651 0.02871 0.01219 3.08500 D36 -1.16001 -0.00014 -0.01607 0.02678 0.01070 -1.14931 D37 0.95466 -0.00032 -0.01257 0.02169 0.00912 0.96378 D38 -1.05907 0.00006 -0.01525 0.02702 0.01177 -1.04730 D39 0.99130 0.00004 -0.01482 0.02509 0.01027 1.00157 D40 3.10597 -0.00014 -0.01132 0.02000 0.00869 3.11466 D41 1.04412 -0.00014 -0.01660 0.02846 0.01188 1.05600 D42 3.09449 -0.00015 -0.01616 0.02653 0.01038 3.10487 D43 -1.07403 -0.00033 -0.01266 0.02145 0.00880 -1.06523 D44 -0.96449 0.00021 -0.00026 0.01346 0.01323 -0.95126 D45 -3.10101 0.00016 0.00073 0.01200 0.01274 -3.08827 D46 1.05515 0.00066 0.00183 0.01395 0.01573 1.07087 D47 -3.11630 -0.00011 0.00057 0.00856 0.00916 -3.10713 D48 1.03037 -0.00016 0.00156 0.00711 0.00867 1.03904 D49 -1.09667 0.00034 0.00266 0.00905 0.01166 -1.08500 D50 1.05334 -0.00016 0.00209 0.00789 0.01002 1.06336 D51 -1.08318 -0.00021 0.00308 0.00644 0.00953 -1.07365 D52 3.07297 0.00029 0.00418 0.00838 0.01252 3.08549 D53 0.01124 -0.00006 0.01613 -0.03171 -0.01559 -0.00435 D54 2.12464 -0.00006 0.02062 -0.03939 -0.01878 2.10586 D55 -2.08355 0.00000 0.01971 -0.03776 -0.01807 -2.10161 D56 -2.09582 -0.00015 0.01949 -0.03797 -0.01849 -2.11430 D57 0.01758 -0.00014 0.02398 -0.04565 -0.02167 -0.00409 D58 2.09258 -0.00009 0.02306 -0.04402 -0.02096 2.07162 D59 2.11373 -0.00022 0.02163 -0.04209 -0.02046 2.09327 D60 -2.05606 -0.00021 0.02612 -0.04977 -0.02365 -2.07971 D61 0.01894 -0.00016 0.02521 -0.04814 -0.02294 -0.00399 D62 0.01674 0.00002 -0.00015 -0.01621 -0.01638 0.00036 D63 2.13895 -0.00013 -0.00297 -0.01432 -0.01729 2.12165 D64 -2.10500 -0.00024 -0.00427 -0.01405 -0.01836 -2.12336 D65 -2.10295 0.00015 -0.00105 -0.01346 -0.01451 -2.11746 D66 0.01926 0.00001 -0.00387 -0.01156 -0.01543 0.00383 D67 2.05850 -0.00011 -0.00518 -0.01129 -0.01649 2.04201 D68 2.13970 -0.00053 -0.00412 -0.01297 -0.01709 2.12261 D69 -2.02128 -0.00067 -0.00694 -0.01107 -0.01800 -2.03928 D70 0.01796 -0.00079 -0.00825 -0.01080 -0.01907 -0.00111 D71 -1.03139 -0.00106 -0.03937 -0.01113 -0.05053 -1.08192 D72 2.07591 0.00075 0.00377 0.02065 0.02438 2.10029 D73 1.10257 -0.00125 -0.03985 -0.01152 -0.05138 1.05119 D74 -2.07332 0.00056 0.00329 0.02026 0.02353 -2.04979 D75 -3.10979 -0.00094 -0.03822 -0.01242 -0.05063 3.12276 D76 -0.00249 0.00087 0.00492 0.01937 0.02428 0.02179 D77 1.11239 -0.00087 -0.04094 0.00394 -0.03695 1.07544 D78 -2.10540 0.00063 0.00880 -0.00186 0.00697 -2.09843 D79 -3.09422 -0.00097 -0.04027 0.00530 -0.03496 -3.12918 D80 -0.02883 0.00053 0.00947 -0.00050 0.00896 -0.01987 D81 -1.02523 -0.00059 -0.03968 0.00550 -0.03418 -1.05941 D82 2.04015 0.00090 0.01006 -0.00030 0.00975 2.04990 D83 -0.01583 -0.00056 0.00091 -0.02049 -0.01959 -0.03542 D84 3.09795 0.00090 0.03590 0.00530 0.04116 3.13911 D85 0.02851 0.00000 -0.00673 0.01286 0.00613 0.03464 D86 3.10839 0.00118 0.03353 0.00811 0.04170 -3.13310 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.032145 0.001800 NO RMS Displacement 0.010207 0.001200 NO Predicted change in Energy=-2.792320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664945 -0.122716 0.119323 2 6 0 -1.307061 0.417495 -0.230469 3 6 0 -3.114573 2.227202 0.106450 4 6 0 -3.607570 0.819348 0.290879 5 1 0 -2.809969 -1.202412 0.215251 6 1 0 -4.655021 0.641107 0.549701 7 1 0 -3.925318 2.982822 0.254364 8 1 0 -0.554016 -0.395916 -0.376418 9 6 0 -1.962049 2.443712 1.099643 10 1 0 -1.529432 3.465264 0.950024 11 1 0 -2.367972 2.396456 2.141371 12 6 0 -0.889083 1.374057 0.898110 13 1 0 0.091842 1.847748 0.641147 14 1 0 -0.745244 0.784325 1.838490 15 6 0 -1.427410 1.269405 -1.502326 16 1 0 -0.433456 1.728556 -1.742143 17 6 0 -2.511962 2.355084 -1.300716 18 1 0 -2.087596 3.383644 -1.438728 19 6 0 -1.906631 0.489106 -2.702550 20 8 0 -1.448233 -0.459635 -3.316824 21 6 0 -3.505446 2.091238 -2.406339 22 8 0 -4.544374 2.634770 -2.740630 23 8 0 -3.097485 1.019825 -3.205029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502674 0.000000 3 C 2.392581 2.579855 0.000000 4 C 1.343673 2.392829 1.503034 0.000000 5 H 1.093608 2.254218 3.444833 2.174719 0.000000 6 H 2.174639 3.444924 2.255027 1.093578 2.629570 7 H 3.354272 3.697464 1.118101 2.186988 4.331480 8 H 2.185501 1.118040 3.697344 3.353556 2.467759 9 C 2.835779 2.510729 1.536757 2.449571 3.846471 10 H 3.853965 3.275959 2.181075 3.428411 4.895597 11 H 3.243932 3.266106 2.174159 2.729138 4.105746 12 C 2.449596 1.537338 2.511451 2.840176 3.285467 13 H 3.428542 2.182262 3.272764 3.855638 4.231474 14 H 2.731943 2.175039 3.270409 3.254111 3.293194 15 C 2.469663 1.535530 2.520328 2.858537 3.312313 16 H 3.445549 2.183398 3.294591 3.877479 4.250857 17 C 2.859966 2.520211 1.536102 2.468201 3.878498 18 H 3.880131 3.296538 2.186233 3.446372 4.928426 19 C 2.985353 2.544758 3.517184 3.458739 3.491535 20 O 3.660738 3.211677 4.659890 4.394775 3.857667 21 C 3.462225 3.516919 2.546640 2.983809 4.266679 22 O 4.394919 4.658048 3.211901 3.655600 5.144838 23 O 3.541724 3.523695 3.524761 3.538609 4.088926 6 7 8 9 10 6 H 0.000000 7 H 2.470490 0.000000 8 H 4.330283 4.814502 0.000000 9 C 3.286931 2.204442 3.496397 0.000000 10 H 4.231480 2.541056 4.197569 1.119425 0.000000 11 H 3.293213 2.515939 4.174570 1.119020 1.806879 12 C 3.852388 3.495891 2.206693 1.528408 2.187667 13 H 4.898679 4.192323 2.546880 2.187204 2.310907 14 H 4.119205 4.178004 2.517012 2.186338 2.931170 15 C 3.875957 3.501615 2.191752 2.904321 3.293360 16 H 4.925110 4.213351 2.528462 3.305116 3.386012 17 C 3.309752 2.193150 3.500839 2.464139 2.695124 18 H 4.250533 2.530700 4.214907 2.709716 2.454454 19 C 4.260738 4.363148 2.832617 4.275538 4.726636 20 O 5.142483 5.544352 3.074032 5.310236 5.798052 21 C 3.487488 2.837350 4.360900 3.846846 4.130103 22 O 3.848794 3.078045 5.540534 4.631696 4.837409 23 O 4.082566 4.062765 4.058891 4.674063 5.069854 11 12 13 14 15 11 H 0.000000 12 C 2.185889 0.000000 13 H 2.932992 1.119208 0.000000 14 H 2.307369 1.119281 1.806989 0.000000 15 C 3.928286 2.462283 2.690183 3.444082 0.000000 16 H 4.389776 2.702628 2.443403 3.716143 1.120838 17 C 3.445346 2.903615 3.287555 3.929782 1.547772 18 H 3.724280 3.306914 3.381539 4.393009 2.215829 19 C 5.226318 3.844905 4.125544 4.696490 1.509655 20 O 6.228568 4.630414 4.833361 5.349662 2.506474 21 C 4.697731 4.275404 4.720905 5.229274 2.410578 22 O 5.350463 5.309518 5.792264 6.231042 3.621200 23 O 5.568779 4.673143 5.064616 5.570061 2.398049 16 17 18 19 20 16 H 0.000000 17 C 2.215307 0.000000 18 H 2.359567 1.121191 0.000000 19 C 2.151480 2.411107 3.163597 0.000000 20 O 2.880550 3.621995 4.325138 1.219659 0.000000 21 C 3.163830 1.509645 2.148694 2.282713 3.401184 22 O 4.326413 2.506447 2.879501 3.400444 4.415136 23 O 3.120799 2.398366 3.118868 1.397241 2.218407 21 22 23 21 C 0.000000 22 O 1.219242 0.000000 23 O 1.397234 2.217476 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 0.999714 -0.670403 1.458192 2 6 0 1.073540 -1.289648 0.091036 3 6 0 1.074541 1.290206 0.088938 4 6 0 0.996104 0.673265 1.457274 5 1 0 0.958002 -1.312914 2.342171 6 1 0 0.949606 1.316642 2.340347 7 1 0 1.066968 2.407636 0.126916 8 1 0 1.062528 -2.406861 0.132603 9 6 0 2.354082 0.763262 -0.579437 10 1 0 2.415800 1.156339 -1.625760 11 1 0 3.241550 1.150670 -0.018615 12 6 0 2.352423 -0.765144 -0.581839 13 1 0 2.409003 -1.154555 -1.629591 14 1 0 3.241369 -1.156688 -0.025730 15 6 0 -0.104191 -0.774059 -0.748590 16 1 0 -0.028964 -1.180560 -1.790403 17 6 0 -0.104135 0.773713 -0.749851 18 1 0 -0.032858 1.179002 -1.792794 19 6 0 -1.452634 -1.141423 -0.177798 20 8 0 -2.003601 -2.207939 0.037950 21 6 0 -1.453361 1.141288 -0.181076 22 8 0 -2.003257 2.207197 0.038017 23 8 0 -2.205580 0.000111 0.109004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083436 0.8804327 0.6588486 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1320347656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000972 -0.000573 0.000754 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160143898253 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117113 -0.000124684 -0.000519263 2 6 0.000053081 0.000184015 0.000732546 3 6 0.000004779 -0.000335751 -0.000278806 4 6 0.000002584 0.000424211 0.000261336 5 1 0.000015976 -0.000064341 -0.000016416 6 1 -0.000052481 0.000076806 0.000061706 7 1 -0.000016806 -0.000010110 -0.000159846 8 1 0.000163131 0.000075028 0.000028573 9 6 0.000965045 -0.000650608 -0.000439975 10 1 0.000186994 -0.000229236 0.000075759 11 1 0.000155128 -0.000147463 0.000123459 12 6 -0.000983458 0.000583509 -0.000002497 13 1 -0.000093790 0.000107784 0.000086219 14 1 -0.000157975 0.000236436 0.000009373 15 6 0.000191489 -0.000348890 0.001175597 16 1 0.000412024 -0.000036818 -0.000189869 17 6 0.000100241 0.000501273 0.001042712 18 1 0.000005330 0.000243269 0.000355863 19 6 0.001219213 -0.000063064 -0.001522226 20 8 0.000071525 -0.000889660 0.000020712 21 6 -0.000387146 0.000426850 -0.000331076 22 8 -0.001498720 0.000785403 -0.000194859 23 8 -0.000473277 -0.000743957 -0.000319021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522226 RMS 0.000490705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680630 RMS 0.000326921 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.47D-04 DEPred=-2.79D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.2000D+00 5.0355D-01 Trust test= 8.84D-01 RLast= 1.68D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00253 0.00497 0.00671 0.01019 0.01300 Eigenvalues --- 0.01711 0.01974 0.02036 0.02708 0.03025 Eigenvalues --- 0.03422 0.03880 0.04516 0.04577 0.04673 Eigenvalues --- 0.04845 0.04957 0.04983 0.05058 0.05507 Eigenvalues --- 0.05686 0.06407 0.07586 0.07835 0.08054 Eigenvalues --- 0.08129 0.08266 0.08781 0.09485 0.10508 Eigenvalues --- 0.12265 0.15892 0.16002 0.16386 0.18625 Eigenvalues --- 0.21160 0.21879 0.23473 0.24979 0.25820 Eigenvalues --- 0.25944 0.26658 0.26969 0.28025 0.29058 Eigenvalues --- 0.29364 0.32548 0.36896 0.36931 0.37103 Eigenvalues --- 0.37208 0.37226 0.37230 0.37230 0.37232 Eigenvalues --- 0.37243 0.37507 0.38175 0.39132 0.48427 Eigenvalues --- 0.55765 0.80510 0.95193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.69931750D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.75882 0.10751 0.13367 Iteration 1 RMS(Cart)= 0.00264980 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83964 -0.00007 0.00175 -0.00159 0.00016 2.83980 R2 2.53917 0.00023 0.00048 0.00001 0.00049 2.53967 R3 2.06662 0.00006 0.00009 0.00001 0.00010 2.06672 R4 2.11279 0.00005 -0.00008 0.00027 0.00019 2.11298 R5 2.90515 -0.00019 0.00099 -0.00123 -0.00024 2.90491 R6 2.90173 0.00013 0.00041 0.00036 0.00076 2.90250 R7 2.84032 -0.00033 0.00051 -0.00092 -0.00041 2.83992 R8 2.11290 -0.00002 -0.00008 0.00013 0.00005 2.11295 R9 2.90405 0.00022 0.00120 -0.00081 0.00039 2.90444 R10 2.90281 -0.00044 0.00125 -0.00168 -0.00044 2.90238 R11 2.06656 0.00005 0.00014 -0.00002 0.00013 2.06669 R12 2.11541 -0.00015 0.00017 -0.00027 -0.00010 2.11530 R13 2.11464 0.00006 -0.00013 0.00028 0.00015 2.11479 R14 2.88827 -0.00141 -0.00071 -0.00301 -0.00372 2.88455 R15 2.11500 -0.00006 -0.00018 0.00008 -0.00011 2.11489 R16 2.11513 -0.00014 0.00012 -0.00022 -0.00010 2.11504 R17 2.11808 0.00039 -0.00004 0.00082 0.00078 2.11886 R18 2.92487 0.00093 0.00056 0.00186 0.00242 2.92729 R19 2.85283 0.00134 0.00095 0.00228 0.00324 2.85607 R20 2.11874 0.00018 0.00003 0.00033 0.00036 2.11911 R21 2.85282 0.00143 0.00120 0.00188 0.00307 2.85589 R22 2.30482 0.00071 0.00013 0.00023 0.00036 2.30518 R23 2.64040 0.00120 -0.00035 0.00253 0.00217 2.64258 R24 2.30403 0.00168 0.00035 0.00078 0.00113 2.30516 R25 2.64039 0.00140 -0.00013 0.00266 0.00252 2.64291 A1 1.99501 -0.00006 -0.00043 0.00001 -0.00041 1.99460 A2 2.08884 0.00000 0.00035 -0.00028 0.00007 2.08890 A3 2.19933 0.00006 0.00007 0.00026 0.00033 2.19967 A4 1.95787 0.00005 0.00023 0.00074 0.00098 1.95885 A5 1.87390 -0.00004 -0.00081 0.00093 0.00013 1.87404 A6 1.89804 0.00000 0.00009 -0.00131 -0.00122 1.89682 A7 1.94485 0.00003 -0.00004 -0.00072 -0.00077 1.94408 A8 1.92655 -0.00007 -0.00055 0.00039 -0.00016 1.92639 A9 1.85892 0.00004 0.00112 -0.00009 0.00103 1.85996 A10 1.95945 -0.00003 -0.00070 0.00050 -0.00021 1.95924 A11 1.87408 -0.00013 0.00167 -0.00137 0.00030 1.87438 A12 1.89553 0.00021 -0.00043 0.00102 0.00059 1.89612 A13 1.94239 0.00018 0.00025 0.00043 0.00068 1.94307 A14 1.92771 -0.00019 -0.00003 -0.00083 -0.00086 1.92685 A15 1.86095 -0.00002 -0.00075 0.00026 -0.00048 1.86047 A16 1.99429 -0.00004 -0.00009 0.00017 0.00009 1.99437 A17 2.19924 0.00011 -0.00002 0.00035 0.00033 2.19957 A18 2.08964 -0.00007 0.00011 -0.00052 -0.00041 2.08923 A19 1.90925 0.00010 -0.00070 0.00229 0.00159 1.91083 A20 1.90038 0.00004 0.00205 -0.00123 0.00080 1.90118 A21 1.92056 0.00022 0.00002 0.00020 0.00027 1.92082 A22 1.87880 0.00007 -0.00026 0.00034 0.00008 1.87888 A23 1.92808 -0.00018 -0.00102 -0.00007 -0.00111 1.92697 A24 1.92608 -0.00025 -0.00006 -0.00151 -0.00158 1.92449 A25 1.91919 0.00022 -0.00007 0.00093 0.00091 1.92010 A26 1.91038 0.00002 0.00162 -0.00075 0.00085 1.91123 A27 1.90062 0.00006 -0.00080 0.00139 0.00058 1.90120 A28 1.92767 -0.00015 -0.00017 -0.00060 -0.00078 1.92690 A29 1.92642 -0.00022 -0.00070 -0.00094 -0.00165 1.92477 A30 1.87891 0.00007 0.00012 -0.00003 0.00009 1.87900 A31 1.91239 0.00001 0.00037 -0.00057 -0.00020 1.91219 A32 1.91366 -0.00026 0.00010 -0.00066 -0.00055 1.91312 A33 1.97864 0.00015 -0.00066 0.00100 0.00033 1.97897 A34 1.94112 0.00008 0.00021 0.00099 0.00120 1.94232 A35 1.89983 -0.00015 0.00008 -0.00080 -0.00072 1.89911 A36 1.81696 0.00019 -0.00012 0.00012 0.00000 1.81696 A37 1.91327 -0.00011 -0.00050 -0.00007 -0.00056 1.91272 A38 1.91518 -0.00012 -0.00013 -0.00194 -0.00207 1.91312 A39 1.98033 -0.00008 0.00075 -0.00138 -0.00063 1.97970 A40 1.94147 0.00003 0.00003 0.00108 0.00111 1.94258 A41 1.81640 0.00023 -0.00018 0.00084 0.00066 1.81706 A42 1.89575 0.00007 0.00002 0.00168 0.00170 1.89745 A43 2.32289 0.00008 -0.00008 0.00005 0.00003 2.32292 A44 1.93921 -0.00035 0.00006 -0.00078 -0.00067 1.93854 A45 2.02046 0.00029 0.00003 0.00086 0.00095 2.02141 A46 2.32356 -0.00001 0.00010 -0.00045 -0.00028 2.32327 A47 1.93961 -0.00048 -0.00010 -0.00111 -0.00116 1.93845 A48 2.01962 0.00049 -0.00016 0.00159 0.00150 2.02113 A49 1.91192 0.00041 0.00044 0.00086 0.00127 1.91319 D1 -3.13015 -0.00020 -0.00137 -0.00281 -0.00418 -3.13433 D2 1.01071 -0.00024 -0.00091 -0.00302 -0.00392 1.00679 D3 -0.99417 -0.00026 -0.00185 -0.00274 -0.00459 -0.99875 D4 0.01478 0.00001 -0.00066 -0.00054 -0.00120 0.01359 D5 -2.12754 -0.00004 -0.00021 -0.00074 -0.00094 -2.12848 D6 2.15077 -0.00006 -0.00114 -0.00046 -0.00161 2.14917 D7 -0.00577 0.00017 0.00278 0.00256 0.00535 -0.00042 D8 -3.13950 0.00022 0.00146 0.00193 0.00339 -3.13611 D9 3.13223 -0.00005 0.00202 0.00012 0.00215 3.13438 D10 -0.00151 0.00000 0.00070 -0.00052 0.00019 -0.00132 D11 -0.95880 0.00003 -0.00529 0.00259 -0.00269 -0.96149 D12 -3.07938 0.00006 -0.00608 0.00323 -0.00286 -3.08223 D13 1.15402 -0.00007 -0.00669 0.00289 -0.00379 1.15023 D14 -3.10915 -0.00002 -0.00501 0.00149 -0.00351 -3.11266 D15 1.05346 0.00001 -0.00580 0.00213 -0.00368 1.04978 D16 -0.99633 -0.00012 -0.00641 0.00179 -0.00461 -1.00094 D17 1.07201 0.00002 -0.00502 0.00149 -0.00353 1.06848 D18 -1.04857 0.00005 -0.00582 0.00212 -0.00369 -1.05226 D19 -3.09836 -0.00007 -0.00642 0.00179 -0.00463 -3.10299 D20 3.08411 0.00006 -0.00158 0.00314 0.00156 3.08568 D21 0.94909 0.00012 -0.00214 0.00270 0.00056 0.94965 D22 -1.07297 -0.00003 -0.00166 0.00237 0.00072 -1.07225 D23 -1.04425 0.00007 -0.00159 0.00345 0.00186 -1.04238 D24 3.10391 0.00013 -0.00215 0.00301 0.00086 3.10477 D25 1.08186 -0.00002 -0.00166 0.00268 0.00102 1.08288 D26 1.06952 0.00009 -0.00126 0.00274 0.00147 1.07099 D27 -1.06551 0.00015 -0.00183 0.00231 0.00047 -1.06504 D28 -3.08756 0.00000 -0.00134 0.00198 0.00063 -3.08693 D29 3.13937 0.00002 -0.00156 -0.00169 -0.00326 3.13611 D30 -0.00954 -0.00003 -0.00033 -0.00110 -0.00143 -0.01097 D31 -1.00345 0.00013 -0.00054 -0.00178 -0.00233 -1.00578 D32 2.13082 0.00008 0.00069 -0.00119 -0.00050 2.13032 D33 1.00263 0.00014 -0.00077 -0.00168 -0.00244 1.00018 D34 -2.14628 0.00009 0.00046 -0.00108 -0.00062 -2.14690 D35 3.08500 -0.00003 -0.00698 0.00348 -0.00349 3.08151 D36 -1.14931 0.00013 -0.00651 0.00448 -0.00203 -1.15134 D37 0.96378 -0.00001 -0.00527 0.00196 -0.00331 0.96047 D38 -1.04730 -0.00005 -0.00657 0.00344 -0.00312 -1.05042 D39 1.00157 0.00011 -0.00610 0.00444 -0.00166 0.99991 D40 3.11466 -0.00003 -0.00486 0.00193 -0.00293 3.11173 D41 1.05600 -0.00019 -0.00692 0.00284 -0.00408 1.05192 D42 3.10487 -0.00003 -0.00646 0.00384 -0.00262 3.10225 D43 -1.06523 -0.00017 -0.00522 0.00132 -0.00390 -1.06912 D44 -0.95126 -0.00012 -0.00325 0.00221 -0.00104 -0.95229 D45 -3.08827 -0.00001 -0.00289 0.00218 -0.00072 -3.08899 D46 1.07087 0.00005 -0.00335 0.00238 -0.00096 1.06991 D47 -3.10713 -0.00009 -0.00207 0.00145 -0.00061 -3.10775 D48 1.03904 0.00001 -0.00171 0.00142 -0.00029 1.03875 D49 -1.08500 0.00007 -0.00216 0.00162 -0.00054 -1.08554 D50 1.06336 -0.00018 -0.00191 0.00125 -0.00064 1.06271 D51 -1.07365 -0.00008 -0.00155 0.00121 -0.00032 -1.07398 D52 3.08549 -0.00002 -0.00200 0.00142 -0.00057 3.08491 D53 -0.00435 0.00004 0.00770 -0.00275 0.00496 0.00061 D54 2.10586 0.00012 0.00957 -0.00346 0.00612 2.11198 D55 -2.10161 -0.00004 0.00917 -0.00447 0.00471 -2.09691 D56 -2.11430 -0.00011 0.00922 -0.00570 0.00353 -2.11078 D57 -0.00409 -0.00003 0.01109 -0.00641 0.00468 0.00059 D58 2.07162 -0.00019 0.01069 -0.00742 0.00327 2.07489 D59 2.09327 0.00008 0.01022 -0.00511 0.00512 2.09838 D60 -2.07971 0.00015 0.01209 -0.00583 0.00627 -2.07344 D61 -0.00399 0.00000 0.01169 -0.00684 0.00486 0.00087 D62 0.00036 -0.00005 0.00391 -0.00269 0.00123 0.00159 D63 2.12165 -0.00025 0.00344 -0.00447 -0.00101 2.12064 D64 -2.12336 -0.00002 0.00338 -0.00151 0.00188 -2.12148 D65 -2.11746 0.00006 0.00324 -0.00218 0.00107 -2.11639 D66 0.00383 -0.00014 0.00277 -0.00395 -0.00118 0.00265 D67 2.04201 0.00009 0.00271 -0.00100 0.00172 2.04372 D68 2.12261 0.00010 0.00311 -0.00178 0.00134 2.12395 D69 -2.03928 -0.00011 0.00264 -0.00356 -0.00091 -2.04019 D70 -0.00111 0.00012 0.00258 -0.00060 0.00199 0.00088 D71 -1.08192 0.00020 0.00256 0.00538 0.00795 -1.07397 D72 2.10029 -0.00032 -0.00496 0.00115 -0.00380 2.09649 D73 1.05119 0.00020 0.00265 0.00474 0.00739 1.05858 D74 -2.04979 -0.00032 -0.00487 0.00051 -0.00436 -2.05415 D75 3.12276 0.00032 0.00287 0.00558 0.00844 3.13120 D76 0.02179 -0.00020 -0.00465 0.00134 -0.00332 0.01848 D77 1.07544 -0.00014 -0.00110 -0.00107 -0.00217 1.07327 D78 -2.09843 0.00002 0.00047 -0.00002 0.00045 -2.09798 D79 -3.12918 -0.00016 -0.00141 -0.00135 -0.00276 -3.13194 D80 -0.01987 -0.00001 0.00015 -0.00030 -0.00014 -0.02001 D81 -1.05941 0.00003 -0.00146 0.00112 -0.00033 -1.05975 D82 2.04990 0.00018 0.00011 0.00217 0.00229 2.05219 D83 -0.03542 0.00019 0.00495 -0.00161 0.00334 -0.03208 D84 3.13911 -0.00022 -0.00115 -0.00503 -0.00618 3.13293 D85 0.03464 -0.00011 -0.00313 0.00118 -0.00195 0.03270 D86 -3.13310 0.00001 -0.00186 0.00200 0.00015 -3.13295 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.013443 0.001800 NO RMS Displacement 0.002649 0.001200 NO Predicted change in Energy=-2.624408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664919 -0.122840 0.115844 2 6 0 -1.306382 0.418100 -0.230625 3 6 0 -3.114050 2.227288 0.106315 4 6 0 -3.606823 0.819634 0.291116 5 1 0 -2.810166 -1.202766 0.209450 6 1 0 -4.654061 0.641847 0.551388 7 1 0 -3.925031 2.982713 0.254137 8 1 0 -0.551956 -0.394289 -0.375905 9 6 0 -1.960390 2.444202 1.098417 10 1 0 -1.524601 3.464085 0.947042 11 1 0 -2.364796 2.399286 2.140922 12 6 0 -0.890775 1.373484 0.899652 13 1 0 0.091934 1.845810 0.647281 14 1 0 -0.752357 0.783949 1.840909 15 6 0 -1.426055 1.270452 -1.502737 16 1 0 -0.431445 1.729487 -1.741988 17 6 0 -2.512506 2.356033 -1.300977 18 1 0 -2.089697 3.385727 -1.436856 19 6 0 -1.904364 0.489709 -2.705190 20 8 0 -1.448456 -0.463105 -3.315375 21 6 0 -3.508106 2.090830 -2.406595 22 8 0 -4.549486 2.632550 -2.738363 23 8 0 -3.098515 1.018300 -3.205284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502757 0.000000 3 C 2.392678 2.579603 0.000000 4 C 1.343934 2.392795 1.502819 0.000000 5 H 1.093663 2.254381 3.445033 2.175186 0.000000 6 H 2.175115 3.445077 2.254627 1.093644 2.630488 7 H 3.354320 3.697236 1.118127 2.186671 4.331645 8 H 2.186348 1.118141 3.697232 3.354212 2.468964 9 C 2.837519 2.509815 1.536961 2.449836 3.848734 10 H 3.854510 3.273003 2.182393 3.429141 4.896552 11 H 3.248404 3.266431 2.174991 2.731247 4.111412 12 C 2.449679 1.537210 2.510242 2.837953 3.285955 13 H 3.429030 2.182742 3.273607 3.854957 4.231748 14 H 2.730569 2.175325 3.266441 3.248246 3.292911 15 C 2.468978 1.535934 2.520697 2.859527 3.311216 16 H 3.445441 2.183912 3.295512 3.878707 4.250239 17 C 2.859270 2.521106 1.535872 2.468362 3.877505 18 H 3.879665 3.297785 2.184641 3.445633 4.927846 19 C 2.985279 2.546798 3.519528 3.461945 3.489996 20 O 3.656341 3.211291 4.660513 4.394399 3.850421 21 C 3.460346 3.518587 2.547276 2.983844 4.263635 22 O 4.392068 4.659428 3.211995 3.654178 5.140476 23 O 3.538375 3.524284 3.525419 3.538736 4.083710 6 7 8 9 10 6 H 0.000000 7 H 2.469715 0.000000 8 H 4.331364 4.814429 0.000000 9 C 3.286881 2.205134 3.494902 0.000000 10 H 4.232622 2.544386 4.193242 1.119370 0.000000 11 H 3.294836 2.516878 4.174310 1.119097 1.806952 12 C 3.849532 3.494712 2.206097 1.526441 2.185085 13 H 4.897264 4.193223 2.545495 2.184864 2.306915 14 H 4.111733 4.173519 2.518465 2.183364 2.928906 15 C 3.877447 3.501903 2.192067 2.903310 3.289857 16 H 4.926766 4.214290 2.528068 3.303997 3.381525 17 C 3.309977 2.192335 3.501969 2.463675 2.693942 18 H 4.249465 2.527910 4.216490 2.707545 2.451213 19 C 4.264888 4.365292 2.834789 4.276752 4.725456 20 O 5.142827 5.545133 3.073912 5.309997 5.796277 21 C 3.487467 2.837036 4.363294 3.847779 4.131223 22 O 3.846595 3.076949 5.542852 4.632470 4.839793 23 O 4.083383 4.063206 4.060265 4.674438 5.069604 11 12 13 14 15 11 H 0.000000 12 C 2.183062 0.000000 13 H 2.927938 1.119152 0.000000 14 H 2.302017 1.119230 1.806965 0.000000 15 C 3.928327 2.463455 2.694050 3.445362 0.000000 16 H 4.389017 2.704808 2.448686 3.719433 1.121251 17 C 3.445338 2.904854 3.292285 3.929506 1.549055 18 H 3.721456 3.308444 3.387401 4.393344 2.217916 19 C 5.229080 3.847506 4.130772 4.699011 1.511368 20 O 6.229296 4.631470 4.838030 5.350417 2.508262 21 C 4.699171 4.277414 4.727206 5.229089 2.413486 22 O 5.351140 5.310985 5.798649 6.229386 3.624626 23 O 5.570222 4.674480 5.070108 5.569868 2.399868 16 17 18 19 20 16 H 0.000000 17 C 2.217626 0.000000 18 H 2.363480 1.121383 0.000000 19 C 2.152742 2.413466 3.167008 0.000000 20 O 2.883976 3.624575 4.330535 1.219849 0.000000 21 C 3.168298 1.511272 2.151519 2.285768 3.404500 22 O 4.332038 2.508352 2.883012 3.404342 4.419549 23 O 3.124145 2.399859 3.122461 1.398391 2.220219 21 22 23 21 C 0.000000 22 O 1.219838 0.000000 23 O 1.398567 2.220166 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 0.995010 -0.670147 1.458367 2 6 0 1.073760 -1.289630 0.091502 3 6 0 1.074679 1.289971 0.088514 4 6 0 0.995187 0.673786 1.456893 5 1 0 0.950029 -1.312499 2.342369 6 1 0 0.949209 1.317987 2.339473 7 1 0 1.066889 2.407437 0.126163 8 1 0 1.063811 -2.406987 0.132180 9 6 0 2.354245 0.762026 -0.579493 10 1 0 2.416118 1.150926 -1.627309 11 1 0 3.242456 1.150413 -0.020374 12 6 0 2.354264 -0.764413 -0.577430 13 1 0 2.416751 -1.155987 -1.623980 14 1 0 3.242014 -1.151600 -0.016483 15 6 0 -0.103083 -0.774692 -0.750505 16 1 0 -0.026008 -1.182213 -1.792230 17 6 0 -0.103406 0.774362 -0.751225 18 1 0 -0.029263 1.181265 -1.793546 19 6 0 -1.454079 -1.143004 -0.181835 20 8 0 -2.002379 -2.209983 0.039425 21 6 0 -1.453937 1.142764 -0.181759 22 8 0 -2.002474 2.209566 0.039702 23 8 0 -2.206127 -0.000191 0.107819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3070797 0.8804296 0.6585329 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0469816129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000335 0.000006 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160169081021 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058147 0.000085621 -0.000020160 2 6 -0.000074078 0.000132110 0.000086514 3 6 0.000008067 -0.000127717 -0.000072691 4 6 0.000107073 0.000069705 -0.000023968 5 1 -0.000003613 0.000001153 -0.000037917 6 1 -0.000002208 0.000028576 0.000018237 7 1 0.000005853 0.000002340 -0.000059794 8 1 0.000032510 0.000069336 0.000012793 9 6 0.000077447 0.000014572 -0.000164287 10 1 -0.000036598 -0.000053850 0.000010287 11 1 -0.000055375 0.000012540 0.000091240 12 6 -0.000178790 -0.000079109 -0.000211497 13 1 0.000058757 -0.000019452 -0.000022633 14 1 0.000007629 -0.000014120 -0.000004649 15 6 -0.000350349 -0.000028882 0.000099812 16 1 0.000006683 -0.000044118 -0.000074212 17 6 0.000062246 -0.000235693 0.000032616 18 1 -0.000015201 -0.000044498 0.000077526 19 6 -0.000051755 0.000333006 -0.000131339 20 8 -0.000167230 0.000115344 0.000113931 21 6 0.000262782 -0.000147233 -0.000306259 22 8 0.000130805 -0.000178589 0.000083537 23 8 0.000117197 0.000108958 0.000502910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502910 RMS 0.000128699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511924 RMS 0.000083040 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.52D-05 DEPred=-2.62D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.2000D+00 9.4299D-02 Trust test= 9.60D-01 RLast= 3.14D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00259 0.00495 0.00676 0.01020 0.01282 Eigenvalues --- 0.01701 0.01968 0.02031 0.02733 0.02934 Eigenvalues --- 0.03378 0.03880 0.04511 0.04567 0.04668 Eigenvalues --- 0.04851 0.04958 0.04985 0.05059 0.05480 Eigenvalues --- 0.05638 0.06381 0.07589 0.07846 0.08073 Eigenvalues --- 0.08120 0.08255 0.08756 0.09480 0.10518 Eigenvalues --- 0.12268 0.15869 0.15999 0.16384 0.18586 Eigenvalues --- 0.21244 0.21866 0.23485 0.24959 0.25520 Eigenvalues --- 0.26145 0.26619 0.27025 0.28092 0.29039 Eigenvalues --- 0.29437 0.31923 0.36612 0.36985 0.37148 Eigenvalues --- 0.37208 0.37218 0.37226 0.37230 0.37232 Eigenvalues --- 0.37244 0.37485 0.38175 0.46353 0.50735 Eigenvalues --- 0.56437 0.80504 0.98859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.81372546D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94607 0.03969 0.00634 0.00789 Iteration 1 RMS(Cart)= 0.00088362 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83980 -0.00012 0.00010 -0.00034 -0.00024 2.83956 R2 2.53967 -0.00008 0.00000 -0.00002 -0.00002 2.53965 R3 2.06672 0.00000 0.00000 0.00003 0.00003 2.06676 R4 2.11298 -0.00003 -0.00002 0.00002 0.00001 2.11299 R5 2.90491 -0.00027 0.00007 -0.00081 -0.00074 2.90417 R6 2.90250 -0.00018 -0.00002 -0.00051 -0.00053 2.90196 R7 2.83992 -0.00017 0.00005 -0.00044 -0.00039 2.83953 R8 2.11295 -0.00001 -0.00001 0.00005 0.00004 2.11300 R9 2.90444 -0.00010 0.00005 -0.00028 -0.00023 2.90420 R10 2.90238 -0.00023 0.00010 -0.00079 -0.00069 2.90169 R11 2.06669 0.00000 0.00000 0.00004 0.00004 2.06673 R12 2.11530 -0.00006 0.00002 -0.00018 -0.00016 2.11514 R13 2.11479 0.00010 -0.00002 0.00034 0.00033 2.11511 R14 2.88455 -0.00005 0.00016 -0.00062 -0.00046 2.88409 R15 2.11489 0.00005 -0.00001 0.00018 0.00018 2.11507 R16 2.11504 0.00000 0.00001 0.00003 0.00004 2.11508 R17 2.11886 0.00000 -0.00004 0.00012 0.00007 2.11893 R18 2.92729 -0.00032 -0.00010 -0.00071 -0.00080 2.92649 R19 2.85607 -0.00027 -0.00012 -0.00044 -0.00056 2.85551 R20 2.11911 -0.00006 -0.00002 -0.00005 -0.00007 2.11904 R21 2.85589 -0.00020 -0.00010 -0.00020 -0.00029 2.85560 R22 2.30518 -0.00021 -0.00001 -0.00019 -0.00020 2.30498 R23 2.64258 -0.00043 -0.00014 -0.00079 -0.00093 2.64164 R24 2.30516 -0.00021 -0.00004 -0.00009 -0.00013 2.30503 R25 2.64291 -0.00051 -0.00014 -0.00097 -0.00112 2.64179 A1 1.99460 -0.00001 0.00000 -0.00016 -0.00017 1.99443 A2 2.08890 0.00000 0.00002 0.00006 0.00007 2.08898 A3 2.19967 0.00001 -0.00001 0.00011 0.00010 2.19976 A4 1.95885 0.00001 -0.00004 0.00058 0.00054 1.95939 A5 1.87404 0.00004 -0.00005 0.00043 0.00038 1.87441 A6 1.89682 -0.00001 0.00007 -0.00049 -0.00042 1.89640 A7 1.94408 -0.00002 0.00004 -0.00050 -0.00046 1.94361 A8 1.92639 0.00001 -0.00002 -0.00009 -0.00011 1.92628 A9 1.85996 -0.00003 0.00001 0.00005 0.00006 1.86002 A10 1.95924 -0.00001 -0.00003 0.00021 0.00018 1.95942 A11 1.87438 0.00003 0.00008 -0.00008 0.00000 1.87438 A12 1.89612 0.00001 -0.00006 0.00047 0.00042 1.89654 A13 1.94307 0.00002 -0.00002 0.00043 0.00041 1.94347 A14 1.92685 0.00000 0.00004 -0.00061 -0.00056 1.92629 A15 1.86047 -0.00006 -0.00002 -0.00044 -0.00046 1.86001 A16 1.99437 -0.00001 -0.00001 -0.00001 -0.00002 1.99436 A17 2.19957 0.00004 -0.00002 0.00022 0.00020 2.19977 A18 2.08923 -0.00002 0.00003 -0.00021 -0.00018 2.08905 A19 1.91083 0.00001 -0.00013 0.00029 0.00017 1.91100 A20 1.90118 0.00000 0.00008 -0.00010 -0.00002 1.90116 A21 1.92082 -0.00005 -0.00001 -0.00030 -0.00031 1.92051 A22 1.87888 -0.00001 -0.00002 0.00003 0.00001 1.87889 A23 1.92697 0.00001 0.00000 0.00004 0.00003 1.92701 A24 1.92449 0.00004 0.00008 0.00006 0.00014 1.92463 A25 1.92010 0.00002 -0.00005 0.00038 0.00033 1.92043 A26 1.91123 -0.00003 0.00005 -0.00024 -0.00020 1.91103 A27 1.90120 -0.00001 -0.00008 -0.00001 -0.00009 1.90111 A28 1.92690 0.00002 0.00003 0.00021 0.00024 1.92714 A29 1.92477 0.00001 0.00005 -0.00020 -0.00015 1.92462 A30 1.87900 0.00000 0.00000 -0.00015 -0.00015 1.87886 A31 1.91219 0.00000 0.00003 0.00028 0.00031 1.91250 A32 1.91312 0.00001 0.00004 -0.00015 -0.00012 1.91300 A33 1.97897 0.00002 -0.00006 0.00000 -0.00006 1.97891 A34 1.94232 0.00002 -0.00005 0.00055 0.00050 1.94281 A35 1.89911 -0.00001 0.00004 -0.00061 -0.00057 1.89854 A36 1.81696 -0.00004 -0.00001 -0.00005 -0.00006 1.81690 A37 1.91272 0.00006 0.00000 0.00029 0.00029 1.91301 A38 1.91312 -0.00004 0.00010 -0.00071 -0.00061 1.91250 A39 1.97970 -0.00001 0.00008 -0.00055 -0.00047 1.97923 A40 1.94258 0.00001 -0.00006 0.00024 0.00018 1.94276 A41 1.81706 -0.00007 -0.00005 -0.00007 -0.00012 1.81694 A42 1.89745 0.00005 -0.00009 0.00086 0.00077 1.89822 A43 2.32292 0.00006 -0.00001 0.00028 0.00028 2.32320 A44 1.93854 0.00003 0.00004 0.00004 0.00008 1.93862 A45 2.02141 -0.00009 -0.00005 -0.00026 -0.00030 2.02111 A46 2.32327 0.00003 0.00002 0.00013 0.00016 2.32343 A47 1.93845 0.00004 0.00006 0.00001 0.00006 1.93852 A48 2.02113 -0.00007 -0.00009 -0.00006 -0.00014 2.02098 A49 1.91319 0.00003 -0.00004 0.00016 0.00011 1.91330 D1 -3.13433 0.00001 0.00014 -0.00120 -0.00106 -3.13539 D2 1.00679 0.00000 0.00016 -0.00124 -0.00108 1.00571 D3 -0.99875 0.00002 0.00014 -0.00127 -0.00113 -0.99989 D4 0.01359 -0.00001 0.00003 -0.00140 -0.00137 0.01221 D5 -2.12848 -0.00002 0.00004 -0.00143 -0.00139 -2.12987 D6 2.14917 0.00001 0.00002 -0.00147 -0.00145 2.14772 D7 -0.00042 0.00001 -0.00012 0.00139 0.00127 0.00085 D8 -3.13611 -0.00001 -0.00010 0.00081 0.00071 -3.13540 D9 3.13438 0.00003 0.00000 0.00160 0.00161 3.13599 D10 -0.00132 0.00001 0.00003 0.00102 0.00105 -0.00027 D11 -0.96149 0.00000 -0.00017 0.00030 0.00013 -0.96136 D12 -3.08223 -0.00001 -0.00021 -0.00005 -0.00025 -3.08248 D13 1.15023 0.00002 -0.00019 0.00028 0.00009 1.15032 D14 -3.11266 -0.00002 -0.00011 -0.00040 -0.00050 -3.11317 D15 1.04978 -0.00003 -0.00014 -0.00074 -0.00089 1.04889 D16 -1.00094 -0.00001 -0.00013 -0.00042 -0.00054 -1.00149 D17 1.06848 -0.00001 -0.00011 -0.00003 -0.00014 1.06834 D18 -1.05226 -0.00002 -0.00014 -0.00038 -0.00052 -1.05278 D19 -3.10299 0.00001 -0.00013 -0.00005 -0.00018 -3.10316 D20 3.08568 0.00003 -0.00018 0.00191 0.00173 3.08741 D21 0.94965 0.00000 -0.00016 0.00115 0.00099 0.95064 D22 -1.07225 0.00003 -0.00014 0.00132 0.00118 -1.07107 D23 -1.04238 0.00004 -0.00019 0.00226 0.00206 -1.04032 D24 3.10477 0.00001 -0.00017 0.00149 0.00132 3.10609 D25 1.08288 0.00004 -0.00015 0.00166 0.00151 1.08439 D26 1.07099 0.00001 -0.00015 0.00163 0.00147 1.07246 D27 -1.06504 -0.00003 -0.00013 0.00086 0.00073 -1.06431 D28 -3.08693 0.00000 -0.00011 0.00103 0.00092 -3.08602 D29 3.13611 -0.00005 0.00008 -0.00161 -0.00153 3.13459 D30 -0.01097 -0.00003 0.00006 -0.00106 -0.00100 -0.01197 D31 -1.00578 0.00000 0.00009 -0.00099 -0.00090 -1.00668 D32 2.13032 0.00002 0.00007 -0.00044 -0.00038 2.12994 D33 1.00018 -0.00005 0.00009 -0.00131 -0.00123 0.99896 D34 -2.14690 -0.00003 0.00006 -0.00077 -0.00071 -2.14760 D35 3.08151 0.00000 -0.00022 0.00027 0.00005 3.08156 D36 -1.15134 -0.00001 -0.00027 0.00041 0.00014 -1.15121 D37 0.96047 0.00000 -0.00013 0.00023 0.00010 0.96057 D38 -1.05042 0.00002 -0.00022 0.00075 0.00053 -1.04989 D39 0.99991 0.00001 -0.00027 0.00089 0.00062 1.00054 D40 3.11173 0.00003 -0.00013 0.00071 0.00058 3.11231 D41 1.05192 0.00000 -0.00019 -0.00002 -0.00021 1.05171 D42 3.10225 -0.00001 -0.00024 0.00012 -0.00012 3.10213 D43 -1.06912 0.00001 -0.00010 -0.00006 -0.00016 -1.06928 D44 -0.95229 0.00001 -0.00014 0.00101 0.00088 -0.95142 D45 -3.08899 -0.00001 -0.00013 0.00099 0.00086 -3.08813 D46 1.06991 -0.00004 -0.00015 0.00078 0.00064 1.07054 D47 -3.10775 0.00002 -0.00009 0.00082 0.00074 -3.10701 D48 1.03875 0.00000 -0.00009 0.00080 0.00072 1.03947 D49 -1.08554 -0.00003 -0.00010 0.00059 0.00049 -1.08505 D50 1.06271 0.00003 -0.00008 0.00092 0.00085 1.06356 D51 -1.07398 0.00000 -0.00007 0.00090 0.00083 -1.07315 D52 3.08491 -0.00002 -0.00009 0.00069 0.00060 3.08552 D53 0.00061 0.00000 0.00019 -0.00010 0.00009 0.00070 D54 2.11198 -0.00001 0.00024 -0.00002 0.00022 2.11220 D55 -2.09691 0.00000 0.00029 -0.00020 0.00009 -2.09682 D56 -2.11078 0.00001 0.00035 -0.00029 0.00006 -2.11071 D57 0.00059 0.00000 0.00040 -0.00021 0.00019 0.00078 D58 2.07489 0.00001 0.00046 -0.00039 0.00006 2.07495 D59 2.09838 0.00000 0.00033 -0.00038 -0.00005 2.09833 D60 -2.07344 -0.00002 0.00038 -0.00030 0.00008 -2.07336 D61 0.00087 0.00000 0.00043 -0.00048 -0.00005 0.00081 D62 0.00159 -0.00002 0.00016 -0.00113 -0.00097 0.00062 D63 2.12064 -0.00002 0.00026 -0.00168 -0.00142 2.11921 D64 -2.12148 0.00000 0.00010 -0.00060 -0.00050 -2.12198 D65 -2.11639 -0.00004 0.00013 -0.00174 -0.00160 -2.11800 D66 0.00265 -0.00004 0.00023 -0.00228 -0.00206 0.00059 D67 2.04372 -0.00002 0.00007 -0.00120 -0.00113 2.04259 D68 2.12395 -0.00001 0.00011 -0.00125 -0.00114 2.12281 D69 -2.04019 -0.00002 0.00021 -0.00180 -0.00159 -2.04178 D70 0.00088 0.00001 0.00005 -0.00071 -0.00067 0.00021 D71 -1.07397 0.00004 -0.00028 0.00213 0.00185 -1.07212 D72 2.09649 -0.00004 -0.00009 -0.00094 -0.00103 2.09546 D73 1.05858 0.00004 -0.00024 0.00203 0.00179 1.06037 D74 -2.05415 -0.00004 -0.00005 -0.00104 -0.00109 -2.05524 D75 3.13120 0.00004 -0.00029 0.00235 0.00206 3.13326 D76 0.01848 -0.00004 -0.00010 -0.00072 -0.00082 0.01766 D77 1.07327 -0.00007 0.00005 -0.00173 -0.00168 1.07159 D78 -2.09798 0.00001 0.00000 0.00194 0.00195 -2.09604 D79 -3.13194 -0.00004 0.00007 -0.00172 -0.00165 -3.13359 D80 -0.02001 0.00003 0.00002 0.00196 0.00197 -0.01803 D81 -1.05975 -0.00004 -0.00007 -0.00107 -0.00114 -1.06089 D82 2.05219 0.00003 -0.00012 0.00260 0.00249 2.05467 D83 -0.03208 0.00006 0.00011 0.00200 0.00211 -0.02997 D84 3.13293 -0.00001 0.00027 -0.00050 -0.00023 3.13270 D85 0.03270 -0.00006 -0.00008 -0.00250 -0.00258 0.03012 D86 -3.13295 0.00000 -0.00012 0.00048 0.00036 -3.13258 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004605 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-2.146928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664620 -0.122877 0.114854 2 6 0 -1.306156 0.418500 -0.230667 3 6 0 -3.114011 2.227002 0.105919 4 6 0 -3.606493 0.819482 0.290832 5 1 0 -2.809942 -1.202936 0.207014 6 1 0 -4.653724 0.641756 0.551259 7 1 0 -3.925194 2.982434 0.252767 8 1 0 -0.550939 -0.393210 -0.375663 9 6 0 -1.960700 2.444291 1.098151 10 1 0 -1.525014 3.464139 0.946873 11 1 0 -2.365385 2.399328 2.140730 12 6 0 -0.891207 1.373801 0.899391 13 1 0 0.091734 1.845985 0.647245 14 1 0 -0.752965 0.784253 1.840693 15 6 0 -1.425888 1.270565 -1.502627 16 1 0 -0.431141 1.728876 -1.742881 17 6 0 -2.511765 2.356073 -1.300644 18 1 0 -2.088663 3.385782 -1.435202 19 6 0 -1.904814 0.489918 -2.704526 20 8 0 -1.450606 -0.464125 -3.313843 21 6 0 -3.507177 2.091360 -2.406339 22 8 0 -4.549122 2.632307 -2.737339 23 8 0 -3.099211 1.017783 -3.203416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502630 0.000000 3 C 2.392481 2.579207 0.000000 4 C 1.343925 2.392550 1.502612 0.000000 5 H 1.093681 2.254327 3.444873 2.175245 0.000000 6 H 2.175235 3.444918 2.254340 1.093664 2.630764 7 H 3.354255 3.696867 1.118150 2.186638 4.331651 8 H 2.186626 1.118146 3.696859 3.354288 2.469466 9 C 2.837733 2.509584 1.536837 2.449573 3.849364 10 H 3.854561 3.272677 2.182344 3.428871 4.896939 11 H 3.248882 3.266369 2.174993 2.731005 4.112565 12 C 2.449599 1.536819 2.509663 2.837321 3.286411 13 H 3.428898 2.182324 3.273379 3.854559 4.231955 14 H 2.730537 2.174932 3.265809 3.247451 3.293780 15 C 2.468276 1.535653 2.520308 2.859198 3.310088 16 H 3.445083 2.183925 3.296055 3.878898 4.249271 17 C 2.858705 2.520423 1.535506 2.468266 3.876659 18 H 3.878800 3.296662 2.183842 3.445127 4.926809 19 C 2.983576 2.546266 3.518269 3.460707 3.487416 20 O 3.653252 3.210276 4.658740 4.391945 3.845786 21 C 3.459648 3.518024 2.546452 2.983666 4.262409 22 O 4.390603 4.658451 3.210596 3.653040 5.138389 23 O 3.535661 3.522985 3.523369 3.536443 4.079988 6 7 8 9 10 6 H 0.000000 7 H 2.469540 0.000000 8 H 4.331648 4.814093 0.000000 9 C 3.286427 2.205337 3.494419 0.000000 10 H 4.232160 2.544540 4.192500 1.119284 0.000000 11 H 3.294233 2.517423 4.174052 1.119269 1.807025 12 C 3.848846 3.494410 2.205419 1.526194 2.184829 13 H 4.896810 4.193190 2.544280 2.184896 2.306962 14 H 4.110823 4.173314 2.517830 2.183053 2.928611 15 C 3.877212 3.501205 2.191741 2.903051 3.289626 16 H 4.926978 4.214549 2.527229 3.304971 3.382672 17 C 3.310048 2.191620 3.501283 2.462859 2.693105 18 H 4.249146 2.526811 4.215210 2.705672 2.449106 19 C 4.263765 4.363503 2.834871 4.275868 4.724717 20 O 5.140229 5.542840 3.073651 5.308934 5.795731 21 C 3.487593 2.835418 4.363034 3.846765 4.130075 22 O 3.845531 3.074510 5.542267 4.631011 4.838449 23 O 4.081114 4.060457 4.059653 4.672753 5.068299 11 12 13 14 15 11 H 0.000000 12 C 2.183078 0.000000 13 H 2.928160 1.119245 0.000000 14 H 2.301823 1.119253 1.806961 0.000000 15 C 3.928207 2.462972 2.693740 3.444868 0.000000 16 H 4.390130 2.705428 2.449453 3.719931 1.121290 17 C 3.444757 2.903656 3.291302 3.928358 1.548630 18 H 3.719806 3.306402 3.385512 4.391302 2.217648 19 C 5.228238 3.846669 4.130314 4.698128 1.511073 20 O 6.228046 4.630577 4.837938 5.349243 2.508040 21 C 4.698337 4.276217 4.726176 5.227953 2.412916 22 O 5.349630 5.309424 5.797522 6.227720 3.624010 23 O 5.568399 4.672800 5.069088 5.567985 2.399291 16 17 18 19 20 16 H 0.000000 17 C 2.217644 0.000000 18 H 2.363764 1.121348 0.000000 19 C 2.152090 2.412843 3.167178 0.000000 20 O 2.883832 3.623886 4.331074 1.219742 0.000000 21 C 3.167580 1.511118 2.151933 2.284972 3.403462 22 O 4.331616 2.508231 2.883946 3.403421 4.418264 23 O 3.123686 2.399304 3.123334 1.397898 2.219492 21 22 23 21 C 0.000000 22 O 1.219769 0.000000 23 O 1.397976 2.219495 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 0.993325 -0.671272 1.457832 2 6 0 1.073601 -1.289570 0.090659 3 6 0 1.073947 1.289636 0.089512 4 6 0 0.994113 0.672652 1.457284 5 1 0 0.946588 -1.314306 2.341269 6 1 0 0.947894 1.316458 2.340164 7 1 0 1.065100 2.407102 0.127612 8 1 0 1.064234 -2.406990 0.129830 9 6 0 2.353881 0.762618 -0.578236 10 1 0 2.416232 1.152117 -1.625709 11 1 0 3.241833 1.150935 -0.018313 12 6 0 2.353965 -0.763576 -0.577032 13 1 0 2.417172 -1.154844 -1.623753 14 1 0 3.241496 -1.150887 -0.015778 15 6 0 -0.102810 -0.774399 -0.751294 16 1 0 -0.026273 -1.182116 -1.793023 17 6 0 -0.102848 0.774231 -0.751494 18 1 0 -0.026944 1.181648 -1.793449 19 6 0 -1.453651 -1.142494 -0.182895 20 8 0 -2.001723 -2.209169 0.039801 21 6 0 -1.453612 1.142478 -0.182890 22 8 0 -2.001776 2.209095 0.040000 23 8 0 -2.204850 -0.000044 0.108009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075580 0.8809680 0.6589498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1191137118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 0.000130 -0.000002 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170568984 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013402 -0.000043632 0.000079465 2 6 0.000034651 -0.000085787 -0.000004707 3 6 -0.000109290 0.000056348 0.000137029 4 6 -0.000037457 -0.000046195 -0.000059624 5 1 0.000000984 0.000015373 -0.000001625 6 1 0.000007205 0.000002923 0.000008251 7 1 -0.000007024 -0.000006233 0.000005588 8 1 -0.000001311 0.000001780 0.000007022 9 6 -0.000021342 0.000094595 0.000066316 10 1 -0.000024997 0.000005852 0.000013877 11 1 -0.000010459 0.000020291 0.000005424 12 6 0.000073447 -0.000053014 0.000025266 13 1 0.000020019 -0.000008897 -0.000000699 14 1 0.000024053 -0.000017858 0.000013141 15 6 0.000038394 0.000066846 -0.000037157 16 1 0.000009694 0.000001238 -0.000011604 17 6 0.000089049 0.000100575 -0.000132712 18 1 -0.000001229 -0.000008197 0.000001471 19 6 0.000052447 -0.000067698 0.000055823 20 8 0.000079915 -0.000110266 -0.000081817 21 6 -0.000084519 0.000007123 0.000054938 22 8 -0.000045981 0.000067924 -0.000008426 23 8 -0.000072850 0.000006909 -0.000135239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137029 RMS 0.000054338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190327 RMS 0.000036759 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.49D-06 DEPred=-2.15D-06 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.2000D+00 3.2567D-02 Trust test= 6.93D-01 RLast= 1.09D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00251 0.00487 0.00673 0.01022 0.01269 Eigenvalues --- 0.01686 0.01998 0.02037 0.02739 0.03034 Eigenvalues --- 0.03371 0.03888 0.04536 0.04554 0.04658 Eigenvalues --- 0.04852 0.04947 0.04989 0.05064 0.05458 Eigenvalues --- 0.05598 0.06352 0.07592 0.07847 0.08090 Eigenvalues --- 0.08118 0.08270 0.08793 0.09516 0.10513 Eigenvalues --- 0.12266 0.15848 0.15998 0.16337 0.18663 Eigenvalues --- 0.21280 0.21982 0.23816 0.24900 0.25923 Eigenvalues --- 0.26091 0.26824 0.27242 0.28361 0.28995 Eigenvalues --- 0.29845 0.32432 0.36505 0.36965 0.37124 Eigenvalues --- 0.37207 0.37225 0.37230 0.37231 0.37241 Eigenvalues --- 0.37357 0.37489 0.38267 0.48384 0.51187 Eigenvalues --- 0.60204 0.80759 1.00649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.13220842D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76688 0.23231 0.00505 -0.00100 -0.00324 Iteration 1 RMS(Cart)= 0.00044866 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00005 0.00002 -0.00003 0.00000 2.83956 R2 2.53965 0.00004 -0.00001 0.00001 0.00000 2.53965 R3 2.06676 -0.00002 -0.00001 -0.00004 -0.00005 2.06671 R4 2.11299 0.00000 0.00000 -0.00004 -0.00004 2.11295 R5 2.90417 0.00007 0.00015 -0.00009 0.00006 2.90423 R6 2.90196 0.00013 0.00012 0.00013 0.00024 2.90221 R7 2.83953 0.00006 0.00008 0.00000 0.00009 2.83961 R8 2.11300 0.00000 -0.00001 -0.00002 -0.00003 2.11297 R9 2.90420 0.00007 0.00003 0.00007 0.00011 2.90431 R10 2.90169 0.00019 0.00014 0.00029 0.00043 2.90212 R11 2.06673 -0.00001 -0.00001 -0.00002 -0.00003 2.06669 R12 2.11514 -0.00001 0.00003 -0.00010 -0.00006 2.11508 R13 2.11511 0.00001 -0.00007 0.00009 0.00002 2.11513 R14 2.88409 0.00015 0.00013 0.00032 0.00045 2.88454 R15 2.11507 0.00001 -0.00004 0.00005 0.00002 2.11508 R16 2.11508 0.00002 -0.00001 0.00002 0.00001 2.11509 R17 2.11893 0.00001 -0.00002 0.00002 0.00000 2.11893 R18 2.92649 0.00009 0.00017 -0.00007 0.00010 2.92659 R19 2.85551 0.00011 0.00011 0.00010 0.00020 2.85572 R20 2.11904 -0.00001 0.00001 -0.00007 -0.00006 2.11898 R21 2.85560 0.00007 0.00004 0.00007 0.00011 2.85571 R22 2.30498 0.00016 0.00004 0.00010 0.00014 2.30512 R23 2.64164 0.00017 0.00022 0.00009 0.00031 2.64195 R24 2.30503 0.00007 0.00002 0.00003 0.00005 2.30508 R25 2.64179 0.00013 0.00026 -0.00004 0.00022 2.64201 A1 1.99443 0.00001 0.00005 0.00000 0.00005 1.99447 A2 2.08898 0.00000 -0.00002 0.00001 -0.00001 2.08897 A3 2.19976 -0.00001 -0.00003 0.00000 -0.00003 2.19973 A4 1.95939 0.00001 -0.00013 0.00012 -0.00002 1.95937 A5 1.87441 -0.00002 -0.00007 -0.00004 -0.00011 1.87430 A6 1.89640 0.00000 0.00010 0.00001 0.00011 1.89651 A7 1.94361 -0.00001 0.00011 -0.00017 -0.00006 1.94355 A8 1.92628 -0.00001 0.00004 0.00002 0.00006 1.92634 A9 1.86002 0.00003 -0.00004 0.00007 0.00003 1.86005 A10 1.95942 0.00001 -0.00003 0.00001 -0.00002 1.95941 A11 1.87438 -0.00001 -0.00004 0.00000 -0.00004 1.87434 A12 1.89654 -0.00002 -0.00009 0.00001 -0.00008 1.89646 A13 1.94347 -0.00001 -0.00010 0.00016 0.00006 1.94353 A14 1.92629 0.00000 0.00013 -0.00009 0.00004 1.92632 A15 1.86001 0.00002 0.00013 -0.00009 0.00004 1.86004 A16 1.99436 0.00001 0.00000 0.00007 0.00007 1.99443 A17 2.19977 -0.00001 -0.00005 0.00002 -0.00003 2.19974 A18 2.08905 -0.00001 0.00004 -0.00009 -0.00005 2.08900 A19 1.91100 0.00000 -0.00003 -0.00006 -0.00009 1.91091 A20 1.90116 0.00000 -0.00004 -0.00002 -0.00006 1.90110 A21 1.92051 -0.00002 0.00007 -0.00014 -0.00007 1.92044 A22 1.87889 -0.00001 0.00000 -0.00011 -0.00011 1.87878 A23 1.92701 0.00002 0.00002 0.00017 0.00019 1.92719 A24 1.92463 0.00001 -0.00003 0.00016 0.00013 1.92476 A25 1.92043 0.00000 -0.00008 0.00008 0.00000 1.92044 A26 1.91103 -0.00001 0.00001 -0.00012 -0.00011 1.91093 A27 1.90111 0.00000 0.00004 -0.00009 -0.00005 1.90106 A28 1.92714 0.00001 -0.00005 0.00015 0.00010 1.92724 A29 1.92462 0.00001 0.00005 0.00009 0.00015 1.92476 A30 1.87886 -0.00001 0.00003 -0.00013 -0.00010 1.87876 A31 1.91250 0.00001 -0.00008 0.00007 -0.00001 1.91249 A32 1.91300 -0.00001 0.00003 -0.00003 -0.00001 1.91299 A33 1.97891 0.00000 0.00003 0.00010 0.00014 1.97904 A34 1.94281 0.00000 -0.00012 0.00011 -0.00002 1.94280 A35 1.89854 -0.00001 0.00013 -0.00030 -0.00018 1.89837 A36 1.81690 0.00002 0.00002 0.00006 0.00007 1.81697 A37 1.91301 -0.00001 -0.00006 0.00007 0.00001 1.91302 A38 1.91250 0.00001 0.00015 -0.00016 -0.00001 1.91249 A39 1.97923 -0.00001 0.00009 -0.00020 -0.00011 1.97912 A40 1.94276 0.00000 -0.00005 0.00007 0.00003 1.94279 A41 1.81694 0.00002 0.00003 -0.00001 0.00002 1.81696 A42 1.89822 -0.00001 -0.00018 0.00024 0.00006 1.89828 A43 2.32320 0.00000 -0.00006 0.00003 -0.00003 2.32316 A44 1.93862 -0.00003 -0.00002 -0.00009 -0.00011 1.93851 A45 2.02111 0.00003 0.00007 0.00007 0.00014 2.02124 A46 2.32343 -0.00004 -0.00004 -0.00013 -0.00017 2.32326 A47 1.93852 0.00000 -0.00001 0.00001 -0.00001 1.93851 A48 2.02098 0.00004 0.00003 0.00013 0.00017 2.02115 A49 1.91330 0.00000 -0.00004 0.00005 0.00001 1.91331 D1 -3.13539 0.00000 0.00027 0.00020 0.00048 -3.13491 D2 1.00571 0.00002 0.00027 0.00038 0.00065 1.00635 D3 -0.99989 0.00000 0.00030 0.00031 0.00062 -0.99927 D4 0.01221 -0.00001 0.00033 -0.00043 -0.00010 0.01211 D5 -2.12987 0.00001 0.00033 -0.00026 0.00007 -2.12981 D6 2.14772 -0.00001 0.00036 -0.00033 0.00004 2.14775 D7 0.00085 -0.00003 -0.00035 -0.00061 -0.00096 -0.00011 D8 -3.13540 -0.00001 -0.00020 0.00011 -0.00009 -3.13549 D9 3.13599 -0.00001 -0.00042 0.00008 -0.00034 3.13565 D10 -0.00027 0.00001 -0.00026 0.00079 0.00053 0.00026 D11 -0.96136 0.00000 0.00008 0.00027 0.00035 -0.96101 D12 -3.08248 -0.00001 0.00019 0.00010 0.00029 -3.08219 D13 1.15032 0.00001 0.00012 0.00038 0.00050 1.15082 D14 -3.11317 0.00001 0.00023 0.00026 0.00049 -3.11268 D15 1.04889 0.00000 0.00033 0.00010 0.00043 1.04932 D16 -1.00149 0.00001 0.00027 0.00037 0.00064 -1.00085 D17 1.06834 0.00001 0.00014 0.00030 0.00044 1.06878 D18 -1.05278 0.00000 0.00025 0.00013 0.00038 -1.05240 D19 -3.10316 0.00001 0.00018 0.00041 0.00059 -3.10258 D20 3.08741 -0.00001 -0.00038 0.00061 0.00023 3.08764 D21 0.95064 0.00000 -0.00020 0.00045 0.00026 0.95090 D22 -1.07107 -0.00002 -0.00025 0.00034 0.00009 -1.07098 D23 -1.04032 0.00000 -0.00046 0.00078 0.00032 -1.04000 D24 3.10609 0.00001 -0.00027 0.00062 0.00035 3.10644 D25 1.08439 -0.00001 -0.00033 0.00051 0.00018 1.08456 D26 1.07246 0.00000 -0.00033 0.00062 0.00029 1.07275 D27 -1.06431 0.00001 -0.00014 0.00046 0.00032 -1.06399 D28 -3.08602 -0.00001 -0.00020 0.00035 0.00015 -3.08586 D29 3.13459 0.00001 0.00039 0.00010 0.00049 3.13507 D30 -0.01197 0.00000 0.00024 -0.00056 -0.00032 -0.01230 D31 -1.00668 0.00000 0.00022 0.00031 0.00052 -1.00616 D32 2.12994 -0.00001 0.00007 -0.00036 -0.00028 2.12966 D33 0.99896 0.00002 0.00030 0.00021 0.00051 0.99946 D34 -2.14760 0.00000 0.00016 -0.00046 -0.00030 -2.14791 D35 3.08156 0.00000 0.00014 0.00035 0.00049 3.08204 D36 -1.15121 -0.00001 0.00011 0.00017 0.00028 -1.15093 D37 0.96057 -0.00001 0.00009 0.00026 0.00035 0.96092 D38 -1.04989 0.00001 0.00002 0.00046 0.00048 -1.04941 D39 1.00054 -0.00001 -0.00001 0.00028 0.00026 1.00080 D40 3.11231 0.00000 -0.00003 0.00037 0.00034 3.11265 D41 1.05171 0.00002 0.00020 0.00038 0.00058 1.05229 D42 3.10213 0.00000 0.00017 0.00020 0.00037 3.10250 D43 -1.06928 0.00001 0.00015 0.00029 0.00044 -1.06883 D44 -0.95142 0.00001 -0.00015 0.00057 0.00042 -0.95099 D45 -3.08813 0.00001 -0.00015 0.00054 0.00039 -3.08774 D46 1.07054 0.00002 -0.00009 0.00048 0.00039 1.07094 D47 -3.10701 0.00001 -0.00014 0.00061 0.00048 -3.10653 D48 1.03947 0.00001 -0.00014 0.00058 0.00044 1.03991 D49 -1.08505 0.00002 -0.00008 0.00053 0.00044 -1.08461 D50 1.06356 0.00001 -0.00017 0.00052 0.00036 1.06392 D51 -1.07315 0.00000 -0.00017 0.00049 0.00032 -1.07283 D52 3.08552 0.00002 -0.00011 0.00044 0.00033 3.08585 D53 0.00070 0.00000 -0.00019 -0.00048 -0.00066 0.00004 D54 2.11220 0.00000 -0.00026 -0.00047 -0.00073 2.11146 D55 -2.09682 0.00000 -0.00022 -0.00048 -0.00070 -2.09751 D56 -2.11071 0.00000 -0.00021 -0.00042 -0.00063 -2.11135 D57 0.00078 0.00000 -0.00028 -0.00042 -0.00070 0.00008 D58 2.07495 0.00000 -0.00024 -0.00042 -0.00067 2.07429 D59 2.09833 0.00000 -0.00021 -0.00049 -0.00070 2.09763 D60 -2.07336 0.00000 -0.00028 -0.00049 -0.00077 -2.07413 D61 0.00081 0.00000 -0.00024 -0.00049 -0.00073 0.00008 D62 0.00062 0.00000 0.00016 -0.00074 -0.00058 0.00004 D63 2.11921 0.00000 0.00028 -0.00085 -0.00057 2.11864 D64 -2.12198 0.00000 0.00006 -0.00053 -0.00047 -2.12245 D65 -2.11800 -0.00001 0.00032 -0.00088 -0.00056 -2.11856 D66 0.00059 0.00000 0.00044 -0.00099 -0.00055 0.00005 D67 2.04259 0.00000 0.00022 -0.00067 -0.00045 2.04214 D68 2.12281 0.00000 0.00022 -0.00060 -0.00039 2.12243 D69 -2.04178 0.00000 0.00034 -0.00071 -0.00038 -2.04216 D70 0.00021 0.00001 0.00012 -0.00040 -0.00027 -0.00006 D71 -1.07212 -0.00001 -0.00042 0.00051 0.00009 -1.07203 D72 2.09546 0.00001 0.00032 0.00021 0.00053 2.09600 D73 1.06037 -0.00001 -0.00040 0.00045 0.00004 1.06041 D74 -2.05524 0.00000 0.00034 0.00015 0.00049 -2.05475 D75 3.13326 -0.00001 -0.00048 0.00046 -0.00002 3.13325 D76 0.01766 0.00001 0.00027 0.00016 0.00043 0.01809 D77 1.07159 0.00001 0.00048 0.00006 0.00054 1.07213 D78 -2.09604 -0.00001 -0.00048 0.00056 0.00008 -2.09595 D79 -3.13359 0.00001 0.00048 0.00003 0.00051 -3.13308 D80 -0.01803 -0.00002 -0.00048 0.00053 0.00005 -0.01798 D81 -1.06089 0.00002 0.00036 0.00023 0.00058 -1.06030 D82 2.05467 -0.00001 -0.00060 0.00073 0.00013 2.05480 D83 -0.02997 -0.00002 -0.00058 0.00017 -0.00041 -0.03038 D84 3.13270 0.00000 0.00002 -0.00007 -0.00005 3.13265 D85 0.03012 0.00002 0.00067 -0.00045 0.00022 0.03033 D86 -3.13258 0.00000 -0.00011 -0.00005 -0.00015 -3.13274 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002289 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-2.865740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664385 -0.122945 0.115373 2 6 0 -1.306036 0.418448 -0.230565 3 6 0 -3.114156 2.226954 0.105916 4 6 0 -3.606501 0.819310 0.290619 5 1 0 -2.809588 -1.202967 0.207839 6 1 0 -4.653684 0.641487 0.551099 7 1 0 -3.925476 2.982238 0.252648 8 1 0 -0.550789 -0.393232 -0.375394 9 6 0 -1.961019 2.444256 1.098436 10 1 0 -1.525816 3.464345 0.947638 11 1 0 -2.365920 2.398831 2.140920 12 6 0 -0.891032 1.373988 0.899317 13 1 0 0.091681 1.846425 0.646716 14 1 0 -0.752091 0.784469 1.840540 15 6 0 -1.425943 1.270320 -1.502791 16 1 0 -0.431171 1.728394 -1.743392 17 6 0 -2.511582 2.356129 -1.300745 18 1 0 -2.088219 3.385729 -1.435053 19 6 0 -1.905154 0.489562 -2.704640 20 8 0 -1.451107 -0.464686 -3.313906 21 6 0 -3.507057 2.091818 -2.406558 22 8 0 -4.548611 2.633518 -2.737665 23 8 0 -3.099349 1.018094 -3.203770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502629 0.000000 3 C 2.392573 2.579382 0.000000 4 C 1.343926 2.392585 1.502658 0.000000 5 H 1.093655 2.254297 3.444925 2.175208 0.000000 6 H 2.175206 3.444923 2.254338 1.093647 2.630690 7 H 3.354304 3.697023 1.118135 2.186652 4.331646 8 H 2.186595 1.118123 3.697010 3.354282 2.469414 9 C 2.837544 2.509809 1.536893 2.449617 3.849086 10 H 3.854562 3.273217 2.182304 3.428867 4.896853 11 H 3.248272 3.266375 2.175003 2.730849 4.111763 12 C 2.449522 1.536853 2.509844 2.837596 3.286289 13 H 3.428796 2.182281 3.273325 3.854649 4.231875 14 H 2.730654 2.174926 3.266348 3.248249 3.293768 15 C 2.468478 1.535781 2.520546 2.859119 3.310268 16 H 3.445245 2.184032 3.296500 3.878964 4.249359 17 C 2.859117 2.520563 1.535734 2.468421 3.877087 18 H 3.878992 3.296568 2.184008 3.445233 4.927027 19 C 2.983969 2.546576 3.518443 3.460476 3.487863 20 O 3.653599 3.210602 4.658953 4.391693 3.846194 21 C 3.460550 3.518467 2.546598 2.983946 4.263466 22 O 4.391835 4.659010 3.210749 3.653686 5.139923 23 O 3.536647 3.523563 3.523576 3.536591 4.081194 6 7 8 9 10 6 H 0.000000 7 H 2.469509 0.000000 8 H 4.331603 4.814224 0.000000 9 C 3.286335 2.205419 3.494604 0.000000 10 H 4.231941 2.544366 4.193088 1.119251 0.000000 11 H 3.293881 2.517568 4.173985 1.119277 1.806935 12 C 3.849073 3.494639 2.205384 1.526432 2.185150 13 H 4.896888 4.193198 2.544315 2.185184 2.307492 14 H 4.111634 4.173962 2.517512 2.183372 2.928764 15 C 3.877139 3.501413 2.191878 2.903586 3.290641 16 H 4.927035 4.215029 2.527257 3.305886 3.384289 17 C 3.310276 2.191835 3.501425 2.463119 2.693529 18 H 4.249385 2.527182 4.215106 2.705756 2.449427 19 C 4.263488 4.363564 2.835317 4.276369 4.725713 20 O 5.139881 5.542932 3.074172 5.309492 5.796863 21 C 3.487972 2.835367 4.363557 3.847003 4.130348 22 O 3.846451 3.074390 5.542935 4.631104 4.838286 23 O 4.081278 4.060441 4.060383 4.673190 5.068958 11 12 13 14 15 11 H 0.000000 12 C 2.183386 0.000000 13 H 2.928754 1.119253 0.000000 14 H 2.302354 1.119257 1.806908 0.000000 15 C 3.928578 2.463128 2.693597 3.444995 0.000000 16 H 4.390970 2.705733 2.449474 3.720021 1.121291 17 C 3.445011 2.903629 3.290803 3.928562 1.548682 18 H 3.720036 3.306001 3.384552 4.391048 2.217691 19 C 5.228486 3.846968 4.130378 4.698424 1.511181 20 O 6.228301 4.630945 4.838177 5.349516 2.508190 21 C 4.698511 4.276410 4.725846 5.228465 2.413025 22 O 5.349748 5.309608 5.797057 6.228363 3.624124 23 O 5.568668 4.673184 5.069028 5.568596 2.399424 16 17 18 19 20 16 H 0.000000 17 C 2.217679 0.000000 18 H 2.363820 1.121316 0.000000 19 C 2.152053 2.413037 3.167515 0.000000 20 O 2.883814 3.624144 4.331478 1.219817 0.000000 21 C 3.167482 1.511176 2.152006 2.285206 3.403810 22 O 4.331414 2.508220 2.883773 3.403748 4.418761 23 O 3.123524 2.399440 3.123530 1.398062 2.219790 21 22 23 21 C 0.000000 22 O 1.219797 0.000000 23 O 1.398090 2.219732 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 0.994152 -0.671948 1.457523 2 6 0 1.073916 -1.289648 0.090052 3 6 0 1.073832 1.289734 0.090094 4 6 0 0.994030 0.671978 1.457569 5 1 0 0.947903 -1.315362 2.340677 6 1 0 0.947895 1.315328 2.340766 7 1 0 1.064715 2.407161 0.128815 8 1 0 1.064836 -2.407063 0.128772 9 6 0 2.353978 0.763283 -0.577825 10 1 0 2.416531 1.153782 -1.624878 11 1 0 3.241761 1.151277 -0.017394 12 6 0 2.354023 -0.763149 -0.577813 13 1 0 2.416682 -1.153709 -1.624840 14 1 0 3.241766 -1.151077 -0.017312 15 6 0 -0.102957 -0.774299 -0.751381 16 1 0 -0.026837 -1.181818 -1.793220 17 6 0 -0.102999 0.774383 -0.751308 18 1 0 -0.026946 1.182002 -1.793140 19 6 0 -1.453739 -1.142632 -0.182708 20 8 0 -2.001692 -2.209476 0.039880 21 6 0 -1.453834 1.142574 -0.182684 22 8 0 -2.002011 2.209286 0.039878 23 8 0 -2.205137 -0.000081 0.108072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073656 0.8808437 0.6588339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0973979289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000037 -0.000037 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170826910 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028954 -0.000009985 -0.000023871 2 6 0.000001379 -0.000003771 -0.000016797 3 6 -0.000016127 -0.000006634 0.000011608 4 6 0.000013130 0.000000921 0.000013194 5 1 0.000000367 -0.000003305 0.000006303 6 1 -0.000007882 0.000000459 -0.000002830 7 1 0.000001468 -0.000001988 -0.000001612 8 1 0.000005663 -0.000001809 -0.000006795 9 6 0.000029191 -0.000027334 -0.000003209 10 1 0.000006423 0.000001015 0.000004754 11 1 0.000007731 -0.000001414 -0.000004020 12 6 -0.000018889 0.000045685 0.000014518 13 1 -0.000001092 0.000009741 0.000005389 14 1 0.000000668 0.000003456 0.000013458 15 6 -0.000026810 0.000005612 0.000001824 16 1 0.000006798 -0.000000007 -0.000002342 17 6 0.000026657 -0.000002084 -0.000036954 18 1 -0.000001559 -0.000003562 0.000002163 19 6 0.000012476 -0.000040451 0.000005679 20 8 -0.000031405 0.000054773 0.000016425 21 6 -0.000013049 -0.000021283 0.000010075 22 8 0.000023622 -0.000008924 0.000000380 23 8 0.000010193 0.000010886 -0.000007341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054773 RMS 0.000016220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062742 RMS 0.000009063 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.58D-07 DEPred=-2.87D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 4.28D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00247 0.00492 0.00676 0.01020 0.01265 Eigenvalues --- 0.01663 0.02027 0.02120 0.02748 0.03056 Eigenvalues --- 0.03372 0.03885 0.04537 0.04557 0.04645 Eigenvalues --- 0.04850 0.04931 0.04999 0.05048 0.05427 Eigenvalues --- 0.05588 0.06371 0.07583 0.07861 0.08104 Eigenvalues --- 0.08183 0.08325 0.08872 0.09573 0.10523 Eigenvalues --- 0.12265 0.15828 0.15997 0.16347 0.18628 Eigenvalues --- 0.21259 0.22121 0.23626 0.24789 0.25883 Eigenvalues --- 0.26153 0.26629 0.27811 0.28690 0.28937 Eigenvalues --- 0.31327 0.33513 0.36572 0.36982 0.37056 Eigenvalues --- 0.37181 0.37222 0.37225 0.37230 0.37243 Eigenvalues --- 0.37400 0.37660 0.38241 0.47560 0.51406 Eigenvalues --- 0.59499 0.81625 1.05608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.06294557D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79361 0.15000 0.05214 0.00419 0.00005 Iteration 1 RMS(Cart)= 0.00006184 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00002 0.00001 0.00002 0.00003 2.83959 R2 2.53965 -0.00001 0.00000 -0.00001 -0.00001 2.53964 R3 2.06671 0.00000 0.00001 0.00000 0.00001 2.06671 R4 2.11295 0.00001 0.00001 0.00001 0.00001 2.11296 R5 2.90423 0.00004 0.00003 0.00007 0.00010 2.90434 R6 2.90221 -0.00001 -0.00002 0.00001 -0.00002 2.90219 R7 2.83961 0.00000 0.00001 -0.00002 -0.00001 2.83960 R8 2.11297 0.00000 0.00000 -0.00001 0.00000 2.11296 R9 2.90431 0.00001 -0.00001 0.00002 0.00001 2.90432 R10 2.90212 0.00002 -0.00005 0.00012 0.00007 2.90218 R11 2.06669 0.00001 0.00000 0.00001 0.00001 2.06671 R12 2.11508 0.00000 0.00002 -0.00002 0.00001 2.11508 R13 2.11513 -0.00001 -0.00002 0.00001 -0.00001 2.11512 R14 2.88454 -0.00005 -0.00005 -0.00008 -0.00013 2.88441 R15 2.11508 0.00000 -0.00001 0.00002 0.00001 2.11509 R16 2.11509 0.00001 0.00000 0.00003 0.00003 2.11512 R17 2.11893 0.00001 -0.00001 0.00003 0.00002 2.11896 R18 2.92659 -0.00003 0.00001 -0.00007 -0.00005 2.92653 R19 2.85572 -0.00001 -0.00002 0.00001 -0.00002 2.85570 R20 2.11898 0.00000 0.00001 -0.00002 -0.00001 2.11897 R21 2.85571 -0.00001 -0.00002 0.00000 -0.00002 2.85569 R22 2.30512 -0.00006 -0.00002 -0.00003 -0.00005 2.30507 R23 2.64195 -0.00002 -0.00002 0.00002 -0.00001 2.64195 R24 2.30508 -0.00002 -0.00001 -0.00001 -0.00002 2.30507 R25 2.64201 -0.00002 0.00001 -0.00003 -0.00002 2.64199 A1 1.99447 -0.00001 0.00000 -0.00003 -0.00003 1.99445 A2 2.08897 0.00000 0.00000 0.00001 0.00001 2.08897 A3 2.19973 0.00000 0.00000 0.00002 0.00002 2.19975 A4 1.95937 0.00000 -0.00003 0.00006 0.00003 1.95941 A5 1.87430 0.00000 0.00000 0.00006 0.00006 1.87436 A6 1.89651 0.00000 0.00001 -0.00006 -0.00005 1.89646 A7 1.94355 0.00000 0.00004 -0.00002 0.00002 1.94357 A8 1.92634 0.00000 0.00000 -0.00004 -0.00004 1.92630 A9 1.86005 0.00000 -0.00001 0.00000 -0.00002 1.86003 A10 1.95941 0.00000 -0.00001 0.00000 0.00000 1.95940 A11 1.87434 0.00001 0.00001 0.00000 0.00000 1.87435 A12 1.89646 0.00000 -0.00001 0.00001 0.00000 1.89646 A13 1.94353 0.00000 -0.00004 0.00004 0.00000 1.94354 A14 1.92632 0.00000 0.00003 -0.00003 0.00000 1.92632 A15 1.86004 0.00000 0.00002 -0.00002 0.00000 1.86004 A16 1.99443 0.00000 -0.00001 0.00003 0.00001 1.99444 A17 2.19974 0.00000 -0.00001 0.00002 0.00001 2.19975 A18 2.08900 0.00000 0.00002 -0.00005 -0.00002 2.08898 A19 1.91091 0.00000 0.00000 0.00005 0.00005 1.91097 A20 1.90110 0.00000 0.00001 -0.00001 0.00001 1.90110 A21 1.92044 0.00001 0.00003 -0.00002 0.00001 1.92045 A22 1.87878 0.00000 0.00002 -0.00005 -0.00003 1.87875 A23 1.92719 -0.00001 -0.00004 0.00002 -0.00001 1.92718 A24 1.92476 0.00000 -0.00003 0.00000 -0.00003 1.92473 A25 1.92044 0.00000 -0.00002 0.00004 0.00001 1.92045 A26 1.91093 0.00001 0.00003 0.00001 0.00004 1.91096 A27 1.90106 0.00001 0.00001 0.00006 0.00007 1.90113 A28 1.92724 -0.00001 -0.00003 -0.00003 -0.00006 1.92717 A29 1.92476 0.00000 -0.00001 -0.00002 -0.00004 1.92473 A30 1.87876 0.00000 0.00003 -0.00005 -0.00002 1.87874 A31 1.91249 0.00000 -0.00001 -0.00001 -0.00002 1.91247 A32 1.91299 0.00000 0.00001 -0.00001 0.00001 1.91300 A33 1.97904 0.00000 -0.00003 0.00007 0.00004 1.97908 A34 1.94280 0.00000 -0.00003 0.00005 0.00002 1.94282 A35 1.89837 0.00000 0.00007 -0.00011 -0.00003 1.89833 A36 1.81697 0.00000 -0.00001 0.00001 0.00000 1.81697 A37 1.91302 0.00000 -0.00002 0.00001 -0.00001 1.91301 A38 1.91249 0.00000 0.00005 -0.00005 0.00000 1.91249 A39 1.97912 0.00000 0.00005 -0.00008 -0.00003 1.97909 A40 1.94279 0.00000 -0.00002 0.00004 0.00002 1.94281 A41 1.81696 0.00000 0.00000 0.00001 0.00001 1.81697 A42 1.89828 0.00000 -0.00006 0.00008 0.00002 1.89830 A43 2.32316 0.00001 -0.00001 0.00007 0.00006 2.32323 A44 1.93851 0.00001 0.00002 -0.00002 0.00000 1.93852 A45 2.02124 -0.00002 -0.00001 -0.00006 -0.00007 2.02117 A46 2.32326 0.00000 0.00003 -0.00002 0.00001 2.32327 A47 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A48 2.02115 -0.00001 -0.00003 0.00001 -0.00002 2.02113 A49 1.91331 -0.00001 -0.00001 -0.00001 -0.00002 1.91329 D1 -3.13491 0.00000 -0.00002 -0.00005 -0.00007 -3.13499 D2 1.00635 -0.00001 -0.00006 -0.00010 -0.00015 1.00620 D3 -0.99927 -0.00001 -0.00004 -0.00010 -0.00014 -0.99941 D4 0.01211 0.00000 0.00010 0.00005 0.00015 0.01226 D5 -2.12981 0.00000 0.00007 0.00000 0.00007 -2.12974 D6 2.14775 0.00000 0.00008 0.00000 0.00008 2.14784 D7 -0.00011 0.00000 0.00010 0.00003 0.00014 0.00003 D8 -3.13549 0.00000 -0.00004 0.00003 0.00000 -3.13550 D9 3.13565 0.00000 -0.00003 -0.00007 -0.00010 3.13555 D10 0.00026 -0.00001 -0.00017 -0.00007 -0.00024 0.00002 D11 -0.96101 0.00000 -0.00007 0.00015 0.00008 -0.96093 D12 -3.08219 0.00001 -0.00003 0.00016 0.00012 -3.08207 D13 1.15082 0.00000 -0.00009 0.00018 0.00009 1.15091 D14 -3.11268 0.00000 -0.00006 0.00004 -0.00001 -3.11269 D15 1.04932 0.00000 -0.00002 0.00006 0.00003 1.04936 D16 -1.00085 -0.00001 -0.00008 0.00008 0.00000 -1.00085 D17 1.06878 0.00000 -0.00007 0.00011 0.00004 1.06882 D18 -1.05240 0.00001 -0.00003 0.00012 0.00009 -1.05232 D19 -3.10258 0.00000 -0.00009 0.00014 0.00005 -3.10253 D20 3.08764 0.00000 -0.00015 0.00023 0.00008 3.08771 D21 0.95090 0.00000 -0.00011 0.00018 0.00007 0.95096 D22 -1.07098 0.00000 -0.00009 0.00013 0.00004 -1.07094 D23 -1.04000 0.00000 -0.00019 0.00024 0.00005 -1.03995 D24 3.10644 0.00000 -0.00015 0.00020 0.00005 3.10649 D25 1.08456 0.00000 -0.00013 0.00015 0.00002 1.08458 D26 1.07275 0.00000 -0.00015 0.00019 0.00004 1.07280 D27 -1.06399 0.00000 -0.00011 0.00014 0.00003 -1.06396 D28 -3.08586 0.00000 -0.00009 0.00009 0.00001 -3.08586 D29 3.13507 0.00000 0.00000 -0.00010 -0.00010 3.13498 D30 -0.01230 0.00000 0.00013 -0.00010 0.00003 -0.01226 D31 -1.00616 0.00000 -0.00005 -0.00004 -0.00009 -1.00625 D32 2.12966 0.00000 0.00008 -0.00005 0.00004 2.12969 D33 0.99946 0.00000 -0.00003 -0.00007 -0.00009 0.99937 D34 -2.14791 0.00000 0.00010 -0.00007 0.00004 -2.14787 D35 3.08204 0.00000 -0.00009 0.00015 0.00006 3.08211 D36 -1.15093 0.00000 -0.00006 0.00012 0.00007 -1.15087 D37 0.96092 0.00000 -0.00006 0.00010 0.00004 0.96096 D38 -1.04941 0.00000 -0.00012 0.00018 0.00006 -1.04935 D39 1.00080 0.00000 -0.00008 0.00015 0.00007 1.00087 D40 3.11265 0.00000 -0.00009 0.00013 0.00004 3.11269 D41 1.05229 0.00000 -0.00009 0.00015 0.00006 1.05235 D42 3.10250 0.00000 -0.00006 0.00013 0.00007 3.10257 D43 -1.06883 0.00000 -0.00007 0.00011 0.00004 -1.06879 D44 -0.95099 0.00000 -0.00013 0.00015 0.00002 -0.95098 D45 -3.08774 0.00000 -0.00013 0.00012 0.00000 -3.08774 D46 1.07094 -0.00001 -0.00011 0.00011 0.00000 1.07094 D47 -3.10653 0.00000 -0.00014 0.00016 0.00002 -3.10651 D48 1.03991 0.00000 -0.00013 0.00013 0.00000 1.03991 D49 -1.08461 0.00000 -0.00012 0.00012 0.00001 -1.08460 D50 1.06392 0.00000 -0.00012 0.00014 0.00002 1.06394 D51 -1.07283 0.00000 -0.00011 0.00011 0.00000 -1.07282 D52 3.08585 0.00000 -0.00010 0.00010 0.00000 3.08585 D53 0.00004 0.00000 0.00011 -0.00016 -0.00005 -0.00001 D54 2.11146 0.00000 0.00011 -0.00015 -0.00004 2.11143 D55 -2.09751 0.00000 0.00012 -0.00025 -0.00013 -2.09764 D56 -2.11135 0.00000 0.00011 -0.00023 -0.00011 -2.11146 D57 0.00008 0.00000 0.00011 -0.00022 -0.00010 -0.00002 D58 2.07429 -0.00001 0.00012 -0.00031 -0.00019 2.07410 D59 2.09763 0.00000 0.00013 -0.00018 -0.00006 2.09757 D60 -2.07413 0.00001 0.00013 -0.00017 -0.00004 -2.07417 D61 0.00008 0.00000 0.00013 -0.00027 -0.00013 -0.00005 D62 0.00004 0.00000 0.00017 -0.00019 -0.00002 0.00001 D63 2.11864 0.00000 0.00020 -0.00022 -0.00002 2.11862 D64 -2.12245 0.00000 0.00012 -0.00011 0.00001 -2.12244 D65 -2.11856 0.00000 0.00020 -0.00021 -0.00001 -2.11856 D66 0.00005 0.00000 0.00023 -0.00024 0.00000 0.00004 D67 2.04214 0.00000 0.00015 -0.00012 0.00003 2.04217 D68 2.12243 0.00000 0.00014 -0.00011 0.00002 2.12245 D69 -2.04216 0.00000 0.00017 -0.00014 0.00003 -2.04213 D70 -0.00006 0.00000 0.00009 -0.00003 0.00006 0.00000 D71 -1.07203 0.00000 -0.00015 0.00001 -0.00014 -1.07218 D72 2.09600 0.00000 -0.00004 0.00017 0.00013 2.09612 D73 1.06041 0.00000 -0.00014 -0.00003 -0.00017 1.06024 D74 -2.05475 0.00000 -0.00002 0.00012 0.00010 -2.05465 D75 3.13325 -0.00001 -0.00015 -0.00002 -0.00017 3.13308 D76 0.01809 0.00000 -0.00003 0.00013 0.00010 0.01819 D77 1.07213 0.00000 -0.00001 0.00004 0.00004 1.07217 D78 -2.09595 0.00000 -0.00013 -0.00006 -0.00019 -2.09614 D79 -3.13308 0.00000 0.00000 0.00002 0.00002 -3.13307 D80 -0.01798 -0.00001 -0.00012 -0.00009 -0.00021 -0.01819 D81 -1.06030 0.00000 -0.00005 0.00010 0.00005 -1.06025 D82 2.05480 0.00000 -0.00018 0.00000 -0.00017 2.05462 D83 -0.03038 0.00000 -0.00005 -0.00019 -0.00024 -0.03062 D84 3.13265 0.00000 0.00005 -0.00007 -0.00002 3.13263 D85 0.03033 0.00001 0.00011 0.00017 0.00028 0.03062 D86 -3.13274 0.00000 0.00001 0.00009 0.00010 -3.13264 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.274441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1181 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5027 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5369 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5357 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5264 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1213 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5487 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5112 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(17,21) 1.5112 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2198 -DE/DX = -0.0001 ! ! R23 R(19,23) 1.3981 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2198 -DE/DX = 0.0 ! ! R25 R(21,23) 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2749 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6889 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0353 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.2639 -DE/DX = 0.0 ! ! A5 A(1,2,12) 107.3894 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.662 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.357 -DE/DX = 0.0 ! ! A8 A(8,2,15) 110.3711 -DE/DX = 0.0 ! ! A9 A(12,2,15) 106.5729 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.2657 -DE/DX = 0.0 ! ! A11 A(4,3,9) 107.392 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.6593 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.3563 -DE/DX = 0.0 ! ! A14 A(7,3,17) 110.3703 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.5727 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2722 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0359 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6909 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.4873 -DE/DX = 0.0 ! ! A20 A(3,9,11) 108.9247 -DE/DX = 0.0 ! ! A21 A(3,9,12) 110.0331 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6461 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.42 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2807 -DE/DX = 0.0 ! ! A25 A(2,12,9) 110.033 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.4881 -DE/DX = 0.0 ! ! A27 A(2,12,14) 108.9226 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4226 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.2808 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6449 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.5778 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.6063 -DE/DX = 0.0 ! ! A33 A(2,15,19) 113.3909 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.3142 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.7684 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.1048 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.6077 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.5777 -DE/DX = 0.0 ! ! A39 A(3,17,21) 113.3954 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.3136 -DE/DX = 0.0 ! ! A41 A(15,17,21) 104.1043 -DE/DX = 0.0 ! ! A42 A(18,17,21) 108.7637 -DE/DX = 0.0 ! ! A43 A(15,19,20) 133.1075 -DE/DX = 0.0 ! ! A44 A(15,19,23) 111.0686 -DE/DX = 0.0 ! ! A45 A(20,19,23) 115.8087 -DE/DX = 0.0 ! ! A46 A(17,21,22) 133.1131 -DE/DX = 0.0 ! ! A47 A(17,21,23) 111.0685 -DE/DX = 0.0 ! ! A48 A(22,21,23) 115.8033 -DE/DX = 0.0 ! ! A49 A(19,23,21) 109.6246 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.6174 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6598 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -57.2541 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.694 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.0288 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 123.0572 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0062 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.6506 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.6593 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0149 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -55.0616 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.5966 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 65.9372 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -178.3433 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 60.1218 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.3444 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 61.2367 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -60.2983 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -177.7645 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 176.9087 -DE/DX = 0.0 ! ! D21 D(1,2,15,17) 54.4823 -DE/DX = 0.0 ! ! D22 D(1,2,15,19) -61.3626 -DE/DX = 0.0 ! ! D23 D(8,2,15,16) -59.5877 -DE/DX = 0.0 ! ! D24 D(8,2,15,17) 177.9859 -DE/DX = 0.0 ! ! D25 D(8,2,15,19) 62.1409 -DE/DX = 0.0 ! ! D26 D(12,2,15,16) 61.4643 -DE/DX = 0.0 ! ! D27 D(12,2,15,17) -60.962 -DE/DX = 0.0 ! ! D28 D(12,2,15,19) -176.807 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.6265 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -0.7045 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6486 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.0203 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.265 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -123.066 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.5881 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -65.9435 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 55.0567 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -60.1268 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.3416 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 178.3418 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 60.2917 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 177.7601 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.2397 -DE/DX = 0.0 ! ! D44 D(4,3,17,15) -54.4878 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) -176.9143 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 61.3601 -DE/DX = 0.0 ! ! D47 D(7,3,17,15) -177.9913 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) 59.5822 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) -62.1434 -DE/DX = 0.0 ! ! D50 D(9,3,17,15) 60.958 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) -61.4684 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) 176.806 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0021 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 120.978 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.1786 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -120.9713 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0046 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.848 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.1854 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.8387 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0047 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) 0.0022 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) 121.3892 -DE/DX = 0.0 ! ! D64 D(2,15,17,21) -121.6073 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -121.3843 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0026 -DE/DX = 0.0 ! ! D67 D(16,15,17,21) 117.0061 -DE/DX = 0.0 ! ! D68 D(19,15,17,3) 121.606 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -117.007 -DE/DX = 0.0 ! ! D70 D(19,15,17,21) -0.0035 -DE/DX = 0.0 ! ! D71 D(2,15,19,20) -61.4229 -DE/DX = 0.0 ! ! D72 D(2,15,19,23) 120.0917 -DE/DX = 0.0 ! ! D73 D(16,15,19,20) 60.7571 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -117.7283 -DE/DX = 0.0 ! ! D75 D(17,15,19,20) 179.5218 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 1.0364 -DE/DX = 0.0 ! ! D77 D(3,17,21,22) 61.4285 -DE/DX = 0.0 ! ! D78 D(3,17,21,23) -120.0893 -DE/DX = 0.0 ! ! D79 D(15,17,21,22) -179.5124 -DE/DX = 0.0 ! ! D80 D(15,17,21,23) -1.0302 -DE/DX = 0.0 ! ! D81 D(18,17,21,22) -60.7509 -DE/DX = 0.0 ! ! D82 D(18,17,21,23) 117.7313 -DE/DX = 0.0 ! ! D83 D(15,19,23,21) -1.7405 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) 179.4878 -DE/DX = 0.0 ! ! D85 D(17,21,23,19) 1.738 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) -179.4927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664385 -0.122945 0.115373 2 6 0 -1.306036 0.418448 -0.230565 3 6 0 -3.114156 2.226954 0.105916 4 6 0 -3.606501 0.819310 0.290619 5 1 0 -2.809588 -1.202967 0.207839 6 1 0 -4.653684 0.641487 0.551099 7 1 0 -3.925476 2.982238 0.252648 8 1 0 -0.550789 -0.393232 -0.375394 9 6 0 -1.961019 2.444256 1.098436 10 1 0 -1.525816 3.464345 0.947638 11 1 0 -2.365920 2.398831 2.140920 12 6 0 -0.891032 1.373988 0.899317 13 1 0 0.091681 1.846425 0.646716 14 1 0 -0.752091 0.784469 1.840540 15 6 0 -1.425943 1.270320 -1.502791 16 1 0 -0.431171 1.728394 -1.743392 17 6 0 -2.511582 2.356129 -1.300745 18 1 0 -2.088219 3.385729 -1.435053 19 6 0 -1.905154 0.489562 -2.704640 20 8 0 -1.451107 -0.464686 -3.313906 21 6 0 -3.507057 2.091818 -2.406558 22 8 0 -4.548611 2.633518 -2.737665 23 8 0 -3.099349 1.018094 -3.203770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502629 0.000000 3 C 2.392573 2.579382 0.000000 4 C 1.343926 2.392585 1.502658 0.000000 5 H 1.093655 2.254297 3.444925 2.175208 0.000000 6 H 2.175206 3.444923 2.254338 1.093647 2.630690 7 H 3.354304 3.697023 1.118135 2.186652 4.331646 8 H 2.186595 1.118123 3.697010 3.354282 2.469414 9 C 2.837544 2.509809 1.536893 2.449617 3.849086 10 H 3.854562 3.273217 2.182304 3.428867 4.896853 11 H 3.248272 3.266375 2.175003 2.730849 4.111763 12 C 2.449522 1.536853 2.509844 2.837596 3.286289 13 H 3.428796 2.182281 3.273325 3.854649 4.231875 14 H 2.730654 2.174926 3.266348 3.248249 3.293768 15 C 2.468478 1.535781 2.520546 2.859119 3.310268 16 H 3.445245 2.184032 3.296500 3.878964 4.249359 17 C 2.859117 2.520563 1.535734 2.468421 3.877087 18 H 3.878992 3.296568 2.184008 3.445233 4.927027 19 C 2.983969 2.546576 3.518443 3.460476 3.487863 20 O 3.653599 3.210602 4.658953 4.391693 3.846194 21 C 3.460550 3.518467 2.546598 2.983946 4.263466 22 O 4.391835 4.659010 3.210749 3.653686 5.139923 23 O 3.536647 3.523563 3.523576 3.536591 4.081194 6 7 8 9 10 6 H 0.000000 7 H 2.469509 0.000000 8 H 4.331603 4.814224 0.000000 9 C 3.286335 2.205419 3.494604 0.000000 10 H 4.231941 2.544366 4.193088 1.119251 0.000000 11 H 3.293881 2.517568 4.173985 1.119277 1.806935 12 C 3.849073 3.494639 2.205384 1.526432 2.185150 13 H 4.896888 4.193198 2.544315 2.185184 2.307492 14 H 4.111634 4.173962 2.517512 2.183372 2.928764 15 C 3.877139 3.501413 2.191878 2.903586 3.290641 16 H 4.927035 4.215029 2.527257 3.305886 3.384289 17 C 3.310276 2.191835 3.501425 2.463119 2.693529 18 H 4.249385 2.527182 4.215106 2.705756 2.449427 19 C 4.263488 4.363564 2.835317 4.276369 4.725713 20 O 5.139881 5.542932 3.074172 5.309492 5.796863 21 C 3.487972 2.835367 4.363557 3.847003 4.130348 22 O 3.846451 3.074390 5.542935 4.631104 4.838286 23 O 4.081278 4.060441 4.060383 4.673190 5.068958 11 12 13 14 15 11 H 0.000000 12 C 2.183386 0.000000 13 H 2.928754 1.119253 0.000000 14 H 2.302354 1.119257 1.806908 0.000000 15 C 3.928578 2.463128 2.693597 3.444995 0.000000 16 H 4.390970 2.705733 2.449474 3.720021 1.121291 17 C 3.445011 2.903629 3.290803 3.928562 1.548682 18 H 3.720036 3.306001 3.384552 4.391048 2.217691 19 C 5.228486 3.846968 4.130378 4.698424 1.511181 20 O 6.228301 4.630945 4.838177 5.349516 2.508190 21 C 4.698511 4.276410 4.725846 5.228465 2.413025 22 O 5.349748 5.309608 5.797057 6.228363 3.624124 23 O 5.568668 4.673184 5.069028 5.568596 2.399424 16 17 18 19 20 16 H 0.000000 17 C 2.217679 0.000000 18 H 2.363820 1.121316 0.000000 19 C 2.152053 2.413037 3.167515 0.000000 20 O 2.883814 3.624144 4.331478 1.219817 0.000000 21 C 3.167482 1.511176 2.152006 2.285206 3.403810 22 O 4.331414 2.508220 2.883773 3.403748 4.418761 23 O 3.123524 2.399440 3.123530 1.398062 2.219790 21 22 23 21 C 0.000000 22 O 1.219797 0.000000 23 O 1.398090 2.219732 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 0.994152 -0.671948 1.457523 2 6 0 1.073916 -1.289648 0.090052 3 6 0 1.073832 1.289734 0.090094 4 6 0 0.994030 0.671978 1.457569 5 1 0 0.947903 -1.315362 2.340677 6 1 0 0.947895 1.315328 2.340766 7 1 0 1.064715 2.407161 0.128815 8 1 0 1.064836 -2.407063 0.128772 9 6 0 2.353978 0.763283 -0.577825 10 1 0 2.416531 1.153782 -1.624878 11 1 0 3.241761 1.151277 -0.017394 12 6 0 2.354023 -0.763149 -0.577813 13 1 0 2.416682 -1.153709 -1.624840 14 1 0 3.241766 -1.151077 -0.017312 15 6 0 -0.102957 -0.774299 -0.751381 16 1 0 -0.026837 -1.181818 -1.793220 17 6 0 -0.102999 0.774383 -0.751308 18 1 0 -0.026946 1.182002 -1.793140 19 6 0 -1.453739 -1.142632 -0.182708 20 8 0 -2.001692 -2.209476 0.039880 21 6 0 -1.453834 1.142574 -0.182684 22 8 0 -2.002011 2.209286 0.039878 23 8 0 -2.205137 -0.000081 0.108072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073656 0.8808437 0.6588339 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59076 -1.48407 -1.45150 -1.37191 -1.21484 Alpha occ. eigenvalues -- -1.21128 -1.18013 -0.97682 -0.89919 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79906 -0.69272 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64923 -0.62799 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48050 -0.46137 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07828 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167235 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849080 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913107 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902576 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902580 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137598 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859785 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859791 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692922 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254978 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.692919 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254955 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245482 Mulliken charges: 1 1 C -0.167232 2 C -0.067349 3 C -0.067348 4 C -0.167235 5 H 0.150920 6 H 0.150924 7 H 0.123338 8 H 0.123341 9 C -0.155984 10 H 0.086893 11 H 0.097424 12 C -0.155991 13 H 0.086896 14 H 0.097420 15 C -0.137598 16 H 0.140215 17 C -0.137587 18 H 0.140209 19 C 0.307078 20 O -0.254978 21 C 0.307081 22 O -0.254955 23 O -0.245482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016312 2 C 0.055992 3 C 0.055990 4 C -0.016311 9 C 0.028333 12 C 0.028325 15 C 0.002617 17 C 0.002622 19 C 0.307078 20 O -0.254978 21 C 0.307081 22 O -0.254955 23 O -0.245482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2977 Y= 0.0006 Z= -1.7632 Tot= 5.5834 N-N= 4.730973979289D+02 E-N=-8.478796339608D+02 KE=-4.736008371756D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C10H10O3|LKB10|24-Oct-201 3|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,-2.664385 2785,-0.122944744,0.1153729754|C,-1.3060357701,0.4184483094,-0.2305648 727|C,-3.1141557452,2.2269539959,0.105916426|C,-3.6065006055,0.8193102 316,0.2906193978|H,-2.8095876706,-1.2029670022,0.2078385093|H,-4.65368 40596,0.6414871086,0.5510985226|H,-3.9254756591,2.9822384172,0.2526484 358|H,-0.5507886284,-0.3932320125,-0.375393574|C,-1.9610186247,2.44425 5622,1.0984357498|H,-1.5258164172,3.464344621,0.9476376051|H,-2.365919 5316,2.3988308744,2.1409197689|C,-0.8910316591,1.3739875077,0.89931684 05|H,0.0916812561,1.8464245212,0.6467163866|H,-0.7520909062,0.78446939 28,1.8405399248|C,-1.4259430991,1.2703203471,-1.5027912469|H,-0.431170 516,1.7283944456,-1.7433923924|C,-2.5115822351,2.3561294811,-1.3007453 532|H,-2.0882193845,3.3857293272,-1.4350527618|C,-1.9051541717,0.48956 21769,-2.7046402932|O,-1.4511072582,-0.4646860158,-3.3139057415|C,-3.5 070570986,2.0918176718,-2.4065584003|O,-4.548611262,2.6335177229,-2.73 76645182|O,-3.099348755,1.0180937002,-3.2037699783||Version=EM64W-G09R evD.01|State=1-A|HF=-0.1601708|RMSD=3.238e-009|RMSF=1.622e-005|Dipole= 1.0161592,0.6763959,1.8262725|PG=C01 [X(C10H10O3)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:45:43 2013.