Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7256. 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 23-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72388 1.30237 0.09907 C -0.60022 0.67056 1.46975 C -0.60025 -0.67081 1.46964 C -0.72395 -1.30238 0.09885 C -2.04031 -0.77318 -0.5364 C -2.0403 0.77334 -0.53621 H -0.70685 2.40843 0.14483 H -0.52198 1.30938 2.33478 H -0.52204 -1.30978 2.33456 H -0.70701 -2.40845 0.14442 H -2.1566 -1.16519 -1.56053 H -2.9016 1.15587 0.03968 H -2.90167 -1.15584 0.03931 H -2.1567 1.16561 -1.56023 C 0.42767 -0.7793 -0.80268 O 1.72234 -1.1521 -0.28319 C 2.32546 0. 0.33492 C 0.42766 0.77937 -0.80259 H 0.40485 -1.23367 -1.81091 H 2.10728 0.00001 1.41218 H 3.38831 -0.00003 0.05818 H 0.40472 1.23385 -1.81078 O 1.72241 1.15209 -0.28327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.5545 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,18) 1.5533 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,8) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,9) 1.0782 estimate D2E/DX2 ! ! R9 R(4,5) 1.5545 estimate D2E/DX2 ! ! R10 R(4,10) 1.1071 estimate D2E/DX2 ! ! R11 R(4,15) 1.5533 estimate D2E/DX2 ! ! R12 R(5,6) 1.5465 estimate D2E/DX2 ! ! R13 R(5,11) 1.1027 estimate D2E/DX2 ! ! R14 R(5,13) 1.1044 estimate D2E/DX2 ! ! R15 R(6,12) 1.1044 estimate D2E/DX2 ! ! R16 R(6,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,16) 1.444 estimate D2E/DX2 ! ! R18 R(15,18) 1.5587 estimate D2E/DX2 ! ! R19 R(15,19) 1.1061 estimate D2E/DX2 ! ! R20 R(16,17) 1.4398 estimate D2E/DX2 ! ! R21 R(17,20) 1.0991 estimate D2E/DX2 ! ! R22 R(17,21) 1.0983 estimate D2E/DX2 ! ! R23 R(17,23) 1.4398 estimate D2E/DX2 ! ! R24 R(18,22) 1.1061 estimate D2E/DX2 ! ! R25 R(18,23) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.2819 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.2187 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.9299 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.71 estimate D2E/DX2 ! ! A5 A(6,1,18) 106.0221 estimate D2E/DX2 ! ! A6 A(7,1,18) 110.4246 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.654 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.0067 estimate D2E/DX2 ! ! A9 A(3,2,8) 126.3393 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.654 estimate D2E/DX2 ! ! A11 A(2,3,9) 126.3393 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.0067 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.2841 estimate D2E/DX2 ! ! A14 A(3,4,10) 112.2191 estimate D2E/DX2 ! ! A15 A(3,4,15) 108.9274 estimate D2E/DX2 ! ! A16 A(5,4,10) 111.7088 estimate D2E/DX2 ! ! A17 A(5,4,15) 106.0223 estimate D2E/DX2 ! ! A18 A(10,4,15) 110.4255 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9004 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.3533 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.2363 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.83 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.2683 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.1818 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.8998 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.2355 estimate D2E/DX2 ! ! A27 A(1,6,14) 110.355 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.2677 estimate D2E/DX2 ! ! A29 A(5,6,14) 110.8307 estimate D2E/DX2 ! ! A30 A(12,6,14) 106.1815 estimate D2E/DX2 ! ! A31 A(4,15,16) 111.6548 estimate D2E/DX2 ! ! A32 A(4,15,18) 109.6782 estimate D2E/DX2 ! ! A33 A(4,15,19) 112.0499 estimate D2E/DX2 ! ! A34 A(16,15,18) 104.9609 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9082 estimate D2E/DX2 ! ! A36 A(18,15,19) 114.2567 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.8705 estimate D2E/DX2 ! ! A38 A(16,17,20) 109.7316 estimate D2E/DX2 ! ! A39 A(16,17,21) 107.2873 estimate D2E/DX2 ! ! A40 A(16,17,23) 106.2897 estimate D2E/DX2 ! ! A41 A(20,17,21) 116.044 estimate D2E/DX2 ! ! A42 A(20,17,23) 109.7342 estimate D2E/DX2 ! ! A43 A(21,17,23) 107.2864 estimate D2E/DX2 ! ! A44 A(1,18,15) 109.6786 estimate D2E/DX2 ! ! A45 A(1,18,22) 112.0476 estimate D2E/DX2 ! ! A46 A(1,18,23) 111.6585 estimate D2E/DX2 ! ! A47 A(15,18,22) 114.2571 estimate D2E/DX2 ! ! A48 A(15,18,23) 104.96 estimate D2E/DX2 ! ! A49 A(22,18,23) 103.9072 estimate D2E/DX2 ! ! A50 A(17,23,18) 108.8702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6551 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -122.3567 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.2824 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.7059 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -56.6934 estimate D2E/DX2 ! ! D6 D(18,1,2,8) 123.2948 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -54.7469 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 66.3506 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -177.2726 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -178.1227 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -57.0252 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 59.3516 estimate D2E/DX2 ! ! D13 D(18,1,6,5) 61.5371 estimate D2E/DX2 ! ! D14 D(18,1,6,12) -177.3653 estimate D2E/DX2 ! ! D15 D(18,1,6,14) -60.9885 estimate D2E/DX2 ! ! D16 D(2,1,18,15) 53.77 estimate D2E/DX2 ! ! D17 D(2,1,18,22) -178.2362 estimate D2E/DX2 ! ! D18 D(2,1,18,23) -62.1427 estimate D2E/DX2 ! ! D19 D(6,1,18,15) -61.3956 estimate D2E/DX2 ! ! D20 D(6,1,18,22) 66.5981 estimate D2E/DX2 ! ! D21 D(6,1,18,23) -177.3083 estimate D2E/DX2 ! ! D22 D(7,1,18,15) 177.4322 estimate D2E/DX2 ! ! D23 D(7,1,18,22) -54.574 estimate D2E/DX2 ! ! D24 D(7,1,18,23) 61.5195 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.001 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 179.9882 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -179.9882 estimate D2E/DX2 ! ! D28 D(8,2,3,9) 0.0009 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -57.6521 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 179.2851 estimate D2E/DX2 ! ! D31 D(2,3,4,15) 56.6965 estimate D2E/DX2 ! ! D32 D(9,3,4,5) 122.3578 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.7049 estimate D2E/DX2 ! ! D34 D(9,3,4,15) -123.2935 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 54.7403 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 177.2644 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -66.359 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 178.1173 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -59.3586 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 57.018 estimate D2E/DX2 ! ! D41 D(15,4,5,6) -61.5421 estimate D2E/DX2 ! ! D42 D(15,4,5,11) 60.982 estimate D2E/DX2 ! ! D43 D(15,4,5,13) 177.3586 estimate D2E/DX2 ! ! D44 D(3,4,15,16) 62.1345 estimate D2E/DX2 ! ! D45 D(3,4,15,18) -53.7769 estimate D2E/DX2 ! ! D46 D(3,4,15,19) 178.2283 estimate D2E/DX2 ! ! D47 D(5,4,15,16) 177.3016 estimate D2E/DX2 ! ! D48 D(5,4,15,18) 61.3902 estimate D2E/DX2 ! ! D49 D(5,4,15,19) -66.6046 estimate D2E/DX2 ! ! D50 D(10,4,15,16) -61.5271 estimate D2E/DX2 ! ! D51 D(10,4,15,18) -177.4385 estimate D2E/DX2 ! ! D52 D(10,4,15,19) 54.5668 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0041 estimate D2E/DX2 ! ! D54 D(4,5,6,12) -120.4713 estimate D2E/DX2 ! ! D55 D(4,5,6,14) 122.248 estimate D2E/DX2 ! ! D56 D(11,5,6,1) -122.2375 estimate D2E/DX2 ! ! D57 D(11,5,6,12) 117.287 estimate D2E/DX2 ! ! D58 D(11,5,6,14) 0.0063 estimate D2E/DX2 ! ! D59 D(13,5,6,1) 120.4815 estimate D2E/DX2 ! ! D60 D(13,5,6,12) 0.006 estimate D2E/DX2 ! ! D61 D(13,5,6,14) -117.2746 estimate D2E/DX2 ! ! D62 D(4,15,16,17) -103.9161 estimate D2E/DX2 ! ! D63 D(18,15,16,17) 14.8422 estimate D2E/DX2 ! ! D64 D(19,15,16,17) 135.124 estimate D2E/DX2 ! ! D65 D(4,15,18,1) 0.0045 estimate D2E/DX2 ! ! D66 D(4,15,18,22) -126.7523 estimate D2E/DX2 ! ! D67 D(4,15,18,23) 120.089 estimate D2E/DX2 ! ! D68 D(16,15,18,1) -120.076 estimate D2E/DX2 ! ! D69 D(16,15,18,22) 113.1672 estimate D2E/DX2 ! ! D70 D(16,15,18,23) 0.0085 estimate D2E/DX2 ! ! D71 D(19,15,18,1) 126.7638 estimate D2E/DX2 ! ! D72 D(19,15,18,22) 0.007 estimate D2E/DX2 ! ! D73 D(19,15,18,23) -113.1518 estimate D2E/DX2 ! ! D74 D(15,16,17,20) 94.2125 estimate D2E/DX2 ! ! D75 D(15,16,17,21) -138.9073 estimate D2E/DX2 ! ! D76 D(15,16,17,23) -24.3773 estimate D2E/DX2 ! ! D77 D(16,17,23,18) 24.3833 estimate D2E/DX2 ! ! D78 D(20,17,23,18) -94.2048 estimate D2E/DX2 ! ! D79 D(21,17,23,18) 138.9138 estimate D2E/DX2 ! ! D80 D(1,18,23,17) 103.9038 estimate D2E/DX2 ! ! D81 D(15,18,23,17) -14.8563 estimate D2E/DX2 ! ! D82 D(22,18,23,17) -135.1377 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723880 1.302368 0.099074 2 6 0 -0.600221 0.670561 1.469753 3 6 0 -0.600246 -0.670811 1.469640 4 6 0 -0.723953 -1.302383 0.098852 5 6 0 -2.040308 -0.773178 -0.536395 6 6 0 -2.040299 0.773344 -0.536210 7 1 0 -0.706850 2.408426 0.144834 8 1 0 -0.521975 1.309381 2.334777 9 1 0 -0.522038 -1.309780 2.334557 10 1 0 -0.707013 -2.408450 0.144421 11 1 0 -2.156600 -1.165186 -1.560529 12 1 0 -2.901599 1.155868 0.039676 13 1 0 -2.901669 -1.155842 0.039306 14 1 0 -2.156699 1.165610 -1.560230 15 6 0 0.427665 -0.779297 -0.802675 16 8 0 1.722340 -1.152097 -0.283194 17 6 0 2.325456 0.000002 0.334923 18 6 0 0.427664 0.779369 -0.802594 19 1 0 0.404845 -1.233669 -1.810910 20 1 0 2.107280 0.000014 1.412175 21 1 0 3.388305 -0.000030 0.058176 22 1 0 0.404721 1.233854 -1.810778 23 8 0 1.722414 1.152092 -0.283266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514342 0.000000 3 C 2.405654 1.341372 0.000000 4 C 2.604751 2.405657 1.514347 0.000000 5 C 2.538640 2.860570 2.471525 1.554473 0.000000 6 C 1.554481 2.471493 2.860554 2.538644 1.546522 7 H 1.107135 2.187911 3.353830 3.711133 3.516360 8 H 2.244812 1.078184 2.162348 3.444048 3.858240 9 H 3.444044 2.162348 1.078183 2.244817 3.291725 10 H 3.711133 3.353836 2.187920 1.107135 2.217048 11 H 3.300877 3.869741 3.442175 2.196553 1.102744 12 H 2.183449 2.752632 3.267687 3.284607 2.189726 13 H 3.284682 3.267811 2.752755 2.183453 1.104448 14 H 2.196580 3.442164 3.869767 3.300955 2.195606 15 C 2.544118 2.884886 2.496354 1.553253 2.482304 16 O 3.486333 3.433540 2.949317 2.480503 3.790146 17 C 3.324189 3.208905 3.208941 3.324279 4.518506 18 C 1.553250 2.496387 2.884904 2.544114 2.927823 19 H 3.369502 3.924156 3.476928 2.219481 2.795570 20 H 3.381690 2.789894 2.789983 3.381854 4.647283 21 H 4.313697 4.283758 4.283774 4.313751 5.515534 22 H 2.219452 3.476937 3.924137 3.369435 3.410337 23 O 2.480549 2.949505 3.433716 3.486427 4.234243 6 7 8 9 10 6 C 0.000000 7 H 2.217070 0.000000 8 H 3.291688 2.457220 0.000000 9 H 3.858215 4.319039 2.619161 0.000000 10 H 3.516351 4.816876 4.319047 2.457232 0.000000 11 H 2.195599 4.216722 4.895803 4.226629 2.560051 12 H 1.104449 2.529206 3.309632 4.124101 4.187068 13 H 2.189734 4.187168 4.124252 3.309761 2.529148 14 H 1.102741 2.560058 4.226591 4.895818 4.216791 15 C 2.927891 3.513755 3.886901 3.320478 2.199687 16 O 4.234240 4.331454 4.236696 3.451770 2.768218 17 C 4.518489 3.877050 3.717762 3.717834 3.877216 18 C 2.482305 2.199675 3.320516 3.886926 3.513761 19 H 3.410526 4.280848 4.951042 4.248506 2.537648 20 H 4.647220 3.914835 3.078736 3.078906 3.915117 21 H 5.515537 4.751680 4.710388 4.710429 4.751795 22 H 2.795481 2.537642 4.248540 4.951036 4.280787 23 O 3.790177 2.768207 3.451981 4.236906 4.331569 11 12 13 14 15 11 H 0.000000 12 H 2.915985 0.000000 13 H 1.764848 2.311710 0.000000 14 H 2.330796 1.764843 2.915928 0.000000 15 C 2.720603 3.941880 3.454733 3.321971 0.000000 16 O 4.083862 5.178007 4.635243 4.695693 1.443961 17 C 5.003921 5.361464 5.361548 5.003994 2.345857 18 C 3.321774 3.454730 3.941864 2.720685 1.558666 19 H 2.574564 4.479635 3.789775 3.518649 1.106125 20 H 5.326850 5.320585 5.320746 5.326849 2.886866 21 H 5.892687 6.395259 6.395313 5.892794 3.180206 22 H 3.518293 3.789725 4.479472 2.574549 2.251572 23 O 4.695522 4.635278 5.178103 4.083912 2.382525 16 17 18 19 20 16 O 0.000000 17 C 1.439844 0.000000 18 C 2.382546 2.345841 0.000000 19 H 2.019001 3.132936 2.251565 0.000000 20 H 2.085621 1.099124 2.886816 3.848186 0.000000 21 H 2.054077 1.098288 3.180217 3.730467 1.863958 22 H 3.124483 3.132993 1.106127 2.467523 3.848181 23 O 2.304189 1.439836 1.443953 3.124346 2.085648 21 22 23 21 H 0.000000 22 H 3.730581 0.000000 23 O 2.054060 2.018983 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.723880 1.302368 0.099074 2 6 0 -0.600221 0.670561 1.469753 3 6 0 -0.600246 -0.670811 1.469640 4 6 0 -0.723953 -1.302383 0.098852 5 6 0 -2.040308 -0.773178 -0.536395 6 6 0 -2.040299 0.773344 -0.536210 7 1 0 -0.706850 2.408426 0.144834 8 1 0 -0.521975 1.309381 2.334777 9 1 0 -0.522038 -1.309780 2.334557 10 1 0 -0.707013 -2.408450 0.144421 11 1 0 -2.156600 -1.165186 -1.560529 12 1 0 -2.901599 1.155868 0.039676 13 1 0 -2.901669 -1.155842 0.039306 14 1 0 -2.156699 1.165610 -1.560230 15 6 0 0.427665 -0.779297 -0.802675 16 8 0 1.722340 -1.152097 -0.283194 17 6 0 2.325456 0.000002 0.334923 18 6 0 0.427664 0.779369 -0.802594 19 1 0 0.404845 -1.233669 -1.810910 20 1 0 2.107280 0.000014 1.412175 21 1 0 3.388305 -0.000030 0.058176 22 1 0 0.404721 1.233854 -1.810778 23 8 0 1.722414 1.152092 -0.283266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270435 1.1691701 1.0616879 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.367935305979 2.461118612282 0.187222657753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.367935305979 2.461118612282 0.187222657753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.367935305979 2.461118612282 0.187222657753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.367935305979 2.461118612282 0.187222657753 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134253580349 1.267176429445 2.777430583851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134253580349 1.267176429445 2.777430583851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134253580349 1.267176429445 2.777430583851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134253580349 1.267176429445 2.777430583851 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.134300649912 -1.267649292879 2.777217044798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.134300649912 -1.267649292879 2.777217044798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.134300649912 -1.267649292879 2.777217044798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.134300649912 -1.267649292879 2.777217044798 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.368072918900 -2.461147422087 0.186803138552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.368072918900 -2.461147422087 0.186803138552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.368072918900 -2.461147422087 0.186803138552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.368072918900 -2.461147422087 0.186803138552 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855623431040 -1.461095074286 -1.013639718186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.855623431040 -1.461095074286 -1.013639718186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.855623431040 -1.461095074286 -1.013639718186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855623431040 -1.461095074286 -1.013639718186 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.855606623644 1.461407964198 -1.013290118851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.855606623644 1.461407964198 -1.013290118851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.855606623644 1.461407964198 -1.013290118851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.855606623644 1.461407964198 -1.013290118851 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.335753413074 4.551265321573 0.273696525594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.335753413074 4.551265321573 0.273696525594 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.986390152027 2.474371287781 4.412089042224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.986390152027 2.474371287781 4.412089042224 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.986508865821 -2.475125700162 4.411673302475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.986508865821 -2.475125700162 4.411673302475 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.336060815070 -4.551311134517 0.272916068701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.336060815070 -4.551311134517 0.272916068701 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.075383411755 -2.201882851236 -2.948972501562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.075383411755 -2.201882851236 -2.948972501562 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483227791402 2.184273451991 0.074976704912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.483227791402 2.184273451991 0.074976704912 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483359773067 -2.184225346671 0.074277506243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483359773067 -2.184225346671 0.074277506243 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.075570796276 2.202683260377 -2.948407473448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.075570796276 2.202683260377 -2.948407473448 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.808169643108 -1.472657989107 -1.516835992850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.808169643108 -1.472657989107 -1.516835992850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.808169643108 -1.472657989107 -1.516835992850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.808169643108 -1.472657989107 -1.516835992850 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.254750872446 -2.177147723900 -0.535159171613 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.254750872446 -2.177147723900 -0.535159171613 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.254750872446 -2.177147723900 -0.535159171613 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.254750872446 -2.177147723900 -0.535159171613 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.394474789712 0.000003942122 0.632912676468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.394474789712 0.000003942122 0.632912676468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.394474789712 0.000003942122 0.632912676468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.394474789712 0.000003942122 0.632912676468 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 0.808167551671 1.472793883533 -1.516682925034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 0.808167551671 1.472793883533 -1.516682925034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 0.808167551671 1.472793883533 -1.516682925034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 0.808167551671 1.472793883533 -1.516682925034 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.765046151557 -2.331296634512 -3.422124020440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.765046151557 -2.331296634512 -3.422124020440 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 3.982181900942 0.000026590601 2.668623932571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 3.982181900942 0.000026590601 2.668623932571 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.402968320327 -0.000056391568 0.109936638370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.402968320327 -0.000056391568 0.109936638370 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.764811506188 2.331646062069 -3.421874576591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.764811506188 2.331646062069 -3.421874576591 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.254890413990 2.177138444518 -0.535295231894 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.254890413990 2.177138444518 -0.535295231894 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.254890413990 2.177138444518 -0.535295231894 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.254890413990 2.177138444518 -0.535295231894 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4259131343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889454 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97506 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74902 -0.74086 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49607 -0.47692 Alpha occ. eigenvalues -- -0.46107 -0.43036 -0.42453 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38816 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31706 -0.30649 -0.30443 -0.26331 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01466 0.07641 0.09038 0.11845 0.12095 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18345 0.19330 0.20303 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23266 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28711 0.30584 0.34320 0.40804 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80424 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89106 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97224 0.98340 1.01668 Alpha virt. eigenvalues -- 1.06256 1.10896 1.11577 1.14440 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21361 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39411 1.39425 1.47818 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58539 1.62198 1.64341 1.68480 1.70440 Alpha virt. eigenvalues -- 1.70814 1.71076 1.74901 1.75287 1.76035 Alpha virt. eigenvalues -- 1.80427 1.82722 1.83031 1.86329 1.86759 Alpha virt. eigenvalues -- 1.92187 1.95443 1.96257 1.96590 1.98466 Alpha virt. eigenvalues -- 2.02647 2.03321 2.05965 2.06125 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13540 2.20954 2.22001 2.22774 Alpha virt. eigenvalues -- 2.24044 2.27075 2.29014 2.30068 2.36067 Alpha virt. eigenvalues -- 2.39366 2.40479 2.43591 2.43873 2.46805 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59419 2.61454 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69379 2.69574 2.70091 2.74811 Alpha virt. eigenvalues -- 2.77606 2.84217 2.86887 2.89218 2.92710 Alpha virt. eigenvalues -- 2.97418 3.13484 4.00088 4.17346 4.18052 Alpha virt. eigenvalues -- 4.26864 4.30014 4.42970 4.43198 4.56438 Alpha virt. eigenvalues -- 4.56632 4.71909 4.98238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S 0.00002 0.00000 0.00005 0.00135 -0.00132 2 2S 0.00008 0.00003 0.00020 -0.00024 0.00047 3 2PX 0.00006 0.00002 -0.00003 -0.00007 -0.00021 4 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 5 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 6 3S 0.00011 -0.00009 -0.00135 0.00346 -0.00606 7 3PX -0.00034 -0.00020 -0.00021 0.00182 -0.00275 8 3PY 0.00009 0.00013 0.00075 -0.00049 0.00163 9 3PZ -0.00018 -0.00019 -0.00046 -0.00055 0.00019 10 4XX 0.00001 -0.00002 0.00001 -0.00021 0.00012 11 4YY 0.00003 0.00000 0.00002 -0.00013 0.00021 12 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00026 13 4XY 0.00003 0.00002 0.00003 -0.00002 0.00008 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S -0.00001 -0.00006 -0.00013 -0.00027 0.00057 18 2PX 0.00004 0.00000 -0.00006 -0.00001 -0.00004 19 2PY 0.00002 0.00004 0.00004 0.00007 0.00006 20 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 21 3S -0.00005 0.00029 0.00100 -0.00003 -0.00293 22 3PX -0.00002 0.00004 0.00004 -0.00002 -0.00005 23 3PY 0.00003 -0.00009 0.00010 -0.00044 0.00225 24 3PZ -0.00005 -0.00019 -0.00053 -0.00039 0.00102 25 4XX 0.00003 -0.00003 -0.00011 -0.00009 0.00016 26 4YY 0.00004 -0.00001 -0.00005 -0.00009 0.00020 27 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 28 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 29 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 30 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 31 3 C 1S -0.00001 0.00000 -0.00006 -0.00012 -0.00021 32 2S -0.00004 -0.00005 -0.00013 -0.00027 -0.00058 33 2PX -0.00002 0.00003 -0.00006 -0.00001 0.00004 34 2PY -0.00001 -0.00004 -0.00004 -0.00007 0.00006 35 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00024 36 3S 0.00026 0.00014 0.00100 -0.00006 0.00293 37 3PX 0.00004 0.00001 0.00004 -0.00002 0.00005 38 3PY 0.00009 0.00003 -0.00010 0.00042 0.00226 39 3PZ -0.00012 -0.00016 -0.00053 -0.00038 -0.00102 40 4XX -0.00004 0.00001 -0.00011 -0.00009 -0.00016 41 4YY -0.00003 0.00002 -0.00005 -0.00008 -0.00020 42 4ZZ -0.00003 0.00001 -0.00002 -0.00008 -0.00015 43 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 44 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 45 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 46 4 C 1S -0.00001 0.00001 0.00005 0.00133 0.00133 47 2S -0.00002 0.00009 0.00020 -0.00023 -0.00047 48 2PX -0.00002 0.00007 -0.00003 -0.00007 0.00021 49 2PY -0.00002 0.00002 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 0.00003 -0.00135 0.00341 0.00609 52 3PX 0.00006 -0.00039 -0.00021 0.00180 0.00277 53 3PY -0.00005 -0.00015 -0.00075 0.00048 0.00163 54 3PZ -0.00003 -0.00026 -0.00046 -0.00055 -0.00020 55 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00012 56 4YY -0.00002 0.00002 0.00002 -0.00012 -0.00021 57 4ZZ 0.00000 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00000 -0.00003 -0.00003 0.00002 0.00008 59 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 0.00003 -0.00001 -0.00007 -0.00007 62 2S -0.00006 0.00013 -0.00005 -0.00016 -0.00019 63 2PX -0.00002 0.00004 0.00001 -0.00010 -0.00014 64 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 65 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 66 3S 0.00039 -0.00072 0.00020 0.00045 0.00042 67 3PX 0.00028 -0.00042 0.00024 0.00040 0.00083 68 3PY 0.00010 0.00003 0.00011 -0.00009 -0.00040 69 3PZ -0.00010 0.00006 -0.00002 -0.00039 -0.00080 70 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00001 0.00005 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00001 0.00006 -0.00001 -0.00005 -0.00008 73 4XY 0.00001 0.00002 0.00001 -0.00002 0.00003 74 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S 0.00003 0.00001 -0.00001 -0.00007 0.00007 77 2S 0.00014 0.00004 -0.00005 -0.00016 0.00019 78 2PX 0.00004 0.00001 0.00001 -0.00011 0.00014 79 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 80 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 81 3S -0.00080 -0.00015 0.00020 0.00045 -0.00042 82 3PX -0.00050 -0.00005 0.00024 0.00041 -0.00082 83 3PY 0.00004 -0.00010 -0.00011 0.00009 -0.00040 84 3PZ 0.00011 -0.00004 -0.00002 -0.00040 0.00080 85 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 86 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00008 87 4ZZ 0.00005 0.00003 -0.00001 -0.00005 0.00008 88 4XY -0.00001 -0.00002 -0.00001 0.00002 0.00003 89 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 90 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 91 7 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 92 2S -0.00005 -0.00004 -0.00021 0.00005 -0.00002 93 8 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 94 2S 0.00005 0.00007 0.00000 0.00027 -0.00062 95 9 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 96 2S 0.00003 0.00008 0.00000 0.00027 0.00062 97 10 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 98 2S 0.00000 -0.00007 -0.00021 0.00004 0.00002 99 11 H 1S -0.00004 0.00006 -0.00003 -0.00005 -0.00010 100 2S -0.00002 0.00005 0.00000 -0.00036 -0.00049 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00014 0.00000 0.00009 0.00041 -0.00059 103 13 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 104 2S 0.00009 -0.00011 0.00009 0.00041 0.00060 105 14 H 1S 0.00007 0.00001 -0.00003 -0.00005 0.00010 106 2S 0.00005 0.00001 0.00000 -0.00036 0.00049 107 15 C 1S -0.00001 0.00000 -0.00021 0.69907 0.70574 108 2S -0.00002 0.00016 -0.00042 0.03490 0.03660 109 2PX -0.00013 0.00028 -0.00001 0.00037 0.00025 110 2PY 0.00004 -0.00012 -0.00015 0.00010 -0.00003 111 2PZ -0.00006 0.00010 -0.00003 0.00038 0.00046 112 3S 0.00091 -0.00167 0.00127 -0.01053 -0.02563 113 3PX 0.00088 -0.00121 0.00063 0.00022 0.00000 114 3PY -0.00008 0.00046 0.00049 0.00075 -0.00484 115 3PZ 0.00033 -0.00022 0.00088 -0.00157 -0.00471 116 4XX -0.00012 0.00021 0.00008 -0.00611 -0.00588 117 4YY -0.00008 0.00005 -0.00008 -0.00637 -0.00580 118 4ZZ -0.00003 0.00004 -0.00008 -0.00604 -0.00572 119 4XY 0.00002 -0.00009 0.00004 -0.00005 0.00001 120 4XZ -0.00003 0.00007 0.00013 0.00006 0.00004 121 4YZ 0.00001 -0.00005 0.00001 0.00012 -0.00001 122 16 O 1S -0.33177 0.93563 -0.00010 -0.00006 -0.00018 123 2S -0.00855 0.02424 -0.00015 -0.00011 -0.00066 124 2PX 0.00011 -0.00032 -0.00009 0.00008 0.00006 125 2PY -0.00028 0.00073 -0.00002 0.00000 -0.00002 126 2PZ -0.00003 0.00011 -0.00005 0.00006 -0.00001 127 3S -0.00441 0.01237 0.00201 0.00120 0.00549 128 3PX 0.00025 -0.00032 0.00064 -0.00060 -0.00151 129 3PY -0.00002 0.00045 0.00003 -0.00034 0.00063 130 3PZ 0.00004 -0.00009 0.00033 -0.00035 -0.00001 131 4XX 0.00276 -0.00774 -0.00025 -0.00036 -0.00056 132 4YY 0.00271 -0.00781 -0.00052 -0.00004 -0.00048 133 4ZZ 0.00275 -0.00773 -0.00010 -0.00017 -0.00041 134 4XY 0.00001 0.00000 -0.00015 0.00008 0.00009 135 4XZ -0.00002 -0.00004 -0.00016 -0.00020 -0.00026 136 4YZ 0.00002 -0.00003 -0.00023 0.00000 0.00009 137 17 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 138 2S 0.00014 0.00030 0.04861 -0.00070 0.00000 139 2PX -0.00007 -0.00015 -0.00070 0.00006 0.00000 140 2PY 0.00037 -0.00018 0.00000 0.00000 0.00018 141 2PZ -0.00009 -0.00019 -0.00055 -0.00008 0.00000 142 3S -0.00127 -0.00266 -0.01442 0.00287 0.00001 143 3PX 0.00024 0.00051 0.00115 -0.00176 -0.00001 144 3PY -0.00100 0.00048 0.00000 0.00000 0.00002 145 3PZ 0.00034 0.00071 0.00023 -0.00023 0.00000 146 4XX 0.00005 0.00011 -0.00870 0.00004 0.00000 147 4YY 0.00018 0.00037 -0.00876 -0.00007 0.00000 148 4ZZ 0.00006 0.00012 -0.00873 -0.00012 0.00000 149 4XY -0.00013 0.00006 0.00000 0.00000 -0.00001 150 4XZ 0.00004 0.00008 -0.00003 0.00019 0.00000 151 4YZ -0.00017 0.00008 0.00000 0.00000 0.00002 152 18 C 1S 0.00000 -0.00001 -0.00021 0.70538 -0.69943 153 2S 0.00014 0.00009 -0.00042 0.03523 -0.03628 154 2PX 0.00030 0.00007 -0.00001 0.00037 -0.00025 155 2PY 0.00012 0.00005 0.00015 -0.00010 -0.00003 156 2PZ 0.00012 0.00001 -0.00003 0.00039 -0.00046 157 3S -0.00187 -0.00034 0.00127 -0.01076 0.02553 158 3PX -0.00150 -0.00008 0.00063 0.00022 0.00001 159 3PY -0.00041 -0.00023 -0.00049 -0.00070 -0.00485 160 3PZ -0.00038 0.00012 0.00088 -0.00161 0.00470 161 4XX 0.00024 0.00004 0.00008 -0.00616 0.00582 162 4YY 0.00009 -0.00003 -0.00008 -0.00642 0.00574 163 4ZZ 0.00006 0.00000 -0.00008 -0.00610 0.00566 164 4XY 0.00009 0.00004 -0.00004 0.00005 0.00001 165 4XZ 0.00007 0.00002 0.00013 0.00006 -0.00004 166 4YZ 0.00004 0.00003 -0.00001 -0.00012 -0.00001 167 19 H 1S -0.00003 0.00011 0.00005 -0.00020 0.00013 168 2S 0.00005 0.00009 0.00024 0.00150 0.00098 169 20 H 1S 0.00007 0.00014 -0.00003 -0.00020 0.00000 170 2S -0.00002 -0.00004 0.00288 -0.00057 0.00000 171 21 H 1S 0.00008 0.00016 -0.00020 0.00000 0.00000 172 2S 0.00005 0.00010 0.00232 0.00038 0.00000 173 22 H 1S 0.00010 0.00004 0.00005 -0.00019 -0.00013 174 2S 0.00004 0.00009 0.00024 0.00151 -0.00096 175 23 O 1S 0.93563 0.33178 -0.00010 -0.00007 0.00018 176 2S 0.02421 0.00863 -0.00015 -0.00012 0.00066 177 2PX -0.00032 -0.00011 -0.00009 0.00008 -0.00006 178 2PY -0.00075 -0.00025 0.00002 0.00000 -0.00002 179 2PZ 0.00010 0.00005 -0.00005 0.00006 0.00001 180 3S 0.01238 0.00437 0.00201 0.00125 -0.00548 181 3PX -0.00040 -0.00001 0.00064 -0.00061 0.00151 182 3PY -0.00036 -0.00027 -0.00003 0.00034 0.00063 183 3PZ -0.00010 -0.00002 0.00033 -0.00035 0.00000 184 4XX -0.00776 -0.00273 -0.00025 -0.00036 0.00055 185 4YY -0.00778 -0.00281 -0.00052 -0.00004 0.00048 186 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0.00001 0.00003 16 2 C 1S 0.00793 0.00815 -0.00114 0.00093 0.70169 17 2S 0.00022 0.00018 -0.00037 0.00049 0.03497 18 2PX -0.00004 -0.00003 0.00005 0.00000 0.00008 19 2PY -0.00007 0.00000 0.00009 0.00004 0.00011 20 2PZ -0.00024 0.00001 0.00012 -0.00014 -0.00031 21 3S 0.01084 0.00312 0.00054 -0.00294 -0.00752 22 3PX -0.00054 -0.00005 -0.00013 0.00025 -0.00015 23 3PY -0.00115 0.00058 -0.00034 0.00151 -0.00037 24 3PZ -0.00629 -0.00139 -0.00060 0.00138 0.00132 25 4XX -0.00013 -0.00022 -0.00009 0.00009 -0.00663 26 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00651 27 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 28 4XY 0.00002 0.00003 0.00004 -0.00005 0.00001 29 4XZ 0.00002 0.00000 0.00008 -0.00008 0.00004 30 4YZ 0.00012 0.00017 -0.00004 -0.00003 0.00014 31 3 C 1S -0.00778 0.00831 -0.00114 -0.00093 0.70206 32 2S -0.00021 0.00019 -0.00037 -0.00049 0.03498 33 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 34 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00011 35 2PZ 0.00024 0.00000 0.00011 0.00014 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0.25950 161 4XX 0.00475 162 4YY -0.00008 163 4ZZ 0.00621 164 4XY 0.01014 165 4XZ 0.01425 166 4YZ 0.00823 167 19 H 1S 0.53438 168 2S 0.32836 169 20 H 1S 0.53949 170 2S 0.32558 171 21 H 1S 0.53924 172 2S 0.31529 173 22 H 1S 0.53438 174 2S 0.32836 175 23 O 1S 1.99239 176 2S 0.89555 177 2PX 0.87877 178 2PY 0.95692 179 2PZ 1.06416 180 3S 1.02999 181 3PX 0.48973 182 3PY 0.57313 183 3PZ 0.63224 184 4XX 0.00533 185 4YY -0.00317 186 4ZZ -0.01073 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078227 0.358595 -0.042525 0.006096 -0.043307 0.324316 2 C 0.358595 4.947627 0.660058 -0.042523 -0.031477 -0.031764 3 C -0.042525 0.660058 4.947616 0.358592 -0.031761 -0.031477 4 C 0.006096 -0.042523 0.358592 5.078213 0.324323 -0.043307 5 C -0.043307 -0.031477 -0.031761 0.324323 5.119562 0.350663 6 C 0.324316 -0.031764 -0.031477 -0.043307 0.350663 5.119566 7 H 0.369029 -0.036216 0.005950 0.000119 0.005142 -0.035478 8 H -0.044144 0.369106 -0.046766 0.005173 -0.000074 0.003128 9 H 0.005174 -0.046766 0.369106 -0.044143 0.003128 -0.000074 10 H 0.000119 0.005950 -0.036216 0.369030 -0.035482 0.005142 11 H 0.001162 0.000989 0.005332 -0.035458 0.360643 -0.033265 12 H -0.025618 -0.004830 0.002186 0.001584 -0.031501 0.365771 13 H 0.001585 0.002185 -0.004830 -0.025616 0.365772 -0.031501 14 H -0.035454 0.005332 0.000989 0.001163 -0.033265 0.360642 15 C -0.047073 -0.027357 -0.026574 0.340663 -0.036243 -0.015262 16 O 0.000025 -0.001085 0.005856 -0.050874 0.002988 0.000217 17 C -0.000432 -0.000445 -0.000446 -0.000429 -0.000067 -0.000067 18 C 0.340659 -0.026571 -0.027358 -0.047072 -0.015263 -0.036240 19 H 0.002812 0.000678 0.005474 -0.057027 0.000329 0.000281 20 H 0.002877 0.001989 0.001985 0.002877 -0.000109 -0.000109 21 H -0.000393 0.000436 0.000436 -0.000393 0.000013 0.000013 22 H -0.057030 0.005473 0.000679 0.002811 0.000281 0.000329 23 O -0.050866 0.005852 -0.001085 0.000027 0.000216 0.002987 7 8 9 10 11 12 1 C 0.369029 -0.044144 0.005174 0.000119 0.001162 -0.025618 2 C -0.036216 0.369106 -0.046766 0.005950 0.000989 -0.004830 3 C 0.005950 -0.046766 0.369106 -0.036216 0.005332 0.002186 4 C 0.000119 0.005173 -0.044143 0.369030 -0.035458 0.001584 5 C 0.005142 -0.000074 0.003128 -0.035482 0.360643 -0.031501 6 C -0.035478 0.003128 -0.000074 0.005142 -0.033265 0.365771 7 H 0.605001 -0.005898 -0.000128 0.000002 -0.000145 -0.002446 8 H -0.005898 0.589129 -0.006060 -0.000128 0.000019 0.000596 9 H -0.000128 -0.006060 0.589128 -0.005898 -0.000189 -0.000019 10 H 0.000002 -0.000128 -0.005898 0.605002 -0.001910 -0.000131 11 H -0.000145 0.000019 -0.000189 -0.001910 0.608071 0.004491 12 H -0.002446 0.000596 -0.000019 -0.000131 0.004491 0.590347 13 H -0.000131 -0.000019 0.000595 -0.002447 -0.037342 -0.010915 14 H -0.001911 -0.000189 0.000019 -0.000145 -0.008950 -0.037342 15 C 0.005011 0.000100 0.002317 -0.035640 -0.004650 0.000212 16 O -0.000059 -0.000030 0.000197 0.000563 0.000057 0.000001 17 C -0.000358 -0.000157 -0.000157 -0.000357 -0.000004 0.000002 18 C -0.035643 0.002318 0.000100 0.005010 0.001408 0.003857 19 H -0.000145 0.000017 -0.000168 -0.003874 0.005100 0.000020 20 H 0.000106 0.000419 0.000418 0.000105 -0.000003 0.000002 21 H -0.000002 -0.000003 -0.000003 -0.000002 0.000000 0.000000 22 H -0.003873 -0.000168 0.000017 -0.000145 -0.000351 -0.000217 23 O 0.000563 0.000197 -0.000030 -0.000059 0.000001 -0.000063 13 14 15 16 17 18 1 C 0.001585 -0.035454 -0.047073 0.000025 -0.000432 0.340659 2 C 0.002185 0.005332 -0.027357 -0.001085 -0.000445 -0.026571 3 C -0.004830 0.000989 -0.026574 0.005856 -0.000446 -0.027358 4 C -0.025616 0.001163 0.340663 -0.050874 -0.000429 -0.047072 5 C 0.365772 -0.033265 -0.036243 0.002988 -0.000067 -0.015263 6 C -0.031501 0.360642 -0.015262 0.000217 -0.000067 -0.036240 7 H -0.000131 -0.001911 0.005011 -0.000059 -0.000358 -0.035643 8 H -0.000019 -0.000189 0.000100 -0.000030 -0.000157 0.002318 9 H 0.000595 0.000019 0.002317 0.000197 -0.000157 0.000100 10 H -0.002447 -0.000145 -0.035640 0.000563 -0.000357 0.005010 11 H -0.037342 -0.008950 -0.004650 0.000057 -0.000004 0.001408 12 H -0.010915 -0.037342 0.000212 0.000001 0.000002 0.003857 13 H 0.590345 0.004491 0.003857 -0.000063 0.000002 0.000212 14 H 0.004491 0.608067 0.001407 0.000001 -0.000004 -0.004649 15 C 0.003857 0.001407 4.900738 0.239112 -0.054769 0.324471 16 O -0.000063 0.000001 0.239112 8.276417 0.254594 -0.036106 17 C 0.000002 -0.000004 -0.054769 0.254594 4.664956 -0.054767 18 C 0.000212 -0.004649 0.324471 -0.036106 -0.054767 4.900726 19 H -0.000217 -0.000350 0.365936 -0.042977 0.006334 -0.032274 20 H 0.000002 -0.000003 0.000786 -0.049130 0.353345 0.000783 21 H 0.000000 0.000000 0.003499 -0.033412 0.363672 0.003501 22 H 0.000020 0.005100 -0.032271 0.002221 0.006335 0.365940 23 O 0.000001 0.000057 -0.036112 -0.048511 0.254602 0.239118 19 20 21 22 23 1 C 0.002812 0.002877 -0.000393 -0.057030 -0.050866 2 C 0.000678 0.001989 0.000436 0.005473 0.005852 3 C 0.005474 0.001985 0.000436 0.000679 -0.001085 4 C -0.057027 0.002877 -0.000393 0.002811 0.000027 5 C 0.000329 -0.000109 0.000013 0.000281 0.000216 6 C 0.000281 -0.000109 0.000013 0.000329 0.002987 7 H -0.000145 0.000106 -0.000002 -0.003873 0.000563 8 H 0.000017 0.000419 -0.000003 -0.000168 0.000197 9 H -0.000168 0.000418 -0.000003 0.000017 -0.000030 10 H -0.003874 0.000105 -0.000002 -0.000145 -0.000059 11 H 0.005100 -0.000003 0.000000 -0.000351 0.000001 12 H 0.000020 0.000002 0.000000 -0.000217 -0.000063 13 H -0.000217 0.000002 0.000000 0.000020 0.000001 14 H -0.000350 -0.000003 0.000000 0.005100 0.000057 15 C 0.365936 0.000786 0.003499 -0.032271 -0.036112 16 O -0.042977 -0.049130 -0.033412 0.002221 -0.048511 17 C 0.006334 0.353345 0.363672 0.006335 0.254602 18 C -0.032274 0.000783 0.003501 0.365940 0.239118 19 H 0.615813 -0.000475 0.000140 -0.004906 0.002221 20 H -0.000475 0.656816 -0.058016 -0.000475 -0.049124 21 H 0.000140 -0.058016 0.608322 0.000140 -0.033413 22 H -0.004906 -0.000475 0.000140 0.615810 -0.042977 23 O 0.002221 -0.049124 -0.033413 -0.042977 8.276390 Mulliken charges: 1 1 C -0.143833 2 C -0.115235 3 C -0.115221 4 C -0.143828 5 C -0.274512 6 C -0.274510 7 H 0.131513 8 H 0.133435 9 H 0.133435 10 H 0.131512 11 H 0.134996 12 H 0.144015 13 H 0.144015 14 H 0.134997 15 C 0.127841 16 O -0.520001 17 C 0.208617 18 C 0.127843 19 H 0.137258 20 H 0.134933 21 H 0.145466 22 H 0.137259 23 O -0.519992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012320 2 C 0.018199 3 C 0.018214 4 C -0.012316 5 C 0.004499 6 C 0.004502 15 C 0.265099 16 O -0.520001 17 C 0.489015 18 C 0.265101 23 O -0.519992 Electronic spatial extent (au): = 1341.4396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7061 Y= 0.0001 Z= 0.1962 Tot= 1.7174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1534 YY= -66.7133 ZZ= -61.9968 XY= 0.0000 XZ= 2.0690 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1989 YY= -1.7588 ZZ= 2.9577 XY= 0.0000 XZ= 2.0690 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7806 YYY= -0.0005 ZZZ= -1.9849 XYY= -6.9836 XXY= -0.0008 XXZ= 3.5900 XZZ= 5.4086 YZZ= 0.0003 YYZ= 1.8681 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7463 YYYY= -449.8680 ZZZZ= -349.8522 XXXY= -0.0011 XXXZ= 5.3116 YYYX= 0.0019 YYYZ= -0.0014 ZZZX= -2.1372 ZZZY= 0.0002 XXYY= -251.3960 XXZZ= -221.3043 YYZZ= -127.8320 XXYZ= 0.0005 YYXZ= -1.2539 ZZXY= -0.0010 N-N= 6.734259131343D+02 E-N=-2.512070734665D+03 KE= 4.958028093349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143383 29.026958 2 O -19.143377 29.026856 3 O -10.270609 15.889598 4 O -10.239833 15.887615 5 O -10.239653 15.895895 6 O -10.194620 15.894945 7 O -10.194592 15.886116 8 O -10.189191 15.882903 9 O -10.189000 15.889558 10 O -10.184173 15.875337 11 O -10.183337 15.888554 12 O -1.062304 2.255744 13 O -0.975059 2.721602 14 O -0.862054 1.367316 15 O -0.749315 1.503039 16 O -0.749016 1.588172 17 O -0.740855 1.500452 18 O -0.635639 1.702996 19 O -0.608712 1.633428 20 O -0.593040 1.371605 21 O -0.591999 1.505002 22 O -0.525716 0.966625 23 O -0.496550 1.162319 24 O -0.496074 1.535618 25 O -0.476915 1.404634 26 O -0.461073 1.153613 27 O -0.430355 1.516071 28 O -0.424525 1.176464 29 O -0.412459 1.269249 30 O -0.399824 1.305345 31 O -0.388162 1.491475 32 O -0.380015 1.268756 33 O -0.375244 1.496482 34 O -0.349136 1.575598 35 O -0.341689 1.546191 36 O -0.317056 2.237454 37 O -0.306494 1.453973 38 O -0.304428 1.567124 39 O -0.263305 1.625425 40 O -0.254038 2.189405 41 O -0.232298 1.765894 42 V 0.014655 1.386315 43 V 0.076410 0.914703 44 V 0.090380 1.349983 45 V 0.118452 0.915380 46 V 0.120946 1.817220 47 V 0.138018 1.108321 48 V 0.138627 1.076370 49 V 0.140898 1.175075 50 V 0.159234 1.440241 51 V 0.160341 1.268302 52 V 0.164352 1.640272 53 V 0.181109 1.309816 54 V 0.183452 1.195375 55 V 0.193301 1.293612 56 V 0.203026 1.864209 57 V 0.209772 1.606617 58 V 0.220324 1.616188 59 V 0.225138 1.274861 60 V 0.232661 2.130595 61 V 0.239160 1.404545 62 V 0.253661 1.723563 63 V 0.287110 2.017520 64 V 0.305842 2.091085 65 V 0.343198 1.933126 66 V 0.408037 2.409899 67 V 0.412394 1.919067 68 V 0.482743 1.607611 69 V 0.506958 2.122409 70 V 0.526590 1.947073 71 V 0.533425 1.863096 72 V 0.535200 2.536008 73 V 0.560570 2.158740 74 V 0.565131 2.150109 75 V 0.580684 1.931190 76 V 0.598617 2.466580 77 V 0.604581 2.211991 78 V 0.615488 2.524637 79 V 0.636346 2.137592 80 V 0.642309 2.751926 81 V 0.655595 2.567444 82 V 0.685633 2.595816 83 V 0.686648 2.198865 84 V 0.706727 2.309827 85 V 0.730986 2.093320 86 V 0.748710 2.239141 87 V 0.792508 2.422593 88 V 0.804236 2.459462 89 V 0.819106 2.390677 90 V 0.821386 2.792940 91 V 0.840749 2.596812 92 V 0.842292 2.616844 93 V 0.850296 2.702228 94 V 0.852730 2.619183 95 V 0.859689 2.395897 96 V 0.867689 2.727228 97 V 0.885337 2.435803 98 V 0.891058 2.855590 99 V 0.900763 2.620487 100 V 0.915175 2.574348 101 V 0.933399 2.636452 102 V 0.947346 2.710946 103 V 0.952839 2.742662 104 V 0.972244 2.646031 105 V 0.983398 2.472548 106 V 1.016685 2.588853 107 V 1.062564 2.431523 108 V 1.108961 2.953670 109 V 1.115771 2.581981 110 V 1.144395 2.617815 111 V 1.173009 2.460117 112 V 1.190627 2.700177 113 V 1.213612 2.298737 114 V 1.262722 2.376160 115 V 1.282984 2.652476 116 V 1.303549 2.449407 117 V 1.394105 2.985867 118 V 1.394248 2.856061 119 V 1.478182 2.625502 120 V 1.489909 2.640362 121 V 1.509264 2.693688 122 V 1.585386 2.838708 123 V 1.621980 2.816913 124 V 1.643406 2.805965 125 V 1.684803 2.915529 126 V 1.704400 2.920842 127 V 1.708144 3.022599 128 V 1.710756 3.001830 129 V 1.749013 3.081690 130 V 1.752875 3.012394 131 V 1.760348 3.012329 132 V 1.804269 3.119671 133 V 1.827218 3.129038 134 V 1.830311 3.007399 135 V 1.863288 3.133813 136 V 1.867590 3.529069 137 V 1.921871 3.403089 138 V 1.954426 3.383564 139 V 1.962574 3.270995 140 V 1.965904 3.687008 141 V 1.984661 3.646868 142 V 2.026467 3.626855 143 V 2.033206 3.578036 144 V 2.059650 3.697618 145 V 2.061245 3.435387 146 V 2.101088 3.471427 147 V 2.103522 3.448332 148 V 2.135405 3.676629 149 V 2.209535 3.849069 150 V 2.220008 3.608369 151 V 2.227735 3.693797 152 V 2.240444 3.931507 153 V 2.270750 3.666387 154 V 2.290136 3.603333 155 V 2.300682 3.686000 156 V 2.360668 3.795639 157 V 2.393662 3.832322 158 V 2.404790 3.767045 159 V 2.435912 3.868945 160 V 2.438733 3.878809 161 V 2.468053 3.905467 162 V 2.477892 3.933420 163 V 2.542278 4.019829 164 V 2.594188 4.087574 165 V 2.614542 4.250456 166 V 2.657463 4.208813 167 V 2.663084 4.129423 168 V 2.693790 4.168860 169 V 2.695745 4.199920 170 V 2.700912 4.188296 171 V 2.748108 4.372128 172 V 2.776063 4.305936 173 V 2.842172 4.448654 174 V 2.868870 4.656315 175 V 2.892183 4.605704 176 V 2.927104 4.640438 177 V 2.974184 4.520307 178 V 3.134845 5.056662 179 V 4.000878 10.711826 180 V 4.173459 10.585644 181 V 4.180517 10.210406 182 V 4.268642 10.215473 183 V 4.300144 10.339908 184 V 4.429696 10.541712 185 V 4.431980 10.746276 186 V 4.564375 10.571749 187 V 4.566319 10.657329 188 V 4.719086 11.136500 189 V 4.982377 11.915074 Total kinetic energy from orbitals= 4.958028093349D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145371 0.001541304 -0.004368803 2 6 0.000444825 -0.003019244 -0.006773421 3 6 0.000436867 0.003018282 -0.006774182 4 6 -0.001141833 -0.001539251 -0.004369867 5 6 -0.008725631 -0.008365858 -0.000683585 6 6 -0.008724896 0.008367225 -0.000677371 7 1 0.000211352 -0.008752860 -0.001315664 8 1 0.000525449 -0.000150209 0.007337690 9 1 0.000525791 0.000148877 0.007337617 10 1 0.000214348 0.008753101 -0.001313169 11 1 0.001663292 0.000833813 0.002906624 12 1 0.005075705 -0.001274291 -0.003090593 13 1 0.005075515 0.001275838 -0.003089774 14 1 0.001665186 -0.000834843 0.002904574 15 6 0.013401401 -0.006362103 0.003685881 16 8 0.002101623 0.012024783 0.005356231 17 6 -0.020023066 -0.000002760 -0.023102211 18 6 0.013402740 0.006358511 0.003678896 19 1 -0.006648530 0.005531447 0.005126301 20 1 0.007760256 0.000002145 -0.001547983 21 1 -0.001548745 0.000000302 0.008282227 22 1 -0.006646292 -0.005533621 0.005127668 23 8 0.002100016 -0.012020589 0.005362915 ------------------------------------------------------------------- Cartesian Forces: Max 0.023102211 RMS 0.006488444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013940531 RMS 0.002957937 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 --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20529 0.23539 0.24177 Eigenvalues --- 0.25531 0.25754 0.27100 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33013 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33381 0.33779 Eigenvalues --- 0.33872 0.35851 0.36051 0.36215 0.36215 Eigenvalues --- 0.39019 0.39108 0.50956 RFO step: Lambda=-7.61246567D-03 EMin= 3.63942461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03205553 RMS(Int)= 0.00079949 Iteration 2 RMS(Cart)= 0.00077191 RMS(Int)= 0.00031614 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 -0.00007 0.00000 -0.00159 -0.00173 2.85997 R2 2.93754 0.00090 0.00000 0.00463 0.00462 2.94217 R3 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R4 2.93522 -0.00280 0.00000 -0.01012 -0.01000 2.92522 R5 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R6 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R7 2.86170 -0.00007 0.00000 -0.00160 -0.00174 2.85996 R8 2.03747 0.00584 0.00000 0.01578 0.01578 2.05325 R9 2.93753 0.00090 0.00000 0.00464 0.00463 2.94216 R10 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R11 2.93522 -0.00280 0.00000 -0.01012 -0.01000 2.92522 R12 2.92250 0.00292 0.00000 0.01427 0.01425 2.93675 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R17 2.72869 -0.00600 0.00000 -0.01527 -0.01531 2.71338 R18 2.94545 -0.00408 0.00000 -0.01632 -0.01614 2.92932 R19 2.09027 -0.00681 0.00000 -0.02016 -0.02016 2.07012 R20 2.72091 -0.01394 0.00000 -0.03392 -0.03378 2.68713 R21 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R22 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06511 R23 2.72090 -0.01394 0.00000 -0.03392 -0.03378 2.68712 R24 2.09028 -0.00681 0.00000 -0.02016 -0.02016 2.07012 R25 2.72868 -0.00600 0.00000 -0.01526 -0.01531 2.71337 A1 1.87242 0.00143 0.00000 0.01369 0.01369 1.88611 A2 1.95859 0.00058 0.00000 0.00292 0.00283 1.96141 A3 1.90119 -0.00118 0.00000 0.00103 0.00109 1.90228 A4 1.94971 -0.00169 0.00000 -0.01088 -0.01086 1.93885 A5 1.85043 0.00147 0.00000 0.00688 0.00677 1.85721 A6 1.92727 -0.00052 0.00000 -0.01256 -0.01264 1.91463 A7 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A8 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A9 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A10 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A11 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A12 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A13 1.87246 0.00143 0.00000 0.01367 0.01368 1.88614 A14 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A15 1.90114 -0.00118 0.00000 0.00104 0.00111 1.90225 A16 1.94969 -0.00169 0.00000 -0.01087 -0.01084 1.93884 A17 1.85044 0.00147 0.00000 0.00689 0.00678 1.85722 A18 1.92729 -0.00052 0.00000 -0.01257 -0.01264 1.91464 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92603 -0.00037 0.00000 -0.01058 -0.01062 1.91541 A21 1.90653 0.00021 0.00000 0.00169 0.00174 1.90827 A22 1.93435 0.00067 0.00000 0.00216 0.00204 1.93639 A23 1.92455 0.00121 0.00000 0.01306 0.01300 1.93754 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.91811 -0.00160 0.00000 -0.01081 -0.01082 1.90729 A26 1.90652 0.00021 0.00000 0.00168 0.00174 1.90825 A27 1.92606 -0.00037 0.00000 -0.01059 -0.01063 1.91543 A28 1.92453 0.00121 0.00000 0.01307 0.01301 1.93754 A29 1.93436 0.00067 0.00000 0.00215 0.00203 1.93639 A30 1.85322 -0.00006 0.00000 0.00517 0.00513 1.85834 A31 1.94874 0.00295 0.00000 0.03692 0.03682 1.98556 A32 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A33 1.95564 -0.00292 0.00000 -0.03975 -0.04120 1.91444 A34 1.83191 -0.00147 0.00000 0.00238 0.00213 1.83405 A35 1.81354 0.00193 0.00000 0.04130 0.04209 1.85563 A36 1.99416 -0.00023 0.00000 -0.02973 -0.03105 1.96310 A37 1.90015 -0.00069 0.00000 -0.01050 -0.01027 1.88988 A38 1.91518 0.00089 0.00000 0.00916 0.00889 1.92407 A39 1.87252 0.00106 0.00000 0.01730 0.01663 1.88915 A40 1.85511 0.00452 0.00000 0.02613 0.02580 1.88091 A41 2.02535 -0.00739 0.00000 -0.07089 -0.07087 1.95448 A42 1.91522 0.00088 0.00000 0.00913 0.00886 1.92408 A43 1.87250 0.00106 0.00000 0.01730 0.01663 1.88913 A44 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A45 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A46 1.94881 0.00295 0.00000 0.03689 0.03679 1.98560 A47 1.99416 -0.00023 0.00000 -0.02974 -0.03105 1.96311 A48 1.83190 -0.00147 0.00000 0.00239 0.00215 1.83404 A49 1.81352 0.00193 0.00000 0.04130 0.04209 1.85561 A50 1.90014 -0.00069 0.00000 -0.01051 -0.01027 1.88987 D1 1.00627 0.00105 0.00000 0.00763 0.00767 1.01394 D2 -2.13553 0.00099 0.00000 0.00979 0.00984 -2.12569 D3 -3.12907 0.00028 0.00000 0.00528 0.00535 -3.12371 D4 0.01232 0.00022 0.00000 0.00745 0.00752 0.01984 D5 -0.98949 -0.00082 0.00000 -0.00800 -0.00803 -0.99752 D6 2.15190 -0.00089 0.00000 -0.00583 -0.00587 2.14603 D7 -0.95551 -0.00018 0.00000 -0.00517 -0.00522 -0.96074 D8 1.15804 0.00044 0.00000 0.00525 0.00512 1.16316 D9 -3.09399 0.00029 0.00000 0.00643 0.00625 -3.08774 D10 -3.10883 -0.00081 0.00000 -0.01125 -0.01112 -3.11995 D11 -0.99528 -0.00019 0.00000 -0.00082 -0.00077 -0.99605 D12 1.03588 -0.00034 0.00000 0.00035 0.00035 1.03623 D13 1.07403 -0.00014 0.00000 0.00586 0.00608 1.08011 D14 -3.09561 0.00048 0.00000 0.01628 0.01643 -3.07918 D15 -1.06445 0.00033 0.00000 0.01746 0.01755 -1.04690 D16 0.93846 0.00086 0.00000 0.00918 0.00914 0.94760 D17 -3.11081 -0.00161 0.00000 -0.06359 -0.06293 3.10944 D18 -1.08459 0.00085 0.00000 -0.01341 -0.01354 -1.09814 D19 -1.07156 -0.00100 0.00000 -0.01073 -0.01088 -1.08243 D20 1.16236 -0.00346 0.00000 -0.08350 -0.08295 1.07941 D21 -3.09461 -0.00101 0.00000 -0.03331 -0.03356 -3.12817 D22 3.09678 0.00044 0.00000 0.00525 0.00513 3.10191 D23 -0.95250 -0.00202 0.00000 -0.06752 -0.06694 -1.01944 D24 1.07372 0.00043 0.00000 -0.01734 -0.01755 1.05617 D25 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D26 3.14139 -0.00007 0.00000 0.00234 0.00226 -3.13954 D27 -3.14139 0.00007 0.00000 -0.00232 -0.00224 3.13956 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -1.00622 -0.00105 0.00000 -0.00768 -0.00773 -1.01395 D30 3.12912 -0.00029 0.00000 -0.00534 -0.00542 3.12370 D31 0.98954 0.00082 0.00000 0.00795 0.00798 0.99752 D32 2.13555 -0.00099 0.00000 -0.00980 -0.00984 2.12570 D33 -0.01230 -0.00022 0.00000 -0.00746 -0.00753 -0.01983 D34 -2.15188 0.00089 0.00000 0.00583 0.00587 -2.14601 D35 0.95540 0.00018 0.00000 0.00519 0.00524 0.96064 D36 3.09385 -0.00029 0.00000 -0.00640 -0.00622 3.08763 D37 -1.15818 -0.00044 0.00000 -0.00522 -0.00510 -1.16328 D38 3.10873 0.00081 0.00000 0.01125 0.01112 3.11986 D39 -1.03600 0.00034 0.00000 -0.00034 -0.00033 -1.03634 D40 0.99515 0.00019 0.00000 0.00084 0.00079 0.99594 D41 -1.07411 0.00014 0.00000 -0.00585 -0.00608 -1.08019 D42 1.06434 -0.00033 0.00000 -0.01744 -0.01753 1.04680 D43 3.09549 -0.00048 0.00000 -0.01626 -0.01641 3.07908 D44 1.08445 -0.00085 0.00000 0.01340 0.01354 1.09799 D45 -0.93858 -0.00086 0.00000 -0.00919 -0.00915 -0.94773 D46 3.11067 0.00161 0.00000 0.06359 0.06294 -3.10957 D47 3.09450 0.00101 0.00000 0.03330 0.03354 3.12804 D48 1.07146 0.00100 0.00000 0.01071 0.01086 1.08232 D49 -1.16247 0.00346 0.00000 0.08349 0.08294 -1.07952 D50 -1.07385 -0.00043 0.00000 0.01734 0.01755 -1.05630 D51 -3.09689 -0.00044 0.00000 -0.00524 -0.00513 -3.10202 D52 0.95237 0.00202 0.00000 0.06753 0.06695 1.01932 D53 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D54 -2.10262 -0.00001 0.00000 -0.00349 -0.00342 -2.10605 D55 2.13363 -0.00110 0.00000 -0.01925 -0.01924 2.11439 D56 -2.13345 0.00110 0.00000 0.01923 0.01922 -2.11423 D57 2.04704 0.00109 0.00000 0.01575 0.01580 2.06284 D58 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D59 2.10280 0.00001 0.00000 0.00348 0.00341 2.10621 D60 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D61 -2.04683 -0.00109 0.00000 -0.01577 -0.01582 -2.06265 D62 -1.81368 -0.00153 0.00000 -0.03110 -0.03121 -1.84489 D63 0.25904 -0.00073 0.00000 -0.01452 -0.01425 0.24480 D64 2.35836 -0.00077 0.00000 -0.02819 -0.02896 2.32940 D65 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D66 -2.21225 0.00402 0.00000 0.07971 0.07936 -2.13288 D67 2.09595 0.00271 0.00000 0.04314 0.04300 2.13895 D68 -2.09572 -0.00271 0.00000 -0.04315 -0.04302 -2.13874 D69 1.97514 0.00131 0.00000 0.03655 0.03634 2.01148 D70 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D71 2.21244 -0.00402 0.00000 -0.07971 -0.07937 2.13308 D72 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D73 -1.97487 -0.00131 0.00000 -0.03658 -0.03637 -2.01124 D74 1.64432 0.00378 0.00000 0.04774 0.04791 1.69222 D75 -2.42439 -0.00415 0.00000 -0.02302 -0.02343 -2.44782 D76 -0.42546 -0.00030 0.00000 0.01723 0.01706 -0.40840 D77 0.42557 0.00030 0.00000 -0.01725 -0.01708 0.40849 D78 -1.64418 -0.00379 0.00000 -0.04778 -0.04794 -1.69213 D79 2.42450 0.00415 0.00000 0.02301 0.02342 2.44792 D80 1.81346 0.00154 0.00000 0.03112 0.03124 1.84470 D81 -0.25929 0.00073 0.00000 0.01455 0.01428 -0.24501 D82 -2.35860 0.00077 0.00000 0.02822 0.02899 -2.32961 Item Value Threshold Converged? Maximum Force 0.013941 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178932 0.001800 NO RMS Displacement 0.032092 0.001200 NO Predicted change in Energy=-4.147167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729479 1.291094 0.110583 2 6 0 -0.621872 0.667806 1.485501 3 6 0 -0.621926 -0.668075 1.485387 4 6 0 -0.729554 -1.291118 0.110361 5 6 0 -2.041707 -0.776946 -0.551379 6 6 0 -2.041693 0.777117 -0.551192 7 1 0 -0.708540 2.383630 0.145996 8 1 0 -0.554170 1.290143 2.373573 9 1 0 -0.554273 -1.290571 2.373352 10 1 0 -0.708692 -2.383661 0.145588 11 1 0 -2.119935 -1.169297 -1.573715 12 1 0 -2.903201 1.169731 -0.000865 13 1 0 -2.903276 -1.169679 -0.001233 14 1 0 -2.120008 1.169720 -1.573423 15 6 0 0.435101 -0.775034 -0.769081 16 8 0 1.734568 -1.148696 -0.285913 17 6 0 2.343720 0.000011 0.289764 18 6 0 0.435099 0.775093 -0.769007 19 1 0 0.349589 -1.193803 -1.777719 20 1 0 2.201967 0.000034 1.374985 21 1 0 3.401523 -0.000008 0.015383 22 1 0 0.349476 1.193966 -1.777591 23 8 0 1.734623 1.148707 -0.285971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.395829 1.335881 0.000000 4 C 2.582213 2.395827 1.513428 0.000000 5 C 2.537110 2.872650 2.485165 1.556926 0.000000 6 C 1.556928 2.485147 2.872624 2.537115 1.554063 7 H 1.093310 2.178495 3.333823 3.674981 3.500416 8 H 2.269770 1.086536 2.151298 3.437412 3.878269 9 H 3.437414 2.151299 1.086536 2.269770 3.321193 10 H 3.674981 3.333820 2.178492 1.093310 2.200961 11 H 3.289947 3.870134 3.442871 2.187261 1.097829 12 H 2.179958 2.768695 3.284919 3.285253 2.198815 13 H 3.285316 3.285046 2.768790 2.179969 1.095080 14 H 2.187277 3.442869 3.870150 3.290017 2.200048 15 C 2.529613 2.877866 2.492263 1.547961 2.486358 16 O 3.490174 3.462715 2.986899 2.499843 3.803804 17 C 3.338196 3.266569 3.266636 3.338295 4.532456 18 C 1.547959 2.492288 2.877904 2.529611 2.930999 19 H 3.302240 3.880454 3.445009 2.176893 2.719554 20 H 3.443679 2.903825 2.903951 3.443859 4.724758 21 H 4.329109 4.335312 4.335363 4.329178 5.527531 22 H 2.176874 3.445016 3.880444 3.302168 3.332544 23 O 2.499865 2.987047 3.462908 3.490271 4.247263 6 7 8 9 10 6 C 0.000000 7 H 2.200966 0.000000 8 H 3.321170 2.486291 0.000000 9 H 3.878235 4.299380 2.580714 0.000000 10 H 3.500416 4.767292 4.299376 2.486287 0.000000 11 H 2.200046 4.191984 4.907295 4.247981 2.534224 12 H 1.095081 2.512301 3.342215 4.148187 4.178985 13 H 2.198817 4.179061 4.148340 3.342317 2.512271 14 H 1.097828 2.534210 4.247956 4.907300 4.192056 15 C 2.931067 3.481729 3.888430 3.334595 2.175446 16 O 4.247266 4.316555 4.273070 3.511497 2.771435 17 C 4.532432 3.875384 3.795322 3.795432 3.875551 18 C 2.486352 2.175438 3.334627 3.888476 3.481734 19 H 3.332734 4.197421 4.921381 4.249437 2.496964 20 H 4.724686 3.957650 3.202788 3.203007 3.957948 21 H 5.527524 4.753042 4.782579 4.782665 4.753169 22 H 2.719468 2.496975 4.249470 4.921384 4.197351 23 O 3.803811 2.771403 3.511660 4.273303 4.316672 11 12 13 14 15 11 H 0.000000 12 H 2.925476 0.000000 13 H 1.756793 2.339411 0.000000 14 H 2.339017 1.756795 2.925420 0.000000 15 C 2.707598 3.939102 3.448201 3.310229 0.000000 16 O 4.063994 5.192808 4.646620 4.678727 1.435858 17 C 4.976349 5.383576 5.383662 4.976400 2.316177 18 C 3.310046 3.448192 3.939081 2.707654 1.550127 19 H 2.478057 4.395923 3.706428 3.424454 1.095459 20 H 5.361063 5.415154 5.415321 5.361039 2.884365 21 H 5.863358 6.412339 6.412401 5.863435 3.164761 22 H 3.424116 3.706379 4.395755 2.478028 2.213907 23 O 4.678572 4.646626 5.192889 4.064007 2.371272 16 17 18 19 20 16 O 0.000000 17 C 1.421969 0.000000 18 C 2.371279 2.316157 0.000000 19 H 2.036096 3.110665 2.213903 0.000000 20 H 2.072830 1.094440 2.884309 3.846569 0.000000 21 H 2.046705 1.092809 3.164762 3.735594 1.813133 22 H 3.103490 3.110707 1.095458 2.387770 3.846548 23 O 2.297403 1.421961 1.435852 3.103383 2.072833 21 22 23 21 H 0.000000 22 H 3.735683 0.000000 23 O 2.046684 2.036077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.730716 1.291098 0.103861 2 6 0 -0.631313 0.667798 1.479391 3 6 0 -0.631373 -0.668082 1.479267 4 6 0 -0.730803 -1.291115 0.103619 5 6 0 -2.038984 -0.776931 -0.565929 6 6 0 -2.038963 0.777131 -0.565731 7 1 0 -0.709983 2.383633 0.139405 8 1 0 -0.568904 1.290129 2.367855 9 1 0 -0.569018 -1.290585 2.367615 10 1 0 -0.710156 -2.383659 0.138963 11 1 0 -2.111116 -1.169275 -1.588716 12 1 0 -2.903735 1.169746 -0.020548 13 1 0 -2.903819 -1.169664 -0.020933 14 1 0 -2.111180 1.169742 -1.588408 15 6 0 0.439078 -0.775030 -0.768859 16 8 0 1.735639 -1.148702 -0.277954 17 6 0 2.341353 -0.000003 0.301354 18 6 0 0.439084 0.775097 -0.768773 19 1 0 0.359580 -1.193792 -1.777991 20 1 0 2.193132 0.000013 1.385710 21 1 0 3.400774 -0.000025 0.033286 22 1 0 0.359478 1.193977 -1.777848 23 8 0 1.735706 1.148700 -0.277995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392140 1.1590048 1.0566704 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1472441199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000004 0.003132 0.000002 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294861 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 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 -0.000113458 0.000417000 0.000885881 2 6 0.000052878 0.003885127 -0.001275201 3 6 0.000052085 -0.003884680 -0.001276299 4 6 -0.000112546 -0.000416741 0.000885907 5 6 -0.000729903 -0.001048884 -0.000626947 6 6 -0.000729517 0.001049131 -0.000624936 7 1 -0.000084840 0.000380187 -0.000025187 8 1 0.000086679 -0.001079444 0.000857469 9 1 0.000087000 0.001079417 0.000857724 10 1 -0.000084237 -0.000380242 -0.000025484 11 1 0.000553064 0.000229191 0.000030749 12 1 0.000693319 -0.000213464 0.000186999 13 1 0.000693658 0.000213180 0.000187684 14 1 0.000553974 -0.000229165 0.000030506 15 6 0.005339317 -0.002323814 0.001619287 16 8 -0.003072950 0.005431946 0.001056076 17 6 -0.007305183 -0.000001554 -0.008425801 18 6 0.005339129 0.002323784 0.001616103 19 1 -0.001180412 0.000407823 -0.000774146 20 1 0.002039609 -0.000000054 0.002532490 21 1 0.002176537 -0.000000740 0.002022995 22 1 -0.001179914 -0.000408604 -0.000774176 23 8 -0.003074290 -0.005429400 0.001058307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425801 RMS 0.002241392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005069734 RMS 0.000916585 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3735D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08370 0.08822 0.09278 0.09753 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20624 0.23440 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28053 Eigenvalues --- 0.30105 0.32001 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33834 Eigenvalues --- 0.34374 0.34772 0.35911 0.36215 0.36248 Eigenvalues --- 0.38994 0.39052 0.51772 RFO step: Lambda=-5.08942741D-04 EMin= 3.65918322D-03 Quartic linear search produced a step of 0.16904. Iteration 1 RMS(Cart)= 0.00718951 RMS(Int)= 0.00008103 Iteration 2 RMS(Cart)= 0.00004969 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R2 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R3 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R4 2.92522 -0.00016 -0.00169 0.00065 -0.00102 2.92420 R5 2.52445 0.00257 -0.00175 0.00619 0.00438 2.52883 R6 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R7 2.85996 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R8 2.05325 0.00009 0.00267 -0.00136 0.00131 2.05456 R9 2.94216 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R10 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R11 2.92522 -0.00016 -0.00169 0.00065 -0.00102 2.92420 R12 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.71338 -0.00507 -0.00259 -0.01319 -0.01579 2.69759 R18 2.92932 0.00012 -0.00273 0.00527 0.00254 2.93186 R19 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R20 2.68713 -0.00398 -0.00571 -0.00942 -0.01508 2.67205 R21 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R22 2.06511 0.00160 -0.00175 0.00659 0.00484 2.06995 R23 2.68712 -0.00398 -0.00571 -0.00941 -0.01507 2.67204 R24 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69758 A1 1.88611 0.00029 0.00231 0.00021 0.00251 1.88862 A2 1.96141 -0.00001 0.00048 0.00272 0.00317 1.96459 A3 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A4 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93877 A5 1.85721 -0.00085 0.00115 -0.00792 -0.00680 1.85041 A6 1.91463 0.00035 -0.00214 0.00408 0.00193 1.91656 A7 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A8 2.10724 0.00143 0.00510 0.00593 0.01102 2.11826 A9 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A10 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A11 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A12 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A13 1.88614 0.00029 0.00231 0.00020 0.00250 1.88864 A14 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A15 1.90225 -0.00003 0.00019 -0.00153 -0.00133 1.90092 A16 1.93884 0.00019 -0.00183 0.00175 -0.00008 1.93876 A17 1.85722 -0.00085 0.00115 -0.00792 -0.00680 1.85041 A18 1.91464 0.00035 -0.00214 0.00408 0.00192 1.91657 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.91541 -0.00019 -0.00180 -0.00203 -0.00383 1.91157 A21 1.90827 -0.00025 0.00029 -0.00370 -0.00340 1.90487 A22 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A23 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93872 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.90729 0.00017 -0.00183 0.00313 0.00130 1.90859 A26 1.90825 -0.00025 0.00029 -0.00370 -0.00339 1.90486 A27 1.91543 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.98556 0.00004 0.00622 -0.00610 0.00011 1.98567 A32 1.91067 0.00037 -0.00060 0.00248 0.00185 1.91252 A33 1.91444 -0.00036 -0.00696 0.00026 -0.00698 1.90746 A34 1.83405 -0.00064 0.00036 -0.00259 -0.00229 1.83176 A35 1.85563 0.00078 0.00711 0.00760 0.01487 1.87050 A36 1.96310 -0.00019 -0.00525 -0.00184 -0.00732 1.95578 A37 1.88988 0.00049 -0.00174 0.00336 0.00168 1.89157 A38 1.92407 0.00046 0.00150 0.00396 0.00537 1.92944 A39 1.88915 0.00061 0.00281 0.00613 0.00876 1.89791 A40 1.88091 0.00036 0.00436 0.00001 0.00429 1.88520 A41 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92304 A42 1.92408 0.00046 0.00150 0.00397 0.00537 1.92945 A43 1.88913 0.00061 0.00281 0.00614 0.00877 1.89790 A44 1.91067 0.00037 -0.00061 0.00247 0.00185 1.91252 A45 1.91442 -0.00036 -0.00696 0.00026 -0.00697 1.90744 A46 1.98560 0.00004 0.00622 -0.00611 0.00011 1.98570 A47 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A48 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A49 1.85561 0.00078 0.00711 0.00761 0.01488 1.87048 A50 1.88987 0.00049 -0.00174 0.00337 0.00169 1.89156 D1 1.01394 -0.00042 0.00130 -0.00601 -0.00471 1.00923 D2 -2.12569 -0.00044 0.00166 -0.00702 -0.00536 -2.13104 D3 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D4 0.01984 0.00001 0.00127 -0.00288 -0.00159 0.01825 D5 -0.99752 0.00044 -0.00136 0.00402 0.00267 -0.99486 D6 2.14603 0.00042 -0.00099 0.00302 0.00202 2.14806 D7 -0.96074 0.00027 -0.00088 0.00562 0.00473 -0.95601 D8 1.16316 0.00021 0.00087 0.00401 0.00485 1.16802 D9 -3.08774 0.00032 0.00106 0.00675 0.00778 -3.07996 D10 -3.11995 -0.00004 -0.00188 0.00093 -0.00092 -3.12087 D11 -0.99605 -0.00010 -0.00013 -0.00067 -0.00079 -0.99684 D12 1.03623 0.00001 0.00006 0.00207 0.00213 1.03836 D13 1.08011 -0.00006 0.00103 -0.00015 0.00092 1.08102 D14 -3.07918 -0.00012 0.00278 -0.00176 0.00104 -3.07814 D15 -1.04690 0.00000 0.00297 0.00098 0.00397 -1.04293 D16 0.94760 -0.00020 0.00155 -0.00412 -0.00258 0.94502 D17 3.10944 -0.00043 -0.01064 -0.00460 -0.01512 3.09433 D18 -1.09814 0.00033 -0.00229 0.00129 -0.00102 -1.09915 D19 -1.08243 -0.00008 -0.00184 0.00060 -0.00127 -1.08370 D20 1.07941 -0.00031 -0.01402 0.00012 -0.01380 1.06560 D21 -3.12817 0.00045 -0.00567 0.00601 0.00030 -3.12788 D22 3.10191 0.00000 0.00087 0.00090 0.00175 3.10366 D23 -1.01944 -0.00024 -0.01132 0.00042 -0.01078 -1.03022 D24 1.05617 0.00052 -0.00297 0.00631 0.00331 1.05948 D25 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D26 -3.13954 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D27 3.13956 0.00002 -0.00038 0.00105 0.00068 3.14024 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.01395 0.00042 -0.00131 0.00604 0.00472 -1.00923 D30 3.12370 -0.00002 -0.00092 0.00189 0.00096 3.12466 D31 0.99752 -0.00044 0.00135 -0.00400 -0.00266 0.99486 D32 2.12570 0.00044 -0.00166 0.00702 0.00535 2.13106 D33 -0.01983 -0.00001 -0.00127 0.00288 0.00159 -0.01824 D34 -2.14601 -0.00042 0.00099 -0.00302 -0.00203 -2.14804 D35 0.96064 -0.00027 0.00089 -0.00559 -0.00470 0.95594 D36 3.08763 -0.00032 -0.00105 -0.00672 -0.00774 3.07988 D37 -1.16328 -0.00021 -0.00086 -0.00398 -0.00482 -1.16810 D38 3.11986 0.00004 0.00188 -0.00090 0.00095 3.12081 D39 -1.03634 -0.00001 -0.00006 -0.00203 -0.00209 -1.03843 D40 0.99594 0.00011 0.00013 0.00071 0.00083 0.99677 D41 -1.08019 0.00006 -0.00103 0.00017 -0.00089 -1.08108 D42 1.04680 0.00000 -0.00296 -0.00096 -0.00394 1.04287 D43 3.07908 0.00012 -0.00277 0.00178 -0.00101 3.07807 D44 1.09799 -0.00033 0.00229 -0.00123 0.00107 1.09906 D45 -0.94773 0.00020 -0.00155 0.00416 0.00263 -0.94510 D46 -3.10957 0.00043 0.01064 0.00464 0.01516 -3.09441 D47 3.12804 -0.00045 0.00567 -0.00595 -0.00024 3.12780 D48 1.08232 0.00008 0.00184 -0.00056 0.00131 1.08363 D49 -1.07952 0.00031 0.01402 -0.00008 0.01385 -1.06568 D50 -1.05630 -0.00052 0.00297 -0.00626 -0.00326 -1.05956 D51 -3.10202 0.00000 -0.00087 -0.00086 -0.00171 -3.10372 D52 1.01932 0.00024 0.01132 -0.00038 0.01083 1.03015 D53 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D54 -2.10605 0.00021 -0.00058 0.00318 0.00261 -2.10343 D55 2.11439 -0.00015 -0.00325 -0.00145 -0.00470 2.10969 D56 -2.11423 0.00015 0.00325 0.00140 0.00465 -2.10958 D57 2.06284 0.00036 0.00267 0.00460 0.00728 2.07013 D58 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D59 2.10621 -0.00021 0.00058 -0.00323 -0.00267 2.10355 D60 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D61 -2.06265 -0.00036 -0.00267 -0.00466 -0.00735 -2.07000 D62 -1.84489 -0.00018 -0.00528 0.00027 -0.00502 -1.84990 D63 0.24480 -0.00013 -0.00241 -0.00183 -0.00419 0.24061 D64 2.32940 -0.00029 -0.00490 -0.00160 -0.00664 2.32276 D65 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00005 D66 -2.13288 0.00033 0.01342 -0.00088 0.01247 -2.12042 D67 2.13895 -0.00013 0.00727 -0.00750 -0.00025 2.13870 D68 -2.13874 0.00013 -0.00727 0.00743 0.00018 -2.13856 D69 2.01148 0.00046 0.00614 0.00658 0.01268 2.02416 D70 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D71 2.13308 -0.00033 -0.01342 0.00081 -0.01253 2.12055 D72 0.00011 0.00000 0.00000 -0.00003 -0.00004 0.00007 D73 -2.01124 -0.00046 -0.00615 -0.00666 -0.01276 -2.02400 D74 1.69222 0.00109 0.00810 0.01007 0.01823 1.71045 D75 -2.44782 -0.00120 -0.00396 -0.00755 -0.01163 -2.45945 D76 -0.40840 0.00004 0.00288 0.00291 0.00578 -0.40262 D77 0.40849 -0.00004 -0.00289 -0.00293 -0.00580 0.40268 D78 -1.69213 -0.00109 -0.00810 -0.01009 -0.01826 -1.71038 D79 2.44792 0.00119 0.00396 0.00752 0.01159 2.45951 D80 1.84470 0.00018 0.00528 -0.00022 0.00507 1.84977 D81 -0.24501 0.00013 0.00241 0.00189 0.00426 -0.24075 D82 -2.32961 0.00029 0.00490 0.00166 0.00671 -2.32290 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.029490 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.564904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729112 1.294295 0.113900 2 6 0 -0.621634 0.668975 1.486742 3 6 0 -0.621668 -0.669223 1.486629 4 6 0 -0.729168 -1.294307 0.113681 5 6 0 -2.037014 -0.778292 -0.554783 6 6 0 -2.037000 0.778450 -0.554615 7 1 0 -0.709291 2.386713 0.147883 8 1 0 -0.552659 1.280240 2.383215 9 1 0 -0.552720 -1.280641 2.382999 10 1 0 -0.709397 -2.386731 0.147483 11 1 0 -2.104929 -1.169250 -1.577753 12 1 0 -2.898401 1.171697 -0.007745 13 1 0 -2.898456 -1.171646 -0.008055 14 1 0 -2.104972 1.169633 -1.577495 15 6 0 0.433444 -0.775693 -0.766022 16 8 0 1.726516 -1.144033 -0.286382 17 6 0 2.334404 -0.000009 0.280226 18 6 0 0.433449 0.775779 -0.765930 19 1 0 0.333983 -1.187223 -1.776927 20 1 0 2.213648 -0.000026 1.371816 21 1 0 3.397835 -0.000024 0.017651 22 1 0 0.333918 1.187432 -1.776777 23 8 0 1.726564 1.144048 -0.286359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512373 0.000000 3 C 2.398194 1.338198 0.000000 4 C 2.588602 2.398194 1.512373 0.000000 5 C 2.540347 2.875014 2.486456 1.556784 0.000000 6 C 1.556785 2.486440 2.874996 2.540348 1.556743 7 H 1.093126 2.179644 3.337464 3.681232 3.503405 8 H 2.276209 1.087229 2.146866 3.436601 3.882357 9 H 3.436601 2.146865 1.087228 2.276209 3.329572 10 H 3.681232 3.337463 2.179643 1.093126 2.200640 11 H 3.289927 3.869156 3.441007 2.183874 1.097236 12 H 2.176153 2.769457 3.287196 3.286563 2.200840 13 H 3.286608 3.287282 2.769526 2.176161 1.093491 14 H 2.183883 3.441002 3.869165 3.289971 2.201129 15 C 2.531927 2.876665 2.489786 1.547419 2.479474 16 O 3.483645 3.456121 2.980433 2.492592 3.790773 17 C 3.329868 3.262112 3.262149 3.329927 4.517992 18 C 1.547420 2.489807 2.876687 2.531926 2.926245 19 H 3.295957 3.874302 3.439825 2.171672 2.698608 20 H 3.452167 2.915406 2.915479 3.452279 4.731343 21 H 4.326225 4.331503 4.331527 4.326262 5.520051 22 H 2.171661 3.439830 3.874291 3.295908 3.313406 23 O 2.492614 2.980539 3.456245 3.483708 4.234614 6 7 8 9 10 6 C 0.000000 7 H 2.200642 0.000000 8 H 3.329551 2.499106 0.000000 9 H 3.882335 4.297644 2.560880 0.000000 10 H 3.503405 4.773444 4.297643 2.499103 0.000000 11 H 2.201128 4.191718 4.909054 4.255505 2.531048 12 H 1.093491 2.508523 3.351266 4.151125 4.180699 13 H 2.200843 4.180751 4.151226 3.351343 2.508506 14 H 1.097236 2.531034 4.255483 4.909057 4.191766 15 C 2.926287 3.484520 3.888053 3.338238 2.176240 16 O 4.234613 4.311370 4.265968 3.512716 2.768792 17 C 4.517979 3.870146 3.794303 3.794359 3.870244 18 C 2.479472 2.176239 3.338264 3.888078 3.484522 19 H 3.313530 4.191221 4.917448 4.254405 2.496160 20 H 4.731297 3.967128 3.211613 3.211737 3.967309 21 H 5.520050 4.752048 4.779265 4.779304 4.752114 22 H 2.698555 2.496171 4.254429 4.917443 4.191172 23 O 3.790783 2.768785 3.512838 4.266113 4.311441 11 12 13 14 15 11 H 0.000000 12 H 2.928235 0.000000 13 H 1.758875 2.343343 0.000000 14 H 2.338883 1.758878 2.928198 0.000000 15 C 2.693907 3.933003 3.439891 3.299445 0.000000 16 O 4.043296 5.179778 4.633421 4.658360 1.427502 17 C 4.952462 5.370109 5.370164 4.952498 2.304336 18 C 3.299327 3.439887 3.932993 2.693945 1.551473 19 H 2.447097 4.375251 3.684808 3.397505 1.095983 20 H 5.358838 5.423022 5.423130 5.358825 2.888102 21 H 5.847463 6.404387 6.404424 5.847518 3.162819 22 H 3.397284 3.684781 4.375142 2.447082 2.210293 23 O 4.658260 4.633432 5.179836 4.043309 2.363819 16 17 18 19 20 16 O 0.000000 17 C 1.413988 0.000000 18 C 2.363825 2.304325 0.000000 19 H 2.040279 3.105324 2.210291 0.000000 20 H 2.072600 1.098249 2.888068 3.854499 0.000000 21 H 2.048049 1.095369 3.162824 3.743948 1.798906 22 H 3.097796 3.105353 1.095982 2.374655 3.854488 23 O 2.288081 1.413985 1.427499 3.097724 2.072607 21 22 23 21 H 0.000000 22 H 3.744011 0.000000 23 O 2.048041 2.040267 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.728886 1.294295 0.107253 2 6 0 -0.629661 0.669009 1.480732 3 6 0 -0.629693 -0.669189 1.480652 4 6 0 -0.728938 -1.294307 0.107098 5 6 0 -2.032743 -0.778310 -0.569228 6 6 0 -2.032732 0.778433 -0.569098 7 1 0 -0.709270 2.386714 0.141328 8 1 0 -0.566076 1.280295 2.377589 9 1 0 -0.566134 -1.280585 2.377435 10 1 0 -0.709370 -2.386730 0.141044 11 1 0 -2.094508 -1.169293 -1.592578 12 1 0 -2.897405 1.171692 -0.027425 13 1 0 -2.897455 -1.171651 -0.027679 14 1 0 -2.094554 1.169590 -1.592377 15 6 0 0.438940 -0.775714 -0.765614 16 8 0 1.729106 -1.144040 -0.278201 17 6 0 2.333576 -0.000001 0.292022 18 6 0 0.438943 0.775759 -0.765560 19 1 0 0.345557 -1.187268 -1.777089 20 1 0 2.206261 0.000008 1.382866 21 1 0 3.398567 -0.000021 0.035844 22 1 0 0.345489 1.187388 -1.776997 23 8 0 1.729151 1.144041 -0.278234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388063 1.1642283 1.0614583 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1342052366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000137 -0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670449 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 -0.000287040 -0.000624789 0.000754328 2 6 -0.000161107 0.001030528 -0.000225852 3 6 -0.000162619 -0.001030559 -0.000225894 4 6 -0.000286613 0.000624896 0.000754352 5 6 0.000019878 0.000312805 -0.000024873 6 6 0.000019915 -0.000312746 -0.000024778 7 1 0.000008495 0.000486285 0.000036321 8 1 0.000027278 -0.000409748 -0.000182763 9 1 0.000027182 0.000409705 -0.000182626 10 1 0.000008678 -0.000486269 0.000036186 11 1 -0.000016257 0.000056703 -0.000164483 12 1 -0.000462206 -0.000083777 0.000174992 13 1 -0.000462001 0.000083871 0.000175459 14 1 -0.000016045 -0.000056635 -0.000164596 15 6 0.001283487 -0.001193883 0.000420126 16 8 -0.001056764 0.001006671 -0.000151530 17 6 0.000273550 -0.000001086 -0.000761947 18 6 0.001283213 0.001193136 0.000418995 19 1 0.000100667 -0.000153931 -0.000575801 20 1 0.000103309 0.000000501 0.000758630 21 1 0.000711441 0.000000036 -0.000118734 22 1 0.000100985 0.000153759 -0.000576127 23 8 -0.001057426 -0.001005475 -0.000149384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283487 RMS 0.000528814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846576 RMS 0.000256733 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.56D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5699D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01273 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09069 0.09871 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14939 0.16000 Eigenvalues --- 0.16846 0.18518 0.20519 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27658 0.28068 Eigenvalues --- 0.30092 0.32587 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33834 Eigenvalues --- 0.34084 0.35496 0.35903 0.36215 0.36489 Eigenvalues --- 0.37869 0.39063 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24533020D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06974 -0.06974 Iteration 1 RMS(Cart)= 0.00576212 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R2 2.94190 0.00045 -0.00002 0.00166 0.00165 2.94354 R3 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R4 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R5 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R6 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R7 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R8 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R9 2.94190 0.00045 -0.00002 0.00166 0.00165 2.94354 R10 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.94182 -0.00027 0.00035 -0.00129 -0.00093 2.94089 R13 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R17 2.69759 -0.00071 -0.00110 -0.00206 -0.00316 2.69443 R18 2.93186 0.00063 0.00018 0.00268 0.00285 2.93471 R19 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R20 2.67205 -0.00006 -0.00105 -0.00050 -0.00155 2.67050 R21 2.07539 0.00074 0.00050 0.00221 0.00271 2.07810 R22 2.06995 0.00072 0.00034 0.00211 0.00245 2.07240 R23 2.67204 -0.00006 -0.00105 -0.00050 -0.00155 2.67049 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69758 -0.00071 -0.00110 -0.00206 -0.00316 2.69442 A1 1.88862 -0.00017 0.00017 -0.00061 -0.00044 1.88819 A2 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A3 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A4 1.93877 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A5 1.85041 0.00011 -0.00047 0.00113 0.00066 1.85107 A6 1.91656 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A7 1.99697 0.00007 0.00012 0.00010 0.00023 1.99720 A8 2.11826 0.00021 0.00077 0.00185 0.00261 2.12087 A9 2.16795 -0.00028 -0.00089 -0.00195 -0.00284 2.16511 A10 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A11 2.16795 -0.00028 -0.00089 -0.00195 -0.00284 2.16511 A12 2.11826 0.00021 0.00077 0.00185 0.00261 2.12088 A13 1.88864 -0.00017 0.00017 -0.00062 -0.00045 1.88819 A14 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96445 A15 1.90092 0.00010 -0.00009 0.00046 0.00037 1.90129 A16 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93857 A17 1.85041 0.00011 -0.00047 0.00113 0.00066 1.85107 A18 1.91657 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.91157 0.00000 -0.00027 0.00042 0.00015 1.91173 A21 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90672 A22 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A23 1.93872 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90486 0.00016 -0.00024 0.00208 0.00185 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A31 1.98567 0.00045 0.00001 0.00328 0.00330 1.98897 A32 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91171 A33 1.90746 0.00001 -0.00049 0.00026 -0.00023 1.90723 A34 1.83176 -0.00026 -0.00016 -0.00084 -0.00101 1.83075 A35 1.87050 -0.00010 0.00104 -0.00090 0.00014 1.87063 A36 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A37 1.89157 0.00064 0.00012 0.00447 0.00456 1.89613 A38 1.92944 0.00011 0.00037 0.00008 0.00046 1.92990 A39 1.89791 0.00028 0.00061 0.00144 0.00205 1.89996 A40 1.88520 -0.00064 0.00030 -0.00123 -0.00096 1.88424 A41 1.92304 -0.00013 -0.00219 -0.00173 -0.00392 1.91913 A42 1.92945 0.00011 0.00037 0.00007 0.00045 1.92990 A43 1.89790 0.00028 0.00061 0.00144 0.00205 1.89995 A44 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A45 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A46 1.98570 0.00045 0.00001 0.00327 0.00329 1.98899 A47 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A48 1.83175 -0.00026 -0.00016 -0.00084 -0.00101 1.83075 A49 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A50 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 D1 1.00923 0.00001 -0.00033 0.00042 0.00009 1.00932 D2 -2.13104 0.00002 -0.00037 -0.00095 -0.00132 -2.13236 D3 -3.12466 -0.00003 -0.00007 -0.00050 -0.00056 -3.12522 D4 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D5 -0.99486 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D6 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D7 -0.95601 0.00001 0.00033 -0.00028 0.00005 -0.95596 D8 1.16802 -0.00013 0.00034 -0.00140 -0.00107 1.16695 D9 -3.07996 0.00001 0.00054 0.00064 0.00119 -3.07878 D10 -3.12087 0.00008 -0.00006 0.00071 0.00064 -3.12022 D11 -0.99684 -0.00006 -0.00006 -0.00041 -0.00047 -0.99731 D12 1.03836 0.00008 0.00015 0.00163 0.00178 1.04015 D13 1.08102 0.00010 0.00006 0.00052 0.00059 1.08161 D14 -3.07814 -0.00004 0.00007 -0.00060 -0.00053 -3.07867 D15 -1.04293 0.00010 0.00028 0.00145 0.00173 -1.04121 D16 0.94502 -0.00005 -0.00018 0.00022 0.00003 0.94505 D17 3.09433 -0.00007 -0.00105 -0.00132 -0.00237 3.09195 D18 -1.09915 0.00010 -0.00007 -0.00014 -0.00020 -1.09935 D19 -1.08370 0.00004 -0.00009 0.00012 0.00002 -1.08368 D20 1.06560 0.00003 -0.00096 -0.00142 -0.00239 1.06322 D21 -3.12788 0.00020 0.00002 -0.00024 -0.00021 -3.12809 D22 3.10366 -0.00004 0.00012 -0.00014 -0.00002 3.10364 D23 -1.03022 -0.00005 -0.00075 -0.00168 -0.00243 -1.03265 D24 1.05948 0.00012 0.00023 -0.00049 -0.00025 1.05923 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14149 D27 3.14024 -0.00001 0.00005 0.00142 0.00146 -3.14149 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00923 -0.00001 0.00033 -0.00043 -0.00010 -1.00933 D30 3.12466 0.00003 0.00007 0.00049 0.00055 3.12521 D31 0.99486 0.00008 -0.00019 0.00081 0.00062 0.99549 D32 2.13106 -0.00002 0.00037 0.00094 0.00131 2.13237 D33 -0.01824 0.00002 0.00011 0.00186 0.00197 -0.01627 D34 -2.14804 0.00007 -0.00014 0.00218 0.00204 -2.14600 D35 0.95594 -0.00001 -0.00033 0.00031 -0.00002 0.95592 D36 3.07988 -0.00001 -0.00054 -0.00061 -0.00115 3.07873 D37 -1.16810 0.00013 -0.00034 0.00144 0.00110 -1.16699 D38 3.12081 -0.00008 0.00007 -0.00068 -0.00062 3.12019 D39 -1.03843 -0.00008 -0.00015 -0.00161 -0.00175 -1.04019 D40 0.99677 0.00006 0.00006 0.00044 0.00050 0.99727 D41 -1.08108 -0.00010 -0.00006 -0.00050 -0.00056 -1.08164 D42 1.04287 -0.00010 -0.00027 -0.00142 -0.00170 1.04117 D43 3.07807 0.00004 -0.00007 0.00063 0.00056 3.07863 D44 1.09906 -0.00010 0.00007 0.00016 0.00023 1.09929 D45 -0.94510 0.00005 0.00018 -0.00019 -0.00001 -0.94511 D46 -3.09441 0.00007 0.00106 0.00135 0.00241 -3.09201 D47 3.12780 -0.00020 -0.00002 0.00026 0.00024 3.12803 D48 1.08363 -0.00004 0.00009 -0.00010 0.00000 1.08363 D49 -1.06568 -0.00003 0.00097 0.00145 0.00241 -1.06327 D50 -1.05956 -0.00012 -0.00023 0.00051 0.00028 -1.05928 D51 -3.10372 0.00004 -0.00012 0.00016 0.00004 -3.10368 D52 1.03015 0.00005 0.00076 0.00170 0.00245 1.03260 D53 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D54 -2.10343 -0.00009 0.00018 -0.00135 -0.00117 -2.10460 D55 2.10969 0.00002 -0.00033 -0.00012 -0.00045 2.10923 D56 -2.10958 -0.00002 0.00032 0.00008 0.00041 -2.10917 D57 2.07013 -0.00011 0.00051 -0.00125 -0.00074 2.06938 D58 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D59 2.10355 0.00009 -0.00019 0.00131 0.00112 2.10467 D60 0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00004 D61 -2.07000 0.00011 -0.00051 0.00120 0.00069 -2.06931 D62 -1.84990 0.00005 -0.00035 -0.00743 -0.00778 -1.85769 D63 0.24061 -0.00007 -0.00029 -0.00731 -0.00761 0.23300 D64 2.32276 -0.00017 -0.00046 -0.00918 -0.00965 2.31310 D65 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D66 -2.12042 0.00005 0.00087 0.00089 0.00176 -2.11866 D67 2.13870 0.00029 -0.00002 0.00288 0.00286 2.14156 D68 -2.13856 -0.00029 0.00001 -0.00292 -0.00291 -2.14146 D69 2.02416 -0.00024 0.00088 -0.00202 -0.00113 2.02302 D70 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D71 2.12055 -0.00005 -0.00087 -0.00093 -0.00180 2.11875 D72 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D73 -2.02400 0.00024 -0.00089 0.00197 0.00108 -2.02292 D74 1.71045 0.00008 0.00127 0.01233 0.01359 1.72405 D75 -2.45945 0.00016 -0.00081 0.01116 0.01035 -2.44910 D76 -0.40262 0.00028 0.00040 0.01298 0.01338 -0.38925 D77 0.40268 -0.00028 -0.00040 -0.01300 -0.01340 0.38929 D78 -1.71038 -0.00008 -0.00127 -0.01235 -0.01362 -1.72400 D79 2.45951 -0.00016 0.00081 -0.01118 -0.01037 2.44914 D80 1.84977 -0.00005 0.00035 0.00747 0.00783 1.85760 D81 -0.24075 0.00007 0.00030 0.00735 0.00766 -0.23309 D82 -2.32290 0.00017 0.00047 0.00922 0.00970 -2.31320 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045336 0.001800 NO RMS Displacement 0.005761 0.001200 NO Predicted change in Energy=-3.111004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731574 1.294427 0.116014 2 6 0 -0.627902 0.669196 1.488117 3 6 0 -0.627933 -0.669437 1.488005 4 6 0 -0.731619 -1.294434 0.115798 5 6 0 -2.038601 -0.778050 -0.556091 6 6 0 -2.038586 0.778200 -0.555940 7 1 0 -0.712369 2.387498 0.150510 8 1 0 -0.559954 1.277655 2.386038 9 1 0 -0.560009 -1.278048 2.385825 10 1 0 -0.712453 -2.387511 0.150114 11 1 0 -2.103721 -1.168011 -1.579762 12 1 0 -2.902911 1.169715 -0.011460 13 1 0 -2.902955 -1.169656 -0.011722 14 1 0 -2.103736 1.168362 -1.579533 15 6 0 0.434986 -0.776441 -0.761980 16 8 0 1.726979 -1.142966 -0.283022 17 6 0 2.342789 -0.000019 0.275090 18 6 0 0.434995 0.776541 -0.761877 19 1 0 0.336315 -1.186884 -1.774374 20 1 0 2.237639 -0.000059 1.369737 21 1 0 3.404662 -0.000022 0.001046 22 1 0 0.336281 1.187124 -1.774208 23 8 0 1.727019 1.142985 -0.282944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511399 0.000000 3 C 2.397888 1.338634 0.000000 4 C 2.588862 2.397887 1.511399 0.000000 5 C 2.540710 2.874609 2.485983 1.557655 0.000000 6 C 1.557656 2.485976 2.874597 2.540710 1.556251 7 H 1.093783 2.179193 3.337794 3.682146 3.504122 8 H 2.276564 1.086785 2.145286 3.434982 3.881809 9 H 3.434983 2.145286 1.086785 2.276564 3.330330 10 H 3.682146 3.337793 2.179192 1.093783 2.201762 11 H 3.289688 3.868495 3.440600 2.184850 1.097367 12 H 2.178648 2.770364 3.287310 3.286752 2.199419 13 H 3.286779 3.287364 2.770402 2.178653 1.093984 14 H 2.184857 3.440599 3.868499 3.289713 2.200045 15 C 2.533818 2.877940 2.490719 1.549122 2.482141 16 O 3.484910 3.459238 2.984356 2.495337 3.793063 17 C 3.339551 3.277848 3.277876 3.339591 4.526894 18 C 1.549123 2.490731 2.877957 2.533820 2.928784 19 H 3.297099 3.875383 3.441023 2.173661 2.700294 20 H 3.473289 2.945036 2.945090 3.473365 4.753978 21 H 4.335581 4.349804 4.349825 4.335607 5.526738 22 H 2.173653 3.441026 3.875379 3.297069 3.314481 23 O 2.495352 2.984423 3.459325 3.484954 4.236139 6 7 8 9 10 6 C 0.000000 7 H 2.201763 0.000000 8 H 3.330321 2.500513 0.000000 9 H 3.881794 4.296053 2.555703 0.000000 10 H 3.504121 4.775009 4.296051 2.500511 0.000000 11 H 2.200044 4.191819 4.908368 4.256881 2.532840 12 H 1.093984 2.511514 3.353967 4.150628 4.180678 13 H 2.199421 4.180709 4.150691 3.354009 2.511506 14 H 1.097366 2.532833 4.256872 4.908368 4.191846 15 C 2.928809 3.487058 3.888347 3.339207 2.178091 16 O 4.236135 4.313066 4.267711 3.517288 2.772604 17 C 4.526884 3.879400 3.809786 3.809829 3.879464 18 C 2.482139 2.178089 3.339223 3.888367 3.487060 19 H 3.314558 4.192985 4.917955 4.256638 2.499014 20 H 4.753947 3.986161 3.239128 3.239217 3.986283 21 H 5.526735 4.761568 4.799878 4.799910 4.761613 22 H 2.700257 2.499020 4.256652 4.917955 4.192955 23 O 3.793068 2.772599 3.517364 4.267813 4.313115 11 12 13 14 15 11 H 0.000000 12 H 2.926302 0.000000 13 H 1.759980 2.339371 0.000000 14 H 2.336373 1.759982 2.926279 0.000000 15 C 2.695761 3.936034 3.443742 3.300872 0.000000 16 O 4.044308 5.182483 4.637953 4.658063 1.425829 17 C 4.957432 5.382170 5.382206 4.957450 2.306091 18 C 3.300803 3.443738 3.936029 2.695781 1.552983 19 H 2.447858 4.376530 3.687833 3.396910 1.096877 20 H 5.376901 5.449893 5.449962 5.376888 2.897679 21 H 5.848541 6.415132 6.415157 5.848572 3.162911 22 H 3.396775 3.687811 4.376462 2.447842 2.211320 23 O 4.658004 4.637960 5.182521 4.044312 2.362841 16 17 18 19 20 16 O 0.000000 17 C 1.413166 0.000000 18 C 2.362844 2.306084 0.000000 19 H 2.039609 3.104011 2.211318 0.000000 20 H 2.073312 1.099686 2.897656 3.861219 0.000000 21 H 2.049789 1.096665 3.162914 3.738383 1.798682 22 H 3.096287 3.104030 1.096876 2.374008 3.861212 23 O 2.285950 1.413164 1.425827 3.096240 2.073315 21 22 23 21 H 0.000000 22 H 3.738423 0.000000 23 O 2.049781 2.039600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.730970 1.294428 0.107678 2 6 0 -0.636732 0.669254 1.480487 3 6 0 -0.636759 -0.669380 1.480431 4 6 0 -0.731008 -1.294434 0.107569 5 6 0 -2.033341 -0.778081 -0.573310 6 6 0 -2.033330 0.778169 -0.573224 7 1 0 -0.712005 2.387499 0.142260 8 1 0 -0.574960 1.277749 2.378829 9 1 0 -0.575008 -1.277953 2.378722 10 1 0 -0.712076 -2.387509 0.142061 11 1 0 -2.091421 -1.168084 -1.597390 12 1 0 -2.901380 1.169704 -0.034715 13 1 0 -2.901417 -1.169666 -0.034880 14 1 0 -2.091443 1.168288 -1.597257 15 6 0 0.441603 -0.776474 -0.762190 16 8 0 1.730274 -1.142976 -0.274346 17 6 0 2.342229 -0.000004 0.287939 18 6 0 0.441607 0.776508 -0.762151 19 1 0 0.349895 -1.186959 -1.775221 20 1 0 2.229556 0.000001 1.381837 21 1 0 3.405961 -0.000016 0.021202 22 1 0 0.349854 1.187049 -1.775154 23 8 0 1.730307 1.142975 -0.274362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401278 1.1612032 1.0588824 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119753961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000693 -0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701055 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 -0.000090623 0.000002527 0.000342973 2 6 0.000130608 0.000140153 -0.000074032 3 6 0.000130814 -0.000139984 -0.000073971 4 6 -0.000090571 -0.000002403 0.000343045 5 6 0.000249843 0.000136941 -0.000059534 6 6 0.000249838 -0.000136902 -0.000058989 7 1 -0.000005331 0.000089738 -0.000028998 8 1 -0.000003322 -0.000024668 -0.000076458 9 1 -0.000003355 0.000024672 -0.000076410 10 1 -0.000005222 -0.000089747 -0.000029134 11 1 -0.000039111 -0.000046339 -0.000024515 12 1 -0.000019229 0.000070005 0.000044166 13 1 -0.000019009 -0.000069996 0.000044451 14 1 -0.000038852 0.000046449 -0.000024485 15 6 0.000251086 -0.000268802 -0.000237977 16 8 -0.000519760 -0.000199913 0.000153705 17 6 0.000233851 -0.000000517 0.000267802 18 6 0.000250795 0.000268577 -0.000238604 19 1 0.000015751 -0.000036488 -0.000066147 20 1 -0.000109913 0.000000110 0.000057524 21 1 -0.000063687 -0.000000225 -0.000272776 22 1 0.000015937 0.000036182 -0.000066473 23 8 -0.000520539 0.000200627 0.000154838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520539 RMS 0.000163488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389994 RMS 0.000088604 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.11D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2430D-01 Trust test= 9.84D-01 RLast= 4.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01055 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05553 0.06534 0.06861 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09660 0.10132 0.10200 Eigenvalues --- 0.11745 0.12148 0.12403 0.15055 0.16000 Eigenvalues --- 0.16866 0.18519 0.21738 0.23614 0.24235 Eigenvalues --- 0.25345 0.25538 0.27290 0.28069 0.28744 Eigenvalues --- 0.29839 0.32517 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33758 Eigenvalues --- 0.33923 0.34911 0.35922 0.36215 0.36249 Eigenvalues --- 0.37315 0.39090 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99725992D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97951 0.03943 -0.01894 Iteration 1 RMS(Cart)= 0.00124198 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R2 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R3 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R4 2.92742 -0.00010 -0.00009 0.00027 0.00019 2.92760 R5 2.52965 0.00013 0.00007 0.00019 0.00025 2.52990 R6 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R7 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R8 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R9 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R10 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R11 2.92742 -0.00010 -0.00009 0.00027 0.00019 2.92760 R12 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.69443 -0.00039 -0.00023 -0.00113 -0.00136 2.69307 R18 2.93471 0.00026 -0.00001 0.00179 0.00178 2.93649 R19 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R20 2.67050 0.00021 -0.00025 0.00042 0.00016 2.67066 R21 2.07810 0.00007 0.00008 0.00042 0.00050 2.07860 R22 2.07240 0.00001 0.00004 0.00025 0.00029 2.07269 R23 2.67049 0.00021 -0.00025 0.00042 0.00016 2.67066 R24 2.07280 0.00007 -0.00002 0.00037 0.00035 2.07315 R25 2.69442 -0.00039 -0.00023 -0.00112 -0.00136 2.69306 A1 1.88819 0.00005 0.00006 0.00069 0.00075 1.88893 A2 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A3 1.90130 -0.00006 -0.00003 -0.00081 -0.00084 1.90046 A4 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A5 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A6 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A7 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A8 2.12087 -0.00004 0.00016 0.00004 0.00019 2.12107 A9 2.16511 0.00001 -0.00018 -0.00023 -0.00042 2.16469 A10 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A11 2.16511 0.00001 -0.00018 -0.00023 -0.00042 2.16469 A12 2.12088 -0.00004 0.00016 0.00004 0.00019 2.12107 A13 1.88819 0.00005 0.00006 0.00069 0.00074 1.88894 A14 1.96445 0.00001 0.00006 0.00027 0.00033 1.96478 A15 1.90129 -0.00006 -0.00003 -0.00081 -0.00084 1.90045 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A18 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91189 A21 1.90672 -0.00006 -0.00010 -0.00029 -0.00039 1.90633 A22 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A23 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A31 1.98897 -0.00024 -0.00007 -0.00199 -0.00206 1.98691 A32 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A33 1.90723 0.00010 -0.00013 0.00091 0.00078 1.90801 A34 1.83075 0.00009 -0.00002 0.00006 0.00003 1.83078 A35 1.87063 0.00007 0.00028 0.00061 0.00089 1.87153 A36 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A37 1.89613 -0.00013 -0.00006 0.00092 0.00085 1.89698 A38 1.92990 -0.00005 0.00009 -0.00012 -0.00002 1.92987 A39 1.89996 -0.00010 0.00012 -0.00088 -0.00076 1.89920 A40 1.88424 0.00010 0.00010 0.00053 0.00063 1.88486 A41 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A42 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A43 1.89995 -0.00010 0.00012 -0.00088 -0.00076 1.89919 A44 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A45 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A46 1.98899 -0.00024 -0.00007 -0.00200 -0.00206 1.98693 A47 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A48 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A49 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A50 1.89612 -0.00013 -0.00006 0.00092 0.00085 1.89697 D1 1.00932 -0.00010 -0.00009 -0.00091 -0.00100 1.00832 D2 -2.13236 -0.00006 -0.00007 -0.00089 -0.00097 -2.13333 D3 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D4 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01603 D5 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D6 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D7 -0.95596 0.00009 0.00009 0.00084 0.00093 -0.95503 D8 1.16695 0.00008 0.00011 0.00065 0.00076 1.16771 D9 -3.07878 0.00003 0.00012 0.00031 0.00043 -3.07835 D10 -3.12022 0.00002 -0.00003 0.00005 0.00002 -3.12021 D11 -0.99731 0.00000 -0.00001 -0.00015 -0.00016 -0.99747 D12 1.04015 -0.00004 0.00000 -0.00049 -0.00049 1.03966 D13 1.08161 0.00002 0.00001 0.00021 0.00021 1.08182 D14 -3.07867 0.00000 0.00003 0.00001 0.00004 -3.07862 D15 -1.04121 -0.00004 0.00004 -0.00033 -0.00029 -1.04149 D16 0.94505 0.00001 -0.00005 0.00048 0.00043 0.94549 D17 3.09195 0.00004 -0.00024 0.00169 0.00146 3.09341 D18 -1.09935 0.00005 -0.00002 0.00182 0.00180 -1.09755 D19 -1.08368 0.00001 -0.00002 0.00010 0.00008 -1.08360 D20 1.06322 0.00004 -0.00021 0.00131 0.00110 1.06432 D21 -3.12809 0.00005 0.00001 0.00144 0.00145 -3.12663 D22 3.10364 0.00000 0.00003 0.00021 0.00025 3.10389 D23 -1.03265 0.00003 -0.00015 0.00142 0.00127 -1.03138 D24 1.05923 0.00004 0.00007 0.00155 0.00162 1.06085 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 3.14149 0.00004 0.00002 0.00002 0.00004 3.14153 D27 -3.14149 -0.00004 -0.00002 -0.00003 -0.00004 -3.14153 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D30 3.12521 0.00002 0.00001 0.00028 0.00028 3.12550 D31 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D32 2.13237 0.00006 0.00007 0.00089 0.00097 2.13334 D33 -0.01627 -0.00002 -0.00001 0.00025 0.00024 -0.01603 D34 -2.14600 0.00000 -0.00008 0.00077 0.00069 -2.14531 D35 0.95592 -0.00009 -0.00009 -0.00083 -0.00092 0.95501 D36 3.07873 -0.00003 -0.00012 -0.00029 -0.00041 3.07832 D37 -1.16699 -0.00008 -0.00011 -0.00063 -0.00074 -1.16774 D38 3.12019 -0.00002 0.00003 -0.00003 0.00000 3.12019 D39 -1.04019 0.00004 0.00000 0.00051 0.00050 -1.03968 D40 0.99727 0.00000 0.00001 0.00017 0.00017 0.99744 D41 -1.08164 -0.00002 -0.00001 -0.00020 -0.00020 -1.08184 D42 1.04117 0.00004 -0.00004 0.00034 0.00030 1.04147 D43 3.07863 0.00000 -0.00003 0.00000 -0.00003 3.07860 D44 1.09929 -0.00005 0.00002 -0.00180 -0.00178 1.09751 D45 -0.94511 -0.00001 0.00005 -0.00046 -0.00041 -0.94552 D46 -3.09201 -0.00004 0.00024 -0.00167 -0.00144 -3.09344 D47 3.12803 -0.00005 -0.00001 -0.00142 -0.00143 3.12660 D48 1.08363 -0.00001 0.00002 -0.00009 -0.00006 1.08357 D49 -1.06327 -0.00004 0.00021 -0.00130 -0.00108 -1.06435 D50 -1.05928 -0.00004 -0.00007 -0.00153 -0.00160 -1.06088 D51 -3.10368 0.00000 -0.00003 -0.00020 -0.00023 -3.10391 D52 1.03260 -0.00003 0.00015 -0.00141 -0.00125 1.03135 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -2.10460 0.00005 0.00007 0.00028 0.00036 -2.10425 D55 2.10923 0.00004 -0.00008 0.00056 0.00048 2.10971 D56 -2.10917 -0.00004 0.00008 -0.00058 -0.00050 -2.10967 D57 2.06938 0.00001 0.00015 -0.00029 -0.00013 2.06925 D58 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D59 2.10467 -0.00005 -0.00007 -0.00031 -0.00038 2.10429 D60 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D61 -2.06931 -0.00001 -0.00015 0.00026 0.00010 -2.06921 D62 -1.85769 0.00004 0.00006 -0.00187 -0.00180 -1.85949 D63 0.23300 -0.00004 0.00008 -0.00323 -0.00316 0.22984 D64 2.31310 0.00002 0.00007 -0.00220 -0.00213 2.31098 D65 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D66 -2.11866 -0.00010 0.00020 -0.00142 -0.00122 -2.11988 D67 2.14156 -0.00023 -0.00006 -0.00249 -0.00255 2.13901 D68 -2.14146 0.00023 0.00006 0.00246 0.00252 -2.13895 D69 2.02302 0.00013 0.00026 0.00105 0.00131 2.02434 D70 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D71 2.11875 0.00010 -0.00020 0.00139 0.00119 2.11993 D72 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D73 -2.02292 -0.00013 -0.00026 -0.00109 -0.00135 -2.02427 D74 1.72405 0.00001 0.00007 0.00559 0.00566 1.72970 D75 -2.44910 0.00016 -0.00043 0.00670 0.00627 -2.44282 D76 -0.38925 0.00005 -0.00016 0.00547 0.00530 -0.38394 D77 0.38929 -0.00005 0.00016 -0.00548 -0.00532 0.38397 D78 -1.72400 -0.00002 -0.00007 -0.00560 -0.00567 -1.72967 D79 2.44914 -0.00016 0.00043 -0.00672 -0.00629 2.44285 D80 1.85760 -0.00004 -0.00006 0.00190 0.00183 1.85943 D81 -0.23309 0.00004 -0.00008 0.00327 0.00319 -0.22990 D82 -2.31320 -0.00002 -0.00007 0.00223 0.00216 -2.31104 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005705 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-4.966787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732001 1.294662 0.115900 2 6 0 -0.626977 0.669268 1.487451 3 6 0 -0.626999 -0.669500 1.487341 4 6 0 -0.732038 -1.294665 0.115686 5 6 0 -2.038599 -0.777991 -0.556456 6 6 0 -2.038584 0.778136 -0.556315 7 1 0 -0.713054 2.387910 0.150289 8 1 0 -0.558152 1.277274 2.385446 9 1 0 -0.558192 -1.277657 2.385235 10 1 0 -0.713122 -2.387919 0.149895 11 1 0 -2.103931 -1.168190 -1.580092 12 1 0 -2.902991 1.169639 -0.011696 13 1 0 -2.903026 -1.169577 -0.011929 14 1 0 -2.103930 1.168522 -1.579879 15 6 0 0.434780 -0.776906 -0.762122 16 8 0 1.724860 -1.143296 -0.280055 17 6 0 2.341936 -0.000027 0.276212 18 6 0 0.434791 0.777016 -0.762010 19 1 0 0.337399 -1.187931 -1.774608 20 1 0 2.240003 -0.000085 1.371429 21 1 0 3.402889 -0.000024 -0.001972 22 1 0 0.337386 1.188190 -1.774432 23 8 0 1.724893 1.143316 -0.279937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511060 0.000000 3 C 2.397876 1.338768 0.000000 4 C 2.589328 2.397876 1.511059 0.000000 5 C 2.540700 2.874855 2.486260 1.557507 0.000000 6 C 1.557508 2.486255 2.874848 2.540700 1.556128 7 H 1.093952 2.179253 3.338094 3.682787 3.504210 8 H 2.276261 1.086648 2.145056 3.434664 3.882091 9 H 3.434664 2.145056 1.086648 2.276261 3.330888 10 H 3.682787 3.338093 2.179252 1.093952 2.201746 11 H 3.290019 3.868781 3.440809 2.184892 1.097431 12 H 2.178328 2.770931 3.287809 3.286649 2.199364 13 H 3.286665 3.287840 2.770954 2.178331 1.094113 14 H 2.184896 3.440808 3.868784 3.290034 2.200131 15 C 2.534502 2.877382 2.489778 1.549221 2.481915 16 O 3.483760 3.455517 2.979834 2.493164 3.791235 17 C 3.339312 3.275591 3.275607 3.339336 4.526328 18 C 1.549221 2.489787 2.877392 2.534503 2.928815 19 H 3.298622 3.875595 3.440806 2.174465 2.701354 20 H 3.476425 2.946365 2.946397 3.476471 4.756923 21 H 4.334446 4.348121 4.348132 4.334462 5.524715 22 H 2.174460 3.440808 3.875592 3.298603 3.315816 23 O 2.493174 2.979879 3.455571 3.483788 4.234590 6 7 8 9 10 6 C 0.000000 7 H 2.201747 0.000000 8 H 3.330882 2.500686 0.000000 9 H 3.882082 4.295969 2.554932 0.000000 10 H 3.504210 4.775829 4.295968 2.500685 0.000000 11 H 2.200131 4.192208 4.908689 4.257360 2.532775 12 H 1.094113 2.511225 3.355019 4.151219 4.180653 13 H 2.199364 4.180671 4.151256 3.355044 2.511220 14 H 1.097431 2.532770 4.257353 4.908689 4.192224 15 C 2.928830 3.487991 3.887513 3.338054 2.178260 16 O 4.234587 4.312544 4.263355 3.512001 2.770866 17 C 4.526322 3.879570 3.806687 3.806712 3.879609 18 C 2.481913 2.178260 3.338064 3.887525 3.487992 19 H 3.315864 4.194677 4.917855 4.256105 2.499456 20 H 4.756903 3.989267 3.238757 3.238810 3.989342 21 H 5.524713 4.760925 4.798031 4.798049 4.760951 22 H 2.701330 2.499460 4.256114 4.917854 4.194659 23 O 3.791239 2.770865 3.512051 4.263418 4.312574 11 12 13 14 15 11 H 0.000000 12 H 2.926398 0.000000 13 H 1.760026 2.339216 0.000000 14 H 2.336712 1.760027 2.926385 0.000000 15 C 2.695781 3.936102 3.443535 3.301283 0.000000 16 O 4.043557 5.180607 4.635721 4.657647 1.425109 17 C 4.957439 5.381474 5.381496 4.957449 2.306279 18 C 3.301241 3.443532 3.936098 2.695791 1.553923 19 H 2.449147 4.377913 3.688866 3.398659 1.097065 20 H 5.380122 5.452676 5.452719 5.380113 2.900745 21 H 5.846379 6.413450 6.413464 5.846396 3.160861 22 H 3.398577 3.688851 4.377871 2.449135 2.212659 23 O 4.657613 4.635726 5.180631 4.043559 2.363080 16 17 18 19 20 16 O 0.000000 17 C 1.413252 0.000000 18 C 2.363082 2.306274 0.000000 19 H 2.039786 3.104053 2.212658 0.000000 20 H 2.073573 1.099950 2.900731 3.863732 0.000000 21 H 2.049435 1.096818 3.160863 3.735048 1.799593 22 H 3.097431 3.104065 1.097064 2.376121 3.863727 23 O 2.286613 1.413251 1.425108 3.097400 2.073575 21 22 23 21 H 0.000000 22 H 3.735074 0.000000 23 O 2.049430 2.039780 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.730895 1.294662 0.107967 2 6 0 -0.633716 0.669344 1.480132 3 6 0 -0.633731 -0.669424 1.480096 4 6 0 -0.730918 -1.294666 0.107898 5 6 0 -2.033615 -0.778036 -0.571736 6 6 0 -2.033609 0.778091 -0.571682 7 1 0 -0.712151 2.387911 0.142403 8 1 0 -0.570031 1.277401 2.378471 9 1 0 -0.570058 -1.277531 2.378403 10 1 0 -0.712193 -2.387918 0.142276 11 1 0 -2.093089 -1.168292 -1.595708 12 1 0 -2.901120 1.169620 -0.032039 13 1 0 -2.901142 -1.169596 -0.032141 14 1 0 -2.093101 1.168420 -1.595625 15 6 0 0.440899 -0.776950 -0.763251 16 8 0 1.728202 -1.143306 -0.273791 17 6 0 2.342080 -0.000002 0.285933 18 6 0 0.440902 0.776972 -0.763225 19 1 0 0.349314 -1.188031 -1.776254 20 1 0 2.233884 0.000000 1.380549 21 1 0 3.404608 -0.000010 0.013822 22 1 0 0.349288 1.188090 -1.776210 23 8 0 1.728223 1.143306 -0.273801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401005 1.1621969 1.0594337 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9014304992 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000428 -0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.585707289 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0092 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 -0.000076596 0.000025669 0.000002807 2 6 0.000024730 -0.000091769 0.000002577 3 6 0.000024494 0.000091879 0.000002701 4 6 -0.000076464 -0.000025536 0.000002787 5 6 0.000059241 0.000034083 0.000038417 6 6 0.000059268 -0.000034020 0.000038750 7 1 0.000004285 -0.000021857 -0.000017279 8 1 0.000011761 0.000043151 -0.000011400 9 1 0.000011734 -0.000043202 -0.000011365 10 1 0.000004304 0.000021820 -0.000017298 11 1 -0.000009980 -0.000025335 0.000013912 12 1 0.000006946 0.000023121 -0.000015964 13 1 0.000007059 -0.000023142 -0.000015778 14 1 -0.000009863 0.000025382 0.000013880 15 6 -0.000018209 0.000046094 -0.000166163 16 8 -0.000131793 -0.000126886 0.000145539 17 6 0.000411036 -0.000000283 0.000180887 18 6 -0.000018339 -0.000046246 -0.000166562 19 1 0.000000876 0.000042171 0.000021519 20 1 -0.000072636 0.000000127 -0.000132359 21 1 -0.000080526 -0.000000146 -0.000077352 22 1 0.000000950 -0.000042398 0.000021305 23 8 -0.000132277 0.000127322 0.000146438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411036 RMS 0.000082035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131551 RMS 0.000032021 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.23D-06 DEPred=-4.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3705D-02 Trust test= 1.25D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00732 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04851 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06685 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09206 0.10140 0.10338 Eigenvalues --- 0.11747 0.12151 0.12550 0.15284 0.16000 Eigenvalues --- 0.16853 0.18523 0.21832 0.23940 0.24233 Eigenvalues --- 0.25538 0.25941 0.27256 0.28070 0.28815 Eigenvalues --- 0.29991 0.32707 0.32905 0.33014 0.33082 Eigenvalues --- 0.33195 0.33197 0.33362 0.33381 0.33864 Eigenvalues --- 0.34502 0.35548 0.35934 0.36215 0.37135 Eigenvalues --- 0.39100 0.39445 0.52133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.28257997D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39778 -0.35869 -0.06146 0.02237 Iteration 1 RMS(Cart)= 0.00119414 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R2 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R3 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R5 2.52990 -0.00004 0.00004 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R7 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R8 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R9 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R10 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92779 R12 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.69307 0.00005 -0.00031 0.00002 -0.00029 2.69278 R18 2.93649 -0.00006 0.00076 -0.00054 0.00022 2.93671 R19 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67109 R21 2.07860 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R22 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R23 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R24 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00002 -0.00029 2.69278 A1 1.88893 0.00001 0.00022 0.00016 0.00038 1.88932 A2 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A3 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A4 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A5 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A6 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A7 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A8 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A9 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A10 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A11 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A12 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A13 1.88894 0.00001 0.00022 0.00015 0.00038 1.88932 A14 1.96478 0.00001 0.00006 0.00014 0.00020 1.96498 A15 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89985 A16 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A17 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A18 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.91189 -0.00001 0.00016 -0.00025 -0.00010 1.91180 A21 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90623 A22 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A23 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A24 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.98691 -0.00007 -0.00069 -0.00048 -0.00117 1.98574 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A34 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A35 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A36 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A37 1.89698 0.00001 0.00048 0.00059 0.00106 1.89804 A38 1.92987 -0.00004 -0.00011 -0.00060 -0.00071 1.92916 A39 1.89920 0.00002 -0.00042 0.00048 0.00007 1.89927 A40 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88507 A41 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A42 1.92988 -0.00004 -0.00011 -0.00061 -0.00071 1.92916 A43 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89926 A44 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A45 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A46 1.98693 -0.00007 -0.00069 -0.00048 -0.00118 1.98575 A47 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A48 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A49 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A50 1.89697 0.00001 0.00048 0.00059 0.00106 1.89804 D1 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D2 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D3 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D4 0.01603 0.00000 -0.00014 -0.00045 -0.00059 0.01544 D5 -0.99622 -0.00002 -0.00037 -0.00019 -0.00056 -0.99678 D6 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D7 -0.95503 0.00001 0.00027 0.00004 0.00031 -0.95472 D8 1.16771 0.00002 0.00015 0.00033 0.00048 1.16819 D9 -3.07835 0.00000 0.00004 0.00000 0.00004 -3.07831 D10 -3.12021 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D11 -0.99747 0.00001 -0.00006 0.00006 0.00000 -0.99747 D12 1.03966 -0.00002 -0.00017 -0.00027 -0.00044 1.03922 D13 1.08182 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D14 -3.07862 0.00000 -0.00003 0.00012 0.00009 -3.07853 D15 -1.04149 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D16 0.94549 0.00002 0.00023 0.00024 0.00047 0.94596 D17 3.09341 0.00001 0.00082 -0.00017 0.00065 3.09406 D18 -1.09755 0.00002 0.00073 0.00030 0.00103 -1.09652 D19 -1.08360 0.00001 0.00006 0.00013 0.00019 -1.08341 D20 1.06432 0.00000 0.00065 -0.00028 0.00037 1.06469 D21 -3.12663 0.00001 0.00056 0.00018 0.00075 -3.12589 D22 3.10389 0.00001 0.00006 0.00013 0.00018 3.10407 D23 -1.03138 0.00000 0.00065 -0.00028 0.00037 -1.03101 D24 1.06085 0.00001 0.00056 0.00018 0.00074 1.06159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14153 0.00000 -0.00003 -0.00057 -0.00059 3.14094 D27 -3.14153 0.00000 0.00002 0.00057 0.00059 -3.14094 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D30 3.12550 0.00000 0.00011 -0.00010 0.00002 3.12551 D31 0.99622 0.00002 0.00037 0.00019 0.00056 0.99678 D32 2.13334 0.00001 0.00032 0.00063 0.00094 2.13428 D33 -0.01603 0.00000 0.00014 0.00045 0.00059 -0.01544 D34 -2.14531 0.00002 0.00040 0.00074 0.00113 -2.14418 D35 0.95501 -0.00001 -0.00026 -0.00003 -0.00029 0.95471 D36 3.07832 0.00000 -0.00004 0.00001 -0.00002 3.07830 D37 -1.16774 -0.00002 -0.00014 -0.00032 -0.00046 -1.16820 D38 3.12019 0.00001 -0.00005 0.00023 0.00019 3.12038 D39 -1.03968 0.00002 0.00018 0.00028 0.00046 -1.03923 D40 0.99744 -0.00001 0.00007 -0.00005 0.00002 0.99746 D41 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D42 1.04147 0.00002 0.00014 0.00022 0.00036 1.04183 D43 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D44 1.09751 -0.00002 -0.00072 -0.00028 -0.00101 1.09650 D45 -0.94552 -0.00002 -0.00022 -0.00023 -0.00045 -0.94597 D46 -3.09344 -0.00001 -0.00082 0.00018 -0.00063 -3.09408 D47 3.12660 -0.00001 -0.00055 -0.00017 -0.00073 3.12587 D48 1.08357 -0.00001 -0.00005 -0.00012 -0.00017 1.08340 D49 -1.06435 0.00000 -0.00065 0.00029 -0.00035 -1.06471 D50 -1.06088 -0.00001 -0.00055 -0.00017 -0.00073 -1.06161 D51 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D52 1.03135 0.00000 -0.00064 0.00029 -0.00035 1.03100 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10425 0.00000 0.00004 -0.00008 -0.00004 -2.10428 D55 2.10971 0.00000 0.00028 -0.00022 0.00006 2.10977 D56 -2.10967 0.00000 -0.00029 0.00021 -0.00008 -2.10975 D57 2.06925 0.00000 -0.00025 0.00014 -0.00011 2.06914 D58 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D59 2.10429 0.00000 -0.00005 0.00006 0.00001 2.10430 D60 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D61 -2.06921 0.00000 0.00023 -0.00015 0.00008 -2.06912 D62 -1.85949 -0.00002 -0.00091 -0.00200 -0.00291 -1.86240 D63 0.22984 -0.00003 -0.00146 -0.00208 -0.00354 0.22629 D64 2.31098 -0.00003 -0.00108 -0.00216 -0.00323 2.30774 D65 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D66 -2.11988 -0.00002 -0.00070 0.00016 -0.00054 -2.12042 D67 2.13901 -0.00006 -0.00090 -0.00045 -0.00135 2.13766 D68 -2.13895 0.00006 0.00088 0.00043 0.00132 -2.13763 D69 2.02434 0.00004 0.00019 0.00060 0.00079 2.02513 D70 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D71 2.11993 0.00002 0.00068 -0.00017 0.00051 2.12044 D72 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D73 -2.02427 -0.00004 -0.00021 -0.00062 -0.00083 -2.02510 D74 1.72970 -0.00003 0.00237 0.00255 0.00492 1.73462 D75 -2.44282 0.00007 0.00316 0.00270 0.00586 -2.43696 D76 -0.38394 0.00007 0.00250 0.00360 0.00610 -0.37784 D77 0.38397 -0.00007 -0.00251 -0.00361 -0.00611 0.37785 D78 -1.72967 0.00003 -0.00238 -0.00256 -0.00493 -1.73461 D79 2.44285 -0.00007 -0.00317 -0.00271 -0.00588 2.43698 D80 1.85943 0.00002 0.00092 0.00202 0.00294 1.86238 D81 -0.22990 0.00003 0.00147 0.00210 0.00358 -0.22632 D82 -2.31104 0.00003 0.00109 0.00218 0.00327 -2.30777 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008097 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-1.492538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732718 1.294643 0.115823 2 6 0 -0.627299 0.669285 1.487242 3 6 0 -0.627315 -0.669511 1.487133 4 6 0 -0.732747 -1.294642 0.115611 5 6 0 -2.038958 -0.777943 -0.556760 6 6 0 -2.038943 0.778083 -0.556628 7 1 0 -0.713796 2.387930 0.150001 8 1 0 -0.557688 1.277420 2.385060 9 1 0 -0.557719 -1.277794 2.384851 10 1 0 -0.713850 -2.387935 0.149611 11 1 0 -2.104107 -1.168394 -1.580330 12 1 0 -2.903487 1.169762 -0.012269 13 1 0 -2.903514 -1.169698 -0.012475 14 1 0 -2.104093 1.168710 -1.580131 15 6 0 0.434662 -0.776961 -0.761635 16 8 0 1.723634 -1.143562 -0.277221 17 6 0 2.343050 -0.000034 0.276481 18 6 0 0.434675 0.777079 -0.761515 19 1 0 0.338361 -1.187917 -1.774269 20 1 0 2.244288 -0.000109 1.371863 21 1 0 3.402876 -0.000025 -0.005911 22 1 0 0.338367 1.188194 -1.774083 23 8 0 1.723661 1.143583 -0.277066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510952 0.000000 3 C 2.397811 1.338796 0.000000 4 C 2.589284 2.397812 1.510952 0.000000 5 C 2.540520 2.874926 2.486361 1.557321 0.000000 6 C 1.557321 2.486359 2.874923 2.540520 1.556025 7 H 1.093985 2.179320 3.338165 3.682781 3.504043 8 H 2.276042 1.086623 2.145148 3.434610 3.882394 9 H 3.434610 2.145148 1.086623 2.276042 3.331215 10 H 3.682781 3.338165 2.179320 1.093985 2.201578 11 H 3.290014 3.868854 3.440803 2.184670 1.097448 12 H 2.178128 2.771289 3.288174 3.286601 2.199416 13 H 3.286607 3.288186 2.771297 2.178129 1.094155 14 H 2.184671 3.440803 3.868854 3.290019 2.200224 15 C 2.534610 2.876950 2.489237 1.549322 2.482090 16 O 3.483244 3.453496 2.977353 2.492178 3.790636 17 C 3.341010 3.276721 3.276728 3.341020 4.527850 18 C 1.549322 2.489240 2.876954 2.534611 2.928972 19 H 3.298902 3.875455 3.440642 2.174927 2.702231 20 H 3.480888 2.950832 2.950846 3.480908 4.761387 21 H 4.335218 4.349688 4.349693 4.335225 5.524685 22 H 2.174925 3.440643 3.875454 3.298894 3.316511 23 O 2.492183 2.977373 3.453519 3.483256 4.234122 6 7 8 9 10 6 C 0.000000 7 H 2.201579 0.000000 8 H 3.331213 2.500617 0.000000 9 H 3.882390 4.296096 2.555214 0.000000 10 H 3.504042 4.775865 4.296096 2.500617 0.000000 11 H 2.200224 4.192189 4.908944 4.257457 2.532349 12 H 1.094155 2.510978 3.355822 4.152028 4.180660 13 H 2.199417 4.180667 4.152042 3.355832 2.510976 14 H 1.097448 2.532347 4.257455 4.908944 4.192195 15 C 2.928978 3.488061 3.886763 3.337069 2.178230 16 O 4.234121 4.312194 4.260672 3.508450 2.769833 17 C 4.527847 3.881066 3.806872 3.806882 3.881082 18 C 2.482089 2.178230 3.337073 3.886768 3.488062 19 H 3.316531 4.194822 4.917398 4.255504 2.499701 20 H 4.761379 3.993236 3.241870 3.241892 3.993268 21 H 5.524684 4.761683 4.799445 4.799452 4.761694 22 H 2.702220 2.499703 4.255508 4.917398 4.194813 23 O 3.790638 2.769834 3.508472 4.260699 4.312207 11 12 13 14 15 11 H 0.000000 12 H 2.926567 0.000000 13 H 1.759893 2.339459 0.000000 14 H 2.337104 1.759893 2.926562 0.000000 15 C 2.696077 3.936307 3.443676 3.301643 0.000000 16 O 4.043552 5.179953 4.634789 4.657861 1.424957 17 C 4.958832 5.383117 5.383125 4.958835 2.307216 18 C 3.301627 3.443674 3.936306 2.696080 1.554040 19 H 2.450233 4.378683 3.689715 3.399552 1.097081 20 H 5.384131 5.457472 5.457489 5.384126 2.903456 21 H 5.845574 6.413942 6.413947 5.845581 3.159911 22 H 3.399519 3.689708 4.378665 2.450226 2.212727 23 O 4.657848 4.634792 5.179963 4.043551 2.363221 16 17 18 19 20 16 O 0.000000 17 C 1.413477 0.000000 18 C 2.363222 2.307214 0.000000 19 H 2.040123 3.104097 2.212726 0.000000 20 H 2.073172 1.099825 2.903450 3.865435 0.000000 21 H 2.049668 1.096803 3.159912 3.732215 1.800163 22 H 3.097846 3.104103 1.097080 2.376111 3.865434 23 O 2.287145 1.413477 1.424957 3.097833 2.073174 21 22 23 21 H 0.000000 22 H 3.732227 0.000000 23 O 2.049665 2.040121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.731201 1.294641 0.107951 2 6 0 -0.632550 0.669381 1.479918 3 6 0 -0.632556 -0.669415 1.479903 4 6 0 -0.731211 -1.294643 0.107921 5 6 0 -2.034091 -0.778001 -0.570927 6 6 0 -2.034088 0.778024 -0.570904 7 1 0 -0.712456 2.387931 0.142146 8 1 0 -0.567377 1.277579 2.378026 9 1 0 -0.567389 -1.277635 2.377996 10 1 0 -0.712474 -2.387934 0.142090 11 1 0 -2.094183 -1.168525 -1.594779 12 1 0 -2.901311 1.169735 -0.030847 13 1 0 -2.901320 -1.169724 -0.030889 14 1 0 -2.094186 1.168579 -1.594743 15 6 0 0.440511 -0.777015 -0.763588 16 8 0 1.727078 -1.143573 -0.272790 17 6 0 2.343745 -0.000001 0.283883 18 6 0 0.440512 0.777025 -0.763577 19 1 0 0.349213 -1.188043 -1.776656 20 1 0 2.239576 0.000000 1.378764 21 1 0 3.404952 -0.000005 0.006727 22 1 0 0.349201 1.188069 -1.776637 23 8 0 1.727088 1.143573 -0.272795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404754 1.1623328 1.0593512 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093988212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000236 -0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.585709202 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 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 -0.000011815 0.000040103 -0.000100026 2 6 0.000013739 -0.000119434 0.000035850 3 6 0.000013637 0.000119350 0.000035865 4 6 -0.000011707 -0.000040013 -0.000099952 5 6 -0.000019865 -0.000025953 0.000028163 6 6 -0.000019825 0.000026004 0.000028260 7 1 0.000003055 -0.000042507 0.000003833 8 1 0.000004306 0.000033019 0.000014029 9 1 0.000004301 -0.000033012 0.000013994 10 1 0.000003058 0.000042527 0.000003847 11 1 -0.000002749 0.000002501 0.000007376 12 1 0.000014520 -0.000007290 -0.000018986 13 1 0.000014545 0.000007301 -0.000018945 14 1 -0.000002717 -0.000002484 0.000007348 15 6 -0.000042906 0.000163882 -0.000032313 16 8 0.000063593 -0.000090064 0.000070099 17 6 -0.000024257 -0.000000132 -0.000004026 18 6 -0.000042934 -0.000164019 -0.000032582 19 1 -0.000001720 0.000025140 0.000025433 20 1 0.000027595 0.000000102 -0.000055869 21 1 -0.000043597 -0.000000047 -0.000007331 22 1 -0.000001669 -0.000025239 0.000025338 23 8 0.000063413 0.000090263 0.000070595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164019 RMS 0.000049505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109770 RMS 0.000020911 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.91D-06 DEPred=-1.49D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0805D-02 Trust test= 1.28D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00518 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06890 Eigenvalues --- 0.07494 0.07567 0.07741 0.07920 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15076 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24131 0.24232 Eigenvalues --- 0.25538 0.25945 0.27386 0.28070 0.28664 Eigenvalues --- 0.30317 0.32831 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35728 0.35947 0.36215 0.37016 Eigenvalues --- 0.39112 0.39620 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.52108337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34809 -0.40175 0.04214 0.01139 0.00012 Iteration 1 RMS(Cart)= 0.00072543 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00005 -0.00001 0.00015 0.00013 2.85542 R2 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R3 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R4 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R5 2.52996 -0.00007 0.00000 -0.00008 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.92779 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R12 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R18 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R19 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R20 2.67109 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R22 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 A1 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A2 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A3 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A6 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A9 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A14 1.96498 0.00000 0.00005 -0.00010 -0.00004 1.96494 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A18 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A21 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A22 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A23 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A34 1.83096 0.00003 0.00007 0.00019 0.00026 1.83122 A35 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A36 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A37 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A38 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A39 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A40 1.88507 0.00004 0.00005 0.00045 0.00050 1.88556 A41 1.92112 0.00000 0.00038 -0.00026 0.00011 1.92123 A42 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A43 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A44 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A45 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A46 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98533 A47 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A48 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A49 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D2 -2.13428 0.00001 -0.00026 0.00001 -0.00026 -2.13453 D3 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D4 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D5 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D6 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D7 -0.95472 -0.00001 0.00006 -0.00004 0.00001 -0.95471 D8 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D9 -3.07831 0.00000 -0.00002 0.00005 0.00003 -3.07828 D10 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D11 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D12 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D13 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D14 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D15 -1.04184 -0.00001 -0.00013 -0.00001 -0.00013 -1.04197 D16 0.94596 0.00002 0.00014 0.00015 0.00030 0.94625 D17 3.09406 0.00001 0.00018 0.00005 0.00023 3.09429 D18 -1.09652 0.00000 0.00026 -0.00005 0.00021 -1.09631 D19 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D20 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D21 -3.12589 -0.00002 0.00018 -0.00015 0.00004 -3.12585 D22 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D23 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D24 1.06159 -0.00002 0.00017 -0.00027 -0.00009 1.06150 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D27 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D30 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D31 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D32 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D33 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D34 -2.14418 0.00001 0.00033 0.00014 0.00048 -2.14370 D35 0.95471 0.00001 -0.00005 0.00005 -0.00001 0.95471 D36 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D37 -1.16820 0.00000 -0.00013 0.00005 -0.00008 -1.16828 D38 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D39 -1.03923 0.00000 0.00015 -0.00011 0.00005 -1.03918 D40 0.99746 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D41 -1.08175 0.00002 0.00005 0.00011 0.00015 -1.08160 D42 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D43 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D44 1.09650 0.00000 -0.00026 0.00006 -0.00020 1.09630 D45 -0.94597 -0.00002 -0.00013 -0.00015 -0.00029 -0.94626 D46 -3.09408 -0.00001 -0.00017 -0.00005 -0.00022 -3.09430 D47 3.12587 0.00002 -0.00018 0.00015 -0.00003 3.12585 D48 1.08340 0.00000 -0.00006 -0.00006 -0.00011 1.08329 D49 -1.06471 0.00001 -0.00009 0.00005 -0.00005 -1.06475 D50 -1.06161 0.00002 -0.00017 0.00027 0.00010 -1.06150 D51 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D52 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 -2.10428 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10977 -0.00001 0.00000 -0.00002 -0.00002 2.10975 D56 -2.10975 0.00001 -0.00001 0.00001 0.00001 -2.10975 D57 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D58 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D59 2.10430 0.00001 0.00001 0.00009 0.00010 2.10440 D60 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D61 -2.06912 0.00000 0.00002 0.00007 0.00009 -2.06904 D62 -1.86240 -0.00002 -0.00083 -0.00092 -0.00174 -1.86415 D63 0.22629 -0.00001 -0.00098 -0.00080 -0.00178 0.22452 D64 2.30774 -0.00001 -0.00090 -0.00082 -0.00172 2.30602 D65 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D66 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12050 D67 2.13766 -0.00001 -0.00037 0.00002 -0.00034 2.13731 D68 -2.13763 0.00001 0.00036 -0.00003 0.00033 -2.13730 D69 2.02513 0.00001 0.00022 0.00003 0.00025 2.02538 D70 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D71 2.12044 0.00000 0.00014 -0.00007 0.00007 2.12051 D72 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D73 -2.02510 -0.00001 -0.00023 -0.00004 -0.00027 -2.02537 D74 1.73462 0.00003 0.00125 0.00187 0.00312 1.73774 D75 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43390 D76 -0.37784 0.00001 0.00168 0.00129 0.00297 -0.37487 D77 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37488 D78 -1.73461 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D79 2.43698 -0.00001 -0.00159 -0.00148 -0.00308 2.43390 D80 1.86238 0.00002 0.00084 0.00093 0.00176 1.86414 D81 -0.22632 0.00001 0.00099 0.00081 0.00180 -0.22452 D82 -2.30777 0.00001 0.00091 0.00083 0.00174 -2.30603 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005607 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.096171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733078 1.294557 0.115767 2 6 0 -0.627622 0.669264 1.487289 3 6 0 -0.627635 -0.669485 1.487180 4 6 0 -0.733104 -1.294554 0.115557 5 6 0 -2.039200 -0.777921 -0.556968 6 6 0 -2.039185 0.778059 -0.556841 7 1 0 -0.714097 2.387802 0.149915 8 1 0 -0.557803 1.277579 2.385000 9 1 0 -0.557828 -1.277948 2.384793 10 1 0 -0.714144 -2.387805 0.149527 11 1 0 -2.104205 -1.168377 -1.580546 12 1 0 -2.903832 1.169770 -0.012705 13 1 0 -2.903855 -1.169705 -0.012898 14 1 0 -2.104185 1.168683 -1.580355 15 6 0 0.434671 -0.776843 -0.761177 16 8 0 1.723193 -1.143813 -0.275810 17 6 0 2.343596 -0.000038 0.276416 18 6 0 0.434685 0.776965 -0.761053 19 1 0 0.338879 -1.187664 -1.773888 20 1 0 2.247255 -0.000121 1.371932 21 1 0 3.402722 -0.000026 -0.008420 22 1 0 0.338896 1.187950 -1.773697 23 8 0 1.723216 1.143835 -0.275635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 C 2.540412 2.875045 2.486527 1.557269 0.000000 6 C 1.557269 2.486526 2.875044 2.540412 1.555980 7 H 1.093943 2.179317 3.338078 3.682566 3.503910 8 H 2.276055 1.086650 2.145231 3.434672 3.882627 9 H 3.434672 2.145231 1.086650 2.276055 3.331433 10 H 3.682566 3.338078 2.179317 1.093943 2.201508 11 H 3.289911 3.868958 3.440945 2.184630 1.097449 12 H 2.178130 2.771575 3.288403 3.286549 2.199389 13 H 3.286551 3.288405 2.771576 2.178130 1.094137 14 H 2.184630 3.440944 3.868958 3.289912 2.200185 15 C 2.534436 2.876680 2.489002 1.549318 2.482285 16 O 3.483139 3.452839 2.976494 2.491844 3.790584 17 C 3.341812 3.277547 3.277549 3.341815 4.528635 18 C 1.549318 2.489003 2.876682 2.534436 2.929066 19 H 3.298683 3.875252 3.440526 2.174988 2.702599 20 H 3.483752 2.954031 2.954035 3.483758 4.764380 21 H 4.335459 4.350720 4.350721 4.335461 5.524539 22 H 2.174987 3.440527 3.875251 3.298680 3.316688 23 O 2.491846 2.976501 3.452847 3.483142 4.234155 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331432 2.500526 0.000000 9 H 3.882626 4.296141 2.555527 0.000000 10 H 3.503910 4.775608 4.296141 2.500526 0.000000 11 H 2.200185 4.192053 4.909136 4.257605 2.532278 12 H 1.094137 2.510974 3.356258 4.152476 4.180597 13 H 2.199389 4.180599 4.152478 3.356260 2.510973 14 H 1.097449 2.532277 4.257604 4.909136 4.192054 15 C 2.929068 3.487798 3.886397 3.336658 2.178155 16 O 4.234154 4.312069 4.259812 3.507116 2.769303 17 C 4.528634 3.881658 3.807433 3.807436 3.881663 18 C 2.482285 2.178155 3.336660 3.886399 3.487798 19 H 3.316693 4.194488 4.917093 4.255215 2.499744 20 H 4.764378 3.995637 3.244561 3.244568 3.995647 21 H 5.524539 4.761826 4.800676 4.800678 4.761830 22 H 2.702595 2.499745 4.255216 4.917093 4.194486 23 O 3.790585 2.769304 3.507123 4.259821 4.312073 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 1.759819 2.339474 0.000000 14 H 2.337060 1.759819 2.926508 0.000000 15 C 2.696398 3.936384 3.443838 3.301805 0.000000 16 O 4.043751 5.179890 4.634585 4.658144 1.424969 17 C 4.959462 5.384009 5.384011 4.959462 2.307384 18 C 3.301801 3.443838 3.936383 2.696398 1.553808 19 H 2.450798 4.378862 3.690085 3.399763 1.097056 20 H 5.386758 5.460730 5.460734 5.386755 2.904980 21 H 5.844901 6.414130 6.414131 5.844902 3.159020 22 H 3.399754 3.690082 4.378856 2.450795 2.212415 23 O 4.658141 4.634586 5.179893 4.043750 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363283 2.307383 0.000000 19 H 2.040217 3.103723 2.212415 0.000000 20 H 2.073096 1.099744 2.904978 3.866308 0.000000 21 H 2.049528 1.096758 3.159021 3.730214 1.800132 22 H 3.097913 3.103724 1.097056 2.375614 3.866308 23 O 2.287649 1.413533 1.424969 3.097909 2.073096 21 22 23 21 H 0.000000 22 H 3.730217 0.000000 23 O 2.049527 2.040216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.731372 1.294555 0.107863 2 6 0 -0.632221 0.669369 1.479904 3 6 0 -0.632223 -0.669380 1.479899 4 6 0 -0.731375 -1.294556 0.107853 5 6 0 -2.034368 -0.777986 -0.570714 6 6 0 -2.034366 0.777994 -0.570707 7 1 0 -0.712557 2.387803 0.142013 8 1 0 -0.566539 1.277754 2.377880 9 1 0 -0.566542 -1.277773 2.377869 10 1 0 -0.712563 -2.387804 0.141994 11 1 0 -2.094660 -1.168521 -1.594550 12 1 0 -2.901511 1.169739 -0.030586 13 1 0 -2.901514 -1.169735 -0.030598 14 1 0 -2.094660 1.168539 -1.594539 15 6 0 0.440417 -0.776902 -0.763540 16 8 0 1.726695 -1.143824 -0.272221 17 6 0 2.344541 0.000000 0.282765 18 6 0 0.440417 0.776906 -0.763535 19 1 0 0.349288 -1.187802 -1.776648 20 1 0 2.243161 0.000000 1.377826 21 1 0 3.404966 -0.000001 0.002805 22 1 0 0.349284 1.187812 -1.776641 23 8 0 1.726698 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066187466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000086 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 0.000002050 0.000024195 -0.000058774 2 6 0.000001495 -0.000043747 0.000021332 3 6 0.000001409 0.000043739 0.000021319 4 6 0.000002103 -0.000024154 -0.000058730 5 6 -0.000011680 -0.000031671 0.000011086 6 6 -0.000011671 0.000031692 0.000011147 7 1 0.000002367 -0.000015231 0.000005308 8 1 0.000001158 0.000010975 0.000005538 9 1 0.000001159 -0.000010973 0.000005543 10 1 0.000002357 0.000015222 0.000005302 11 1 0.000003069 0.000002710 0.000004381 12 1 0.000009752 -0.000003305 -0.000003656 13 1 0.000009761 0.000003303 -0.000003647 14 1 0.000003069 -0.000002721 0.000004379 15 6 -0.000055583 0.000082427 -0.000014438 16 8 0.000045090 0.000011825 0.000043925 17 6 -0.000004584 -0.000000029 -0.000061650 18 6 -0.000055603 -0.000082447 -0.000014526 19 1 -0.000008478 0.000007019 0.000005057 20 1 0.000010365 0.000000017 -0.000002712 21 1 0.000015853 -0.000000034 0.000024716 22 1 -0.000008470 -0.000007053 0.000005035 23 8 0.000045012 -0.000011760 0.000044065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082447 RMS 0.000026916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067107 RMS 0.000011621 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.00D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04596 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05543 0.06536 0.06884 Eigenvalues --- 0.07568 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10439 Eigenvalues --- 0.11750 0.12153 0.12471 0.14626 0.16000 Eigenvalues --- 0.16845 0.18528 0.20217 0.24231 0.24795 Eigenvalues --- 0.25538 0.25846 0.27423 0.28070 0.28584 Eigenvalues --- 0.30142 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33893 Eigenvalues --- 0.34492 0.35086 0.35954 0.36215 0.36339 Eigenvalues --- 0.39118 0.39464 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19461882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13421 -0.03418 -0.19106 0.08509 0.00594 Iteration 1 RMS(Cart)= 0.00014932 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R3 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R18 2.93627 -0.00007 -0.00022 -0.00012 -0.00034 2.93593 R19 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R22 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A2 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A3 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A4 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A5 1.85139 0.00000 0.00008 0.00000 0.00008 1.85146 A6 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A7 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A8 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A9 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A11 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A14 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A22 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A23 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A34 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A35 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A36 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A37 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A38 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A39 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A40 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A41 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A42 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A43 1.89905 0.00002 0.00004 0.00010 0.00014 1.89919 A44 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A45 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A46 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A47 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A48 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D2 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D3 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D4 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D5 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D6 2.14370 0.00000 -0.00010 0.00007 -0.00004 2.14366 D7 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D8 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D9 -3.07828 0.00000 -0.00004 0.00003 0.00000 -3.07828 D10 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D11 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D12 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D13 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D14 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D15 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D16 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D17 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09431 D18 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D19 -1.08329 0.00000 0.00003 0.00002 0.00005 -1.08325 D20 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D21 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D22 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D23 -1.03108 0.00000 -0.00007 -0.00002 -0.00010 -1.03118 D24 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D27 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D30 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D31 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D32 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D33 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D34 -2.14370 0.00000 0.00010 -0.00007 0.00004 -2.14366 D35 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D36 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D38 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D41 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D44 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D45 -0.94626 0.00000 -0.00005 0.00000 -0.00005 -0.94631 D46 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D47 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D48 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D49 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D50 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D51 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D52 1.03108 0.00000 0.00008 0.00003 0.00010 1.03118 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -1.86415 -0.00001 -0.00032 -0.00014 -0.00046 -1.86461 D63 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D64 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.12050 0.00000 0.00004 0.00000 0.00003 -2.12047 D67 2.13731 0.00000 0.00003 -0.00010 -0.00007 2.13724 D68 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02538 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.12051 0.00000 -0.00004 0.00000 -0.00004 2.12048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D74 1.73774 0.00000 0.00031 0.00028 0.00060 1.73834 D75 -2.43390 -0.00001 0.00037 0.00008 0.00045 -2.43345 D76 -0.37487 0.00001 0.00045 0.00027 0.00071 -0.37416 D77 0.37488 -0.00001 -0.00045 -0.00027 -0.00072 0.37416 D78 -1.73774 0.00000 -0.00032 -0.00028 -0.00060 -1.73834 D79 2.43390 0.00001 -0.00037 -0.00008 -0.00045 2.43345 D80 1.86414 0.00001 0.00032 0.00015 0.00046 1.86460 D81 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D82 -2.30603 0.00001 0.00031 0.00010 0.00041 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.014339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.425 -DE/DX = 0.0001 ! ! R18 R(15,18) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0997 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4135 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0971 -DE/DX = 0.0 ! ! R25 R(18,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 108.2596 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.5825 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8347 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.069 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.0766 -DE/DX = 0.0 ! ! A6 A(7,1,18) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,8) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2596 -DE/DX = 0.0 ! ! A14 A(3,4,10) 112.5825 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.8346 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.069 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.0766 -DE/DX = 0.0 ! ! A18 A(10,4,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2239 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.98 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.2238 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.98 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 113.7507 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.5188 -DE/DX = 0.0 ! ! A33 A(4,15,19) 109.3555 -DE/DX = 0.0 ! ! A34 A(16,15,18) 104.9214 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(18,15,19) 111.9965 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.7574 -DE/DX = 0.0 ! ! A38 A(16,17,20) 110.5276 -DE/DX = 0.0 ! ! A39 A(16,17,21) 108.8076 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.0347 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A42 A(20,17,23) 110.5276 -DE/DX = 0.0 ! ! A43 A(21,17,23) 108.8075 -DE/DX = 0.0 ! ! A44 A(1,18,15) 109.5188 -DE/DX = 0.0 ! ! A45 A(1,18,22) 109.3555 -DE/DX = 0.0 ! ! A46 A(1,18,23) 113.7508 -DE/DX = 0.0 ! ! A47 A(15,18,22) 111.9965 -DE/DX = 0.0 ! ! A48 A(15,18,23) 104.9214 -DE/DX = 0.0 ! ! A49 A(22,18,23) 107.2742 -DE/DX = 0.0 ! ! A50 A(17,23,18) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.2997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0752 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.8761 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -57.1264 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 122.8249 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.7008 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 66.9376 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -176.3723 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -178.7879 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -57.1495 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 59.5406 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 61.971 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -176.3907 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -59.7006 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 54.2162 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) 177.29 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -62.8138 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -62.0682 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 61.0056 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.0981 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 177.8494 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -59.0768 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 60.8195 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 179.9499 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.749 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 179.0752 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.1264 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 122.2997 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.8761 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.7007 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -66.9377 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 178.7878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 57.1494 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.971 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 59.7005 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 176.3906 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 62.8135 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -54.2165 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) -177.2903 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0979 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 62.0679 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -61.0059 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -60.8197 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -177.8496 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 59.0766 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.573 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -120.8796 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 118.5474 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -118.5472 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -106.8078 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) 12.8638 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 132.1255 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0002 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -121.4959 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 122.4589 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -122.4585 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 116.0455 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0003 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 121.4963 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0002 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -116.0449 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 99.5651 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -139.4519 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) -21.4786 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) 21.4788 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -99.5649 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 139.4522 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 106.8073 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) -12.8643 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) -132.1259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733078 1.294557 0.115767 2 6 0 -0.627622 0.669264 1.487289 3 6 0 -0.627635 -0.669485 1.487180 4 6 0 -0.733104 -1.294554 0.115557 5 6 0 -2.039200 -0.777921 -0.556968 6 6 0 -2.039185 0.778059 -0.556841 7 1 0 -0.714097 2.387802 0.149915 8 1 0 -0.557803 1.277579 2.385000 9 1 0 -0.557828 -1.277948 2.384793 10 1 0 -0.714144 -2.387805 0.149527 11 1 0 -2.104205 -1.168377 -1.580546 12 1 0 -2.903832 1.169770 -0.012705 13 1 0 -2.903855 -1.169705 -0.012898 14 1 0 -2.104185 1.168683 -1.580355 15 6 0 0.434671 -0.776843 -0.761177 16 8 0 1.723193 -1.143813 -0.275810 17 6 0 2.343596 -0.000038 0.276416 18 6 0 0.434685 0.776965 -0.761053 19 1 0 0.338879 -1.187664 -1.773888 20 1 0 2.247255 -0.000121 1.371932 21 1 0 3.402722 -0.000026 -0.008420 22 1 0 0.338896 1.187950 -1.773697 23 8 0 1.723216 1.143835 -0.275635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 C 2.540412 2.875045 2.486527 1.557269 0.000000 6 C 1.557269 2.486526 2.875044 2.540412 1.555980 7 H 1.093943 2.179317 3.338078 3.682566 3.503910 8 H 2.276055 1.086650 2.145231 3.434672 3.882627 9 H 3.434672 2.145231 1.086650 2.276055 3.331433 10 H 3.682566 3.338078 2.179317 1.093943 2.201508 11 H 3.289911 3.868958 3.440945 2.184630 1.097449 12 H 2.178130 2.771575 3.288403 3.286549 2.199389 13 H 3.286551 3.288405 2.771576 2.178130 1.094137 14 H 2.184630 3.440944 3.868958 3.289912 2.200185 15 C 2.534436 2.876680 2.489002 1.549318 2.482285 16 O 3.483139 3.452839 2.976494 2.491844 3.790584 17 C 3.341812 3.277547 3.277549 3.341815 4.528635 18 C 1.549318 2.489003 2.876682 2.534436 2.929066 19 H 3.298683 3.875252 3.440526 2.174988 2.702599 20 H 3.483752 2.954031 2.954035 3.483758 4.764380 21 H 4.335459 4.350720 4.350721 4.335461 5.524539 22 H 2.174987 3.440527 3.875251 3.298680 3.316688 23 O 2.491846 2.976501 3.452847 3.483142 4.234155 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331432 2.500526 0.000000 9 H 3.882626 4.296141 2.555527 0.000000 10 H 3.503910 4.775608 4.296141 2.500526 0.000000 11 H 2.200185 4.192053 4.909136 4.257605 2.532278 12 H 1.094137 2.510974 3.356258 4.152476 4.180597 13 H 2.199389 4.180599 4.152478 3.356260 2.510973 14 H 1.097449 2.532277 4.257604 4.909136 4.192054 15 C 2.929068 3.487798 3.886397 3.336658 2.178155 16 O 4.234154 4.312069 4.259812 3.507116 2.769303 17 C 4.528634 3.881658 3.807433 3.807436 3.881663 18 C 2.482285 2.178155 3.336660 3.886399 3.487798 19 H 3.316693 4.194488 4.917093 4.255215 2.499744 20 H 4.764378 3.995637 3.244561 3.244568 3.995647 21 H 5.524539 4.761826 4.800676 4.800678 4.761830 22 H 2.702595 2.499745 4.255216 4.917093 4.194486 23 O 3.790585 2.769304 3.507123 4.259821 4.312073 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 1.759819 2.339474 0.000000 14 H 2.337060 1.759819 2.926508 0.000000 15 C 2.696398 3.936384 3.443838 3.301805 0.000000 16 O 4.043751 5.179890 4.634585 4.658144 1.424969 17 C 4.959462 5.384009 5.384011 4.959462 2.307384 18 C 3.301801 3.443838 3.936383 2.696398 1.553808 19 H 2.450798 4.378862 3.690085 3.399763 1.097056 20 H 5.386758 5.460730 5.460734 5.386755 2.904980 21 H 5.844901 6.414130 6.414131 5.844902 3.159020 22 H 3.399754 3.690082 4.378856 2.450795 2.212415 23 O 4.658141 4.634586 5.179893 4.043750 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363283 2.307383 0.000000 19 H 2.040217 3.103723 2.212415 0.000000 20 H 2.073096 1.099744 2.904978 3.866308 0.000000 21 H 2.049528 1.096758 3.159021 3.730214 1.800132 22 H 3.097913 3.103724 1.097056 2.375614 3.866308 23 O 2.287649 1.413533 1.424969 3.097909 2.073096 21 22 23 21 H 0.000000 22 H 3.730217 0.000000 23 O 2.049527 2.040216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.731372 1.294555 0.107863 2 6 0 -0.632221 0.669369 1.479904 3 6 0 -0.632223 -0.669380 1.479899 4 6 0 -0.731375 -1.294556 0.107853 5 6 0 -2.034368 -0.777986 -0.570714 6 6 0 -2.034366 0.777994 -0.570707 7 1 0 -0.712557 2.387803 0.142013 8 1 0 -0.566539 1.277754 2.377880 9 1 0 -0.566542 -1.277773 2.377869 10 1 0 -0.712563 -2.387804 0.141994 11 1 0 -2.094660 -1.168521 -1.594550 12 1 0 -2.901511 1.169739 -0.030586 13 1 0 -2.901514 -1.169735 -0.030598 14 1 0 -2.094660 1.168539 -1.594539 15 6 0 0.440417 -0.776902 -0.763540 16 8 0 1.726695 -1.143824 -0.272221 17 6 0 2.344541 0.000000 0.282765 18 6 0 0.440417 0.776906 -0.763535 19 1 0 0.349288 -1.187802 -1.776648 20 1 0 2.243161 0.000000 1.377826 21 1 0 3.404966 -0.000001 0.002805 22 1 0 0.349284 1.187812 -1.776641 23 8 0 1.726698 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 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-0.01212 -0.04459 173 22 H 1S 0.00212 -0.00002 -0.00097 0.00000 -0.00001 174 2S 0.00043 -0.00097 -0.00360 -0.00001 -0.00050 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00002 176 2S 0.00011 0.00000 0.00003 -0.00004 -0.00027 177 2PX 0.00024 0.00000 0.00007 0.00001 0.00070 178 2PY 0.00010 0.00000 0.00015 -0.00003 -0.00097 179 2PZ 0.00001 0.00000 -0.00001 -0.00028 -0.00771 180 3S 0.00018 0.00002 0.00041 -0.00163 -0.00257 181 3PX 0.00013 0.00002 0.00047 0.00051 0.00347 182 3PY 0.00022 0.00004 0.00124 -0.00043 -0.00319 183 3PZ 0.00006 0.00000 -0.00012 -0.00665 -0.03076 184 4XX 0.00002 0.00000 0.00001 -0.00001 -0.00029 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00015 186 4ZZ 0.00000 0.00000 -0.00001 0.00007 0.00059 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00000 -0.00001 0.00002 0.00008 189 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00017 171 172 173 174 175 171 21 H 1S 0.22445 172 2S 0.11699 0.16892 173 22 H 1S 0.00000 0.00000 0.22177 174 2S 0.00001 0.00025 0.11748 0.17058 175 23 O 1S 0.00000 0.00008 0.00000 0.00014 2.07571 176 2S -0.00007 -0.00143 -0.00007 -0.00200 -0.04133 177 2PX -0.00021 -0.00449 -0.00001 0.00009 0.00000 178 2PY -0.00004 -0.00122 0.00000 -0.00001 0.00000 179 2PZ 0.00002 0.00065 -0.00024 -0.00550 0.00000 180 3S -0.00211 -0.00475 -0.00261 -0.01094 -0.04166 181 3PX -0.00432 -0.01643 0.00087 0.00396 0.00000 182 3PY -0.00042 -0.00340 -0.00001 0.00002 0.00000 183 3PZ 0.00056 0.00293 -0.00506 -0.02121 0.00000 184 4XX 0.00013 0.00094 0.00002 0.00001 -0.00055 185 4YY 0.00000 -0.00031 0.00000 0.00001 -0.00042 186 4ZZ -0.00001 -0.00021 0.00007 0.00059 -0.00041 187 4XY 0.00004 -0.00002 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00001 0.00009 0.00013 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36458 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99210 32 2S 0.70555 33 2PX 0.57244 34 2PY 0.76837 35 2PZ 0.71952 36 3S 0.52502 37 3PX 0.42257 38 3PY 0.19649 39 3PZ 0.20269 40 4XX -0.02404 41 4YY 0.00293 42 4ZZ 0.00779 43 4XY 0.00574 44 4XZ 0.00254 45 4YZ 0.01428 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29641 68 3PY 0.27492 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99223 77 2S 0.68010 78 2PX 0.69711 79 2PY 0.68298 80 2PZ 0.71298 81 3S 0.59657 82 3PX 0.29641 83 3PY 0.27492 84 3PZ 0.31778 85 4XX 0.00155 86 4YY -0.00242 87 4ZZ 0.00533 88 4XY 0.00710 89 4XZ 0.00687 90 4YZ 0.00696 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53063 96 2S 0.33829 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 O 1S 1.99232 123 2S 0.89334 124 2PX 0.87749 125 2PY 0.96183 126 2PZ 1.07858 127 3S 1.01987 128 3PX 0.47568 129 3PY 0.56538 130 3PZ 0.63507 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71840 140 2PY 0.53872 141 2PZ 0.73217 142 3S 0.44131 143 3PX 0.23053 144 3PY 0.10519 145 3PZ 0.24303 146 4XX 0.01302 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02011 152 18 C 1S 1.99261 153 2S 0.69756 154 2PX 0.60435 155 2PY 0.70764 156 2PZ 0.71347 157 3S 0.48199 158 3PX 0.13255 159 3PY 0.23491 160 3PZ 0.25930 161 4XX 0.00637 162 4YY -0.00086 163 4ZZ 0.00668 164 4XY 0.01078 165 4XZ 0.01509 166 4YZ 0.00783 167 19 H 1S 0.53916 168 2S 0.32744 169 20 H 1S 0.54247 170 2S 0.33106 171 21 H 1S 0.54209 172 2S 0.31910 173 22 H 1S 0.53916 174 2S 0.32744 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082385 0.360506 -0.045469 0.008008 -0.043913 0.327552 2 C 0.360506 4.941697 0.664726 -0.045469 -0.030771 -0.029883 3 C -0.045469 0.664726 4.941698 0.360505 -0.029883 -0.030771 4 C 0.008008 -0.045469 0.360505 5.082384 0.327552 -0.043913 5 C -0.043913 -0.030771 -0.029883 0.327552 5.111681 0.351543 6 C 0.327552 -0.029883 -0.030771 -0.043913 0.351543 5.111681 7 H 0.369219 -0.036686 0.006232 0.000148 0.005288 -0.036562 8 H -0.042708 0.367828 -0.047095 0.005446 -0.000116 0.003026 9 H 0.005446 -0.047095 0.367828 -0.042708 0.003026 -0.000116 10 H 0.000148 0.006232 -0.036686 0.369219 -0.036562 0.005288 11 H 0.001133 0.000968 0.005205 -0.036319 0.360620 -0.032473 12 H -0.025572 -0.004543 0.002201 0.001518 -0.030269 0.367222 13 H 0.001518 0.002201 -0.004543 -0.025572 0.367222 -0.030269 14 H -0.036319 0.005205 0.000968 0.001133 -0.032473 0.360620 15 C -0.048107 -0.028431 -0.026687 0.343218 -0.033795 -0.016249 16 O 0.000023 -0.000935 0.005344 -0.049861 0.002811 0.000215 17 C 0.000408 0.001171 0.001171 0.000408 -0.000047 -0.000047 18 C 0.343218 -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 19 H 0.002838 0.000872 0.005960 -0.064674 0.000160 0.000491 20 H 0.002649 0.001422 0.001422 0.002649 -0.000086 -0.000086 21 H -0.000444 0.000368 0.000368 -0.000444 0.000014 0.000014 22 H -0.064674 0.005960 0.000872 0.002838 0.000491 0.000160 23 O -0.049861 0.005344 -0.000935 0.000024 0.000215 0.002811 7 8 9 10 11 12 1 C 0.369219 -0.042708 0.005446 0.000148 0.001133 -0.025572 2 C -0.036686 0.367828 -0.047095 0.006232 0.000968 -0.004543 3 C 0.006232 -0.047095 0.367828 -0.036686 0.005205 0.002201 4 C 0.000148 0.005446 -0.042708 0.369219 -0.036319 0.001518 5 C 0.005288 -0.000116 0.003026 -0.036562 0.360620 -0.030269 6 C -0.036562 0.003026 -0.000116 0.005288 -0.032473 0.367222 7 H 0.606830 -0.005661 -0.000137 0.000001 -0.000157 -0.002562 8 H -0.005661 0.592201 -0.006758 -0.000137 0.000018 0.000506 9 H -0.000137 -0.006758 0.592201 -0.005661 -0.000170 -0.000009 10 H 0.000001 -0.000137 -0.005661 0.606830 -0.001858 -0.000133 11 H -0.000157 0.000018 -0.000170 -0.001858 0.605967 0.004279 12 H -0.002562 0.000506 -0.000009 -0.000133 0.004279 0.583397 13 H -0.000133 -0.000009 0.000506 -0.002562 -0.036783 -0.009863 14 H -0.001858 -0.000170 0.000018 -0.000157 -0.008683 -0.036783 15 C 0.005480 0.000063 0.002309 -0.037270 -0.005205 0.000220 16 O -0.000065 -0.000027 0.000132 0.000432 0.000069 0.000001 17 C -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 0.000002 18 C -0.037270 0.002309 0.000063 0.005480 0.001435 0.003783 19 H -0.000193 0.000019 -0.000173 -0.003932 0.006535 0.000020 20 H 0.000090 0.000313 0.000313 0.000090 -0.000003 0.000001 21 H -0.000004 -0.000003 -0.000003 -0.000004 0.000000 0.000000 22 H -0.003932 -0.000173 0.000019 -0.000193 -0.000441 -0.000230 23 O 0.000432 0.000132 -0.000027 -0.000065 0.000001 -0.000061 13 14 15 16 17 18 1 C 0.001518 -0.036319 -0.048107 0.000023 0.000408 0.343218 2 C 0.002201 0.005205 -0.028431 -0.000935 0.001171 -0.026687 3 C -0.004543 0.000968 -0.026687 0.005344 0.001171 -0.028431 4 C -0.025572 0.001133 0.343218 -0.049861 0.000408 -0.048107 5 C 0.367222 -0.032473 -0.033795 0.002811 -0.000047 -0.016249 6 C -0.030269 0.360620 -0.016249 0.000215 -0.000047 -0.033795 7 H -0.000133 -0.001858 0.005480 -0.000065 -0.000365 -0.037270 8 H -0.000009 -0.000170 0.000063 -0.000027 -0.000082 0.002309 9 H 0.000506 0.000018 0.002309 0.000132 -0.000082 0.000063 10 H -0.002562 -0.000157 -0.037270 0.000432 -0.000365 0.005480 11 H -0.036783 -0.008683 -0.005205 0.000069 -0.000008 0.001435 12 H -0.009863 -0.036783 0.000220 0.000001 0.000002 0.003783 13 H 0.583397 0.004279 0.003783 -0.000061 0.000002 0.000220 14 H 0.004279 0.605967 0.001435 0.000001 -0.000008 -0.005205 15 C 0.003783 0.001435 4.892630 0.246287 -0.059602 0.331143 16 O -0.000061 0.000001 0.246287 8.247638 0.264797 -0.036361 17 C 0.000002 -0.000008 -0.059602 0.264797 4.639607 -0.059602 18 C 0.000220 -0.005205 0.331143 -0.036361 -0.059602 4.892630 19 H -0.000230 -0.000441 0.365726 -0.041649 0.006309 -0.034798 20 H 0.000001 -0.000003 0.001235 -0.049626 0.358832 0.001235 21 H 0.000000 0.000000 0.003252 -0.034084 0.364983 0.003253 22 H 0.000020 0.006535 -0.034798 0.002296 0.006309 0.365726 23 O 0.000001 0.000069 -0.036361 -0.048662 0.264797 0.246287 19 20 21 22 23 1 C 0.002838 0.002649 -0.000444 -0.064674 -0.049861 2 C 0.000872 0.001422 0.000368 0.005960 0.005344 3 C 0.005960 0.001422 0.000368 0.000872 -0.000935 4 C -0.064674 0.002649 -0.000444 0.002838 0.000024 5 C 0.000160 -0.000086 0.000014 0.000491 0.000215 6 C 0.000491 -0.000086 0.000014 0.000160 0.002811 7 H -0.000193 0.000090 -0.000004 -0.003932 0.000432 8 H 0.000019 0.000313 -0.000003 -0.000173 0.000132 9 H -0.000173 0.000313 -0.000003 0.000019 -0.000027 10 H -0.003932 0.000090 -0.000004 -0.000193 -0.000065 11 H 0.006535 -0.000003 0.000000 -0.000441 0.000001 12 H 0.000020 0.000001 0.000000 -0.000230 -0.000061 13 H -0.000230 0.000001 0.000000 0.000020 0.000001 14 H -0.000441 -0.000003 0.000000 0.006535 0.000069 15 C 0.365726 0.001235 0.003252 -0.034798 -0.036361 16 O -0.041649 -0.049626 -0.034084 0.002296 -0.048662 17 C 0.006309 0.358832 0.364983 0.006309 0.264797 18 C -0.034798 0.001235 0.003253 0.365726 0.246287 19 H 0.627299 -0.000527 0.000260 -0.005568 0.002296 20 H -0.000527 0.673620 -0.069857 -0.000527 -0.049626 21 H 0.000260 -0.069857 0.627349 0.000260 -0.034084 22 H -0.005568 -0.000527 0.000260 0.627299 -0.041649 23 O 0.002296 -0.049626 -0.034084 -0.041649 8.247637 Mulliken charges: 1 1 C -0.147984 2 C -0.113998 3 C -0.113998 4 C -0.147984 5 C -0.276459 6 C -0.276459 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.131865 11 H 0.135870 12 H 0.146875 13 H 0.146875 14 H 0.135870 15 C 0.129723 16 O -0.508716 17 C 0.211411 18 C 0.129724 19 H 0.133402 20 H 0.126467 21 H 0.138807 22 H 0.133402 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016118 5 C 0.006286 6 C 0.006286 15 C 0.263126 16 O -0.508716 17 C 0.476684 18 C 0.263126 23 O -0.508716 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6755 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6154 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7014 YYYY= -445.6100 ZZZZ= -349.6688 XXXY= -0.0001 XXXZ= 5.4143 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066187466D+02 E-N=-2.515053766825D+03 KE= 4.960199764920D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611598 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188455 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349453 31 O -0.392427 1.552667 32 O -0.380534 1.272574 33 O -0.377141 1.418584 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237075 37 O -0.309059 1.459704 38 O -0.302317 1.580025 39 O -0.261942 1.612210 40 O -0.257652 2.138173 41 O -0.232180 1.732963 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288850 45 V 0.116760 0.925706 46 V 0.126804 1.647513 47 V 0.139419 1.036994 48 V 0.145294 1.227539 49 V 0.145501 1.326067 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462184 53 V 0.184130 1.231472 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206791 1.720963 57 V 0.211609 1.642382 58 V 0.224739 1.678879 59 V 0.228396 1.345013 60 V 0.238406 2.262721 61 V 0.239834 1.342936 62 V 0.256816 1.671843 63 V 0.284356 1.908824 64 V 0.316901 2.134017 65 V 0.344926 1.940994 66 V 0.412314 2.084237 67 V 0.414580 2.306737 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955129 71 V 0.535601 1.884558 72 V 0.540798 2.626999 73 V 0.559943 2.117021 74 V 0.564685 2.336916 75 V 0.581442 1.864690 76 V 0.596312 2.428200 77 V 0.607635 2.275307 78 V 0.616798 2.488715 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258091 84 V 0.708335 2.306682 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483153 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570433 92 V 0.841881 2.706106 93 V 0.854250 2.520524 94 V 0.856024 2.398353 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396613 98 V 0.889500 2.818866 99 V 0.899358 2.612438 100 V 0.919023 2.545506 101 V 0.931548 2.697228 102 V 0.948393 2.792777 103 V 0.962358 2.762709 104 V 0.964052 2.503737 105 V 0.977223 2.597614 106 V 1.008642 2.595914 107 V 1.070070 2.655762 108 V 1.107316 2.604109 109 V 1.108402 2.749576 110 V 1.147202 2.600386 111 V 1.178598 2.470609 112 V 1.195584 2.769825 113 V 1.215934 2.252886 114 V 1.272004 2.385668 115 V 1.284793 2.421371 116 V 1.300878 2.671133 117 V 1.385276 2.960361 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636167 2.820493 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707865 2.952998 128 V 1.712530 3.023376 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075337 133 V 1.834619 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147538 136 V 1.878026 3.566518 137 V 1.928306 3.416686 138 V 1.957434 3.268097 139 V 1.959291 3.421983 140 V 1.999321 3.447030 141 V 2.013071 3.952879 142 V 2.026601 3.614266 143 V 2.043210 3.410267 144 V 2.045765 3.629255 145 V 2.059921 3.704470 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626210 149 V 2.218585 3.817102 150 V 2.222344 3.630895 151 V 2.245368 3.718261 152 V 2.250938 3.954396 153 V 2.282067 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676165 156 V 2.364172 3.797308 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454276 3.866001 161 V 2.483784 3.936190 162 V 2.494378 3.967506 163 V 2.546863 4.033791 164 V 2.589885 4.107260 165 V 2.630359 4.334963 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696776 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205265 171 V 2.743157 4.380072 172 V 2.819702 4.336326 173 V 2.843540 4.520624 174 V 2.878589 4.677372 175 V 2.888330 4.567135 176 V 2.937286 4.677539 177 V 2.970390 4.504520 178 V 3.145812 5.105366 179 V 4.028665 10.807884 180 V 4.182259 10.211082 181 V 4.204141 10.679787 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418466 10.691729 185 V 4.422059 10.511249 186 V 4.564750 10.565204 187 V 4.570098 10.684286 188 V 4.723817 11.154866 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199764920D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|IA2514|23- Jan-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7330780476,1 .2945572928,0.1157673432|C,-0.6276216878,0.6692635403,1.4872891066|C,- 0.627634992,-0.6694852482,1.4871804324|C,-0.7331035122,-1.2945541975,0 .1155570543|C,-2.0391996567,-0.7779208924,-0.5569678962|C,-2.039184929 8,0.7780587624,-0.5568405976|H,-0.7140972338,2.3878024353,0.1499147747 |H,-0.5578028891,1.2775791308,2.3850001296|H,-0.5578282466,-1.27794805 51,2.3847926134|H,-0.7141439947,-2.3878052268,0.1495271728|H,-2.104205 458,-1.1683767233,-1.5805462731|H,-2.9038323615,1.1697697116,-0.012705 4897|H,-2.9038554147,-1.1697045593,-0.0128983628|H,-2.1041848556,1.168 6834577,-1.5803549038|C,0.4346713368,-0.7768425771,-0.7611771526|O,1.7 23193482,-1.1438134548,-0.2758103883|C,2.3435963064,-0.0000375209,0.27 64160167|C,0.4346851471,0.7769652151,-0.7610530858|H,0.3388786127,-1.1 876637988,-1.7738875963|H,2.2472550485,-0.0001212646,1.3719320372|H,3. 4027215787,-0.0000255497,-0.008420056|H,0.3388955088,1.187950156,-1.77 36973293|O,1.7232162591,1.1438353666,-0.2756345497||Version=EM64W-G09R evD.01|State=1-A|HF=-500.5857096|RMSD=4.147e-009|RMSF=2.692e-005|Dipol e=-0.6590067,0.0000041,0.0377169|Quadrupole=-0.6948258,-1.3340587,2.02 88845,-0.0001204,1.4614525,-0.0002701|PG=C01 [X(C9H12O2)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 7 minutes 43.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 13:27:35 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7330780476,1.2945572928,0.1157673432 C,0,-0.6276216878,0.6692635403,1.4872891066 C,0,-0.627634992,-0.6694852482,1.4871804324 C,0,-0.7331035122,-1.2945541975,0.1155570543 C,0,-2.0391996567,-0.7779208924,-0.5569678962 C,0,-2.0391849298,0.7780587624,-0.5568405976 H,0,-0.7140972338,2.3878024353,0.1499147747 H,0,-0.5578028891,1.2775791308,2.3850001296 H,0,-0.5578282466,-1.2779480551,2.3847926134 H,0,-0.7141439947,-2.3878052268,0.1495271728 H,0,-2.104205458,-1.1683767233,-1.5805462731 H,0,-2.9038323615,1.1697697116,-0.0127054897 H,0,-2.9038554147,-1.1697045593,-0.0128983628 H,0,-2.1041848556,1.1686834577,-1.5803549038 C,0,0.4346713368,-0.7768425771,-0.7611771526 O,0,1.723193482,-1.1438134548,-0.2758103883 C,0,2.3435963064,-0.0000375209,0.2764160167 C,0,0.4346851471,0.7769652151,-0.7610530858 H,0,0.3388786127,-1.1876637988,-1.7738875963 H,0,2.2472550485,-0.0001212646,1.3719320372 H,0,3.4027215787,-0.0000255497,-0.008420056 H,0,0.3388955088,1.187950156,-1.7736973293 O,0,1.7232162591,1.1438353666,-0.2756345497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5573 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.556 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.425 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0997 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2596 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.5825 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.8347 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.069 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 106.0766 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 109.7826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4405 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 124.0472 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.2596 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 112.5825 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.069 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 106.0766 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 109.7826 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2239 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.8463 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.2238 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.98 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 113.7507 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 109.3555 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 104.9214 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2743 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 111.9965 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.7574 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 110.5276 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 108.8076 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 108.0347 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 110.0784 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 110.5276 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 108.8075 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 109.5188 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 109.3555 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 113.7508 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 111.9965 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 104.9214 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 107.2742 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.749 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -122.2997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0752 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.8761 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -57.1264 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 122.8249 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -54.7008 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 66.9376 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -176.3723 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -178.7879 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -57.1495 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 59.5406 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 61.971 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -176.3907 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,14) -59.7006 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 54.2162 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) 177.29 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -62.8138 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -62.0682 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 61.0056 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -179.0981 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 177.8494 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -59.0768 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 60.8195 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 179.9499 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -179.9499 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -57.749 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 179.0752 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 57.1264 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 122.2997 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.8761 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -122.8248 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 54.7007 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 176.3722 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -66.9377 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 178.7878 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -59.5407 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 57.1494 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -61.971 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 59.7005 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,13) 176.3906 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 62.8135 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -54.2165 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) -177.2903 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 179.0979 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 62.0679 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -61.0059 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -60.8197 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -177.8496 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 59.0766 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.573 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -120.8796 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 118.5474 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.0001 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -118.5472 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -106.8078 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) 12.8638 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 132.1255 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) 0.0002 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -121.4959 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 122.4589 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -122.4585 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 116.0455 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) 0.0003 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 121.4963 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -116.0449 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 99.5651 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -139.4519 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) -21.4786 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) 21.4788 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -99.5649 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 139.4522 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 106.8073 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) -12.8643 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -132.1259 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733078 1.294557 0.115767 2 6 0 -0.627622 0.669264 1.487289 3 6 0 -0.627635 -0.669485 1.487180 4 6 0 -0.733104 -1.294554 0.115557 5 6 0 -2.039200 -0.777921 -0.556968 6 6 0 -2.039185 0.778059 -0.556841 7 1 0 -0.714097 2.387802 0.149915 8 1 0 -0.557803 1.277579 2.385000 9 1 0 -0.557828 -1.277948 2.384793 10 1 0 -0.714144 -2.387805 0.149527 11 1 0 -2.104205 -1.168377 -1.580546 12 1 0 -2.903832 1.169770 -0.012705 13 1 0 -2.903855 -1.169705 -0.012898 14 1 0 -2.104185 1.168683 -1.580355 15 6 0 0.434671 -0.776843 -0.761177 16 8 0 1.723193 -1.143813 -0.275810 17 6 0 2.343596 -0.000038 0.276416 18 6 0 0.434685 0.776965 -0.761053 19 1 0 0.338879 -1.187664 -1.773888 20 1 0 2.247255 -0.000121 1.371932 21 1 0 3.402722 -0.000026 -0.008420 22 1 0 0.338896 1.187950 -1.773697 23 8 0 1.723216 1.143835 -0.275635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511021 0.000000 5 C 2.540412 2.875045 2.486527 1.557269 0.000000 6 C 1.557269 2.486526 2.875044 2.540412 1.555980 7 H 1.093943 2.179317 3.338078 3.682566 3.503910 8 H 2.276055 1.086650 2.145231 3.434672 3.882627 9 H 3.434672 2.145231 1.086650 2.276055 3.331433 10 H 3.682566 3.338078 2.179317 1.093943 2.201508 11 H 3.289911 3.868958 3.440945 2.184630 1.097449 12 H 2.178130 2.771575 3.288403 3.286549 2.199389 13 H 3.286551 3.288405 2.771576 2.178130 1.094137 14 H 2.184630 3.440944 3.868958 3.289912 2.200185 15 C 2.534436 2.876680 2.489002 1.549318 2.482285 16 O 3.483139 3.452839 2.976494 2.491844 3.790584 17 C 3.341812 3.277547 3.277549 3.341815 4.528635 18 C 1.549318 2.489003 2.876682 2.534436 2.929066 19 H 3.298683 3.875252 3.440526 2.174988 2.702599 20 H 3.483752 2.954031 2.954035 3.483758 4.764380 21 H 4.335459 4.350720 4.350721 4.335461 5.524539 22 H 2.174987 3.440527 3.875251 3.298680 3.316688 23 O 2.491846 2.976501 3.452847 3.483142 4.234155 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331432 2.500526 0.000000 9 H 3.882626 4.296141 2.555527 0.000000 10 H 3.503910 4.775608 4.296141 2.500526 0.000000 11 H 2.200185 4.192053 4.909136 4.257605 2.532278 12 H 1.094137 2.510974 3.356258 4.152476 4.180597 13 H 2.199389 4.180599 4.152478 3.356260 2.510973 14 H 1.097449 2.532277 4.257604 4.909136 4.192054 15 C 2.929068 3.487798 3.886397 3.336658 2.178155 16 O 4.234154 4.312069 4.259812 3.507116 2.769303 17 C 4.528634 3.881658 3.807433 3.807436 3.881663 18 C 2.482285 2.178155 3.336660 3.886399 3.487798 19 H 3.316693 4.194488 4.917093 4.255215 2.499744 20 H 4.764378 3.995637 3.244561 3.244568 3.995647 21 H 5.524539 4.761826 4.800676 4.800678 4.761830 22 H 2.702595 2.499745 4.255216 4.917093 4.194486 23 O 3.790585 2.769304 3.507123 4.259821 4.312073 11 12 13 14 15 11 H 0.000000 12 H 2.926509 0.000000 13 H 1.759819 2.339474 0.000000 14 H 2.337060 1.759819 2.926508 0.000000 15 C 2.696398 3.936384 3.443838 3.301805 0.000000 16 O 4.043751 5.179890 4.634585 4.658144 1.424969 17 C 4.959462 5.384009 5.384011 4.959462 2.307384 18 C 3.301801 3.443838 3.936383 2.696398 1.553808 19 H 2.450798 4.378862 3.690085 3.399763 1.097056 20 H 5.386758 5.460730 5.460734 5.386755 2.904980 21 H 5.844901 6.414130 6.414131 5.844902 3.159020 22 H 3.399754 3.690082 4.378856 2.450795 2.212415 23 O 4.658141 4.634586 5.179893 4.043750 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363283 2.307383 0.000000 19 H 2.040217 3.103723 2.212415 0.000000 20 H 2.073096 1.099744 2.904978 3.866308 0.000000 21 H 2.049528 1.096758 3.159021 3.730214 1.800132 22 H 3.097913 3.103724 1.097056 2.375614 3.866308 23 O 2.287649 1.413533 1.424969 3.097909 2.073096 21 22 23 21 H 0.000000 22 H 3.730217 0.000000 23 O 2.049527 2.040216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.731372 1.294555 0.107863 2 6 0 -0.632221 0.669369 1.479904 3 6 0 -0.632223 -0.669380 1.479899 4 6 0 -0.731375 -1.294556 0.107853 5 6 0 -2.034368 -0.777986 -0.570714 6 6 0 -2.034366 0.777994 -0.570707 7 1 0 -0.712557 2.387803 0.142013 8 1 0 -0.566539 1.277754 2.377880 9 1 0 -0.566542 -1.277773 2.377869 10 1 0 -0.712563 -2.387804 0.141994 11 1 0 -2.094660 -1.168521 -1.594550 12 1 0 -2.901511 1.169739 -0.030586 13 1 0 -2.901514 -1.169735 -0.030598 14 1 0 -2.094660 1.168539 -1.594539 15 6 0 0.440417 -0.776902 -0.763540 16 8 0 1.726695 -1.143824 -0.272221 17 6 0 2.344541 0.000000 0.282765 18 6 0 0.440417 0.776906 -0.763535 19 1 0 0.349288 -1.187802 -1.776648 20 1 0 2.243161 0.000000 1.377826 21 1 0 3.404966 -0.000001 0.002805 22 1 0 0.349284 1.187812 -1.776641 23 8 0 1.726698 1.143824 -0.272222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406856 1.1622976 1.0592413 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382092643133 2.446355239255 0.203831813488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.382092643133 2.446355239255 0.203831813488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.382092643133 2.446355239255 0.203831813488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382092643133 2.446355239255 0.203831813488 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194725442279 1.264923170407 2.796613036922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194725442279 1.264923170407 2.796613036922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194725442279 1.264923170407 2.796613036922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194725442279 1.264923170407 2.796613036922 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.194728771870 -1.264945409154 2.796603031918 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.194728771870 -1.264945409154 2.796603031918 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.194728771870 -1.264945409154 2.796603031918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.194728771870 -1.264945409154 2.796603031918 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382098579633 -2.446356421213 0.203812248342 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.382098579633 -2.446356421213 0.203812248342 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.382098579633 -2.446356421213 0.203812248342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382098579633 -2.446356421213 0.203812248342 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.844397563493 -1.470180348447 -1.078492966549 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.844397563493 -1.470180348447 -1.078492966549 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.844397563493 -1.470180348447 -1.078492966549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.844397563493 -1.470180348447 -1.078492966549 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.844395093367 1.470195077296 -1.078479472806 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.844395093367 1.470195077296 -1.078479472806 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.844395093367 1.470195077296 -1.078479472806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.844395093367 1.470195077296 -1.078479472806 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.346538402317 4.512294440538 0.268365817482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.346538402317 4.512294440538 0.268365817482 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.070602654076 2.414605180918 4.493541244696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.070602654076 2.414605180918 4.493541244696 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.070608935902 -2.414641341597 4.493522016425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.070608935902 -2.414641341597 4.493522016425 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.346548960749 -4.512296189063 0.268330251896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.346548960749 -4.512296189063 0.268330251896 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.958334299893 -2.208185370074 -3.013263450049 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.958334299893 -2.208185370074 -3.013263450049 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.483061490203 2.210486844852 -0.057798504283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.483061490203 2.210486844852 -0.057798504283 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483066912483 -2.210478837281 -0.057821587469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483066912483 -2.210478837281 -0.057821587469 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.958333458407 2.208218343032 -3.013242877264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.958333458407 2.208218343032 -3.013242877264 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.832267014310 -1.468132208892 -1.442880658131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.832267014310 -1.468132208892 -1.442880658131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.832267014310 -1.468132208892 -1.442880658131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.832267014310 -1.468132208892 -1.442880658131 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.262981133222 -2.161514881529 -0.514424056245 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.262981133222 -2.161514881529 -0.514424056245 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.262981133222 -2.161514881529 -0.514424056245 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.262981133222 -2.161514881529 -0.514424056245 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.430541245468 -0.000000937893 0.534348371390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.430541245468 -0.000000937893 0.534348371390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.430541245468 -0.000000937893 0.534348371390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.430541245468 -0.000000937893 0.534348371390 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 0.832267814355 1.468138990875 -1.442872962420 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 0.832267814355 1.468138990875 -1.442872962420 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 0.832267814355 1.468138990875 -1.442872962420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 0.832267814355 1.468138990875 -1.442872962420 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.660057872113 -2.244621155919 -3.357378631041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.660057872113 -2.244621155919 -3.357378631041 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 4.238960112457 -0.000000879013 2.603714125359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 4.238960112457 -0.000000879013 2.603714125359 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 6.434453146657 -0.000002664537 0.005299981905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 6.434453146657 -0.000002664537 0.005299981905 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.660051118651 2.244638630551 -3.357365802863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.660051118651 2.244638630551 -3.357365802863 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262986989530 2.161514892052 -0.514425598470 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.262986989530 2.161514892052 -0.514425598470 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.262986989530 2.161514892052 -0.514425598470 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262986989530 2.161514892052 -0.514425598470 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066187466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\endo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.32D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31065 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 7 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 9 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 32 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 33 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 34 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 35 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 36 3S 0.00009 0.00025 0.00091 0.00003 0.00294 37 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 38 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 39 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 40 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 41 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 42 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 43 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 44 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 45 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 53 3PY 0.00004 -0.00017 -0.00067 0.00046 0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 64 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00066 -0.00049 0.00016 0.00054 0.00079 67 3PX 0.00044 -0.00027 0.00025 0.00044 0.00097 68 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 69 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 70 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 72 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 74 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 77 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 78 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 79 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 80 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 81 3S -0.00067 -0.00046 0.00016 0.00054 -0.00079 82 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 83 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 84 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 85 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 86 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 87 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 88 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 89 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 90 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 91 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 92 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 94 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 95 9 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 96 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 100 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 101 12 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 102 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 104 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 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3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99210 32 2S 0.70555 33 2PX 0.57244 34 2PY 0.76837 35 2PZ 0.71952 36 3S 0.52502 37 3PX 0.42257 38 3PY 0.19649 39 3PZ 0.20269 40 4XX -0.02404 41 4YY 0.00293 42 4ZZ 0.00779 43 4XY 0.00574 44 4XZ 0.00254 45 4YZ 0.01428 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29641 68 3PY 0.27492 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99223 77 2S 0.68010 78 2PX 0.69711 79 2PY 0.68298 80 2PZ 0.71298 81 3S 0.59657 82 3PX 0.29641 83 3PY 0.27492 84 3PZ 0.31778 85 4XX 0.00155 86 4YY -0.00242 87 4ZZ 0.00533 88 4XY 0.00710 89 4XZ 0.00687 90 4YZ 0.00696 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53063 96 2S 0.33829 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 O 1S 1.99232 123 2S 0.89334 124 2PX 0.87749 125 2PY 0.96183 126 2PZ 1.07858 127 3S 1.01987 128 3PX 0.47568 129 3PY 0.56538 130 3PZ 0.63507 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71840 140 2PY 0.53872 141 2PZ 0.73217 142 3S 0.44131 143 3PX 0.23053 144 3PY 0.10519 145 3PZ 0.24303 146 4XX 0.01302 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02011 152 18 C 1S 1.99261 153 2S 0.69756 154 2PX 0.60435 155 2PY 0.70764 156 2PZ 0.71347 157 3S 0.48199 158 3PX 0.13255 159 3PY 0.23491 160 3PZ 0.25930 161 4XX 0.00637 162 4YY -0.00086 163 4ZZ 0.00668 164 4XY 0.01078 165 4XZ 0.01509 166 4YZ 0.00783 167 19 H 1S 0.53916 168 2S 0.32744 169 20 H 1S 0.54247 170 2S 0.33106 171 21 H 1S 0.54209 172 2S 0.31910 173 22 H 1S 0.53916 174 2S 0.32744 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.360506 -0.045469 0.008008 -0.043913 0.327552 2 C 0.360506 4.941698 0.664726 -0.045469 -0.030771 -0.029883 3 C -0.045469 0.664726 4.941697 0.360505 -0.029883 -0.030771 4 C 0.008008 -0.045469 0.360505 5.082384 0.327552 -0.043913 5 C -0.043913 -0.030771 -0.029883 0.327552 5.111681 0.351543 6 C 0.327552 -0.029883 -0.030771 -0.043913 0.351543 5.111681 7 H 0.369219 -0.036686 0.006232 0.000148 0.005288 -0.036562 8 H -0.042708 0.367828 -0.047095 0.005446 -0.000116 0.003026 9 H 0.005446 -0.047095 0.367828 -0.042708 0.003026 -0.000116 10 H 0.000148 0.006232 -0.036686 0.369219 -0.036562 0.005288 11 H 0.001133 0.000968 0.005205 -0.036319 0.360620 -0.032473 12 H -0.025572 -0.004543 0.002201 0.001518 -0.030269 0.367222 13 H 0.001518 0.002201 -0.004543 -0.025572 0.367222 -0.030269 14 H -0.036319 0.005205 0.000968 0.001133 -0.032473 0.360620 15 C -0.048107 -0.028431 -0.026687 0.343218 -0.033795 -0.016249 16 O 0.000023 -0.000935 0.005344 -0.049861 0.002811 0.000215 17 C 0.000408 0.001171 0.001171 0.000408 -0.000047 -0.000047 18 C 0.343218 -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 19 H 0.002838 0.000872 0.005960 -0.064674 0.000160 0.000491 20 H 0.002649 0.001422 0.001422 0.002649 -0.000086 -0.000086 21 H -0.000444 0.000368 0.000368 -0.000444 0.000014 0.000014 22 H -0.064674 0.005960 0.000872 0.002838 0.000491 0.000160 23 O -0.049861 0.005344 -0.000935 0.000024 0.000215 0.002811 7 8 9 10 11 12 1 C 0.369219 -0.042708 0.005446 0.000148 0.001133 -0.025572 2 C -0.036686 0.367828 -0.047095 0.006232 0.000968 -0.004543 3 C 0.006232 -0.047095 0.367828 -0.036686 0.005205 0.002201 4 C 0.000148 0.005446 -0.042708 0.369219 -0.036319 0.001518 5 C 0.005288 -0.000116 0.003026 -0.036562 0.360620 -0.030269 6 C -0.036562 0.003026 -0.000116 0.005288 -0.032473 0.367222 7 H 0.606830 -0.005661 -0.000137 0.000001 -0.000157 -0.002562 8 H -0.005661 0.592201 -0.006758 -0.000137 0.000018 0.000506 9 H -0.000137 -0.006758 0.592201 -0.005661 -0.000170 -0.000009 10 H 0.000001 -0.000137 -0.005661 0.606830 -0.001858 -0.000133 11 H -0.000157 0.000018 -0.000170 -0.001858 0.605967 0.004279 12 H -0.002562 0.000506 -0.000009 -0.000133 0.004279 0.583397 13 H -0.000133 -0.000009 0.000506 -0.002562 -0.036783 -0.009863 14 H -0.001858 -0.000170 0.000018 -0.000157 -0.008683 -0.036783 15 C 0.005480 0.000063 0.002309 -0.037270 -0.005205 0.000220 16 O -0.000065 -0.000027 0.000132 0.000432 0.000069 0.000001 17 C -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 0.000002 18 C -0.037270 0.002309 0.000063 0.005480 0.001435 0.003783 19 H -0.000193 0.000019 -0.000173 -0.003932 0.006535 0.000020 20 H 0.000090 0.000313 0.000313 0.000090 -0.000003 0.000001 21 H -0.000004 -0.000003 -0.000003 -0.000004 0.000000 0.000000 22 H -0.003932 -0.000173 0.000019 -0.000193 -0.000441 -0.000230 23 O 0.000432 0.000132 -0.000027 -0.000065 0.000001 -0.000061 13 14 15 16 17 18 1 C 0.001518 -0.036319 -0.048107 0.000023 0.000408 0.343218 2 C 0.002201 0.005205 -0.028431 -0.000935 0.001171 -0.026687 3 C -0.004543 0.000968 -0.026687 0.005344 0.001171 -0.028431 4 C -0.025572 0.001133 0.343218 -0.049861 0.000408 -0.048107 5 C 0.367222 -0.032473 -0.033795 0.002811 -0.000047 -0.016249 6 C -0.030269 0.360620 -0.016249 0.000215 -0.000047 -0.033795 7 H -0.000133 -0.001858 0.005480 -0.000065 -0.000365 -0.037270 8 H -0.000009 -0.000170 0.000063 -0.000027 -0.000082 0.002309 9 H 0.000506 0.000018 0.002309 0.000132 -0.000082 0.000063 10 H -0.002562 -0.000157 -0.037270 0.000432 -0.000365 0.005480 11 H -0.036783 -0.008683 -0.005205 0.000069 -0.000008 0.001435 12 H -0.009863 -0.036783 0.000220 0.000001 0.000002 0.003783 13 H 0.583397 0.004279 0.003783 -0.000061 0.000002 0.000220 14 H 0.004279 0.605967 0.001435 0.000001 -0.000008 -0.005205 15 C 0.003783 0.001435 4.892630 0.246287 -0.059602 0.331143 16 O -0.000061 0.000001 0.246287 8.247638 0.264797 -0.036361 17 C 0.000002 -0.000008 -0.059602 0.264797 4.639607 -0.059602 18 C 0.000220 -0.005205 0.331143 -0.036361 -0.059602 4.892630 19 H -0.000230 -0.000441 0.365726 -0.041649 0.006309 -0.034798 20 H 0.000001 -0.000003 0.001235 -0.049626 0.358832 0.001235 21 H 0.000000 0.000000 0.003252 -0.034084 0.364983 0.003253 22 H 0.000020 0.006535 -0.034798 0.002296 0.006309 0.365726 23 O 0.000001 0.000069 -0.036361 -0.048662 0.264797 0.246287 19 20 21 22 23 1 C 0.002838 0.002649 -0.000444 -0.064674 -0.049861 2 C 0.000872 0.001422 0.000368 0.005960 0.005344 3 C 0.005960 0.001422 0.000368 0.000872 -0.000935 4 C -0.064674 0.002649 -0.000444 0.002838 0.000024 5 C 0.000160 -0.000086 0.000014 0.000491 0.000215 6 C 0.000491 -0.000086 0.000014 0.000160 0.002811 7 H -0.000193 0.000090 -0.000004 -0.003932 0.000432 8 H 0.000019 0.000313 -0.000003 -0.000173 0.000132 9 H -0.000173 0.000313 -0.000003 0.000019 -0.000027 10 H -0.003932 0.000090 -0.000004 -0.000193 -0.000065 11 H 0.006535 -0.000003 0.000000 -0.000441 0.000001 12 H 0.000020 0.000001 0.000000 -0.000230 -0.000061 13 H -0.000230 0.000001 0.000000 0.000020 0.000001 14 H -0.000441 -0.000003 0.000000 0.006535 0.000069 15 C 0.365726 0.001235 0.003252 -0.034798 -0.036361 16 O -0.041649 -0.049626 -0.034084 0.002296 -0.048662 17 C 0.006309 0.358832 0.364983 0.006309 0.264797 18 C -0.034798 0.001235 0.003253 0.365726 0.246287 19 H 0.627299 -0.000527 0.000260 -0.005568 0.002296 20 H -0.000527 0.673620 -0.069857 -0.000527 -0.049626 21 H 0.000260 -0.069857 0.627349 0.000260 -0.034084 22 H -0.005568 -0.000527 0.000260 0.627299 -0.041649 23 O 0.002296 -0.049626 -0.034084 -0.041649 8.247637 Mulliken charges: 1 1 C -0.147983 2 C -0.113998 3 C -0.113997 4 C -0.147983 5 C -0.276459 6 C -0.276459 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.131865 11 H 0.135870 12 H 0.146875 13 H 0.146875 14 H 0.135870 15 C 0.129723 16 O -0.508716 17 C 0.211411 18 C 0.129723 19 H 0.133402 20 H 0.126467 21 H 0.138807 22 H 0.133402 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017079 3 C 0.017080 4 C -0.016118 5 C 0.006286 6 C 0.006286 15 C 0.263125 16 O -0.508716 17 C 0.476685 18 C 0.263126 23 O -0.508716 APT charges: 1 1 C 0.049083 2 C -0.035102 3 C -0.035101 4 C 0.049084 5 C 0.091033 6 C 0.091033 7 H -0.043183 8 H 0.011831 9 H 0.011831 10 H -0.043183 11 H -0.042335 12 H -0.040329 13 H -0.040329 14 H -0.042335 15 C 0.434933 16 O -0.688286 17 C 0.839479 18 C 0.434933 19 H -0.070861 20 H -0.093061 21 H -0.079989 22 H -0.070860 23 O -0.688286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005900 2 C -0.023271 3 C -0.023270 4 C 0.005901 5 C 0.008369 6 C 0.008369 15 C 0.364072 16 O -0.688286 17 C 0.666429 18 C 0.364073 23 O -0.688286 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0455 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7015 YYYY= -445.6100 ZZZZ= -349.6688 XXXY= -0.0001 XXXZ= 5.4143 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0530 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066187466D+02 E-N=-2.515053764507D+03 KE= 4.960199756672D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611598 16 O -0.750885 1.498670 17 O -0.742102 1.487954 18 O -0.639410 1.697247 19 O -0.613844 1.655555 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004351 23 O -0.499175 1.573286 24 O -0.497109 1.188455 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470880 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552667 32 O -0.380534 1.272574 33 O -0.377141 1.418584 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237076 37 O -0.309059 1.459704 38 O -0.302317 1.580025 39 O -0.261942 1.612208 40 O -0.257652 2.138173 41 O -0.232180 1.732965 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126805 1.647512 47 V 0.139419 1.036994 48 V 0.145294 1.227539 49 V 0.145501 1.326068 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462184 53 V 0.184130 1.231472 54 V 0.185444 1.244473 55 V 0.195132 1.330528 56 V 0.206791 1.720962 57 V 0.211609 1.642383 58 V 0.224739 1.678879 59 V 0.228396 1.345013 60 V 0.238406 2.262722 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908824 64 V 0.316901 2.134017 65 V 0.344926 1.940994 66 V 0.412314 2.084231 67 V 0.414580 2.306743 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955128 71 V 0.535601 1.884558 72 V 0.540798 2.626999 73 V 0.559943 2.117022 74 V 0.564685 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428200 77 V 0.607635 2.275307 78 V 0.616798 2.488715 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306682 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483153 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570433 92 V 0.841881 2.706107 93 V 0.854250 2.520524 94 V 0.856024 2.398353 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396613 98 V 0.889500 2.818866 99 V 0.899358 2.612438 100 V 0.919023 2.545505 101 V 0.931548 2.697228 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964052 2.503737 105 V 0.977223 2.597614 106 V 1.008642 2.595913 107 V 1.070070 2.655761 108 V 1.107316 2.604109 109 V 1.108403 2.749577 110 V 1.147202 2.600386 111 V 1.178598 2.470609 112 V 1.195584 2.769825 113 V 1.215934 2.252886 114 V 1.272004 2.385668 115 V 1.284793 2.421371 116 V 1.300878 2.671133 117 V 1.385276 2.960361 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806169 124 V 1.636167 2.820493 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707865 2.952998 128 V 1.712530 3.023376 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075337 133 V 1.834619 3.160423 134 V 1.851491 3.053065 135 V 1.865303 3.147538 136 V 1.878026 3.566518 137 V 1.928306 3.416686 138 V 1.957434 3.268097 139 V 1.959291 3.421983 140 V 1.999321 3.447030 141 V 2.013071 3.952880 142 V 2.026601 3.614266 143 V 2.043210 3.410266 144 V 2.045765 3.629255 145 V 2.059921 3.704470 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626210 149 V 2.218585 3.817102 150 V 2.222344 3.630895 151 V 2.245368 3.718261 152 V 2.250938 3.954396 153 V 2.282067 3.635576 154 V 2.285167 3.656075 155 V 2.310645 3.676165 156 V 2.364172 3.797308 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454276 3.866001 161 V 2.483784 3.936190 162 V 2.494378 3.967506 163 V 2.546863 4.033791 164 V 2.589885 4.107260 165 V 2.630359 4.334963 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696776 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205265 171 V 2.743157 4.380072 172 V 2.819702 4.336326 173 V 2.843540 4.520624 174 V 2.878589 4.677372 175 V 2.888330 4.567135 176 V 2.937286 4.677539 177 V 2.970390 4.504520 178 V 3.145812 5.105366 179 V 4.028665 10.807884 180 V 4.182259 10.211082 181 V 4.204141 10.679787 182 V 4.275298 10.184722 183 V 4.293750 10.399079 184 V 4.418466 10.691729 185 V 4.422059 10.511249 186 V 4.564750 10.565204 187 V 4.570098 10.684286 188 V 4.723817 11.154866 189 V 4.981174 11.893042 Total kinetic energy from orbitals= 4.960199756672D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8770 -0.0007 -0.0005 0.0008 8.7538 9.6998 Low frequencies --- 82.0107 179.8857 221.6575 Diagonal vibrational polarizability: 11.8380797 3.6654243 7.4602069 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0105 179.8810 221.6571 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1508 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 -0.03 0.00 0.02 0.00 -0.01 0.04 2 6 -0.06 0.12 -0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 3 6 0.06 0.12 0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 4 6 0.06 0.03 0.07 -0.03 0.00 0.02 0.00 -0.01 -0.04 5 6 0.00 -0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 6 6 0.00 -0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 7 1 -0.12 0.04 -0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 8 1 -0.10 0.17 -0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 9 1 0.10 0.17 0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 10 1 0.12 0.04 0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 11 1 -0.10 -0.22 0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 12 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 13 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 14 1 0.10 -0.22 -0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 15 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 16 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 17 6 0.00 -0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 18 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 19 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 20 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 21 1 0.00 -0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 22 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 23 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0806 340.8107 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9146 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 2 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 3 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 4 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 5 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 6 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 7 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 8 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 9 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 10 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 11 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 13 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 17 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 18 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 19 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 20 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 21 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 22 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3577 482.8106 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 3 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 4 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 5 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 6 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 7 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 10 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 11 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 12 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 15 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 17 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 18 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 19 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 20 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 21 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 23 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 2 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 3 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 4 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 5 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 6 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 7 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 8 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 9 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 10 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 11 1 -0.04 0.03 0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 12 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 13 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.09 0.06 0.11 14 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 15 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 17 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 18 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 19 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 20 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 23 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.3296 791.6755 812.5850 Red. masses -- 7.1261 2.1583 4.8430 Frc consts -- 2.3261 0.7970 1.8841 IR Inten -- 3.8499 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 2 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 4 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 5 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 6 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 7 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 8 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 10 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 11 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 12 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 13 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 14 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 15 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 17 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 18 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 19 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 20 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7066 859.3940 865.8207 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 2 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 3 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 4 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 5 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 6 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 7 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 8 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 9 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 10 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 11 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 12 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 13 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 14 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 15 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 17 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 18 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 19 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 21 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 22 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 23 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2199 959.8042 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 2 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 3 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 4 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 5 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 6 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 7 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 8 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 9 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 10 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 11 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 12 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 14 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 16 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 17 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 18 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 19 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5415 999.6205 1003.2431 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1221 9.9729 3.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 2 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 3 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 4 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 5 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 6 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 7 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 8 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 9 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 10 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 11 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 12 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 13 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 14 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 15 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 16 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 17 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 18 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 19 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 20 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 22 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6197 1055.8810 Red. masses -- 3.8593 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1445 8.9836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 2 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 3 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 4 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 5 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 6 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 9 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 10 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 11 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 12 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 18 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 19 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 20 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 23 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6994 1114.8401 1140.4463 Red. masses -- 6.9740 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0120 0.1833 165.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 2 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 3 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 4 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 5 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 6 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 7 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 8 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 9 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 10 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 11 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 12 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 13 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 14 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 15 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 16 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 17 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 18 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 19 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 20 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 21 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 22 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 23 8 0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9777 1195.8849 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5713 14.4067 112.9432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 4 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 5 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 6 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 7 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 8 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 9 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 10 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 11 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 12 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 13 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 14 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 15 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 16 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 17 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 19 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 20 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 21 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 22 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 23 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2289 1223.0209 1262.4159 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 2 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 5 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 6 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 7 1 0.21 -0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 8 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 9 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 10 1 0.21 0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 12 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 13 1 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 14 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 17 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 18 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 19 1 0.02 -0.02 0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 20 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 21 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 1 0.02 0.02 0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 23 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1742 1326.5206 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 -0.01 -0.04 2 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.02 3 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.02 4 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 -0.01 0.04 5 6 0.01 0.01 -0.04 0.04 -0.01 0.06 0.01 -0.03 0.01 6 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 -0.01 -0.03 -0.01 7 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 0.20 -0.02 0.13 8 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 9 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 10 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 -0.20 -0.02 -0.13 11 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 -0.13 0.18 -0.06 12 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 0.01 -0.01 0.01 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 -0.01 -0.01 -0.01 14 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 0.13 0.18 0.06 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 0.03 0.08 -0.07 16 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 0.07 19 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 0.20 20 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 21 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 22 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 -0.20 23 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 40 41 42 A A A Frequencies -- 1344.2450 1357.9295 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 2 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 3 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 4 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 5 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 6 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 8 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 9 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 10 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 11 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 12 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 13 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 14 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 16 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 19 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 20 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 22 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1238 1377.1692 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 2 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 3 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 5 6 0.02 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 6 6 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.02 0.05 -0.01 7 1 0.01 0.02 -0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 8 1 -0.02 0.31 -0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 9 1 0.02 0.31 0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 10 1 -0.01 0.02 0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 11 1 -0.04 0.05 -0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 12 1 0.07 0.11 0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 13 1 -0.07 0.11 -0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 14 1 0.04 0.05 0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 15 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 16 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 19 1 -0.53 0.02 0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 20 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 22 1 0.53 0.02 -0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 23 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1109 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5456 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 2 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.04 -0.09 0.01 0.00 0.01 0.01 0.01 0.01 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 6 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 7 1 0.00 -0.04 -0.23 0.04 0.00 -0.01 0.01 0.01 0.01 8 1 0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 9 1 -0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 10 1 0.00 -0.04 0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 11 1 0.08 -0.19 0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 12 1 -0.01 -0.07 0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 13 1 0.01 -0.07 -0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 14 1 -0.08 -0.19 -0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 15 6 0.04 0.04 -0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 16 8 0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 0.01 0.05 0.02 0.01 0.01 0.00 0.00 19 1 -0.35 -0.18 0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 20 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 21 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 22 1 0.35 -0.18 -0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 23 8 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6844 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5871 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 10 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 11 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 12 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 19 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 20 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 22 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0886 3042.4307 3046.0039 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7819 1.1459 32.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 6 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 12 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 14 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 19 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 0.03 0.19 0.47 20 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.04 0.04 -0.18 0.44 -0.03 0.19 -0.47 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9058 3061.7892 3075.8400 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0210 102.5435 88.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 6 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 12 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 13 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 14 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 15 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 18 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 19 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 20 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4877 3098.4029 3099.9983 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 6 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 7 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 10 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 11 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 12 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 13 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 22 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2458 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 9 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 10 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379861552.735841703.80556 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50112 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.56 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150353D-76 -76.822887 -176.891234 Total V=0 0.147898D+16 15.169962 34.930128 Vib (Bot) 0.372485D-90 -90.428891 -208.220216 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111662D+01 0.047906 0.110308 Vib (Bot) 3 0.891765D+00 -0.049750 -0.114553 Vib (Bot) 4 0.885540D+00 -0.052792 -0.121558 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638194 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366402D+02 1.563958 3.601146 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172346D+01 0.236400 0.544331 Vib (V=0) 3 0.152237D+01 0.182521 0.420269 Vib (V=0) 4 0.151695D+01 0.180970 0.416700 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002049 0.000024211 -0.000058825 2 6 0.000001493 -0.000043691 0.000021331 3 6 0.000001405 0.000043634 0.000021294 4 6 0.000002114 -0.000024163 -0.000058734 5 6 -0.000011659 -0.000031704 0.000011098 6 6 -0.000011656 0.000031713 0.000011147 7 1 0.000002365 -0.000015235 0.000005314 8 1 0.000001162 0.000010982 0.000005555 9 1 0.000001161 -0.000010955 0.000005541 10 1 0.000002354 0.000015244 0.000005303 11 1 0.000003064 0.000002715 0.000004381 12 1 0.000009738 -0.000003302 -0.000003649 13 1 0.000009751 0.000003307 -0.000003646 14 1 0.000003066 -0.000002721 0.000004379 15 6 -0.000055590 0.000082404 -0.000014406 16 8 0.000045104 0.000011862 0.000043942 17 6 -0.000004624 -0.000000039 -0.000061666 18 6 -0.000055602 -0.000082433 -0.000014505 19 1 -0.000008481 0.000007022 0.000005047 20 1 0.000010374 0.000000020 -0.000002724 21 1 0.000015855 -0.000000032 0.000024716 22 1 -0.000008475 -0.000007050 0.000005025 23 8 0.000045031 -0.000011787 0.000044082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082433 RMS 0.000026916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067094 RMS 0.000011620 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015595 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R3 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R18 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R19 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A2 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A3 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A4 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A5 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A6 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A22 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A34 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A37 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A38 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A39 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A40 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A41 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A42 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A43 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A44 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A45 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A46 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A47 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A48 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D2 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D3 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D4 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D5 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D8 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D9 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D10 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D11 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D12 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D13 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D14 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D15 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D16 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D17 3.09429 0.00000 0.00000 0.00003 0.00003 3.09433 D18 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D19 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D20 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D21 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D22 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D23 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D24 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D27 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D30 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D31 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D33 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D41 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D43 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D44 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D45 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D46 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D47 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D48 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D49 -1.06475 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D50 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D51 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D52 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D63 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D64 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D67 2.13731 0.00000 0.00000 -0.00007 -0.00007 2.13724 D68 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D74 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D75 -2.43390 -0.00001 0.00000 0.00039 0.00039 -2.43351 D76 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D77 0.37488 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D78 -1.73774 0.00000 0.00000 -0.00065 -0.00065 -1.73839 D79 2.43390 0.00001 0.00000 -0.00039 -0.00039 2.43351 D80 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D81 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D82 -2.30603 0.00001 0.00000 0.00041 0.00041 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-6.174076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.425 -DE/DX = 0.0001 ! ! R18 R(15,18) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0997 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4135 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0971 -DE/DX = 0.0 ! ! R25 R(18,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 108.2596 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.5825 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8347 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.069 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.0766 -DE/DX = 0.0 ! ! A6 A(7,1,18) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,8) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2596 -DE/DX = 0.0 ! ! A14 A(3,4,10) 112.5825 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.8346 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.069 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.0766 -DE/DX = 0.0 ! ! A18 A(10,4,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2239 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.98 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.2238 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.98 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 113.7507 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.5188 -DE/DX = 0.0 ! ! A33 A(4,15,19) 109.3555 -DE/DX = 0.0 ! ! A34 A(16,15,18) 104.9214 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(18,15,19) 111.9965 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.7574 -DE/DX = 0.0 ! ! A38 A(16,17,20) 110.5276 -DE/DX = 0.0 ! ! A39 A(16,17,21) 108.8076 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.0347 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.0784 -DE/DX = 0.0 ! ! A42 A(20,17,23) 110.5276 -DE/DX = 0.0 ! ! A43 A(21,17,23) 108.8075 -DE/DX = 0.0 ! ! A44 A(1,18,15) 109.5188 -DE/DX = 0.0 ! ! A45 A(1,18,22) 109.3555 -DE/DX = 0.0 ! ! A46 A(1,18,23) 113.7508 -DE/DX = 0.0 ! ! A47 A(15,18,22) 111.9965 -DE/DX = 0.0 ! ! A48 A(15,18,23) 104.9214 -DE/DX = 0.0 ! ! A49 A(22,18,23) 107.2742 -DE/DX = 0.0 ! ! A50 A(17,23,18) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.2997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0752 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.8761 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -57.1264 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 122.8249 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.7008 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 66.9376 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -176.3723 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -178.7879 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -57.1495 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 59.5406 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 61.971 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -176.3907 -DE/DX = 0.0 ! ! D15 D(18,1,6,14) -59.7006 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 54.2162 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) 177.29 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -62.8138 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -62.0682 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 61.0056 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.0981 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 177.8494 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -59.0768 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 60.8195 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 179.9499 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.749 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 179.0752 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.1264 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 122.2997 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.8761 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.7007 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -66.9377 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 178.7878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 57.1494 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.971 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 59.7005 -DE/DX = 0.0 ! ! D43 D(15,4,5,13) 176.3906 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 62.8135 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -54.2165 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) -177.2903 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0979 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 62.0679 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -61.0059 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -60.8197 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -177.8496 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 59.0766 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.573 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -120.8796 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 118.5474 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -118.5472 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -106.8078 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) 12.8638 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 132.1255 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) 0.0002 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -121.4959 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 122.4589 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -122.4585 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 116.0455 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0003 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 121.4963 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0002 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -116.0449 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 99.5651 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -139.4519 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) -21.4786 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) 21.4788 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -99.5649 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 139.4522 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 106.8073 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) -12.8643 -DE/DX = 0.0 ! ! 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705,-0.00000502,-0.00004503,0.00001179,-0.00004408|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 12 minutes 34.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 13:40:10 2017.