Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 980. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduc t_optmin_631gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72383 -1.30236 -0.09975 C 0.7242 1.3024 -0.09838 C -0.42773 0.77908 0.80277 C -0.42784 -0.7797 0.80213 H 0.70664 -2.4084 -0.14579 H 0.70729 2.40848 -0.14338 C 2.04044 0.77278 0.53668 H 2.90192 1.15519 -0.03906 H 2.15714 1.16478 1.56082 C 2.03992 -0.77374 0.5366 H 2.15507 -1.16587 1.5608 H 2.90161 -1.15679 -0.03833 C 0.60067 -0.66995 -1.47015 H 0.52266 -1.30837 -2.33548 C 0.60093 0.67144 -1.46951 H 0.52301 1.3108 -2.33416 H -0.40463 1.23298 1.81116 H -0.40478 -1.23452 1.81006 O -1.72258 1.15201 0.28382 O -1.72291 -1.15206 0.28314 C -2.32556 0.00023 -0.33541 H -3.38854 0.00039 -0.0597 H -2.1067 0.00065 -1.41242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5533 estimate D2E/DX2 ! ! R2 R(1,5) 1.1071 estimate D2E/DX2 ! ! R3 R(1,10) 1.5545 estimate D2E/DX2 ! ! R4 R(1,13) 1.5143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5533 estimate D2E/DX2 ! ! R6 R(2,6) 1.1071 estimate D2E/DX2 ! ! R7 R(2,7) 1.5544 estimate D2E/DX2 ! ! R8 R(2,15) 1.5144 estimate D2E/DX2 ! ! R9 R(3,4) 1.5588 estimate D2E/DX2 ! ! R10 R(3,17) 1.1061 estimate D2E/DX2 ! ! R11 R(3,19) 1.444 estimate D2E/DX2 ! ! R12 R(4,18) 1.106 estimate D2E/DX2 ! ! R13 R(4,20) 1.444 estimate D2E/DX2 ! ! R14 R(7,8) 1.1045 estimate D2E/DX2 ! ! R15 R(7,9) 1.1028 estimate D2E/DX2 ! ! R16 R(7,10) 1.5465 estimate D2E/DX2 ! ! R17 R(10,11) 1.1027 estimate D2E/DX2 ! ! R18 R(10,12) 1.1044 estimate D2E/DX2 ! ! R19 R(13,14) 1.0782 estimate D2E/DX2 ! ! R20 R(13,15) 1.3414 estimate D2E/DX2 ! ! R21 R(15,16) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0981 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(4,1,5) 110.4123 estimate D2E/DX2 ! ! A2 A(4,1,10) 105.9984 estimate D2E/DX2 ! ! A3 A(4,1,13) 108.9418 estimate D2E/DX2 ! ! A4 A(5,1,10) 111.7087 estimate D2E/DX2 ! ! A5 A(5,1,13) 112.2297 estimate D2E/DX2 ! ! A6 A(10,1,13) 107.2954 estimate D2E/DX2 ! ! A7 A(3,2,6) 110.4162 estimate D2E/DX2 ! ! A8 A(3,2,7) 106.0303 estimate D2E/DX2 ! ! A9 A(3,2,15) 108.937 estimate D2E/DX2 ! ! A10 A(6,2,7) 111.7115 estimate D2E/DX2 ! ! A11 A(6,2,15) 112.2224 estimate D2E/DX2 ! ! A12 A(7,2,15) 107.2701 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.6766 estimate D2E/DX2 ! ! A14 A(2,3,17) 112.0341 estimate D2E/DX2 ! ! A15 A(2,3,19) 111.6844 estimate D2E/DX2 ! ! A16 A(4,3,17) 114.2517 estimate D2E/DX2 ! ! A17 A(4,3,19) 104.9552 estimate D2E/DX2 ! ! A18 A(17,3,19) 103.9095 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6735 estimate D2E/DX2 ! ! A20 A(1,4,18) 112.0418 estimate D2E/DX2 ! ! A21 A(1,4,20) 111.6845 estimate D2E/DX2 ! ! A22 A(3,4,18) 114.2577 estimate D2E/DX2 ! ! A23 A(3,4,20) 104.9556 estimate D2E/DX2 ! ! A24 A(18,4,20) 103.8975 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.2404 estimate D2E/DX2 ! ! A26 A(2,7,9) 110.3589 estimate D2E/DX2 ! ! A27 A(2,7,10) 109.9018 estimate D2E/DX2 ! ! A28 A(8,7,9) 106.1698 estimate D2E/DX2 ! ! A29 A(8,7,10) 110.2719 estimate D2E/DX2 ! ! A30 A(9,7,10) 110.827 estimate D2E/DX2 ! ! A31 A(1,10,7) 109.8989 estimate D2E/DX2 ! ! A32 A(1,10,11) 110.3456 estimate D2E/DX2 ! ! A33 A(1,10,12) 109.2395 estimate D2E/DX2 ! ! A34 A(7,10,11) 110.8251 estimate D2E/DX2 ! ! A35 A(7,10,12) 110.2791 estimate D2E/DX2 ! ! A36 A(11,10,12) 106.1822 estimate D2E/DX2 ! ! A37 A(1,13,14) 119.0067 estimate D2E/DX2 ! ! A38 A(1,13,15) 114.6567 estimate D2E/DX2 ! ! A39 A(14,13,15) 126.3365 estimate D2E/DX2 ! ! A40 A(2,15,13) 114.651 estimate D2E/DX2 ! ! A41 A(2,15,16) 119.0071 estimate D2E/DX2 ! ! A42 A(13,15,16) 126.3419 estimate D2E/DX2 ! ! A43 A(3,19,21) 108.8721 estimate D2E/DX2 ! ! A44 A(4,20,21) 108.8677 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2651 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2918 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7372 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3004 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7498 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0274 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -177.4347 estimate D2E/DX2 ! ! D2 D(5,1,4,18) 54.5791 estimate D2E/DX2 ! ! D3 D(5,1,4,20) -61.5152 estimate D2E/DX2 ! ! D4 D(10,1,4,3) 61.416 estimate D2E/DX2 ! ! D5 D(10,1,4,18) -66.5702 estimate D2E/DX2 ! ! D6 D(10,1,4,20) 177.3355 estimate D2E/DX2 ! ! D7 D(13,1,4,3) -53.7589 estimate D2E/DX2 ! ! D8 D(13,1,4,18) 178.255 estimate D2E/DX2 ! ! D9 D(13,1,4,20) 62.1606 estimate D2E/DX2 ! ! D10 D(4,1,10,7) -61.5888 estimate D2E/DX2 ! ! D11 D(4,1,10,11) 60.923 estimate D2E/DX2 ! ! D12 D(4,1,10,12) 177.2975 estimate D2E/DX2 ! ! D13 D(5,1,10,7) 178.1017 estimate D2E/DX2 ! ! D14 D(5,1,10,11) -59.3865 estimate D2E/DX2 ! ! D15 D(5,1,10,12) 56.988 estimate D2E/DX2 ! ! D16 D(13,1,10,7) 54.7037 estimate D2E/DX2 ! ! D17 D(13,1,10,11) 177.2156 estimate D2E/DX2 ! ! D18 D(13,1,10,12) -66.4099 estimate D2E/DX2 ! ! D19 D(4,1,13,14) -123.3013 estimate D2E/DX2 ! ! D20 D(4,1,13,15) 56.6937 estimate D2E/DX2 ! ! D21 D(5,1,13,14) -0.7122 estimate D2E/DX2 ! ! D22 D(5,1,13,15) 179.2828 estimate D2E/DX2 ! ! D23 D(10,1,13,14) 122.365 estimate D2E/DX2 ! ! D24 D(10,1,13,15) -57.64 estimate D2E/DX2 ! ! D25 D(6,2,3,4) 177.4441 estimate D2E/DX2 ! ! D26 D(6,2,3,17) -54.5811 estimate D2E/DX2 ! ! D27 D(6,2,3,19) 61.5233 estimate D2E/DX2 ! ! D28 D(7,2,3,4) -61.3815 estimate D2E/DX2 ! ! D29 D(7,2,3,17) 66.5933 estimate D2E/DX2 ! ! D30 D(7,2,3,19) -177.3023 estimate D2E/DX2 ! ! D31 D(15,2,3,4) 53.778 estimate D2E/DX2 ! ! D32 D(15,2,3,17) -178.2473 estimate D2E/DX2 ! ! D33 D(15,2,3,19) -62.1428 estimate D2E/DX2 ! ! D34 D(3,2,7,8) -177.3859 estimate D2E/DX2 ! ! D35 D(3,2,7,9) -61.0182 estimate D2E/DX2 ! ! D36 D(3,2,7,10) 61.5069 estimate D2E/DX2 ! ! D37 D(6,2,7,8) -57.0499 estimate D2E/DX2 ! ! D38 D(6,2,7,9) 59.3178 estimate D2E/DX2 ! ! D39 D(6,2,7,10) -178.1571 estimate D2E/DX2 ! ! D40 D(15,2,7,8) 66.3235 estimate D2E/DX2 ! ! D41 D(15,2,7,9) -177.3088 estimate D2E/DX2 ! ! D42 D(15,2,7,10) -54.7837 estimate D2E/DX2 ! ! D43 D(3,2,15,13) -56.6885 estimate D2E/DX2 ! ! D44 D(3,2,15,16) 123.291 estimate D2E/DX2 ! ! D45 D(6,2,15,13) -179.2743 estimate D2E/DX2 ! ! D46 D(6,2,15,16) 0.7052 estimate D2E/DX2 ! ! D47 D(7,2,15,13) 57.667 estimate D2E/DX2 ! ! D48 D(7,2,15,16) -122.3535 estimate D2E/DX2 ! ! D49 D(2,3,4,1) -0.0139 estimate D2E/DX2 ! ! D50 D(2,3,4,18) 126.7314 estimate D2E/DX2 ! ! D51 D(2,3,4,20) -120.1239 estimate D2E/DX2 ! ! D52 D(17,3,4,1) -126.7467 estimate D2E/DX2 ! ! D53 D(17,3,4,18) -0.0014 estimate D2E/DX2 ! ! D54 D(17,3,4,20) 113.1433 estimate D2E/DX2 ! ! D55 D(19,3,4,1) 120.0974 estimate D2E/DX2 ! ! D56 D(19,3,4,18) -113.1573 estimate D2E/DX2 ! ! D57 D(19,3,4,20) -0.0126 estimate D2E/DX2 ! ! D58 D(2,3,19,21) 103.8851 estimate D2E/DX2 ! ! D59 D(4,3,19,21) -14.8832 estimate D2E/DX2 ! ! D60 D(17,3,19,21) -135.1575 estimate D2E/DX2 ! ! D61 D(1,4,20,21) -103.8609 estimate D2E/DX2 ! ! D62 D(3,4,20,21) 14.9041 estimate D2E/DX2 ! ! D63 D(18,4,20,21) 135.1799 estimate D2E/DX2 ! ! D64 D(2,7,10,1) 0.0521 estimate D2E/DX2 ! ! D65 D(2,7,10,11) -122.1756 estimate D2E/DX2 ! ! D66 D(2,7,10,12) 120.5392 estimate D2E/DX2 ! ! D67 D(8,7,10,1) -120.4336 estimate D2E/DX2 ! ! D68 D(8,7,10,11) 117.3387 estimate D2E/DX2 ! ! D69 D(8,7,10,12) 0.0536 estimate D2E/DX2 ! ! D70 D(9,7,10,1) 122.2998 estimate D2E/DX2 ! ! D71 D(9,7,10,11) 0.0721 estimate D2E/DX2 ! ! D72 D(9,7,10,12) -117.213 estimate D2E/DX2 ! ! D73 D(1,13,15,2) -0.0059 estimate D2E/DX2 ! ! D74 D(1,13,15,16) -179.9837 estimate D2E/DX2 ! ! D75 D(14,13,15,2) 179.9886 estimate D2E/DX2 ! ! D76 D(14,13,15,16) 0.0109 estimate D2E/DX2 ! ! D77 D(3,19,21,20) 24.4455 estimate D2E/DX2 ! ! D78 D(3,19,21,22) 138.9819 estimate D2E/DX2 ! ! D79 D(3,19,21,23) -94.1518 estimate D2E/DX2 ! ! D80 D(4,20,21,19) -24.4532 estimate D2E/DX2 ! ! D81 D(4,20,21,22) -138.9838 estimate D2E/DX2 ! ! D82 D(4,20,21,23) 94.1358 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 0.723831 -1.302358 -0.099748 2 6 0 0.724204 1.302398 -0.098379 3 6 0 -0.427729 0.779076 0.802771 4 6 0 -0.427835 -0.779701 0.802129 5 1 0 0.706643 -2.408398 -0.145786 6 1 0 0.707294 2.408482 -0.143384 7 6 0 2.040443 0.772778 0.536677 8 1 0 2.901918 1.155191 -0.039057 9 1 0 2.157141 1.164781 1.560819 10 6 0 2.039924 -0.773740 0.536596 11 1 0 2.155065 -1.165871 1.560798 12 1 0 2.901610 -1.156787 -0.038325 13 6 0 0.600668 -0.669946 -1.470149 14 1 0 0.522658 -1.308372 -2.335482 15 6 0 0.600927 0.671444 -1.469513 16 1 0 0.523005 1.310800 -2.334164 17 1 0 -0.404633 1.232975 1.811156 18 1 0 -0.404778 -1.234524 1.810058 19 8 0 -1.722584 1.152013 0.283820 20 8 0 -1.722906 -1.152061 0.283136 21 6 0 -2.325561 0.000226 -0.335411 22 1 0 -3.388535 0.000386 -0.059704 23 1 0 -2.106699 0.000652 -1.412417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604756 0.000000 3 C 2.544209 1.553347 0.000000 4 C 1.553347 2.544257 1.558777 0.000000 5 H 1.107131 3.711140 3.513766 2.199599 0.000000 6 H 3.711133 1.107128 2.199648 3.513833 4.816881 7 C 2.538640 1.554438 2.482482 2.927977 3.516342 8 H 3.284402 2.183490 3.454951 3.941910 4.186859 9 H 3.301308 2.196630 2.721205 3.322457 4.217114 10 C 1.554500 2.538634 2.927695 2.482011 2.217068 11 H 2.196468 3.300391 3.320881 2.719573 2.560123 12 H 2.183503 3.285163 3.942018 3.454528 2.529023 13 C 1.514303 2.405651 2.885036 2.496620 2.188009 14 H 2.244775 3.444034 3.887069 3.320773 2.457372 15 C 2.405672 1.514367 2.496596 2.885226 3.353931 16 H 3.444059 2.244835 3.320691 3.887239 4.319161 17 H 3.369406 2.219328 1.106073 2.251564 4.280672 18 H 2.219396 3.369378 2.251608 1.106036 2.537432 19 O 3.486547 2.481021 1.443967 2.382549 4.331539 20 O 2.481071 3.486871 2.382602 1.444027 2.768585 21 C 3.324313 3.324591 2.346025 2.345985 3.877072 22 H 4.313966 4.314088 3.180659 3.180729 4.751856 23 H 3.381248 3.381605 2.886510 2.886477 3.914431 6 7 8 9 10 6 H 0.000000 7 C 2.217047 0.000000 8 H 2.529426 1.104468 0.000000 9 H 2.559913 1.102793 1.764763 0.000000 10 C 3.516364 1.546518 2.189791 2.195595 0.000000 11 H 4.216192 2.195523 2.916274 2.330653 1.102730 12 H 4.187744 2.189853 2.311978 2.915677 1.104428 13 C 3.353862 2.860377 3.267247 3.869832 2.471691 14 H 4.319073 3.857999 4.123541 4.895833 3.291923 15 C 2.187975 2.471290 2.752231 3.442106 2.860724 16 H 2.457313 3.291476 3.309223 4.226419 3.858447 17 H 2.537405 2.795438 3.789804 2.574880 3.409878 18 H 4.280670 3.410259 4.479308 3.518837 2.794744 19 O 2.768668 3.790531 4.635761 4.084502 4.234252 20 O 4.331888 4.234629 5.178438 4.696275 3.790285 21 C 3.877471 4.518779 5.361745 5.004647 4.518504 22 H 4.752025 5.515982 6.395608 5.893762 5.515706 23 H 3.914926 4.646927 5.320275 5.326881 4.646807 11 12 13 14 15 11 H 0.000000 12 H 1.764825 0.000000 13 C 3.442199 2.753447 0.000000 14 H 4.226826 3.310487 1.078181 0.000000 15 C 3.869607 3.268619 1.341390 2.162337 0.000000 16 H 4.895738 4.125242 2.162385 2.619172 1.078179 17 H 3.516987 4.479150 3.924118 4.951052 3.476961 18 H 2.572866 3.788768 3.476985 4.248658 3.924251 19 O 4.694616 5.178562 3.434158 4.237375 2.950225 20 O 4.083047 4.635678 2.950498 3.453136 3.434698 21 C 5.003139 5.361927 3.209295 3.718207 3.209525 22 H 5.892171 6.395735 4.283975 4.710567 4.284120 23 H 5.325731 5.320804 2.789780 3.078817 2.790065 16 17 18 19 20 16 H 0.000000 17 H 4.248558 0.000000 18 H 4.951165 2.467499 0.000000 19 O 3.452785 2.018986 3.124352 0.000000 20 O 4.237931 3.124274 2.018849 2.304074 0.000000 21 C 3.718460 3.133271 3.133218 1.440014 1.439986 22 H 4.710679 3.731362 3.731463 2.054178 2.054262 23 H 3.079196 3.847996 3.847927 2.085760 2.085892 21 22 23 21 C 0.000000 22 H 1.098148 0.000000 23 H 1.099019 1.863582 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 0.723831 1.302358 0.099748 2 6 0 0.724204 -1.302398 0.098379 3 6 0 -0.427729 -0.779076 -0.802771 4 6 0 -0.427835 0.779701 -0.802129 5 1 0 0.706643 2.408398 0.145786 6 1 0 0.707294 -2.408482 0.143384 7 6 0 2.040443 -0.772778 -0.536677 8 1 0 2.901918 -1.155191 0.039057 9 1 0 2.157141 -1.164781 -1.560819 10 6 0 2.039924 0.773740 -0.536596 11 1 0 2.155065 1.165871 -1.560798 12 1 0 2.901610 1.156787 0.038325 13 6 0 0.600668 0.669946 1.470149 14 1 0 0.522658 1.308372 2.335482 15 6 0 0.600927 -0.671444 1.469513 16 1 0 0.523005 -1.310800 2.334164 17 1 0 -0.404633 -1.232975 -1.811156 18 1 0 -0.404778 1.234524 -1.810058 19 8 0 -1.722584 -1.152013 -0.283820 20 8 0 -1.722906 1.152061 -0.283136 21 6 0 -2.325561 -0.000226 0.335411 22 1 0 -3.388535 -0.000386 0.059704 23 1 0 -2.106699 -0.000652 1.412417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268704 1.1689608 1.0615694 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 673.3950769842 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= 8.89D-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) = -500.580894147 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06224 -0.97499 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63568 -0.60868 -0.59305 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49655 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42451 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37525 -0.34912 -0.34170 Alpha occ. eigenvalues -- -0.31702 -0.30650 -0.30441 -0.26336 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09039 0.11844 0.12088 Alpha virt. eigenvalues -- 0.13806 0.13864 0.14088 0.15926 0.16034 Alpha virt. eigenvalues -- 0.16434 0.18111 0.18348 0.19329 0.20296 Alpha virt. eigenvalues -- 0.20975 0.22032 0.22514 0.23269 0.23916 Alpha virt. eigenvalues -- 0.25363 0.28704 0.30582 0.34316 0.40803 Alpha virt. eigenvalues -- 0.41238 0.48276 0.50692 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53515 0.56053 0.56512 0.58066 0.59858 Alpha virt. eigenvalues -- 0.60459 0.61550 0.63632 0.64232 0.65559 Alpha virt. eigenvalues -- 0.68561 0.68666 0.70673 0.73102 0.74875 Alpha virt. eigenvalues -- 0.79250 0.80413 0.81913 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85278 0.85970 0.86771 Alpha virt. eigenvalues -- 0.88538 0.89103 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95285 0.97228 0.98340 1.01660 Alpha virt. eigenvalues -- 1.06263 1.10887 1.11576 1.14435 1.17306 Alpha virt. eigenvalues -- 1.19066 1.21363 1.26272 1.28300 1.30348 Alpha virt. eigenvalues -- 1.39417 1.39422 1.47799 1.48996 1.50922 Alpha virt. eigenvalues -- 1.58530 1.62195 1.64342 1.68471 1.70454 Alpha virt. eigenvalues -- 1.70813 1.71069 1.74896 1.75297 1.76017 Alpha virt. eigenvalues -- 1.80415 1.82722 1.83036 1.86335 1.86751 Alpha virt. eigenvalues -- 1.92178 1.95435 1.96243 1.96575 1.98462 Alpha virt. eigenvalues -- 2.02641 2.03329 2.05956 2.06121 2.10107 Alpha virt. eigenvalues -- 2.10352 2.13522 2.20948 2.21995 2.22739 Alpha virt. eigenvalues -- 2.24049 2.27072 2.29009 2.30055 2.36059 Alpha virt. eigenvalues -- 2.39372 2.40472 2.43586 2.43879 2.46798 Alpha virt. eigenvalues -- 2.47790 2.54226 2.59408 2.61425 2.65747 Alpha virt. eigenvalues -- 2.66305 2.69370 2.69574 2.70085 2.74805 Alpha virt. eigenvalues -- 2.77568 2.84216 2.86884 2.89207 2.92717 Alpha virt. eigenvalues -- 2.97418 3.13472 4.00059 4.17372 4.18044 Alpha virt. eigenvalues -- 4.26865 4.30013 4.42948 4.43196 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71904 4.98229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078262 0.006079 -0.047101 0.340599 0.369021 0.000118 2 C 0.006079 5.078381 0.340584 -0.047066 0.000119 0.369019 3 C -0.047101 0.340584 4.900659 0.324438 0.005011 -0.035650 4 C 0.340599 -0.047066 0.324438 4.900789 -0.035655 0.005010 5 H 0.369021 0.000119 0.005011 -0.035655 0.605007 0.000002 6 H 0.000118 0.369019 -0.035650 0.005010 0.000002 0.605010 7 C -0.043308 0.324304 -0.036208 -0.015258 0.005142 -0.035476 8 H 0.001578 -0.025620 0.003855 0.000212 -0.000131 -0.002443 9 H 0.001170 -0.035444 -0.004646 0.001404 -0.000145 -0.001915 10 C 0.324322 -0.043300 -0.015261 -0.036251 -0.035476 0.005143 11 H -0.035481 0.001156 0.001410 -0.004658 -0.001905 -0.000145 12 H -0.025608 0.001590 0.000212 0.003856 -0.002452 -0.000131 13 C 0.358652 -0.042543 -0.027344 -0.026561 -0.036207 0.005950 14 H -0.044149 0.005175 0.000099 0.002319 -0.005898 -0.000128 15 C -0.042492 0.358563 -0.026554 -0.027358 0.005950 -0.036210 16 H 0.005172 -0.044145 0.002318 0.000099 -0.000128 -0.005898 17 H 0.002813 -0.057054 0.365946 -0.032256 -0.000145 -0.003873 18 H -0.057024 0.002810 -0.032246 0.365949 -0.003870 -0.000145 19 O 0.000025 -0.050809 0.239183 -0.036121 -0.000059 0.000564 20 O -0.050808 0.000027 -0.036116 0.239146 0.000565 -0.000059 21 C -0.000442 -0.000439 -0.054757 -0.054755 -0.000358 -0.000357 22 H -0.000392 -0.000393 0.003502 0.003503 -0.000002 -0.000002 23 H 0.002879 0.002880 0.000771 0.000768 0.000105 0.000105 7 8 9 10 11 12 1 C -0.043308 0.001578 0.001170 0.324322 -0.035481 -0.025608 2 C 0.324304 -0.025620 -0.035444 -0.043300 0.001156 0.001590 3 C -0.036208 0.003855 -0.004646 -0.015261 0.001410 0.000212 4 C -0.015258 0.000212 0.001404 -0.036251 -0.004658 0.003856 5 H 0.005142 -0.000131 -0.000145 -0.035476 -0.001905 -0.002452 6 H -0.035476 -0.002443 -0.001915 0.005143 -0.000145 -0.000131 7 C 5.119541 0.365778 0.360626 0.350665 -0.033271 -0.031490 8 H 0.365778 0.590343 -0.037354 -0.031500 0.004494 -0.010910 9 H 0.360626 -0.037354 0.608098 -0.033266 -0.008953 0.004488 10 C 0.350665 -0.031500 -0.033266 5.119571 0.360660 0.365767 11 H -0.033271 0.004494 -0.008953 0.360660 0.608064 -0.037342 12 H -0.031490 -0.010910 0.004488 0.365767 -0.037342 0.590320 13 C -0.031479 0.002187 0.000990 -0.031768 0.005330 -0.004821 14 H -0.000075 -0.000019 0.000019 0.003129 -0.000189 0.000593 15 C -0.031773 -0.004835 0.005333 -0.031488 0.000989 0.002183 16 H 0.003129 0.000596 -0.000189 -0.000074 0.000019 -0.000019 17 H 0.000333 -0.000217 0.005097 0.000280 -0.000352 0.000020 18 H 0.000282 0.000020 -0.000350 0.000314 0.005116 -0.000217 19 O 0.002983 -0.000063 0.000057 0.000216 0.000001 0.000001 20 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 21 C -0.000067 0.000002 -0.000004 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 0.000002 -0.000003 -0.000109 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.358652 -0.044149 -0.042492 0.005172 0.002813 -0.057024 2 C -0.042543 0.005175 0.358563 -0.044145 -0.057054 0.002810 3 C -0.027344 0.000099 -0.026554 0.002318 0.365946 -0.032246 4 C -0.026561 0.002319 -0.027358 0.000099 -0.032256 0.365949 5 H -0.036207 -0.005898 0.005950 -0.000128 -0.000145 -0.003870 6 H 0.005950 -0.000128 -0.036210 -0.005898 -0.003873 -0.000145 7 C -0.031479 -0.000075 -0.031773 0.003129 0.000333 0.000282 8 H 0.002187 -0.000019 -0.004835 0.000596 -0.000217 0.000020 9 H 0.000990 0.000019 0.005333 -0.000189 0.005097 -0.000350 10 C -0.031768 0.003129 -0.031488 -0.000074 0.000280 0.000314 11 H 0.005330 -0.000189 0.000989 0.000019 -0.000352 0.005116 12 H -0.004821 0.000593 0.002183 -0.000019 0.000020 -0.000217 13 C 4.947545 0.369110 0.660043 -0.046760 0.000678 0.005469 14 H 0.369110 0.589141 -0.046773 -0.006059 0.000017 -0.000168 15 C 0.660043 -0.046773 4.947668 0.369101 0.005472 0.000679 16 H -0.046760 -0.006059 0.369101 0.589120 -0.000168 0.000017 17 H 0.000678 0.000017 0.005472 -0.000168 0.615814 -0.004909 18 H 0.005469 -0.000168 0.000679 0.000017 -0.004909 0.615740 19 O -0.001083 -0.000030 0.005850 0.000197 -0.042976 0.002223 20 O 0.005840 0.000197 -0.001079 -0.000030 0.002221 -0.042975 21 C -0.000448 -0.000157 -0.000451 -0.000157 0.006335 0.006337 22 H 0.000435 -0.000003 0.000435 -0.000003 0.000139 0.000138 23 H 0.001995 0.000419 0.001983 0.000418 -0.000474 -0.000474 19 20 21 22 23 1 C 0.000025 -0.050808 -0.000442 -0.000392 0.002879 2 C -0.050809 0.000027 -0.000439 -0.000393 0.002880 3 C 0.239183 -0.036116 -0.054757 0.003502 0.000771 4 C -0.036121 0.239146 -0.054755 0.003503 0.000768 5 H -0.000059 0.000565 -0.000358 -0.000002 0.000105 6 H 0.000564 -0.000059 -0.000357 -0.000002 0.000105 7 C 0.002983 0.000216 -0.000067 0.000013 -0.000109 8 H -0.000063 0.000001 0.000002 0.000000 0.000002 9 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 10 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 11 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 12 H 0.000001 -0.000063 0.000002 0.000000 0.000002 13 C -0.001083 0.005840 -0.000448 0.000435 0.001995 14 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 15 C 0.005850 -0.001079 -0.000451 0.000435 0.001983 16 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 17 H -0.042976 0.002221 0.006335 0.000139 -0.000474 18 H 0.002223 -0.042975 0.006337 0.000138 -0.000474 19 O 8.276336 -0.048572 0.254581 -0.033369 -0.049103 20 O -0.048572 8.276321 0.254615 -0.033366 -0.049087 21 C 0.254581 0.254615 4.665040 0.363693 0.353325 22 H -0.033369 -0.033366 0.363693 0.608137 -0.058026 23 H -0.049103 -0.049087 0.353325 -0.058026 0.656749 Mulliken charges: 1 1 C -0.143885 2 C -0.143876 3 C 0.127896 4 C 0.127847 5 H 0.131510 6 H 0.131510 7 C -0.274500 8 H 0.144024 9 H 0.134988 10 C -0.274504 11 H 0.135008 12 H 0.144020 13 C -0.115213 14 H 0.133432 15 C -0.115238 16 H 0.133441 17 H 0.137258 18 H 0.137285 19 O -0.520032 20 O -0.520038 21 C 0.208531 22 H 0.145547 23 H 0.134989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012375 2 C -0.012367 3 C 0.265154 4 C 0.265132 7 C 0.004511 10 C 0.004524 13 C 0.018220 15 C 0.018204 19 O -0.520032 20 O -0.520038 21 C 0.489067 Electronic spatial extent (au): = 1341.5759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7065 Y= 0.0001 Z= 0.1983 Tot= 1.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1511 YY= -66.7134 ZZ= -61.9974 XY= 0.0012 XZ= -2.0754 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1971 YY= -1.7595 ZZ= 2.9566 XY= 0.0012 XZ= -2.0754 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7960 YYY= -0.0015 ZZZ= -1.9842 XYY= 6.9859 XXY= -0.0052 XXZ= 3.6057 XZZ= -5.4074 YZZ= 0.0017 YYZ= 1.8675 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7528 YYYY= -449.8718 ZZZZ= -349.9066 XXXY= 0.0201 XXXZ= -5.3688 YYYX= -0.0047 YYYZ= -0.0077 ZZZX= 2.1439 ZZZY= 0.0030 XXYY= -251.4158 XXZZ= -221.3384 YYZZ= -127.8426 XXYZ= -0.0011 YYXZ= 1.2535 ZZXY= -0.0037 N-N= 6.733950769842D+02 E-N=-2.512008655828D+03 KE= 4.958019479392D+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 0.001080053 -0.001551326 0.004442328 2 6 0.001087115 0.001540745 0.004332629 3 6 -0.013378029 0.006273502 -0.003682555 4 6 -0.013440420 -0.006280020 -0.003750948 5 1 -0.000200099 0.008749923 0.001295370 6 1 -0.000203039 -0.008748411 0.001297106 7 6 0.008755040 0.008380187 0.000752581 8 1 -0.005095933 -0.001281407 0.003075929 9 1 -0.001678196 -0.000847456 -0.002925980 10 6 0.008703941 -0.008367870 0.000668786 11 1 -0.001654069 0.000825063 -0.002904246 12 1 -0.005064240 0.001289893 0.003074157 13 6 -0.000433357 0.003028528 0.006762105 14 1 -0.000523608 0.000149887 -0.007338754 15 6 -0.000483362 -0.003034131 0.006800371 16 1 -0.000518892 -0.000147080 -0.007342915 17 1 0.006625959 -0.005513772 -0.005103711 18 1 0.006649097 0.005513214 -0.005083910 19 8 -0.002102363 -0.012013781 -0.005442476 20 8 -0.002101089 0.012047482 -0.005449376 21 6 0.020191341 0.000008650 0.023241412 22 1 0.001496053 -0.000008264 -0.008210821 23 1 -0.007711903 -0.000013555 0.001492917 ------------------------------------------------------------------- Cartesian Forces: Max 0.023241412 RMS 0.006501328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014036165 RMS 0.002962281 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 0.03627 Eigenvalues --- 0.03987 0.04479 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06868 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08366 Eigenvalues --- 0.08524 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18436 0.20526 0.23534 0.24172 Eigenvalues --- 0.25531 0.25752 0.27092 0.27428 0.28076 Eigenvalues --- 0.30089 0.32906 0.32906 0.33019 0.33023 Eigenvalues --- 0.33193 0.33197 0.33375 0.33382 0.33791 Eigenvalues --- 0.33888 0.35841 0.36036 0.36215 0.36215 Eigenvalues --- 0.38998 0.39100 0.50953 RFO step: Lambda=-7.59763403D-03 EMin= 3.63920914D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183275 RMS(Int)= 0.00079324 Iteration 2 RMS(Cart)= 0.00076309 RMS(Int)= 0.00031378 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93540 -0.00285 0.00000 -0.01027 -0.01016 2.92524 R2 2.09217 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R3 2.93758 0.00090 0.00000 0.00463 0.00462 2.94220 R4 2.86162 -0.00006 0.00000 -0.00160 -0.00173 2.85988 R5 2.93540 -0.00285 0.00000 -0.01031 -0.01019 2.92521 R6 2.09217 -0.00879 0.00000 -0.02611 -0.02611 2.06606 R7 2.93746 0.00090 0.00000 0.00465 0.00465 2.94211 R8 2.86174 -0.00008 0.00000 -0.00163 -0.00176 2.85998 R9 2.94566 -0.00411 0.00000 -0.01641 -0.01623 2.92943 R10 2.09018 -0.00678 0.00000 -0.02006 -0.02006 2.07011 R11 2.72870 -0.00606 0.00000 -0.01541 -0.01546 2.71325 R12 2.09011 -0.00676 0.00000 -0.02001 -0.02001 2.07009 R13 2.72882 -0.00607 0.00000 -0.01544 -0.01548 2.71333 R14 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R15 2.08398 -0.00320 0.00000 -0.00936 -0.00936 2.07461 R16 2.92250 0.00292 0.00000 0.01426 0.01424 2.93674 R17 2.08386 -0.00316 0.00000 -0.00927 -0.00927 2.07459 R18 2.08707 -0.00600 0.00000 -0.01767 -0.01767 2.06940 R19 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R20 2.53486 -0.00476 0.00000 -0.01008 -0.01041 2.52445 R21 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R22 2.72123 -0.01402 0.00000 -0.03416 -0.03402 2.68721 R23 2.72118 -0.01404 0.00000 -0.03419 -0.03405 2.68713 R24 2.07520 -0.00351 0.00000 -0.01013 -0.01013 2.06507 R25 2.07684 -0.00300 0.00000 -0.00868 -0.00868 2.06817 A1 1.92706 -0.00051 0.00000 -0.01236 -0.01243 1.91463 A2 1.85002 0.00147 0.00000 0.00703 0.00692 1.85694 A3 1.90139 -0.00120 0.00000 0.00090 0.00097 1.90236 A4 1.94968 -0.00170 0.00000 -0.01085 -0.01083 1.93886 A5 1.95878 0.00057 0.00000 0.00275 0.00265 1.96143 A6 1.87266 0.00144 0.00000 0.01361 0.01361 1.88627 A7 1.92713 -0.00051 0.00000 -0.01245 -0.01252 1.91461 A8 1.85058 0.00146 0.00000 0.00679 0.00668 1.85726 A9 1.90131 -0.00119 0.00000 0.00093 0.00100 1.90230 A10 1.94973 -0.00170 0.00000 -0.01089 -0.01086 1.93887 A11 1.95865 0.00058 0.00000 0.00286 0.00277 1.96142 A12 1.87222 0.00145 0.00000 0.01382 0.01383 1.88604 A13 1.91422 0.00013 0.00000 -0.00344 -0.00354 1.91067 A14 1.95536 -0.00291 0.00000 -0.03953 -0.04096 1.91440 A15 1.94926 0.00290 0.00000 0.03642 0.03632 1.98558 A16 1.99407 -0.00024 0.00000 -0.02962 -0.03093 1.96314 A17 1.83181 -0.00145 0.00000 0.00248 0.00224 1.83405 A18 1.81356 0.00194 0.00000 0.04126 0.04204 1.85560 A19 1.91416 0.00013 0.00000 -0.00342 -0.00353 1.91064 A20 1.95550 -0.00292 0.00000 -0.03971 -0.04115 1.91434 A21 1.94926 0.00291 0.00000 0.03659 0.03648 1.98575 A22 1.99417 -0.00024 0.00000 -0.02970 -0.03102 1.96316 A23 1.83182 -0.00146 0.00000 0.00245 0.00220 1.83402 A24 1.81335 0.00195 0.00000 0.04141 0.04220 1.85555 A25 1.90660 0.00020 0.00000 0.00150 0.00155 1.90816 A26 1.92613 -0.00037 0.00000 -0.01052 -0.01057 1.91556 A27 1.91815 -0.00160 0.00000 -0.01083 -0.01084 1.90731 A28 1.85301 -0.00005 0.00000 0.00532 0.00528 1.85829 A29 1.92461 0.00121 0.00000 0.01299 0.01293 1.93754 A30 1.93430 0.00068 0.00000 0.00222 0.00210 1.93640 A31 1.91810 -0.00160 0.00000 -0.01078 -0.01080 1.90730 A32 1.92589 -0.00037 0.00000 -0.01058 -0.01062 1.91527 A33 1.90659 0.00022 0.00000 0.00174 0.00179 1.90838 A34 1.93426 0.00068 0.00000 0.00221 0.00209 1.93635 A35 1.92473 0.00120 0.00000 0.01292 0.01286 1.93760 A36 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A37 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A38 2.00114 -0.00010 0.00000 -0.00596 -0.00593 1.99521 A39 2.20499 -0.00451 0.00000 -0.02423 -0.02425 2.18074 A40 2.00104 -0.00009 0.00000 -0.00590 -0.00587 1.99517 A41 2.07707 0.00461 0.00000 0.03020 0.03018 2.10725 A42 2.20508 -0.00452 0.00000 -0.02430 -0.02431 2.18077 A43 1.90018 -0.00076 0.00000 -0.01075 -0.01052 1.88966 A44 1.90010 -0.00075 0.00000 -0.01070 -0.01047 1.88963 A45 1.85468 0.00462 0.00000 0.02653 0.02621 1.88088 A46 1.87260 0.00102 0.00000 0.01716 0.01649 1.88908 A47 1.91528 0.00087 0.00000 0.00911 0.00883 1.92411 A48 1.87274 0.00101 0.00000 0.01700 0.01633 1.88907 A49 1.91549 0.00084 0.00000 0.00892 0.00863 1.92413 A50 2.02506 -0.00734 0.00000 -0.07055 -0.07053 1.95453 D1 -3.09682 -0.00044 0.00000 -0.00528 -0.00516 -3.10198 D2 0.95259 0.00202 0.00000 0.06737 0.06679 1.01938 D3 -1.07364 -0.00043 0.00000 0.01724 0.01745 -1.05620 D4 1.07191 0.00099 0.00000 0.01045 0.01060 1.08251 D5 -1.16187 0.00345 0.00000 0.08309 0.08255 -1.07932 D6 3.09509 0.00100 0.00000 0.03296 0.03320 3.12829 D7 -0.93827 -0.00086 0.00000 -0.00938 -0.00934 -0.94761 D8 3.11114 0.00160 0.00000 0.06326 0.06261 -3.10944 D9 1.08491 -0.00086 0.00000 0.01313 0.01327 1.09817 D10 -1.07493 0.00016 0.00000 -0.00552 -0.00574 -1.08067 D11 1.06331 -0.00031 0.00000 -0.01701 -0.01711 1.04619 D12 3.09442 -0.00046 0.00000 -0.01581 -0.01596 3.07847 D13 3.10846 0.00080 0.00000 0.01122 0.01109 3.11955 D14 -1.03649 0.00033 0.00000 -0.00028 -0.00028 -1.03677 D15 0.99463 0.00018 0.00000 0.00093 0.00088 0.99550 D16 0.95476 0.00018 0.00000 0.00540 0.00545 0.96021 D17 3.09300 -0.00028 0.00000 -0.00610 -0.00592 3.08708 D18 -1.15907 -0.00043 0.00000 -0.00489 -0.00476 -1.16384 D19 -2.15201 0.00089 0.00000 0.00583 0.00586 -2.14615 D20 0.98949 0.00082 0.00000 0.00788 0.00791 0.99740 D21 -0.01243 -0.00022 0.00000 -0.00740 -0.00747 -0.01990 D22 3.12907 -0.00028 0.00000 -0.00535 -0.00542 3.12365 D23 2.13567 -0.00099 0.00000 -0.00987 -0.00992 2.12576 D24 -1.00601 -0.00105 0.00000 -0.00782 -0.00787 -1.01388 D25 3.09698 0.00044 0.00000 0.00507 0.00495 3.10194 D26 -0.95262 -0.00201 0.00000 -0.06733 -0.06676 -1.01938 D27 1.07378 0.00042 0.00000 -0.01738 -0.01759 1.05620 D28 -1.07131 -0.00101 0.00000 -0.01091 -0.01105 -1.08236 D29 1.16227 -0.00346 0.00000 -0.08331 -0.08277 1.07950 D30 -3.09451 -0.00102 0.00000 -0.03336 -0.03360 -3.12811 D31 0.93860 0.00086 0.00000 0.00906 0.00902 0.94763 D32 -3.11100 -0.00159 0.00000 -0.06333 -0.06269 3.10949 D33 -1.08460 0.00084 0.00000 -0.01339 -0.01352 -1.09811 D34 -3.09597 0.00047 0.00000 0.01626 0.01640 -3.07957 D35 -1.06497 0.00032 0.00000 0.01754 0.01764 -1.04733 D36 1.07350 -0.00014 0.00000 0.00606 0.00628 1.07978 D37 -0.99571 -0.00019 0.00000 -0.00077 -0.00072 -0.99643 D38 1.03529 -0.00034 0.00000 0.00051 0.00051 1.03580 D39 -3.10943 -0.00080 0.00000 -0.01097 -0.01084 -3.12027 D40 1.15756 0.00044 0.00000 0.00532 0.00519 1.16276 D41 -3.09462 0.00029 0.00000 0.00660 0.00643 -3.08819 D42 -0.95616 -0.00017 0.00000 -0.00488 -0.00493 -0.96108 D43 -0.98940 -0.00083 0.00000 -0.00813 -0.00816 -0.99756 D44 2.15183 -0.00088 0.00000 -0.00575 -0.00578 2.14606 D45 -3.12893 0.00028 0.00000 0.00512 0.00519 -3.12374 D46 0.01231 0.00022 0.00000 0.00750 0.00757 0.01988 D47 1.00648 0.00104 0.00000 0.00741 0.00746 1.01394 D48 -2.13547 0.00098 0.00000 0.00979 0.00984 -2.12563 D49 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D50 2.21188 -0.00400 0.00000 -0.07934 -0.07900 2.13288 D51 -2.09656 -0.00266 0.00000 -0.04258 -0.04246 -2.13901 D52 -2.21215 0.00401 0.00000 0.07952 0.07917 -2.13297 D53 -0.00002 -0.00001 0.00000 -0.00007 -0.00007 -0.00009 D54 1.97472 0.00133 0.00000 0.03670 0.03648 2.01120 D55 2.09610 0.00268 0.00000 0.04289 0.04276 2.13885 D56 -1.97497 -0.00134 0.00000 -0.03670 -0.03648 -2.01145 D57 -0.00022 0.00000 0.00000 0.00006 0.00006 -0.00016 D58 1.81314 0.00154 0.00000 0.03106 0.03117 1.84431 D59 -0.25976 0.00074 0.00000 0.01464 0.01437 -0.24539 D60 -2.35894 0.00077 0.00000 0.02816 0.02892 -2.33003 D61 -1.81271 -0.00154 0.00000 -0.03125 -0.03136 -1.84407 D62 0.26013 -0.00074 0.00000 -0.01473 -0.01446 0.24566 D63 2.35933 -0.00077 0.00000 -0.02830 -0.02906 2.33028 D64 0.00091 -0.00001 0.00000 -0.00031 -0.00031 0.00060 D65 -2.13237 0.00109 0.00000 0.01887 0.01886 -2.11351 D66 2.10381 0.00000 0.00000 0.00316 0.00310 2.10691 D67 -2.10196 0.00000 0.00000 -0.00350 -0.00344 -2.10540 D68 2.04795 0.00110 0.00000 0.01568 0.01573 2.06368 D69 0.00094 0.00001 0.00000 -0.00003 -0.00003 0.00091 D70 2.13453 -0.00111 0.00000 -0.01944 -0.01943 2.11510 D71 0.00126 0.00000 0.00000 -0.00026 -0.00026 0.00100 D72 -2.04575 -0.00109 0.00000 -0.01597 -0.01602 -2.06177 D73 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00012 D74 -3.14131 0.00007 0.00000 -0.00238 -0.00230 3.13958 D75 3.14139 -0.00006 0.00000 0.00245 0.00237 -3.13942 D76 0.00019 0.00000 0.00000 -0.00015 -0.00014 0.00004 D77 0.42666 0.00031 0.00000 -0.01735 -0.01719 0.40947 D78 2.42569 0.00413 0.00000 0.02267 0.02308 2.44877 D79 -1.64326 -0.00378 0.00000 -0.04780 -0.04796 -1.69122 D80 -0.42679 -0.00031 0.00000 0.01738 0.01722 -0.40957 D81 -2.42572 -0.00415 0.00000 -0.02276 -0.02316 -2.44888 D82 1.64298 0.00379 0.00000 0.04796 0.04813 1.69111 Item Value Threshold Converged? Maximum Force 0.014036 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176990 0.001800 NO RMS Displacement 0.031873 0.001200 NO Predicted change in Energy=-4.137443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729327 -1.291142 -0.111034 2 6 0 0.729637 1.291086 -0.109798 3 6 0 -0.435113 0.774781 0.769376 4 6 0 -0.435316 -0.775405 0.768648 5 1 0 0.708315 -2.383664 -0.146868 6 1 0 0.708836 2.383646 -0.144603 7 6 0 2.041710 0.776555 0.551752 8 1 0 2.903237 1.169093 0.001398 9 1 0 2.120365 1.168855 1.574084 10 6 0 2.041312 -0.777499 0.551497 11 1 0 2.118747 -1.170126 1.573784 12 1 0 2.903115 -1.170359 0.001809 13 6 0 0.622058 -0.667319 -1.485689 14 1 0 0.554552 -1.289303 -2.374026 15 6 0 0.622133 0.668565 -1.485078 16 1 0 0.554659 1.291389 -2.372826 17 1 0 -0.349564 1.193150 1.778174 18 1 0 -0.349789 -1.194757 1.777027 19 8 0 -1.734461 1.148807 0.286378 20 8 0 -1.734891 -1.148609 0.285487 21 6 0 -2.343200 0.000409 -0.290452 22 1 0 -3.401242 0.000486 -0.017083 23 1 0 -2.200358 0.000806 -1.375516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582228 0.000000 3 C 2.529641 1.547953 0.000000 4 C 1.547973 2.529658 1.550187 0.000000 5 H 1.093311 3.674998 3.481768 2.175444 0.000000 6 H 3.674998 1.093312 2.175413 3.481769 4.767310 7 C 2.537125 1.556896 2.486366 2.931089 3.500427 8 H 3.285008 2.179858 3.448166 3.938995 4.178725 9 H 3.290318 2.187355 2.708009 3.310647 4.192368 10 C 1.556946 2.537093 2.930823 2.486131 2.200990 11 H 2.187178 3.289626 3.309371 2.706897 2.534292 12 H 2.180063 3.285601 3.939098 3.448065 2.512241 13 C 1.513386 2.395829 2.877947 2.492339 2.178467 14 H 2.269732 3.437411 3.888555 3.334716 2.486263 15 C 2.395817 1.513435 2.492311 2.877939 3.333817 16 H 3.437394 2.269783 3.334661 3.888515 4.299362 17 H 3.302244 2.176856 1.095456 2.213979 4.197438 18 H 2.176823 3.302224 2.213983 1.095445 2.496889 19 O 3.490206 2.499796 1.435788 2.371277 4.316620 20 O 2.499983 3.490309 2.371287 1.435834 2.771561 21 C 3.337772 3.337786 2.315963 2.315945 3.875070 22 H 4.328826 4.328788 3.164803 3.164822 4.752839 23 H 3.442543 3.442635 2.883694 2.883629 3.956723 6 7 8 9 10 6 H 0.000000 7 C 2.200956 0.000000 8 H 2.512339 1.095082 0.000000 9 H 2.534169 1.097838 1.756766 0.000000 10 C 3.500411 1.554053 2.198805 2.200052 0.000000 11 H 4.191658 2.200011 2.925708 2.338982 1.097827 12 H 4.179383 2.198847 2.339452 2.925178 1.095080 13 C 3.333831 2.872516 3.284450 3.870228 2.485266 14 H 4.299382 3.878090 4.147610 4.907330 3.321307 15 C 2.178507 2.485063 2.768316 3.442886 2.872769 16 H 2.486317 3.321074 3.341813 4.247887 3.878414 17 H 2.496910 2.719532 3.706511 2.478465 3.332338 18 H 4.197417 3.332662 4.395773 3.424837 2.719079 19 O 2.771330 3.803743 4.646489 4.064267 4.247046 20 O 4.316666 4.247336 5.192752 4.679115 3.803707 21 C 3.875051 4.532014 5.382945 4.976462 4.531883 22 H 4.752731 5.527349 6.411898 5.863876 5.527200 23 H 3.956827 4.723483 5.413637 5.360329 4.723441 11 12 13 14 15 11 H 0.000000 12 H 1.756798 0.000000 13 C 3.442858 2.769281 0.000000 14 H 4.248072 3.342826 1.086538 0.000000 15 C 3.870049 3.285628 1.335884 2.151288 0.000000 16 H 4.907256 4.149016 2.151300 2.580692 1.086535 17 H 3.423362 4.395630 3.880489 4.921459 3.445025 18 H 2.477011 3.705857 3.444995 4.249473 3.880455 19 O 4.677828 5.192939 3.462906 4.273373 2.987010 20 O 4.063336 4.646724 2.987291 3.512030 3.463031 21 C 4.975390 5.383301 3.266069 3.794945 3.266002 22 H 5.862719 6.412188 4.334710 4.781950 4.334615 23 H 5.359489 5.414248 2.902509 3.201708 2.902475 16 17 18 19 20 16 H 0.000000 17 H 4.249479 0.000000 18 H 4.921405 2.387907 0.000000 19 O 3.511662 2.036016 3.103489 0.000000 20 O 4.273436 3.103398 2.036008 2.297416 0.000000 21 C 3.794799 3.110696 3.110720 1.422011 1.421966 22 H 4.781748 3.736059 3.736149 2.046678 2.046630 23 H 3.201617 3.846152 3.846103 2.072887 2.072860 21 22 23 21 C 0.000000 22 H 1.092787 0.000000 23 H 1.094427 1.813137 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 0.730652 1.291115 0.104118 2 6 0 0.730732 -1.291113 0.103475 3 6 0 -0.439068 -0.774909 -0.769027 4 6 0 -0.439134 0.775278 -0.768655 5 1 0 0.709943 2.383647 0.139821 6 1 0 0.710040 -2.383663 0.138652 7 6 0 2.038978 -0.776849 -0.565815 8 1 0 2.903658 -1.169336 -0.020392 9 1 0 2.111651 -1.169391 -1.588497 10 6 0 2.038715 0.777205 -0.565916 11 1 0 2.110236 1.169590 -1.588727 12 1 0 2.903735 1.170116 -0.021342 13 6 0 0.631327 0.667618 1.479517 14 1 0 0.569044 1.289812 2.368088 15 6 0 0.631284 -0.668266 1.479214 16 1 0 0.568922 -1.290880 2.367483 17 1 0 -0.359426 -1.193517 -1.778209 18 1 0 -0.359438 1.194390 -1.777612 19 8 0 -1.735617 -1.148710 -0.278392 20 8 0 -1.735844 1.148706 -0.278028 21 6 0 -2.340891 -0.000126 0.301705 22 1 0 -3.400506 -0.000174 0.034496 23 1 0 -2.191739 -0.000286 1.385920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390897 1.1590928 1.0567666 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 674.1564559880 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000116 -0.003069 0.000032 Ang= 0.35 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) = -500.585294310 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000113616 -0.000420085 -0.000851511 2 6 0.000105280 0.000417269 -0.000884759 3 6 -0.005302706 0.002315880 -0.001598660 4 6 -0.005326947 -0.002316174 -0.001613885 5 1 0.000086577 -0.000379684 0.000025619 6 1 0.000086870 0.000379041 0.000023274 7 6 0.000754128 0.001055935 0.000629909 8 1 -0.000689585 -0.000216777 -0.000186593 9 1 -0.000564657 -0.000231129 -0.000036033 10 6 0.000730032 -0.001056364 0.000616814 11 1 -0.000545968 0.000226957 -0.000031264 12 1 -0.000693880 0.000216163 -0.000191460 13 6 -0.000046536 -0.003876118 0.001257344 14 1 -0.000088976 0.001079417 -0.000855909 15 6 -0.000046752 0.003882162 0.001282312 16 1 -0.000085632 -0.001078303 -0.000858189 17 1 0.001181391 -0.000413397 0.000777305 18 1 0.001180163 0.000410526 0.000781551 19 8 0.003041330 -0.005465212 -0.001090557 20 8 0.003082582 0.005458392 -0.001077833 21 6 0.007251682 0.000005103 0.008443148 22 1 -0.002182726 0.000002916 -0.002026619 23 1 -0.002039287 0.000003481 -0.002534005 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443148 RMS 0.002239620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005041354 RMS 0.000914200 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3492D-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 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04869 0.04893 Eigenvalues --- 0.04933 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08825 0.09278 0.09750 0.10087 Eigenvalues --- 0.11663 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20631 0.23434 0.24213 Eigenvalues --- 0.25527 0.25745 0.27022 0.27416 0.28053 Eigenvalues --- 0.30105 0.31995 0.32906 0.32979 0.33021 Eigenvalues --- 0.33186 0.33195 0.33357 0.33379 0.33849 Eigenvalues --- 0.34375 0.34767 0.35902 0.36215 0.36249 Eigenvalues --- 0.38961 0.39032 0.51770 RFO step: Lambda=-5.05733665D-04 EMin= 3.65879958D-03 Quartic linear search produced a step of 0.17004. Iteration 1 RMS(Cart)= 0.00717679 RMS(Int)= 0.00008139 Iteration 2 RMS(Cart)= 0.00005010 RMS(Int)= 0.00006284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92524 -0.00016 -0.00173 0.00071 -0.00100 2.92425 R2 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R3 2.94220 -0.00008 0.00079 -0.00105 -0.00027 2.94193 R4 2.85988 -0.00046 -0.00029 -0.00162 -0.00194 2.85794 R5 2.92521 -0.00015 -0.00173 0.00073 -0.00098 2.92423 R6 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R7 2.94211 -0.00007 0.00079 -0.00100 -0.00021 2.94190 R8 2.85998 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R9 2.92943 0.00010 -0.00276 0.00520 0.00244 2.93187 R10 2.07011 0.00065 -0.00341 0.00442 0.00101 2.07112 R11 2.71325 -0.00501 -0.00263 -0.01300 -0.01564 2.69761 R12 2.07009 0.00065 -0.00340 0.00443 0.00103 2.07112 R13 2.71333 -0.00504 -0.00263 -0.01308 -0.01572 2.69761 R14 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06641 R15 2.07461 -0.00016 -0.00159 0.00045 -0.00114 2.07347 R16 2.93674 0.00115 0.00242 0.00265 0.00508 2.94181 R17 2.07459 -0.00015 -0.00158 0.00046 -0.00111 2.07348 R18 2.06940 -0.00053 -0.00300 0.00001 -0.00299 2.06641 R19 2.05326 0.00009 0.00269 -0.00138 0.00130 2.05456 R20 2.52445 0.00256 -0.00177 0.00621 0.00438 2.52884 R21 2.05325 0.00009 0.00269 -0.00138 0.00130 2.05456 R22 2.68721 -0.00400 -0.00579 -0.00941 -0.01514 2.67207 R23 2.68713 -0.00398 -0.00579 -0.00934 -0.01509 2.67204 R24 2.06507 0.00161 -0.00172 0.00661 0.00488 2.06995 R25 2.06817 0.00225 -0.00148 0.00869 0.00722 2.07538 A1 1.91463 0.00035 -0.00211 0.00409 0.00196 1.91659 A2 1.85694 -0.00084 0.00118 -0.00778 -0.00663 1.85032 A3 1.90236 -0.00003 0.00016 -0.00154 -0.00136 1.90100 A4 1.93886 0.00019 -0.00184 0.00174 -0.00010 1.93876 A5 1.96143 -0.00001 0.00045 0.00273 0.00316 1.96458 A6 1.88627 0.00029 0.00231 0.00008 0.00238 1.88865 A7 1.91461 0.00035 -0.00213 0.00410 0.00196 1.91656 A8 1.85726 -0.00084 0.00114 -0.00790 -0.00679 1.85047 A9 1.90230 -0.00003 0.00017 -0.00149 -0.00131 1.90100 A10 1.93887 0.00019 -0.00185 0.00174 -0.00010 1.93877 A11 1.96142 -0.00001 0.00047 0.00271 0.00316 1.96458 A12 1.88604 0.00029 0.00235 0.00014 0.00248 1.88853 A13 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A14 1.91440 -0.00036 -0.00697 0.00028 -0.00697 1.90744 A15 1.98558 0.00005 0.00618 -0.00597 0.00020 1.98578 A16 1.96314 -0.00019 -0.00526 -0.00188 -0.00737 1.95577 A17 1.83405 -0.00065 0.00038 -0.00265 -0.00232 1.83173 A18 1.85560 0.00078 0.00715 0.00755 0.01485 1.87045 A19 1.91064 0.00037 -0.00060 0.00249 0.00188 1.91251 A20 1.91434 -0.00037 -0.00700 0.00032 -0.00695 1.90739 A21 1.98575 0.00005 0.00620 -0.00608 0.00012 1.98587 A22 1.96316 -0.00019 -0.00527 -0.00184 -0.00735 1.95580 A23 1.83402 -0.00065 0.00037 -0.00265 -0.00233 1.83169 A24 1.85555 0.00078 0.00718 0.00755 0.01487 1.87043 A25 1.90816 -0.00025 0.00026 -0.00362 -0.00334 1.90481 A26 1.91556 -0.00019 -0.00180 -0.00211 -0.00391 1.91165 A27 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A28 1.85829 0.00031 0.00090 0.00503 0.00592 1.86421 A29 1.93754 -0.00001 0.00220 -0.00105 0.00114 1.93868 A30 1.93640 -0.00003 0.00036 -0.00150 -0.00116 1.93524 A31 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90860 A32 1.91527 -0.00019 -0.00181 -0.00196 -0.00377 1.91150 A33 1.90838 -0.00025 0.00030 -0.00374 -0.00342 1.90495 A34 1.93635 -0.00003 0.00036 -0.00147 -0.00113 1.93522 A35 1.93760 -0.00001 0.00219 -0.00106 0.00111 1.93871 A36 1.85835 0.00031 0.00087 0.00498 0.00584 1.86419 A37 2.10723 0.00143 0.00513 0.00590 0.01102 2.11826 A38 1.99521 -0.00003 -0.00101 0.00278 0.00177 1.99698 A39 2.18074 -0.00140 -0.00412 -0.00867 -0.01279 2.16795 A40 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99697 A41 2.10725 0.00143 0.00513 0.00588 0.01101 2.11826 A42 2.18077 -0.00140 -0.00413 -0.00868 -0.01281 2.16795 A43 1.88966 0.00052 -0.00179 0.00363 0.00189 1.89155 A44 1.88963 0.00053 -0.00178 0.00366 0.00193 1.89156 A45 1.88088 0.00033 0.00446 -0.00019 0.00418 1.88506 A46 1.88908 0.00062 0.00280 0.00623 0.00885 1.89793 A47 1.92411 0.00046 0.00150 0.00390 0.00531 1.92942 A48 1.88907 0.00063 0.00278 0.00627 0.00886 1.89793 A49 1.92413 0.00046 0.00147 0.00396 0.00534 1.92947 A50 1.95453 -0.00240 -0.01199 -0.01944 -0.03141 1.92312 D1 -3.10198 0.00000 -0.00088 -0.00087 -0.00172 -3.10370 D2 1.01938 0.00024 0.01136 -0.00043 0.01082 1.03019 D3 -1.05620 -0.00053 0.00297 -0.00630 -0.00331 -1.05950 D4 1.08251 0.00008 0.00180 -0.00063 0.00121 1.08371 D5 -1.07932 0.00031 0.01404 -0.00020 0.01374 -1.06558 D6 3.12829 -0.00046 0.00565 -0.00607 -0.00038 3.12791 D7 -0.94761 0.00020 -0.00159 0.00417 0.00259 -0.94502 D8 -3.10944 0.00043 0.01065 0.00460 0.01513 -3.09431 D9 1.09817 -0.00033 0.00226 -0.00126 0.00101 1.09918 D10 -1.08067 0.00006 -0.00098 0.00041 -0.00060 -1.08127 D11 1.04619 0.00001 -0.00291 -0.00064 -0.00356 1.04263 D12 3.07847 0.00012 -0.00271 0.00210 -0.00064 3.07783 D13 3.11955 0.00004 0.00189 -0.00076 0.00110 3.12066 D14 -1.03677 -0.00001 -0.00005 -0.00181 -0.00186 -1.03863 D15 0.99550 0.00010 0.00015 0.00093 0.00107 0.99657 D16 0.96021 -0.00026 0.00093 -0.00535 -0.00442 0.95579 D17 3.08708 -0.00032 -0.00101 -0.00640 -0.00738 3.07969 D18 -1.16384 -0.00020 -0.00081 -0.00367 -0.00446 -1.16829 D19 -2.14615 -0.00042 0.00100 -0.00295 -0.00195 -2.14810 D20 0.99740 -0.00044 0.00135 -0.00394 -0.00259 0.99481 D21 -0.01990 0.00000 -0.00127 0.00296 0.00167 -0.01823 D22 3.12365 -0.00003 -0.00092 0.00197 0.00103 3.12468 D23 2.12576 0.00043 -0.00169 0.00700 0.00531 2.13107 D24 -1.01388 0.00041 -0.00134 0.00601 0.00467 -1.00921 D25 3.10194 0.00000 0.00084 0.00092 0.00173 3.10367 D26 -1.01938 -0.00024 -0.01135 0.00040 -0.01085 -1.03023 D27 1.05620 0.00053 -0.00299 0.00630 0.00328 1.05948 D28 -1.08236 -0.00008 -0.00188 0.00062 -0.00129 -1.08365 D29 1.07950 -0.00031 -0.01407 0.00011 -0.01387 1.06563 D30 -3.12811 0.00046 -0.00571 0.00601 0.00026 -3.12784 D31 0.94763 -0.00020 0.00153 -0.00414 -0.00261 0.94501 D32 3.10949 -0.00043 -0.01066 -0.00466 -0.01519 3.09430 D33 -1.09811 0.00033 -0.00230 0.00125 -0.00106 -1.09918 D34 -3.07957 -0.00012 0.00279 -0.00161 0.00120 -3.07837 D35 -1.04733 0.00000 0.00300 0.00117 0.00419 -1.04314 D36 1.07978 -0.00006 0.00107 -0.00002 0.00109 1.08087 D37 -0.99643 -0.00010 -0.00012 -0.00050 -0.00061 -0.99704 D38 1.03580 0.00001 0.00009 0.00229 0.00238 1.03818 D39 -3.12027 -0.00004 -0.00184 0.00110 -0.00072 -3.12099 D40 1.16276 0.00020 0.00088 0.00413 0.00499 1.16774 D41 -3.08819 0.00032 0.00109 0.00691 0.00797 -3.08022 D42 -0.96108 0.00026 -0.00084 0.00572 0.00488 -0.95621 D43 -0.99756 0.00044 -0.00139 0.00413 0.00274 -0.99482 D44 2.14606 0.00042 -0.00098 0.00302 0.00203 2.14809 D45 -3.12374 0.00003 0.00088 -0.00182 -0.00092 -3.12465 D46 0.01988 0.00000 0.00129 -0.00293 -0.00163 0.01825 D47 1.01394 -0.00041 0.00127 -0.00590 -0.00462 1.00931 D48 -2.12563 -0.00043 0.00167 -0.00701 -0.00534 -2.13097 D49 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 D50 2.13288 -0.00033 -0.01343 0.00089 -0.01247 2.12041 D51 -2.13901 0.00012 -0.00722 0.00741 0.00021 -2.13880 D52 -2.13297 0.00033 0.01346 -0.00088 0.01252 -2.12046 D53 -0.00009 0.00000 -0.00001 0.00006 0.00005 -0.00004 D54 2.01120 0.00045 0.00620 0.00658 0.01273 2.02393 D55 2.13885 -0.00012 0.00727 -0.00738 -0.00013 2.13872 D56 -2.01145 -0.00045 -0.00620 -0.00645 -0.01260 -2.02405 D57 -0.00016 0.00000 0.00001 0.00007 0.00008 -0.00008 D58 1.84431 0.00018 0.00530 0.00000 0.00531 1.84962 D59 -0.24539 0.00013 0.00244 0.00208 0.00447 -0.24093 D60 -2.33003 0.00029 0.00492 0.00193 0.00700 -2.32303 D61 -1.84407 -0.00019 -0.00533 -0.00009 -0.00543 -1.84951 D62 0.24566 -0.00013 -0.00246 -0.00219 -0.00460 0.24106 D63 2.33028 -0.00030 -0.00494 -0.00202 -0.00711 2.32317 D64 0.00060 0.00000 -0.00005 -0.00027 -0.00032 0.00028 D65 -2.11351 0.00015 0.00321 0.00104 0.00425 -2.10926 D66 2.10691 -0.00021 0.00053 -0.00355 -0.00303 2.10388 D67 -2.10540 0.00021 -0.00058 0.00285 0.00228 -2.10312 D68 2.06368 0.00035 0.00267 0.00417 0.00685 2.07053 D69 0.00091 0.00000 0.00000 -0.00042 -0.00043 0.00048 D70 2.11510 -0.00015 -0.00330 -0.00180 -0.00510 2.11000 D71 0.00100 -0.00001 -0.00004 -0.00048 -0.00053 0.00047 D72 -2.06177 -0.00036 -0.00272 -0.00508 -0.00781 -2.06958 D73 0.00012 0.00000 0.00004 -0.00015 -0.00011 0.00000 D74 3.13958 0.00003 -0.00039 0.00104 0.00066 3.14024 D75 -3.13942 -0.00003 0.00040 -0.00120 -0.00080 -3.14023 D76 0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00001 D77 0.40947 -0.00005 -0.00292 -0.00343 -0.00634 0.40313 D78 2.44877 0.00119 0.00392 0.00712 0.01117 2.45994 D79 -1.69122 -0.00109 -0.00816 -0.01043 -0.01864 -1.70986 D80 -0.40957 0.00005 0.00293 0.00347 0.00638 -0.40319 D81 -2.44888 -0.00119 -0.00394 -0.00706 -0.01111 -2.45999 D82 1.69111 0.00108 0.00818 0.01043 0.01867 1.70978 Item Value Threshold Converged? Maximum Force 0.005041 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029227 0.001800 NO RMS Displacement 0.007190 0.001200 NO Predicted change in Energy=-3.558794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729022 -1.294342 -0.114277 2 6 0 0.729347 1.294266 -0.113152 3 6 0 -0.433485 0.775470 0.766180 4 6 0 -0.433687 -0.776011 0.765512 5 1 0 0.709122 -2.386753 -0.148654 6 1 0 0.709686 2.386710 -0.146590 7 6 0 2.037063 0.777894 0.555290 8 1 0 2.898568 1.171155 0.008583 9 1 0 2.105097 1.168667 1.578319 10 6 0 2.036763 -0.778845 0.554836 11 1 0 2.104169 -1.170227 1.577680 12 1 0 2.898368 -1.172149 0.008319 13 6 0 0.621990 -0.668538 -1.486917 14 1 0 0.553206 -1.279482 -2.383620 15 6 0 0.622154 0.669665 -1.486345 16 1 0 0.553512 1.281397 -2.382521 17 1 0 -0.334097 1.186604 1.777262 18 1 0 -0.334365 -1.188074 1.776220 19 8 0 -1.726504 1.144113 0.286602 20 8 0 -1.726852 -1.143859 0.285714 21 6 0 -2.334287 0.000430 -0.280827 22 1 0 -3.397865 0.000492 -0.018834 23 1 0 -2.212852 0.000860 -1.372338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588608 0.000000 3 C 2.531946 1.547434 0.000000 4 C 1.547446 2.531944 1.551481 0.000000 5 H 1.093133 3.681245 3.484555 2.176282 0.000000 6 H 3.681244 1.093133 2.176255 3.484542 4.773463 7 C 2.540365 1.556784 2.479534 2.926332 3.503420 8 H 3.286442 2.176120 3.439927 3.932979 4.180563 9 H 3.290118 2.183927 2.694174 3.299674 4.191920 10 C 1.556804 2.540341 2.926207 2.479419 2.200658 11 H 2.183839 3.289798 3.299084 2.693647 2.531071 12 H 2.176241 3.286732 3.933042 3.439892 2.508525 13 C 1.512357 2.398197 2.876739 2.489867 2.179633 14 H 2.276192 3.436601 3.888139 3.338334 2.499086 15 C 2.398190 1.512374 2.489867 2.876741 3.337464 16 H 3.436592 2.276207 3.338330 3.888136 4.297639 17 H 3.295942 2.171675 1.095991 2.210297 4.191221 18 H 2.171650 3.295940 2.210319 1.095989 2.496165 19 O 3.483730 2.492700 1.427512 2.363812 4.311466 20 O 2.492780 3.483742 2.363782 1.427513 2.769013 21 C 3.329870 3.329862 2.304335 2.304337 3.870201 22 H 4.326303 4.326272 3.162971 3.162990 4.752172 23 H 3.451794 3.451808 2.887806 2.887794 3.966866 6 7 8 9 10 6 H 0.000000 7 C 2.200649 0.000000 8 H 2.508557 1.093497 0.000000 9 H 2.531029 1.097232 1.758884 0.000000 10 C 3.503408 1.556739 2.200818 2.201134 0.000000 11 H 4.191598 2.201127 2.928346 2.338895 1.097239 12 H 4.180885 2.200839 2.343304 2.928071 1.093495 13 C 3.337470 2.874927 3.286913 3.869185 2.486464 14 H 4.297645 3.882245 4.150781 4.909049 3.329580 15 C 2.179644 2.486354 2.769182 3.440972 2.875017 16 H 2.499099 3.329441 3.350944 4.255394 3.882357 17 H 2.496186 2.698640 3.684914 2.447359 3.313351 18 H 4.191219 3.313513 4.375198 3.397700 2.698425 19 O 2.768884 3.790877 4.633500 4.043550 4.234607 20 O 4.311440 4.234721 5.179827 4.658587 3.790839 21 C 3.870158 4.517991 5.370022 4.952709 4.517929 22 H 4.752087 5.520182 6.404395 5.847916 5.520113 23 H 3.966858 4.730889 5.422467 5.358621 4.730874 11 12 13 14 15 11 H 0.000000 12 H 1.758878 0.000000 13 C 3.440973 2.769702 0.000000 14 H 4.255505 3.351519 1.087227 0.000000 15 C 3.869085 3.287469 1.338203 2.146866 0.000000 16 H 4.908991 4.151428 2.146868 2.560879 1.087226 17 H 3.397002 4.375124 3.874340 4.917502 3.439880 18 H 2.446668 3.684602 3.439854 4.254458 3.874333 19 O 4.658015 5.179957 3.456370 4.266261 2.980710 20 O 4.043092 4.633617 2.980807 3.513176 3.456427 21 C 4.952209 5.370217 3.262169 3.794408 3.262160 22 H 5.847377 6.404559 4.331524 4.779279 4.331505 23 H 5.358238 5.422797 2.915056 3.211393 2.915056 16 17 18 19 20 16 H 0.000000 17 H 4.254484 0.000000 18 H 4.917493 2.374678 0.000000 19 O 3.513053 2.040262 3.097759 0.000000 20 O 4.266311 3.097666 2.040241 2.287972 0.000000 21 C 3.794388 3.105398 3.105427 1.413997 1.413982 22 H 4.779238 3.744261 3.744321 2.048075 2.048065 23 H 3.211388 3.854307 3.854308 2.072593 2.072610 21 22 23 21 C 0.000000 22 H 1.095371 0.000000 23 H 1.098245 1.798952 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 0.728902 1.294305 0.107334 2 6 0 0.728919 -1.294303 0.107022 3 6 0 -0.438986 -0.775645 -0.765643 4 6 0 -0.439004 0.775835 -0.765462 5 1 0 0.709332 2.386729 0.141484 6 1 0 0.709327 -2.386734 0.140918 7 6 0 2.032755 -0.778296 -0.569237 8 1 0 2.897404 -1.171487 -0.027465 9 1 0 2.094746 -1.169398 -1.592523 10 6 0 2.032640 0.778443 -0.569270 11 1 0 2.094094 1.169497 -1.592615 12 1 0 2.897478 1.171817 -0.027936 13 6 0 0.629844 0.668944 1.480774 14 1 0 0.566389 1.280178 2.377673 15 6 0 0.629849 -0.669259 1.480622 16 1 0 0.566390 -1.280701 2.377378 17 1 0 -0.345574 -1.187108 -1.777161 18 1 0 -0.345559 1.187570 -1.776865 19 8 0 -1.729215 -1.143985 -0.278379 20 8 0 -1.729291 1.143987 -0.278209 21 6 0 -2.333529 -0.000052 0.292243 22 1 0 -3.398624 -0.000070 0.036487 23 1 0 -2.205698 -0.000154 1.383023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387901 1.1641833 1.0614412 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 675.1295803079 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000124 0.000013 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) = -500.585670267 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000283465 0.000620018 -0.000747844 2 6 0.000282642 -0.000617873 -0.000758383 3 6 -0.001281293 0.001190820 -0.000410375 4 6 -0.001291840 -0.001189721 -0.000414803 5 1 -0.000009581 -0.000481893 -0.000034672 6 1 -0.000007682 0.000481990 -0.000035803 7 6 -0.000017279 -0.000311692 0.000024786 8 1 0.000459570 -0.000083080 -0.000171053 9 1 0.000013538 -0.000056206 0.000166343 10 6 -0.000024144 0.000307939 0.000029077 11 1 0.000020033 0.000058414 0.000163630 12 1 0.000455539 0.000082434 -0.000177383 13 6 0.000158807 -0.001022542 0.000221542 14 1 -0.000026695 0.000408824 0.000181338 15 6 0.000150757 0.001024810 0.000228695 16 1 -0.000026852 -0.000408730 0.000180564 17 1 -0.000100768 0.000152556 0.000569297 18 1 -0.000101786 -0.000150043 0.000570655 19 8 0.001058604 -0.000988076 0.000141322 20 8 0.001062269 0.000979025 0.000136929 21 6 -0.000241000 0.000005614 0.000777826 22 1 -0.000703671 -0.000000803 0.000118346 23 1 -0.000112634 -0.000001784 -0.000760035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291840 RMS 0.000526254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833875 RMS 0.000254037 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= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5755D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08388 0.08823 0.09073 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23415 0.24221 Eigenvalues --- 0.25537 0.25597 0.27288 0.27649 0.28068 Eigenvalues --- 0.30093 0.32566 0.32906 0.33021 0.33093 Eigenvalues --- 0.33184 0.33195 0.33355 0.33379 0.33848 Eigenvalues --- 0.34070 0.35490 0.35895 0.36215 0.36480 Eigenvalues --- 0.37859 0.39043 0.51518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20450179D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07342 -0.07342 Iteration 1 RMS(Cart)= 0.00578128 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92425 0.00083 -0.00007 0.00325 0.00318 2.92743 R2 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R3 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R4 2.85794 -0.00049 -0.00014 -0.00168 -0.00182 2.85612 R5 2.92423 0.00083 -0.00007 0.00325 0.00318 2.92741 R6 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R7 2.94190 0.00045 -0.00002 0.00167 0.00166 2.94355 R8 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R9 2.93187 0.00063 0.00018 0.00270 0.00287 2.93475 R10 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R11 2.69761 -0.00072 -0.00115 -0.00204 -0.00318 2.69442 R12 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R13 2.69761 -0.00072 -0.00115 -0.00204 -0.00319 2.69442 R14 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R15 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.94181 -0.00027 0.00037 -0.00130 -0.00093 2.94088 R17 2.07348 0.00013 -0.00008 0.00032 0.00024 2.07373 R18 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R19 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R20 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R21 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R22 2.67207 -0.00006 -0.00111 -0.00045 -0.00156 2.67051 R23 2.67204 -0.00006 -0.00111 -0.00045 -0.00155 2.67049 R24 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 R25 2.07538 0.00074 0.00053 0.00219 0.00272 2.07810 A1 1.91659 -0.00010 0.00014 -0.00034 -0.00020 1.91639 A2 1.85032 0.00011 -0.00049 0.00120 0.00071 1.85103 A3 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90133 A4 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A5 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96446 A6 1.88865 -0.00017 0.00017 -0.00062 -0.00045 1.88820 A7 1.91656 -0.00010 0.00014 -0.00033 -0.00018 1.91638 A8 1.85047 0.00011 -0.00050 0.00111 0.00061 1.85108 A9 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90132 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88853 -0.00017 0.00018 -0.00054 -0.00036 1.88816 A13 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A14 1.90744 0.00001 -0.00051 0.00030 -0.00022 1.90722 A15 1.98578 0.00044 0.00001 0.00320 0.00322 1.98900 A16 1.95577 0.00007 -0.00054 -0.00082 -0.00136 1.95441 A17 1.83173 -0.00026 -0.00017 -0.00080 -0.00099 1.83074 A18 1.87045 -0.00010 0.00109 -0.00095 0.00015 1.87060 A19 1.91251 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A20 1.90739 0.00001 -0.00051 0.00032 -0.00020 1.90719 A21 1.98587 0.00044 0.00001 0.00316 0.00318 1.98904 A22 1.95580 0.00007 -0.00054 -0.00085 -0.00139 1.95442 A23 1.83169 -0.00025 -0.00017 -0.00077 -0.00095 1.83074 A24 1.87043 -0.00010 0.00109 -0.00093 0.00016 1.87059 A25 1.90481 0.00016 -0.00025 0.00212 0.00187 1.90668 A26 1.91165 0.00001 -0.00029 0.00041 0.00012 1.91177 A27 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A28 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A29 1.93868 -0.00022 0.00008 -0.00194 -0.00186 1.93682 A30 1.93524 -0.00003 -0.00009 -0.00096 -0.00104 1.93420 A31 1.90860 0.00005 0.00010 -0.00003 0.00006 1.90866 A32 1.91150 0.00001 -0.00028 0.00049 0.00021 1.91171 A33 1.90495 0.00016 -0.00025 0.00204 0.00179 1.90674 A34 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93420 A35 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93683 A36 1.86419 0.00004 0.00043 0.00050 0.00092 1.86512 A37 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A38 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A39 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A40 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A41 2.11826 0.00021 0.00081 0.00181 0.00261 2.12088 A42 2.16795 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A43 1.89155 0.00062 0.00014 0.00441 0.00452 1.89606 A44 1.89156 0.00062 0.00014 0.00440 0.00451 1.89607 A45 1.88506 -0.00062 0.00031 -0.00110 -0.00083 1.88423 A46 1.89793 0.00027 0.00065 0.00134 0.00199 1.89992 A47 1.92942 0.00011 0.00039 0.00010 0.00049 1.92992 A48 1.89793 0.00027 0.00065 0.00133 0.00198 1.89991 A49 1.92947 0.00011 0.00039 0.00006 0.00046 1.92993 A50 1.92312 -0.00013 -0.00231 -0.00167 -0.00397 1.91915 D1 -3.10370 0.00004 -0.00013 0.00014 0.00002 -3.10368 D2 1.03019 0.00005 0.00079 0.00161 0.00240 1.03260 D3 -1.05950 -0.00012 -0.00024 0.00050 0.00025 -1.05925 D4 1.08371 -0.00004 0.00009 -0.00014 -0.00005 1.08367 D5 -1.06558 -0.00003 0.00101 0.00133 0.00234 -1.06324 D6 3.12791 -0.00019 -0.00003 0.00022 0.00019 3.12809 D7 -0.94502 0.00005 0.00019 -0.00025 -0.00006 -0.94507 D8 -3.09431 0.00007 0.00111 0.00122 0.00233 -3.09198 D9 1.09918 -0.00010 0.00007 0.00011 0.00018 1.09936 D10 -1.08127 -0.00010 -0.00004 -0.00040 -0.00044 -1.08171 D11 1.04263 -0.00010 -0.00026 -0.00128 -0.00154 1.04109 D12 3.07783 0.00004 -0.00005 0.00076 0.00071 3.07854 D13 3.12066 -0.00008 0.00008 -0.00060 -0.00052 3.12014 D14 -1.03863 -0.00008 -0.00014 -0.00148 -0.00162 -1.04024 D15 0.99657 0.00006 0.00008 0.00056 0.00064 0.99721 D16 0.95579 -0.00001 -0.00032 0.00041 0.00008 0.95587 D17 3.07969 -0.00001 -0.00054 -0.00048 -0.00102 3.07868 D18 -1.16829 0.00012 -0.00033 0.00156 0.00123 -1.16706 D19 -2.14810 0.00007 -0.00014 0.00219 0.00205 -2.14605 D20 0.99481 0.00008 -0.00019 0.00084 0.00064 0.99545 D21 -0.01823 0.00002 0.00012 0.00182 0.00194 -0.01629 D22 3.12468 0.00003 0.00008 0.00046 0.00053 3.12522 D23 2.13107 -0.00002 0.00039 0.00089 0.00128 2.13235 D24 -1.00921 -0.00001 0.00034 -0.00047 -0.00013 -1.00933 D25 3.10367 -0.00004 0.00013 -0.00015 -0.00003 3.10364 D26 -1.03023 -0.00005 -0.00080 -0.00160 -0.00240 -1.03262 D27 1.05948 0.00012 0.00024 -0.00050 -0.00025 1.05923 D28 -1.08365 0.00004 -0.00009 0.00008 -0.00002 -1.08367 D29 1.06563 0.00003 -0.00102 -0.00137 -0.00239 1.06325 D30 -3.12784 0.00020 0.00002 -0.00026 -0.00024 -3.12808 D31 0.94501 -0.00005 -0.00019 0.00023 0.00004 0.94505 D32 3.09430 -0.00006 -0.00112 -0.00122 -0.00233 3.09197 D33 -1.09918 0.00010 -0.00008 -0.00011 -0.00018 -1.09936 D34 -3.07837 -0.00004 0.00009 -0.00046 -0.00038 -3.07874 D35 -1.04314 0.00010 0.00031 0.00157 0.00187 -1.04127 D36 1.08087 0.00010 0.00008 0.00062 0.00070 1.08157 D37 -0.99704 -0.00006 -0.00004 -0.00030 -0.00034 -0.99738 D38 1.03818 0.00008 0.00017 0.00173 0.00191 1.04009 D39 -3.12099 0.00008 -0.00005 0.00078 0.00073 -3.12026 D40 1.16774 -0.00012 0.00037 -0.00125 -0.00089 1.16686 D41 -3.08022 0.00001 0.00059 0.00078 0.00136 -3.07886 D42 -0.95621 0.00001 0.00036 -0.00017 0.00019 -0.95602 D43 -0.99482 -0.00008 0.00020 -0.00088 -0.00068 -0.99550 D44 2.14809 -0.00007 0.00015 -0.00219 -0.00204 2.14605 D45 -3.12465 -0.00003 -0.00007 -0.00052 -0.00059 -3.12524 D46 0.01825 -0.00002 -0.00012 -0.00183 -0.00195 0.01630 D47 1.00931 0.00001 -0.00034 0.00036 0.00002 1.00933 D48 -2.13097 0.00002 -0.00039 -0.00095 -0.00135 -2.13231 D49 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D50 2.12041 -0.00005 -0.00092 -0.00080 -0.00172 2.11870 D51 -2.13880 -0.00028 0.00002 -0.00278 -0.00276 -2.14156 D52 -2.12046 0.00005 0.00092 0.00085 0.00176 -2.11869 D53 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D54 2.02393 -0.00023 0.00093 -0.00195 -0.00102 2.02292 D55 2.13872 0.00028 -0.00001 0.00284 0.00283 2.14155 D56 -2.02405 0.00023 -0.00093 0.00202 0.00110 -2.02295 D57 -0.00008 0.00000 0.00001 0.00005 0.00005 -0.00003 D58 1.84962 -0.00005 0.00039 0.00749 0.00788 1.85751 D59 -0.24093 0.00007 0.00033 0.00740 0.00774 -0.23319 D60 -2.32303 0.00017 0.00051 0.00921 0.00973 -2.31330 D61 -1.84951 0.00004 -0.00040 -0.00757 -0.00797 -1.85748 D62 0.24106 -0.00007 -0.00034 -0.00748 -0.00783 0.23323 D63 2.32317 -0.00017 -0.00052 -0.00929 -0.00982 2.31335 D64 0.00028 0.00000 -0.00002 -0.00015 -0.00017 0.00011 D65 -2.10926 -0.00002 0.00031 -0.00013 0.00018 -2.10907 D66 2.10388 0.00009 -0.00022 0.00112 0.00090 2.10477 D67 -2.10312 -0.00009 0.00017 -0.00153 -0.00136 -2.10448 D68 2.07053 -0.00012 0.00050 -0.00151 -0.00100 2.06953 D69 0.00048 0.00000 -0.00003 -0.00026 -0.00029 0.00019 D70 2.11000 0.00002 -0.00037 -0.00027 -0.00065 2.10935 D71 0.00047 0.00000 -0.00004 -0.00025 -0.00029 0.00017 D72 -2.06958 0.00011 -0.00057 0.00099 0.00042 -2.06916 D73 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D74 3.14024 -0.00001 0.00005 0.00139 0.00144 -3.14151 D75 -3.14023 0.00001 -0.00006 -0.00137 -0.00143 3.14153 D76 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D77 0.40313 -0.00028 -0.00047 -0.01313 -0.01359 0.38954 D78 2.45994 -0.00016 0.00082 -0.01143 -0.01061 2.44933 D79 -1.70986 -0.00009 -0.00137 -0.01257 -0.01393 -1.72379 D80 -0.40319 0.00028 0.00047 0.01317 0.01363 -0.38956 D81 -2.45999 0.00016 -0.00082 0.01145 0.01064 -2.44936 D82 1.70978 0.00009 0.00137 0.01262 0.01399 1.72377 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045648 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-3.089693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731480 -1.294472 -0.116348 2 6 0 0.731820 1.294392 -0.115284 3 6 0 -0.435007 0.776258 0.762106 4 6 0 -0.435227 -0.776743 0.761461 5 1 0 0.712175 -2.387529 -0.151206 6 1 0 0.712789 2.387481 -0.149256 7 6 0 2.038625 0.777642 0.556682 8 1 0 2.903099 1.169247 0.012501 9 1 0 2.103691 1.167328 1.580459 10 6 0 2.038377 -0.778605 0.556125 11 1 0 2.103140 -1.169046 1.579638 12 1 0 2.902825 -1.170105 0.011829 13 6 0 0.628219 -0.668785 -1.488267 14 1 0 0.560449 -1.276940 -2.386408 15 6 0 0.628372 0.669847 -1.487717 16 1 0 0.560750 1.278754 -2.385359 17 1 0 -0.336459 1.186354 1.774650 18 1 0 -0.336783 -1.187717 1.773659 19 8 0 -1.726883 1.143116 0.283092 20 8 0 -1.727217 -1.142836 0.282179 21 6 0 -2.342593 0.000446 -0.275712 22 1 0 -3.404562 0.000483 -0.002069 23 1 0 -2.237008 0.000873 -1.370314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588864 0.000000 3 C 2.533831 1.549117 0.000000 4 C 1.549128 2.533827 1.553002 0.000000 5 H 1.093782 3.682148 3.487078 2.178100 0.000000 6 H 3.682148 1.093783 2.178085 3.487070 4.775010 7 C 2.540720 1.557660 2.482148 2.928821 3.504123 8 H 3.286708 2.178633 3.443734 3.936018 4.180622 9 H 3.289769 2.184884 2.695854 3.300951 4.191895 10 C 1.557665 2.540708 2.928764 2.482112 2.201763 11 H 2.184846 3.289651 3.300721 2.695668 2.532845 12 H 2.178678 3.286817 3.936035 3.443730 2.511503 13 C 1.511393 2.397891 2.877982 2.490753 2.179188 14 H 2.276561 3.434985 3.888406 3.339258 2.500511 15 C 2.397881 1.511400 2.490744 2.877962 3.337788 16 H 3.434975 2.276565 3.339247 3.888382 4.296045 17 H 3.297100 2.173648 1.096875 2.211348 4.192993 18 H 2.173639 3.297101 2.211353 1.096875 2.498993 19 O 3.484959 2.495358 1.425827 2.362853 4.313128 20 O 2.495397 3.484956 2.362849 1.425823 2.772673 21 C 3.339481 3.339468 2.306043 2.306035 3.879373 22 H 4.335529 4.335513 3.162917 3.162912 4.761551 23 H 3.473078 3.473072 2.897524 2.897510 3.986022 6 7 8 9 10 6 H 0.000000 7 C 2.201765 0.000000 8 H 2.511517 1.093985 0.000000 9 H 2.532844 1.097364 1.759986 0.000000 10 C 3.504119 1.556248 2.199409 2.200042 0.000000 11 H 4.191782 2.200045 2.926341 2.336375 1.097368 12 H 4.180744 2.199415 2.339352 2.926228 1.093984 13 C 3.337794 2.874581 3.287210 3.868516 2.485990 14 H 4.296049 3.881763 4.150494 4.908368 3.330331 15 C 2.179190 2.485960 2.770278 3.440604 2.874616 16 H 2.500509 3.330289 3.353851 4.256852 3.881808 17 H 2.499008 2.700281 3.687845 2.447939 3.314470 18 H 4.192999 3.314548 4.376504 3.396980 2.700211 19 O 2.772610 3.793082 4.637956 4.044385 4.236123 20 O 4.313108 4.236171 5.182497 4.658137 3.793073 21 C 3.879341 4.526807 5.382048 4.957462 4.526783 22 H 4.761512 5.526704 6.415045 5.848656 5.526675 23 H 3.985998 4.753705 5.449584 5.376741 4.753700 11 12 13 14 15 11 H 0.000000 12 H 1.759978 0.000000 13 C 3.440595 2.770459 0.000000 14 H 4.256883 3.354054 1.086785 0.000000 15 C 3.868480 3.287431 1.338633 2.145283 0.000000 16 H 4.908349 4.150751 2.145282 2.555695 1.086785 17 H 3.396702 4.376460 3.875407 4.917994 3.441035 18 H 2.447696 3.687738 3.441029 4.256658 3.875389 19 O 4.657919 5.182545 3.459365 4.267879 2.984456 20 O 4.044221 4.638008 2.984506 3.517493 3.459356 21 C 4.957276 5.382126 3.277786 3.809778 3.277756 22 H 5.848451 6.415107 4.349715 4.799812 4.349684 23 H 5.376599 5.449715 2.944805 3.238984 2.944776 16 17 18 19 20 16 H 0.000000 17 H 4.256665 0.000000 18 H 4.917974 2.374071 0.000000 19 O 3.517428 2.039582 3.096280 0.000000 20 O 4.267862 3.096256 2.039567 2.285952 0.000000 21 C 3.809735 3.104020 3.104018 1.413172 1.413161 22 H 4.799765 3.738486 3.738489 2.049764 2.049747 23 H 3.238942 3.861120 3.861110 2.073330 2.073328 21 22 23 21 C 0.000000 22 H 1.096658 0.000000 23 H 1.099683 1.798688 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 0.730976 1.294434 0.107670 2 6 0 0.730971 -1.294431 0.107588 3 6 0 -0.441619 -0.776475 -0.762191 4 6 0 -0.441631 0.776527 -0.762135 5 1 0 0.712048 2.387506 0.142240 6 1 0 0.712024 -2.387504 0.142102 7 6 0 2.033329 -0.778110 -0.573282 8 1 0 2.901365 -1.169624 -0.034735 9 1 0 2.091509 -1.168193 -1.597323 10 6 0 2.033288 0.778137 -0.573316 11 1 0 2.091269 1.168182 -1.597386 12 1 0 2.901402 1.169728 -0.034951 13 6 0 0.636793 0.669281 1.480486 14 1 0 0.575100 1.277786 2.378827 15 6 0 0.636768 -0.669352 1.480443 16 1 0 0.575060 -1.277909 2.378748 17 1 0 -0.349886 -1.186968 -1.775214 18 1 0 -0.349892 1.187103 -1.775124 19 8 0 -1.730317 -1.142978 -0.274425 20 8 0 -1.730345 1.142974 -0.274379 21 6 0 -2.342133 -0.000014 0.288042 22 1 0 -3.405905 -0.000014 0.021494 23 1 0 -2.229244 -0.000041 1.381915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400988 1.1612078 1.0588917 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 674.8120505502 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000675 0.000006 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) = -500.585700907 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000092727 -0.000002423 -0.000338878 2 6 0.000092847 0.000003144 -0.000342296 3 6 -0.000248939 0.000265481 0.000243133 4 6 -0.000246331 -0.000267715 0.000243897 5 1 0.000004377 -0.000090167 0.000029362 6 1 0.000005176 0.000090026 0.000029174 7 6 -0.000249581 -0.000137048 0.000054971 8 1 0.000019592 0.000070263 -0.000042317 9 1 0.000037097 0.000047732 0.000024804 10 6 -0.000250271 0.000134535 0.000059133 11 1 0.000039412 -0.000045619 0.000023862 12 1 0.000017834 -0.000070739 -0.000045565 13 6 -0.000131763 -0.000139427 0.000073138 14 1 0.000002788 0.000024291 0.000076474 15 6 -0.000129121 0.000141261 0.000073821 16 1 0.000002779 -0.000024174 0.000076439 17 1 -0.000014216 0.000034116 0.000067186 18 1 -0.000014043 -0.000033058 0.000067807 19 8 0.000522533 0.000190974 -0.000160786 20 8 0.000525966 -0.000195537 -0.000162281 21 6 -0.000249128 0.000003429 -0.000263112 22 1 0.000059874 0.000000724 0.000269485 23 1 0.000110392 -0.000000068 -0.000057450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525966 RMS 0.000163760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383987 RMS 0.000087971 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=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 8.4853D-01 1.2607D-01 Trust test= 9.92D-01 RLast= 4.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01621 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05550 0.06534 0.06854 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08227 Eigenvalues --- 0.08376 0.08838 0.09666 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12402 0.15079 0.16000 Eigenvalues --- 0.16866 0.18519 0.21752 0.23579 0.24230 Eigenvalues --- 0.25353 0.25538 0.27285 0.28070 0.28773 Eigenvalues --- 0.29828 0.32490 0.32906 0.33021 0.33089 Eigenvalues --- 0.33192 0.33196 0.33347 0.33379 0.33764 Eigenvalues --- 0.33933 0.34899 0.35915 0.36215 0.36247 Eigenvalues --- 0.37236 0.39071 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99000824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98615 0.03329 -0.01944 Iteration 1 RMS(Cart)= 0.00126802 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92743 -0.00011 -0.00006 0.00025 0.00018 2.92761 R2 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R3 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R4 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85548 R5 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92760 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R8 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R9 2.93475 0.00025 0.00001 0.00177 0.00177 2.93652 R10 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R11 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R12 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R13 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R14 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R17 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R20 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R21 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R22 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67064 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00052 2.07861 A1 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A2 1.85103 -0.00005 -0.00014 -0.00004 -0.00018 1.85085 A3 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A4 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A5 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88820 0.00005 0.00005 0.00069 0.00074 1.88894 A7 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A8 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85086 A9 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88816 0.00005 0.00005 0.00072 0.00077 1.88893 A13 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A14 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90800 A15 1.98900 -0.00024 -0.00004 -0.00204 -0.00208 1.98693 A16 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A17 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A18 1.87060 0.00008 0.00029 0.00065 0.00093 1.87153 A19 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91151 A20 1.90719 0.00009 -0.00013 0.00093 0.00080 1.90800 A21 1.98904 -0.00024 -0.00004 -0.00206 -0.00210 1.98694 A22 1.95442 -0.00002 -0.00012 0.00061 0.00048 1.95490 A23 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A24 1.87059 0.00008 0.00029 0.00066 0.00095 1.87154 A25 1.90668 -0.00006 -0.00009 -0.00028 -0.00037 1.90631 A26 1.91177 0.00000 -0.00008 0.00021 0.00014 1.91190 A27 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A28 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A29 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93677 A30 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A31 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A32 1.91171 0.00000 -0.00008 0.00026 0.00018 1.91189 A33 1.90674 -0.00006 -0.00009 -0.00032 -0.00041 1.90633 A34 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A35 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A36 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A37 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A38 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A39 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A40 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A41 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A42 2.16511 0.00001 -0.00021 -0.00022 -0.00043 2.16467 A43 1.89606 -0.00012 -0.00003 0.00094 0.00091 1.89697 A44 1.89607 -0.00012 -0.00002 0.00094 0.00091 1.89697 A45 1.88423 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89992 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A47 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00071 1.89920 A49 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91915 0.00019 -0.00056 0.00141 0.00086 1.92001 D1 -3.10368 0.00000 -0.00003 -0.00019 -0.00023 -3.10391 D2 1.03260 -0.00003 0.00018 -0.00141 -0.00123 1.03136 D3 -1.05925 -0.00004 -0.00007 -0.00156 -0.00163 -1.06088 D4 1.08367 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D5 -1.06324 -0.00004 0.00023 -0.00131 -0.00108 -1.06432 D6 3.12809 -0.00005 -0.00001 -0.00146 -0.00147 3.12662 D7 -0.94507 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D8 -3.09198 -0.00004 0.00026 -0.00169 -0.00143 -3.09341 D9 1.09936 -0.00005 0.00002 -0.00184 -0.00183 1.09753 D10 -1.08171 -0.00002 -0.00001 -0.00014 -0.00015 -1.08186 D11 1.04109 0.00004 -0.00005 0.00041 0.00036 1.04145 D12 3.07854 0.00000 -0.00002 0.00006 0.00004 3.07858 D13 3.12014 -0.00002 0.00003 0.00002 0.00005 3.12018 D14 -1.04024 0.00004 -0.00001 0.00057 0.00055 -1.03969 D15 0.99721 0.00000 0.00001 0.00022 0.00023 0.99744 D16 0.95587 -0.00009 -0.00009 -0.00079 -0.00088 0.95499 D17 3.07868 -0.00004 -0.00013 -0.00024 -0.00037 3.07831 D18 -1.16706 -0.00008 -0.00010 -0.00059 -0.00069 -1.16775 D19 -2.14605 0.00000 -0.00007 0.00079 0.00072 -2.14533 D20 0.99545 0.00003 -0.00006 0.00082 0.00076 0.99621 D21 -0.01629 -0.00002 0.00001 0.00025 0.00025 -0.01604 D22 3.12522 0.00002 0.00001 0.00028 0.00029 3.12551 D23 2.13235 0.00006 0.00009 0.00090 0.00099 2.13333 D24 -1.00933 0.00010 0.00009 0.00093 0.00103 -1.00831 D25 3.10364 0.00000 0.00003 0.00022 0.00026 3.10390 D26 -1.03262 0.00003 -0.00018 0.00143 0.00126 -1.03137 D27 1.05923 0.00004 0.00007 0.00157 0.00164 1.06088 D28 -1.08367 0.00001 -0.00002 0.00010 0.00008 -1.08359 D29 1.06325 0.00004 -0.00024 0.00131 0.00108 1.06433 D30 -3.12808 0.00005 0.00001 0.00146 0.00146 -3.12662 D31 0.94505 0.00001 -0.00005 0.00049 0.00044 0.94549 D32 3.09197 0.00004 -0.00026 0.00170 0.00144 3.09341 D33 -1.09936 0.00005 -0.00002 0.00185 0.00183 -1.09753 D34 -3.07874 0.00000 0.00003 0.00008 0.00011 -3.07863 D35 -1.04127 -0.00004 0.00006 -0.00028 -0.00022 -1.04149 D36 1.08157 0.00002 0.00001 0.00025 0.00026 1.08183 D37 -0.99738 0.00000 -0.00001 -0.00009 -0.00010 -0.99748 D38 1.04009 -0.00004 0.00002 -0.00045 -0.00043 1.03966 D39 -3.12026 0.00002 -0.00002 0.00007 0.00005 -3.12021 D40 1.16686 0.00008 0.00011 0.00073 0.00084 1.16770 D41 -3.07886 0.00003 0.00014 0.00037 0.00051 -3.07835 D42 -0.95602 0.00009 0.00009 0.00090 0.00099 -0.95503 D43 -0.99550 -0.00003 0.00006 -0.00078 -0.00072 -0.99621 D44 2.14605 0.00000 0.00007 -0.00078 -0.00072 2.14533 D45 -3.12524 -0.00001 -0.00001 -0.00025 -0.00026 -3.12550 D46 0.01630 0.00002 0.00000 -0.00026 -0.00026 0.01604 D47 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D48 -2.13231 -0.00006 -0.00009 -0.00092 -0.00101 -2.13332 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 2.11870 0.00010 -0.00022 0.00141 0.00119 2.11989 D51 -2.14156 0.00023 0.00004 0.00253 0.00257 -2.13899 D52 -2.11869 -0.00010 0.00022 -0.00143 -0.00121 -2.11990 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.02292 0.00013 0.00026 0.00112 0.00138 2.02430 D55 2.14155 -0.00023 -0.00004 -0.00253 -0.00257 2.13898 D56 -2.02295 -0.00013 -0.00026 -0.00110 -0.00136 -2.02432 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 1.85751 -0.00004 -0.00001 0.00191 0.00191 1.85942 D59 -0.23319 0.00004 -0.00002 0.00330 0.00328 -0.22991 D60 -2.31330 -0.00001 0.00000 0.00225 0.00225 -2.31104 D61 -1.85748 0.00004 0.00000 -0.00193 -0.00193 -1.85940 D62 0.23323 -0.00004 0.00002 -0.00333 -0.00331 0.22992 D63 2.31335 0.00001 0.00000 -0.00228 -0.00228 2.31106 D64 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00002 D65 -2.10907 -0.00004 0.00008 -0.00066 -0.00058 -2.10966 D66 2.10477 -0.00005 -0.00007 -0.00041 -0.00048 2.10430 D67 -2.10448 0.00005 0.00006 0.00019 0.00026 -2.10422 D68 2.06953 0.00000 0.00015 -0.00039 -0.00025 2.06928 D69 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D70 2.10935 0.00004 -0.00009 0.00046 0.00037 2.10972 D71 0.00017 0.00000 -0.00001 -0.00013 -0.00013 0.00004 D72 -2.06916 -0.00001 -0.00016 0.00013 -0.00003 -2.06919 D73 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 -3.14151 -0.00004 -0.00001 -0.00003 -0.00003 -3.14154 D75 3.14153 0.00004 0.00000 0.00000 0.00001 3.14154 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.38954 -0.00005 0.00007 -0.00558 -0.00551 0.38403 D78 2.44933 -0.00016 0.00036 -0.00677 -0.00641 2.44292 D79 -1.72379 -0.00001 -0.00017 -0.00566 -0.00583 -1.72963 D80 -0.38956 0.00005 -0.00006 0.00559 0.00552 -0.38404 D81 -2.44936 0.00016 -0.00036 0.00679 0.00643 -2.44293 D82 1.72377 0.00001 0.00017 0.00568 0.00585 1.72962 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005891 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-5.047334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731920 -1.294708 -0.116222 2 6 0 0.732273 1.294627 -0.115183 3 6 0 -0.434795 0.776738 0.762214 4 6 0 -0.435011 -0.777202 0.761592 5 1 0 0.712857 -2.387944 -0.150959 6 1 0 0.713504 2.387896 -0.149051 7 6 0 2.038624 0.777577 0.557088 8 1 0 2.903211 1.169206 0.012845 9 1 0 2.103798 1.167461 1.580854 10 6 0 2.038401 -0.778549 0.556483 11 1 0 2.103421 -1.169249 1.579948 12 1 0 2.902901 -1.170005 0.011977 13 6 0 0.627291 -0.668863 -1.487591 14 1 0 0.558607 -1.276556 -2.385807 15 6 0 0.627473 0.669908 -1.487053 16 1 0 0.558958 1.278340 -2.384782 17 1 0 -0.337558 1.187419 1.774854 18 1 0 -0.337878 -1.188723 1.773901 19 8 0 -1.724724 1.143439 0.280015 20 8 0 -1.725044 -1.143157 0.279113 21 6 0 -2.341784 0.000444 -0.276824 22 1 0 -3.402822 0.000481 0.001048 23 1 0 -2.239553 0.000865 -1.372019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589336 0.000000 3 C 2.534514 1.549220 0.000000 4 C 1.549225 2.534515 1.553941 0.000000 5 H 1.093954 3.682796 3.488009 2.178266 0.000000 6 H 3.682796 1.093954 2.178262 3.488009 4.775840 7 C 2.540707 1.557512 2.481911 2.928828 3.504214 8 H 3.286645 2.178324 3.443526 3.936097 4.180646 9 H 3.290045 2.184902 2.695792 3.301282 4.192231 10 C 1.557512 2.540702 2.928813 2.481902 2.201747 11 H 2.184892 3.290016 3.301227 2.695746 2.532771 12 H 2.178335 3.286671 3.936099 3.443526 2.511218 13 C 1.511053 2.397878 2.877397 2.489789 2.179253 14 H 2.276265 3.434658 3.887532 3.338077 2.500704 15 C 2.397874 1.511054 2.489785 2.877396 3.338097 16 H 3.434655 2.276265 3.338074 3.887532 4.295962 17 H 3.298622 2.174459 1.097066 2.212676 4.194681 18 H 2.174457 3.298620 2.212678 1.097066 2.499452 19 O 3.483771 2.493165 1.425097 2.363078 4.312564 20 O 2.493176 3.483772 2.363075 1.425094 2.770887 21 C 3.339291 3.339290 2.306261 2.306258 3.879571 22 H 4.334438 4.334435 3.160875 3.160873 4.760934 23 H 3.476375 3.476378 2.900703 2.900699 3.989250 6 7 8 9 10 6 H 0.000000 7 C 2.201749 0.000000 8 H 2.511221 1.094114 0.000000 9 H 2.532775 1.097430 1.760033 0.000000 10 C 3.504212 1.556127 2.199361 2.200130 0.000000 11 H 4.192206 2.200131 2.926405 2.336711 1.097431 12 H 4.180675 2.199363 2.339210 2.926378 1.094114 13 C 3.338098 2.874850 3.287798 3.868787 2.486262 14 H 4.295961 3.882081 4.151199 4.908690 3.330896 15 C 2.179251 2.486253 2.770916 3.440807 2.874854 16 H 2.500698 3.330882 3.355004 4.257358 3.882085 17 H 2.499457 2.701326 3.688847 2.449134 3.315816 18 H 4.194682 3.315831 4.377877 3.398625 2.701305 19 O 2.770872 3.791229 4.635713 4.043556 4.234570 20 O 4.312560 4.234582 5.180605 4.657630 3.791225 21 C 3.879566 4.526292 5.381439 4.957428 4.526284 22 H 4.760926 5.524708 6.413432 5.846409 5.524699 23 H 3.989250 4.756841 5.452604 5.380065 4.756836 11 12 13 14 15 11 H 0.000000 12 H 1.760029 0.000000 13 C 3.440805 2.770965 0.000000 14 H 4.257368 3.355061 1.086647 0.000000 15 C 3.868775 3.287847 1.338771 2.145046 0.000000 16 H 4.908681 4.151254 2.145046 2.554896 1.086647 17 H 3.398566 4.377871 3.875598 4.917864 3.440806 18 H 2.449069 3.688817 3.440804 4.256122 3.875595 19 O 4.657580 5.180616 3.455552 4.263401 2.979865 20 O 4.043513 4.635726 2.979878 3.512073 3.455558 21 C 4.957382 5.381456 3.275566 3.806679 3.275564 22 H 5.846358 6.413446 4.348088 4.798002 4.348086 23 H 5.380028 5.452633 2.946300 3.238714 2.946301 16 17 18 19 20 16 H 0.000000 17 H 4.256123 0.000000 18 H 4.917862 2.376143 0.000000 19 O 3.512057 2.039782 3.097422 0.000000 20 O 4.263408 3.097409 2.039779 2.286596 0.000000 21 C 3.806679 3.104064 3.104067 1.413247 1.413243 22 H 4.798000 3.735111 3.735117 2.049436 2.049431 23 H 3.238718 3.863716 3.863716 2.073581 2.073581 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799585 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 0.730899 1.294668 0.107955 2 6 0 0.730901 -1.294667 0.107926 3 6 0 -0.440904 -0.776962 -0.763245 4 6 0 -0.440909 0.776979 -0.763229 5 1 0 0.712174 2.387920 0.142370 6 1 0 0.712173 -2.387920 0.142324 7 6 0 2.033606 -0.778057 -0.571718 8 1 0 2.901119 -1.169590 -0.032083 9 1 0 2.093099 -1.168349 -1.595674 10 6 0 2.033594 0.778070 -0.571720 11 1 0 2.093039 1.168362 -1.595680 12 1 0 2.901126 1.169620 -0.032127 13 6 0 0.633727 0.669372 1.480123 14 1 0 0.570063 1.277425 2.378466 15 6 0 0.633728 -0.669398 1.480107 16 1 0 0.570067 -1.277471 2.378437 17 1 0 -0.349289 -1.188051 -1.776243 18 1 0 -0.349286 1.188092 -1.776217 19 8 0 -1.728211 -1.143299 -0.273819 20 8 0 -1.728220 1.143296 -0.273808 21 6 0 -2.342048 -0.000004 0.285957 22 1 0 -3.404597 -0.000005 0.013922 23 1 0 -2.233798 -0.000011 1.380573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400916 1.1622030 1.0594412 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 674.9022732956 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000435 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) = -500.585707237 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.000076812 -0.000026687 0.000001766 2 6 0.000078327 0.000026709 0.000000420 3 6 0.000023178 -0.000053535 0.000168730 4 6 0.000025754 0.000053574 0.000168309 5 1 -0.000004614 0.000022705 0.000017009 6 1 -0.000004468 -0.000022761 0.000017284 7 6 -0.000060072 -0.000034243 -0.000041251 8 1 -0.000006547 0.000023240 0.000017100 9 1 0.000010014 0.000026019 -0.000014012 10 6 -0.000059460 0.000033411 -0.000040035 11 1 0.000010423 -0.000025326 -0.000014252 12 1 -0.000007167 -0.000023266 0.000016146 13 6 -0.000023946 0.000097402 -0.000004611 14 1 -0.000011887 -0.000045113 0.000011876 15 6 -0.000024507 -0.000096848 -0.000004862 16 1 -0.000012026 0.000045024 0.000011898 17 1 -0.000001844 -0.000042706 -0.000022249 18 1 -0.000002229 0.000043071 -0.000022157 19 8 0.000127846 0.000131203 -0.000147410 20 8 0.000127883 -0.000133410 -0.000147836 21 6 -0.000418132 0.000001661 -0.000186702 22 1 0.000082576 0.000000103 0.000078948 23 1 0.000074086 -0.000000227 0.000135889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418132 RMS 0.000083635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134833 RMS 0.000032750 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= -6.33D-06 DEPred=-5.05D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5166D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00720 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04617 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05474 0.06535 0.06674 Eigenvalues --- 0.07457 0.07566 0.07740 0.07889 0.08383 Eigenvalues --- 0.08481 0.08780 0.09212 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15304 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23892 0.24227 Eigenvalues --- 0.25538 0.25942 0.27250 0.28071 0.28846 Eigenvalues --- 0.30002 0.32696 0.32906 0.33021 0.33084 Eigenvalues --- 0.33194 0.33202 0.33360 0.33379 0.33877 Eigenvalues --- 0.34484 0.35560 0.35927 0.36215 0.37139 Eigenvalues --- 0.39082 0.39462 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.45119541D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39907 -0.35898 -0.06358 0.02350 Iteration 1 RMS(Cart)= 0.00122506 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R2 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R3 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R4 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R5 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R7 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R8 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R9 2.93652 -0.00006 0.00077 -0.00057 0.00020 2.93672 R10 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R11 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R14 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R15 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R16 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R20 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R21 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A2 1.85085 0.00002 0.00011 0.00017 0.00029 1.85113 A3 1.90046 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A4 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88894 0.00001 0.00022 0.00015 0.00037 1.88931 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00010 0.00017 0.00026 1.85112 A9 1.90046 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A12 1.88893 0.00001 0.00023 0.00015 0.00039 1.88932 A13 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A14 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A15 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A16 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A17 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A18 1.87153 0.00003 0.00003 0.00059 0.00062 1.87216 A19 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A20 1.90800 0.00003 0.00048 0.00003 0.00051 1.90850 A21 1.98694 -0.00007 -0.00072 -0.00047 -0.00119 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A23 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A24 1.87154 0.00003 0.00004 0.00059 0.00062 1.87216 A25 1.90631 -0.00001 0.00001 -0.00008 -0.00007 1.90624 A26 1.91190 -0.00001 0.00015 -0.00026 -0.00011 1.91179 A27 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A28 1.86496 -0.00001 -0.00017 -0.00012 -0.00029 1.86468 A29 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A31 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A32 1.91189 -0.00001 0.00017 -0.00026 -0.00009 1.91180 A33 1.90633 -0.00001 -0.00001 -0.00009 -0.00010 1.90623 A34 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A35 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A36 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A37 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A38 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A39 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A40 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A41 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A42 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89920 0.00002 -0.00042 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92110 D1 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D2 1.03136 0.00000 -0.00065 0.00030 -0.00035 1.03101 D3 -1.06088 0.00000 -0.00056 -0.00016 -0.00072 -1.06160 D4 1.08359 -0.00001 -0.00006 -0.00013 -0.00019 1.08341 D5 -1.06432 0.00000 -0.00066 0.00029 -0.00037 -1.06469 D6 3.12662 -0.00001 -0.00057 -0.00017 -0.00074 3.12588 D7 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D8 -3.09341 -0.00001 -0.00083 0.00018 -0.00065 -3.09406 D9 1.09753 -0.00002 -0.00075 -0.00027 -0.00102 1.09651 D10 -1.08186 0.00001 -0.00006 0.00019 0.00012 -1.08174 D11 1.04145 0.00002 0.00017 0.00023 0.00040 1.04185 D12 3.07858 0.00000 0.00006 -0.00010 -0.00004 3.07854 D13 3.12018 0.00001 -0.00003 0.00024 0.00021 3.12039 D14 -1.03969 0.00002 0.00020 0.00028 0.00048 -1.03921 D15 0.99744 -0.00001 0.00009 -0.00005 0.00004 0.99748 D16 0.95499 -0.00001 -0.00024 -0.00002 -0.00026 0.95473 D17 3.07831 0.00000 -0.00001 0.00002 0.00001 3.07832 D18 -1.16775 -0.00002 -0.00012 -0.00031 -0.00043 -1.16818 D19 -2.14533 0.00002 0.00042 0.00074 0.00116 -2.14417 D20 0.99621 0.00002 0.00039 0.00018 0.00057 0.99678 D21 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D22 3.12551 0.00000 0.00011 -0.00011 0.00001 3.12551 D23 2.13333 0.00000 0.00032 0.00063 0.00095 2.13428 D24 -1.00831 0.00001 0.00029 0.00006 0.00036 -1.00795 D25 3.10390 0.00001 0.00006 0.00012 0.00018 3.10408 D26 -1.03137 0.00000 0.00066 -0.00030 0.00036 -1.03101 D27 1.06088 0.00000 0.00057 0.00016 0.00073 1.06161 D28 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D29 1.06433 0.00000 0.00066 -0.00030 0.00036 1.06469 D30 -3.12662 0.00001 0.00057 0.00017 0.00073 -3.12588 D31 0.94549 0.00002 0.00024 0.00023 0.00047 0.94596 D32 3.09341 0.00001 0.00084 -0.00019 0.00065 3.09406 D33 -1.09753 0.00002 0.00075 0.00027 0.00102 -1.09651 D34 -3.07863 0.00000 0.00000 0.00013 0.00013 -3.07850 D35 -1.04149 -0.00002 -0.00011 -0.00021 -0.00032 -1.04182 D36 1.08183 -0.00001 0.00011 -0.00017 -0.00006 1.08176 D37 -0.99748 0.00001 -0.00004 0.00007 0.00003 -0.99745 D38 1.03966 -0.00002 -0.00015 -0.00027 -0.00042 1.03924 D39 -3.12021 -0.00001 0.00007 -0.00023 -0.00016 -3.12037 D40 1.16770 0.00002 0.00018 0.00033 0.00052 1.16822 D41 -3.07835 0.00000 0.00007 0.00000 0.00007 -3.07828 D42 -0.95503 0.00001 0.00029 0.00004 0.00033 -0.95470 D43 -0.99621 -0.00002 -0.00038 -0.00019 -0.00057 -0.99678 D44 2.14533 -0.00002 -0.00042 -0.00075 -0.00116 2.14417 D45 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D46 0.01604 0.00000 -0.00014 -0.00046 -0.00061 0.01543 D47 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D48 -2.13332 -0.00001 -0.00033 -0.00064 -0.00097 -2.13429 D49 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D50 2.11989 0.00002 0.00070 -0.00017 0.00053 2.12042 D51 -2.13899 0.00006 0.00091 0.00043 0.00134 -2.13765 D52 -2.11990 -0.00002 -0.00071 0.00018 -0.00053 -2.12043 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.02430 0.00004 0.00021 0.00060 0.00082 2.02512 D55 2.13898 -0.00006 -0.00091 -0.00042 -0.00133 2.13765 D56 -2.02432 -0.00004 -0.00020 -0.00059 -0.00080 -2.02511 D57 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D58 1.85942 0.00002 0.00095 0.00204 0.00300 1.86242 D59 -0.22991 0.00003 0.00151 0.00211 0.00363 -0.22628 D60 -2.31104 0.00003 0.00112 0.00219 0.00332 -2.30772 D61 -1.85940 -0.00002 -0.00096 -0.00205 -0.00302 -1.86242 D62 0.22992 -0.00003 -0.00153 -0.00212 -0.00365 0.22628 D63 2.31106 -0.00003 -0.00114 -0.00220 -0.00334 2.30772 D64 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 D65 -2.10966 0.00000 -0.00033 0.00020 -0.00012 -2.10978 D66 2.10430 0.00000 -0.00008 0.00006 -0.00003 2.10427 D67 -2.10422 0.00000 -0.00001 -0.00009 -0.00009 -2.10432 D68 2.06928 0.00000 -0.00030 0.00012 -0.00018 2.06910 D69 0.00005 0.00000 -0.00006 -0.00002 -0.00008 -0.00003 D70 2.10972 0.00000 0.00024 -0.00023 0.00001 2.10973 D71 0.00004 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 D72 -2.06919 0.00000 0.00019 -0.00017 0.00002 -2.06917 D73 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D74 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D75 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.38403 -0.00007 -0.00260 -0.00364 -0.00623 0.37780 D78 2.44292 -0.00007 -0.00325 -0.00274 -0.00599 2.43693 D79 -1.72963 0.00003 -0.00245 -0.00259 -0.00503 -1.73466 D80 -0.38404 0.00007 0.00260 0.00364 0.00624 -0.37780 D81 -2.44293 0.00007 0.00325 0.00274 0.00600 -2.43693 D82 1.72962 -0.00003 0.00246 0.00259 0.00504 1.73466 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008361 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.531362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732649 -1.294684 -0.116137 2 6 0 0.733007 1.294603 -0.115113 3 6 0 -0.434679 0.776798 0.761697 4 6 0 -0.434893 -0.777248 0.761085 5 1 0 0.713596 -2.387959 -0.150660 6 1 0 0.714261 2.387910 -0.148773 7 6 0 2.038990 0.777523 0.557415 8 1 0 2.903733 1.169345 0.013473 9 1 0 2.103927 1.167639 1.581126 10 6 0 2.038781 -0.778501 0.556785 11 1 0 2.103644 -1.169464 1.580178 12 1 0 2.903401 -1.170114 0.012498 13 6 0 0.627636 -0.668883 -1.487382 14 1 0 0.558157 -1.276718 -2.385411 15 6 0 0.627824 0.669915 -1.486852 16 1 0 0.558514 1.278480 -2.384400 17 1 0 -0.338553 1.187415 1.774486 18 1 0 -0.338880 -1.188688 1.773550 19 8 0 -1.723490 1.143712 0.277108 20 8 0 -1.723802 -1.143428 0.276205 21 6 0 -2.342945 0.000446 -0.277084 22 1 0 -3.402830 0.000480 0.005097 23 1 0 -2.243977 0.000865 -1.372450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589287 0.000000 3 C 2.534617 1.549325 0.000000 4 C 1.549326 2.534616 1.554046 0.000000 5 H 1.093986 3.682785 3.488068 2.178232 0.000000 6 H 3.682785 1.093986 2.178234 3.488069 4.775870 7 C 2.540520 1.557323 2.482090 2.928975 3.504043 8 H 3.286616 2.178135 3.443679 3.936314 4.180676 9 H 3.290006 2.184666 2.696060 3.301614 4.192181 10 C 1.557322 2.540522 2.928984 2.482097 2.201579 11 H 2.184672 3.290027 3.301655 2.696093 2.532344 12 H 2.178126 3.286597 3.936311 3.443680 2.510979 13 C 1.510949 2.397811 2.876953 2.489239 2.179321 14 H 2.276044 3.434605 3.886764 3.337073 2.500627 15 C 2.397811 1.510948 2.489238 2.876954 3.338168 16 H 3.434606 2.276043 3.337071 3.886766 4.296094 17 H 3.298900 2.174929 1.097082 2.212728 4.194819 18 H 2.174931 3.298897 2.212727 1.097082 2.499708 19 O 3.483251 2.492185 1.424952 2.363219 4.312202 20 O 2.492180 3.483251 2.363220 1.424950 2.769835 21 C 3.341039 3.341042 2.307221 2.307220 3.881096 22 H 4.335243 4.335245 3.159910 3.159910 4.761709 23 H 3.480958 3.480961 2.903483 2.903483 3.993306 6 7 8 9 10 6 H 0.000000 7 C 2.201580 0.000000 8 H 2.510978 1.094155 0.000000 9 H 2.532347 1.097448 1.759894 0.000000 10 C 3.504044 1.556025 2.199417 2.200223 0.000000 11 H 4.192203 2.200223 2.926556 2.337103 1.097448 12 H 4.180655 2.199416 2.339460 2.926575 1.094155 13 C 3.338167 2.874926 3.288200 3.868848 2.486355 14 H 4.296093 3.882396 4.152060 4.908941 3.331214 15 C 2.179319 2.486362 2.771312 3.440799 2.874920 16 H 2.500624 3.331222 3.355854 4.257462 3.882388 17 H 2.499707 2.702219 3.689703 2.450202 3.316526 18 H 4.194817 3.316510 4.378667 3.399501 2.702229 19 O 2.769844 3.790637 4.634798 4.043532 4.234125 20 O 4.312204 4.234116 5.179964 4.657827 3.790637 21 C 3.881103 4.527869 5.383157 4.958826 4.527872 22 H 4.761716 5.524695 6.413973 5.845553 5.524699 23 H 3.993312 4.761448 5.457567 5.384165 4.761447 11 12 13 14 15 11 H 0.000000 12 H 1.759895 0.000000 13 C 3.440799 2.771277 0.000000 14 H 4.257456 3.355817 1.086622 0.000000 15 C 3.868854 3.288163 1.338798 2.145144 0.000000 16 H 4.908944 4.152016 2.145144 2.555198 1.086622 17 H 3.399553 4.378677 3.875454 4.917396 3.440642 18 H 2.450242 3.689720 3.440643 4.255512 3.875454 19 O 4.657868 5.179955 3.453508 4.260681 2.977367 20 O 4.043559 4.634789 2.977364 3.508462 3.453509 21 C 4.958858 5.383142 3.276763 3.806912 3.276766 22 H 5.845589 6.413961 4.349735 4.799497 4.349738 23 H 5.384189 5.457543 2.950921 3.241953 2.950924 16 17 18 19 20 16 H 0.000000 17 H 4.255509 0.000000 18 H 4.917396 2.376103 0.000000 19 O 3.508466 2.040123 3.097835 0.000000 20 O 4.260684 3.097836 2.040123 2.287141 0.000000 21 C 3.806917 3.104097 3.104097 1.413475 1.413476 22 H 4.799502 3.732203 3.732203 2.049671 2.049673 23 H 3.241959 3.865455 3.865456 2.073173 2.073174 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099828 1.800160 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 0.731211 1.294643 0.107932 2 6 0 0.731211 -1.294644 0.107944 3 6 0 -0.440517 -0.777027 -0.763570 4 6 0 -0.440515 0.777018 -0.763579 5 1 0 0.712471 2.387935 0.142107 6 1 0 0.712474 -2.387935 0.142129 7 6 0 2.034086 -0.778014 -0.570928 8 1 0 2.901325 -1.169739 -0.030905 9 1 0 2.094151 -1.168548 -1.594778 10 6 0 2.034093 0.778010 -0.570921 11 1 0 2.094194 1.168554 -1.594763 12 1 0 2.901318 1.169720 -0.030865 13 6 0 0.632567 0.669404 1.479907 14 1 0 0.567396 1.277608 2.378010 15 6 0 0.632568 -0.669394 1.479912 16 1 0 0.567399 -1.277591 2.378020 17 1 0 -0.349214 -1.188063 -1.776635 18 1 0 -0.349211 1.188041 -1.776649 19 8 0 -1.727084 -1.143570 -0.272775 20 8 0 -1.727079 1.143571 -0.272787 21 6 0 -2.343768 0.000004 0.283867 22 1 0 -3.404969 0.000004 0.006677 23 1 0 -2.239647 0.000009 1.378755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404785 1.1623275 1.0593460 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 674.9088600177 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 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) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000010954 -0.000041317 0.000101549 2 6 0.000011698 0.000041115 0.000101652 3 6 0.000044962 -0.000167890 0.000033179 4 6 0.000046321 0.000168083 0.000033220 5 1 -0.000002980 0.000043341 -0.000004105 6 1 -0.000003084 -0.000043319 -0.000003935 7 6 0.000018759 0.000026554 -0.000027942 8 1 -0.000015088 -0.000007265 0.000018899 9 1 0.000003289 -0.000002621 -0.000007490 10 6 0.000019574 -0.000026167 -0.000028408 11 1 0.000002805 0.000002399 -0.000007331 12 1 -0.000014761 0.000007364 0.000019414 13 6 -0.000014602 0.000122525 -0.000036787 14 1 -0.000004147 -0.000033983 -0.000013990 15 6 -0.000014387 -0.000122482 -0.000037162 16 1 -0.000004148 0.000033834 -0.000013925 17 1 0.000001544 -0.000024909 -0.000026079 18 1 0.000001582 0.000024766 -0.000026100 19 8 -0.000065346 0.000093606 -0.000070737 20 8 -0.000066619 -0.000093397 -0.000070926 21 6 0.000025604 0.000000018 0.000001721 22 1 0.000045002 -0.000000162 0.000008169 23 1 -0.000026930 -0.000000092 0.000057115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168083 RMS 0.000050721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111217 RMS 0.000021376 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= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1854D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04640 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06536 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08389 Eigenvalues --- 0.08443 0.08792 0.09264 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12697 0.15078 0.16000 Eigenvalues --- 0.16847 0.18526 0.21791 0.24089 0.24226 Eigenvalues --- 0.25538 0.25927 0.27386 0.28071 0.28683 Eigenvalues --- 0.30315 0.32825 0.32906 0.33021 0.33149 Eigenvalues --- 0.33195 0.33213 0.33377 0.33385 0.33903 Eigenvalues --- 0.34218 0.35734 0.35940 0.36215 0.37036 Eigenvalues --- 0.39094 0.39570 0.52341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57666809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34785 -0.40125 0.04051 0.01286 0.00002 Iteration 1 RMS(Cart)= 0.00072022 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92778 R2 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R5 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R9 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R10 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R11 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.69277 0.00007 0.00002 0.00001 0.00004 2.69280 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R20 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R21 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A2 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A3 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88931 0.00001 0.00009 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A13 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A14 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A15 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A16 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A17 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A18 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A24 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A25 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A26 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A27 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A28 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A29 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A30 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A31 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A32 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A33 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90631 A34 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A35 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A36 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A37 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A38 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A39 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A40 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A41 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A42 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92110 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D2 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03109 D3 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D4 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D5 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D6 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D7 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94625 D8 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D9 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D10 -1.08174 0.00002 0.00006 0.00010 0.00016 -1.08158 D11 1.04185 0.00001 0.00014 0.00000 0.00014 1.04199 D12 3.07854 0.00001 -0.00003 0.00011 0.00008 3.07862 D13 3.12039 0.00001 0.00008 -0.00002 0.00006 3.12045 D14 -1.03921 0.00000 0.00016 -0.00012 0.00004 -1.03917 D15 0.99748 0.00000 -0.00001 -0.00001 -0.00002 0.99746 D16 0.95473 0.00001 -0.00005 0.00004 -0.00001 0.95472 D17 3.07832 0.00000 0.00004 -0.00006 -0.00002 3.07829 D18 -1.16818 0.00000 -0.00013 0.00005 -0.00008 -1.16826 D19 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D20 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D21 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D22 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D23 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D24 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D25 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D26 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D27 1.06161 -0.00002 0.00017 -0.00027 -0.00010 1.06151 D28 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D29 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D30 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D31 0.94596 0.00002 0.00014 0.00015 0.00029 0.94626 D32 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D33 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D34 -3.07850 -0.00001 0.00004 -0.00012 -0.00008 -3.07858 D35 -1.04182 -0.00001 -0.00012 -0.00001 -0.00014 -1.04195 D36 1.08176 -0.00002 -0.00004 -0.00011 -0.00015 1.08161 D37 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D38 1.03924 0.00000 -0.00015 0.00011 -0.00004 1.03920 D39 -3.12037 -0.00001 -0.00007 0.00001 -0.00006 -3.12042 D40 1.16822 0.00000 0.00015 -0.00006 0.00009 1.16830 D41 -3.07828 0.00000 -0.00002 0.00005 0.00002 -3.07826 D42 -0.95470 -0.00001 0.00006 -0.00005 0.00001 -0.95469 D43 -0.99678 -0.00001 -0.00015 -0.00011 -0.00026 -0.99704 D44 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D45 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D46 0.01543 0.00000 -0.00017 0.00003 -0.00015 0.01529 D47 1.00795 0.00001 -0.00008 0.00004 -0.00004 1.00791 D48 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D51 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13730 D52 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02512 0.00001 0.00022 0.00004 0.00026 2.02538 D55 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D56 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86242 0.00002 0.00084 0.00091 0.00175 1.86416 D59 -0.22628 0.00001 0.00099 0.00079 0.00178 -0.22450 D60 -2.30772 0.00001 0.00091 0.00080 0.00171 -2.30601 D61 -1.86242 -0.00002 -0.00084 -0.00091 -0.00175 -1.86417 D62 0.22628 -0.00001 -0.00099 -0.00079 -0.00178 0.22450 D63 2.30772 -0.00001 -0.00091 -0.00080 -0.00172 2.30600 D64 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D65 -2.10978 0.00001 -0.00001 0.00002 0.00001 -2.10978 D66 2.10427 0.00001 0.00000 0.00010 0.00010 2.10437 D67 -2.10432 -0.00001 -0.00003 -0.00008 -0.00011 -2.10443 D68 2.06910 0.00000 -0.00004 -0.00006 -0.00010 2.06900 D69 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00004 D70 2.10973 -0.00001 -0.00001 0.00000 -0.00001 2.10972 D71 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D72 -2.06917 0.00000 0.00000 0.00009 0.00009 -2.06908 D73 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D75 3.14093 0.00000 -0.00019 -0.00002 -0.00022 3.14071 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37780 0.00000 -0.00170 -0.00127 -0.00296 0.37484 D78 2.43693 -0.00001 -0.00160 -0.00146 -0.00307 2.43387 D79 -1.73466 -0.00003 -0.00126 -0.00186 -0.00311 -1.73777 D80 -0.37780 0.00000 0.00170 0.00126 0.00296 -0.37484 D81 -2.43693 0.00001 0.00161 0.00146 0.00307 -2.43386 D82 1.73466 0.00003 0.00126 0.00186 0.00312 1.73778 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.132371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733003 -1.294596 -0.116075 2 6 0 0.733363 1.294514 -0.115053 3 6 0 -0.434686 0.776678 0.761243 4 6 0 -0.434900 -0.777128 0.760631 5 1 0 0.713887 -2.387828 -0.150570 6 1 0 0.714554 2.387778 -0.148683 7 6 0 2.039231 0.777500 0.557624 8 1 0 2.904072 1.169354 0.013899 9 1 0 2.104028 1.167616 1.581346 10 6 0 2.039023 -0.778479 0.556993 11 1 0 2.103752 -1.169441 1.580395 12 1 0 2.903741 -1.170120 0.012919 13 6 0 0.627944 -0.668858 -1.487425 14 1 0 0.558253 -1.276883 -2.385344 15 6 0 0.628134 0.669890 -1.486897 16 1 0 0.558614 1.278643 -2.384335 17 1 0 -0.339079 1.187167 1.774106 18 1 0 -0.339406 -1.188440 1.773171 19 8 0 -1.723045 1.143968 0.275686 20 8 0 -1.723358 -1.143683 0.274781 21 6 0 -2.343478 0.000447 -0.277030 22 1 0 -3.402663 0.000479 0.007586 23 1 0 -2.246913 0.000865 -1.372527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589111 0.000000 3 C 2.534435 1.549318 0.000000 4 C 1.549317 2.534435 1.553806 0.000000 5 H 1.093943 3.682565 3.487796 2.178154 0.000000 6 H 3.682565 1.093943 2.178156 3.487797 4.775607 7 C 2.540410 1.557270 2.482283 2.929062 3.503909 8 H 3.286561 2.178135 3.443838 3.936386 4.180610 9 H 3.289899 2.184627 2.696381 3.301781 4.192041 10 C 1.557269 2.540412 2.929073 2.482290 2.201508 11 H 2.184634 3.289922 3.301826 2.696419 2.532278 12 H 2.178127 3.286539 3.936382 3.443840 2.510976 13 C 1.511022 2.397781 2.876676 2.488999 2.179318 14 H 2.276056 3.434671 3.886392 3.336655 2.500527 15 C 2.397782 1.511021 2.489000 2.876679 3.338078 16 H 3.434673 2.276056 3.336656 3.886396 4.296141 17 H 3.298680 2.174988 1.097057 2.212413 4.194485 18 H 2.174989 3.298679 2.212412 1.097057 2.499747 19 O 3.483137 2.491843 1.424969 2.363282 4.312067 20 O 2.491837 3.483139 2.363283 1.424969 2.769293 21 C 3.341822 3.341825 2.307386 2.307386 3.881666 22 H 4.335463 4.335467 3.159014 3.159014 4.761828 23 H 3.483790 3.483793 2.905000 2.905000 3.995669 6 7 8 9 10 6 H 0.000000 7 C 2.201507 0.000000 8 H 2.510972 1.094137 0.000000 9 H 2.532279 1.097449 1.759818 0.000000 10 C 3.503909 1.555979 2.199389 2.200184 0.000000 11 H 4.192063 2.200183 2.926497 2.337057 1.097449 12 H 4.180585 2.199387 2.339474 2.926518 1.094137 13 C 3.338077 2.875050 3.288428 3.868956 2.486525 14 H 4.296140 3.882634 4.152506 4.909136 3.331431 15 C 2.179317 2.486532 2.771597 3.440946 2.875042 16 H 2.500527 3.331440 3.356284 4.257611 3.882624 17 H 2.499745 2.702594 3.690077 2.450778 3.316700 18 H 4.194484 3.316683 4.378856 3.399730 2.702607 19 O 2.769304 3.790582 4.634586 4.043736 4.234158 20 O 4.312071 4.234149 5.179894 4.658122 3.790584 21 C 3.881673 4.528642 5.384028 4.959451 4.528646 22 H 4.761837 5.524537 6.414141 5.844876 5.524543 23 H 3.995677 4.764417 5.460786 5.386776 4.764417 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.440947 2.771561 0.000000 14 H 4.257604 3.356244 1.086650 0.000000 15 C 3.868963 3.288385 1.338749 2.145231 0.000000 16 H 4.909140 4.152456 2.145231 2.555526 1.086650 17 H 3.399787 4.378865 3.875248 4.917089 3.440525 18 H 2.450825 3.690098 3.440526 4.255215 3.875250 19 O 4.658165 5.179884 3.452833 4.259803 2.976490 20 O 4.043768 4.634578 2.976483 3.507100 3.452835 21 C 4.959487 5.384013 3.277556 3.807440 3.277561 22 H 5.844916 6.414129 4.350731 4.800689 4.350737 23 H 5.386803 5.460760 2.954071 3.244594 2.954076 16 17 18 19 20 16 H 0.000000 17 H 4.255214 0.000000 18 H 4.917092 2.375608 0.000000 19 O 3.507109 2.040218 3.097910 0.000000 20 O 4.259807 3.097913 2.040220 2.287652 0.000000 21 C 3.807447 3.103720 3.103720 1.413532 1.413534 22 H 4.800698 3.730197 3.730196 2.049527 2.049528 23 H 3.244603 3.866321 3.866322 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 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 0.731374 1.294555 0.107850 2 6 0 0.731376 -1.294556 0.107865 3 6 0 -0.440416 -0.776908 -0.763532 4 6 0 -0.440415 0.776898 -0.763542 5 1 0 0.712559 2.387803 0.141990 6 1 0 0.712565 -2.387804 0.142016 7 6 0 2.034366 -0.777992 -0.570712 8 1 0 2.901518 -1.169747 -0.030610 9 1 0 2.094641 -1.168526 -1.594550 10 6 0 2.034374 0.777987 -0.570704 11 1 0 2.094688 1.168531 -1.594536 12 1 0 2.901511 1.169727 -0.030567 13 6 0 0.632216 0.669381 1.479897 14 1 0 0.566528 1.277775 2.377867 15 6 0 0.632220 -0.669368 1.479905 16 1 0 0.566535 -1.277752 2.377881 17 1 0 -0.349286 -1.187817 -1.776637 18 1 0 -0.349285 1.187791 -1.776654 19 8 0 -1.726694 -1.143826 -0.272210 20 8 0 -1.726690 1.143826 -0.272221 21 6 0 -2.344552 0.000003 0.282751 22 1 0 -3.404969 0.000003 0.002761 23 1 0 -2.243206 0.000010 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592402 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 674.9066225862 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 0.000000 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) = -500.585709603 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 -0.000002003 -0.000024273 0.000058202 2 6 -0.000001898 0.000024111 0.000058928 3 6 0.000055628 -0.000082002 0.000014308 4 6 0.000055895 0.000082173 0.000014552 5 1 -0.000002284 0.000015214 -0.000005316 6 1 -0.000002465 -0.000015187 -0.000005276 7 6 0.000011351 0.000032038 -0.000010814 8 1 -0.000009876 -0.000003202 0.000003333 9 1 -0.000002867 -0.000002773 -0.000004566 10 6 0.000011568 -0.000031622 -0.000011343 11 1 -0.000003333 0.000002458 -0.000004418 12 1 -0.000009597 0.000003250 0.000003864 13 6 -0.000001133 0.000043572 -0.000021149 14 1 -0.000001158 -0.000011014 -0.000005456 15 6 -0.000001389 -0.000043816 -0.000021291 16 1 -0.000001154 0.000011000 -0.000005464 17 1 0.000008443 -0.000006920 -0.000005113 18 1 0.000008408 0.000006754 -0.000005202 19 8 -0.000044987 -0.000011492 -0.000043601 20 8 -0.000045466 0.000012166 -0.000043313 21 6 0.000004059 -0.000000517 0.000060910 22 1 -0.000015779 -0.000000018 -0.000024621 23 1 -0.000009964 0.000000101 0.000002846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082173 RMS 0.000026832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066624 RMS 0.000011592 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06536 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07959 0.08392 Eigenvalues --- 0.08444 0.08785 0.09660 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12471 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24226 0.24779 Eigenvalues --- 0.25538 0.25809 0.27426 0.28071 0.28586 Eigenvalues --- 0.30136 0.32888 0.32906 0.33021 0.33193 Eigenvalues --- 0.33195 0.33229 0.33338 0.33379 0.33906 Eigenvalues --- 0.34485 0.35077 0.35947 0.36215 0.36340 Eigenvalues --- 0.39100 0.39361 0.51254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17598788D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12399 -0.02494 -0.18795 0.08312 0.00579 Iteration 1 RMS(Cart)= 0.00014259 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R2 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R3 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R8 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R9 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R10 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R11 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R20 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R21 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A2 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 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 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00001 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A14 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A15 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A16 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A17 1.83122 0.00000 0.00005 0.00000 0.00005 1.83128 A18 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A23 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A24 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A25 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A28 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A29 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A30 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A31 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A32 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91180 A33 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A34 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A35 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A36 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A37 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A38 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A39 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A40 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A41 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A42 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D2 1.03109 0.00000 0.00007 0.00003 0.00010 1.03118 D3 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D4 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D5 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D6 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D7 -0.94625 0.00000 -0.00004 -0.00001 -0.00005 -0.94630 D8 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D9 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D10 -1.08158 0.00001 0.00005 0.00004 0.00009 -1.08150 D11 1.04199 0.00000 0.00003 0.00001 0.00005 1.04204 D12 3.07862 0.00000 0.00000 0.00006 0.00006 3.07868 D13 3.12045 0.00000 0.00003 -0.00002 0.00000 3.12045 D14 -1.03917 0.00000 0.00001 -0.00005 -0.00004 -1.03920 D15 0.99746 0.00000 -0.00002 0.00000 -0.00003 0.99744 D16 0.95472 0.00001 0.00005 -0.00001 0.00004 0.95476 D17 3.07829 0.00000 0.00004 -0.00004 0.00000 3.07829 D18 -1.16826 0.00000 0.00000 0.00001 0.00001 -1.16826 D19 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D20 0.99705 -0.00001 0.00002 -0.00001 0.00000 0.99705 D21 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D22 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D23 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13451 D24 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D25 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D26 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D27 1.06151 0.00000 -0.00008 -0.00001 -0.00010 1.06141 D28 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D29 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D30 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D31 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D32 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D33 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D34 -3.07858 0.00000 0.00000 -0.00007 -0.00008 -3.07866 D35 -1.04195 0.00000 -0.00004 -0.00003 -0.00007 -1.04202 D36 1.08161 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D37 -0.99743 0.00000 0.00002 -0.00001 0.00001 -0.99742 D38 1.03920 0.00000 -0.00002 0.00004 0.00002 1.03921 D39 -3.12042 0.00000 -0.00003 0.00001 -0.00002 -3.12044 D40 1.16830 0.00000 -0.00001 -0.00002 -0.00003 1.16827 D41 -3.07826 0.00000 -0.00004 0.00003 -0.00002 -3.07827 D42 -0.95469 -0.00001 -0.00006 0.00000 -0.00005 -0.95474 D43 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D44 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D45 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12539 D46 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D47 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D48 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D51 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D52 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02538 0.00000 0.00000 0.00010 0.00010 2.02547 D55 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D56 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86416 0.00001 0.00030 0.00015 0.00044 1.86461 D59 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D60 -2.30601 0.00001 0.00028 0.00010 0.00039 -2.30562 D61 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D62 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D63 2.30600 -0.00001 -0.00028 -0.00010 -0.00039 2.30562 D64 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D65 -2.10978 0.00000 0.00004 0.00001 0.00005 -2.10972 D66 2.10437 0.00000 0.00005 -0.00002 0.00003 2.10439 D67 -2.10443 0.00000 -0.00004 0.00004 0.00000 -2.10442 D68 2.06900 0.00000 0.00000 0.00005 0.00005 2.06905 D69 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D70 2.10972 0.00000 -0.00003 0.00001 -0.00002 2.10970 D71 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 D72 -2.06908 0.00000 0.00001 -0.00002 -0.00001 -2.06908 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D75 3.14071 0.00000 -0.00008 0.00006 -0.00002 3.14069 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00068 -0.37415 D81 -2.43386 -0.00001 0.00034 0.00008 0.00042 -2.43345 D82 1.73778 0.00000 0.00029 0.00028 0.00056 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.945859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,13) 1.511 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R8 R(2,15) 1.511 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5538 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(3,19) 1.425 -DE/DX = 0.0001 ! ! R12 R(4,18) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,20) 1.425 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,10) 1.556 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.7826 -DE/DX = 0.0 ! ! A2 A(4,1,10) 106.077 -DE/DX = 0.0 ! ! A3 A(4,1,13) 108.8344 -DE/DX = 0.0 ! ! A4 A(5,1,10) 111.0691 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.5825 -DE/DX = 0.0 ! ! A6 A(10,1,13) 108.2595 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.7827 -DE/DX = 0.0 ! ! A8 A(3,2,7) 106.0764 -DE/DX = 0.0 ! ! A9 A(3,2,15) 108.8345 -DE/DX = 0.0 ! ! A10 A(6,2,7) 111.069 -DE/DX = 0.0 ! ! A11 A(6,2,15) 112.5825 -DE/DX = 0.0 ! ! A12 A(7,2,15) 108.2599 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.5188 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3555 -DE/DX = 0.0 ! ! A15 A(2,3,19) 113.7506 -DE/DX = 0.0 ! ! A16 A(4,3,17) 111.9965 -DE/DX = 0.0 ! ! A17 A(4,3,19) 104.9215 -DE/DX = 0.0 ! ! A18 A(17,3,19) 107.2744 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5188 -DE/DX = 0.0 ! ! A20 A(1,4,18) 109.3557 -DE/DX = 0.0 ! ! A21 A(1,4,20) 113.7503 -DE/DX = 0.0 ! ! A22 A(3,4,18) 111.9964 -DE/DX = 0.0 ! ! A23 A(3,4,20) 104.9215 -DE/DX = 0.0 ! ! A24 A(18,4,20) 107.2745 -DE/DX = 0.0 ! ! A25 A(2,7,8) 109.2242 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.5381 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.3728 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.9801 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.8462 -DE/DX = 0.0 ! ! A31 A(1,10,7) 109.3727 -DE/DX = 0.0 ! ! A32 A(1,10,11) 109.5387 -DE/DX = 0.0 ! ! A33 A(1,10,12) 109.2236 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.8329 -DE/DX = 0.0 ! ! A37 A(1,13,14) 121.5123 -DE/DX = 0.0 ! ! A38 A(1,13,15) 114.4405 -DE/DX = 0.0 ! ! A39 A(14,13,15) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,15,16) 121.5123 -DE/DX = 0.0 ! ! A42 A(13,15,16) 124.0472 -DE/DX = 0.0 ! ! A43 A(3,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(4,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -177.8494 -DE/DX = 0.0 ! ! D2 D(5,1,4,18) 59.0769 -DE/DX = 0.0 ! ! D3 D(5,1,4,20) -60.8195 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 62.068 -DE/DX = 0.0 ! ! D5 D(10,1,4,18) -61.0058 -DE/DX = 0.0 ! ! D6 D(10,1,4,20) 179.0978 -DE/DX = 0.0 ! ! D7 D(13,1,4,3) -54.2164 -DE/DX = 0.0 ! ! D8 D(13,1,4,18) -177.2901 -DE/DX = 0.0 ! ! D9 D(13,1,4,20) 62.8135 -DE/DX = 0.0 ! ! D10 D(4,1,10,7) -61.9701 -DE/DX = 0.0 ! ! D11 D(4,1,10,11) 59.7016 -DE/DX = 0.0 ! ! D12 D(4,1,10,12) 176.3919 -DE/DX = 0.0 ! ! D13 D(5,1,10,7) 178.7885 -DE/DX = 0.0 ! ! D14 D(5,1,10,11) -59.5398 -DE/DX = 0.0 ! ! D15 D(5,1,10,12) 57.1505 -DE/DX = 0.0 ! ! D16 D(13,1,10,7) 54.7015 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) 176.3732 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) -66.9365 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -122.8247 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) 57.1267 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -0.8761 -DE/DX = 0.0 ! ! D22 D(5,1,13,15) 179.0753 -DE/DX = 0.0 ! ! D23 D(10,1,13,14) 122.2997 -DE/DX = 0.0 ! ! D24 D(10,1,13,15) -57.749 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 177.8497 -DE/DX = 0.0 ! ! D26 D(6,2,3,17) -59.0766 -DE/DX = 0.0 ! ! D27 D(6,2,3,19) 60.8198 -DE/DX = 0.0 ! ! D28 D(7,2,3,4) -62.068 -DE/DX = 0.0 ! ! D29 D(7,2,3,17) 61.0057 -DE/DX = 0.0 ! ! D30 D(7,2,3,19) -179.098 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) 54.2166 -DE/DX = 0.0 ! ! D32 D(15,2,3,17) 177.2903 -DE/DX = 0.0 ! ! D33 D(15,2,3,19) -62.8134 -DE/DX = 0.0 ! ! D34 D(3,2,7,8) -176.3896 -DE/DX = 0.0 ! ! D35 D(3,2,7,9) -59.6995 -DE/DX = 0.0 ! ! D36 D(3,2,7,10) 61.9718 -DE/DX = 0.0 ! ! D37 D(6,2,7,8) -57.1485 -DE/DX = 0.0 ! ! D38 D(6,2,7,9) 59.5416 -DE/DX = 0.0 ! ! D39 D(6,2,7,10) -178.7871 -DE/DX = 0.0 ! ! D40 D(15,2,7,8) 66.9388 -DE/DX = 0.0 ! ! D41 D(15,2,7,9) -176.3711 -DE/DX = 0.0 ! ! D42 D(15,2,7,10) -54.6998 -DE/DX = 0.0 ! ! D43 D(3,2,15,13) -57.1264 -DE/DX = 0.0 ! ! D44 D(3,2,15,16) 122.8247 -DE/DX = 0.0 ! ! D45 D(6,2,15,13) -179.0751 -DE/DX = 0.0 ! ! D46 D(6,2,15,16) 0.876 -DE/DX = 0.0 ! ! D47 D(7,2,15,13) 57.7489 -DE/DX = 0.0 ! ! D48 D(7,2,15,16) -122.3001 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0002 -DE/DX = 0.0 ! ! D50 D(2,3,4,18) 121.4961 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -122.4584 -DE/DX = 0.0 ! ! D52 D(17,3,4,1) -121.4962 -DE/DX = 0.0 ! ! D53 D(17,3,4,18) 0.0 -DE/DX = 0.0 ! ! D54 D(17,3,4,20) 116.0455 -DE/DX = 0.0 ! ! D55 D(19,3,4,1) 122.4584 -DE/DX = 0.0 ! ! D56 D(19,3,4,18) -116.0453 -DE/DX = 0.0 ! ! D57 D(19,3,4,20) 0.0002 -DE/DX = 0.0 ! ! D58 D(2,3,19,21) 106.8086 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -12.863 -DE/DX = 0.0 ! ! D60 D(17,3,19,21) -132.1246 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -106.8089 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) 12.8626 -DE/DX = 0.0 ! ! D63 D(18,4,20,21) 132.1243 -DE/DX = 0.0 ! ! D64 D(2,7,10,1) -0.0012 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) -120.8812 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) 120.5714 -DE/DX = 0.0 ! ! D67 D(8,7,10,1) -120.5747 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) 118.5452 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) -0.0021 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 120.878 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -0.002 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -118.5493 -DE/DX = 0.0 ! ! D73 D(1,13,15,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,13,15,16) -179.9499 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) 179.9497 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) 21.4767 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) -99.5671 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -21.4765 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -139.4501 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) 99.5673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733003 -1.294596 -0.116075 2 6 0 0.733363 1.294514 -0.115053 3 6 0 -0.434686 0.776678 0.761243 4 6 0 -0.434900 -0.777128 0.760631 5 1 0 0.713887 -2.387828 -0.150570 6 1 0 0.714554 2.387778 -0.148683 7 6 0 2.039231 0.777500 0.557624 8 1 0 2.904072 1.169354 0.013899 9 1 0 2.104028 1.167616 1.581346 10 6 0 2.039023 -0.778479 0.556993 11 1 0 2.103752 -1.169441 1.580395 12 1 0 2.903741 -1.170120 0.012919 13 6 0 0.627944 -0.668858 -1.487425 14 1 0 0.558253 -1.276883 -2.385344 15 6 0 0.628134 0.669890 -1.486897 16 1 0 0.558614 1.278643 -2.384335 17 1 0 -0.339079 1.187167 1.774106 18 1 0 -0.339406 -1.188440 1.773171 19 8 0 -1.723045 1.143968 0.275686 20 8 0 -1.723358 -1.143683 0.274781 21 6 0 -2.343478 0.000447 -0.277030 22 1 0 -3.402663 0.000479 0.007586 23 1 0 -2.246913 0.000865 -1.372527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589111 0.000000 3 C 2.534435 1.549318 0.000000 4 C 1.549317 2.534435 1.553806 0.000000 5 H 1.093943 3.682565 3.487796 2.178154 0.000000 6 H 3.682565 1.093943 2.178156 3.487797 4.775607 7 C 2.540410 1.557270 2.482283 2.929062 3.503909 8 H 3.286561 2.178135 3.443838 3.936386 4.180610 9 H 3.289899 2.184627 2.696381 3.301781 4.192041 10 C 1.557269 2.540412 2.929073 2.482290 2.201508 11 H 2.184634 3.289922 3.301826 2.696419 2.532278 12 H 2.178127 3.286539 3.936382 3.443840 2.510976 13 C 1.511022 2.397781 2.876676 2.488999 2.179318 14 H 2.276056 3.434671 3.886392 3.336655 2.500527 15 C 2.397782 1.511021 2.489000 2.876679 3.338078 16 H 3.434673 2.276056 3.336656 3.886396 4.296141 17 H 3.298680 2.174988 1.097057 2.212413 4.194485 18 H 2.174989 3.298679 2.212412 1.097057 2.499747 19 O 3.483137 2.491843 1.424969 2.363282 4.312067 20 O 2.491837 3.483139 2.363283 1.424969 2.769293 21 C 3.341822 3.341825 2.307386 2.307386 3.881666 22 H 4.335463 4.335467 3.159014 3.159014 4.761828 23 H 3.483790 3.483793 2.905000 2.905000 3.995669 6 7 8 9 10 6 H 0.000000 7 C 2.201507 0.000000 8 H 2.510972 1.094137 0.000000 9 H 2.532279 1.097449 1.759818 0.000000 10 C 3.503909 1.555979 2.199389 2.200184 0.000000 11 H 4.192063 2.200183 2.926497 2.337057 1.097449 12 H 4.180585 2.199387 2.339474 2.926518 1.094137 13 C 3.338077 2.875050 3.288428 3.868956 2.486525 14 H 4.296140 3.882634 4.152506 4.909136 3.331431 15 C 2.179317 2.486532 2.771597 3.440946 2.875042 16 H 2.500527 3.331440 3.356284 4.257611 3.882624 17 H 2.499745 2.702594 3.690077 2.450778 3.316700 18 H 4.194484 3.316683 4.378856 3.399730 2.702607 19 O 2.769304 3.790582 4.634586 4.043736 4.234158 20 O 4.312071 4.234149 5.179894 4.658122 3.790584 21 C 3.881673 4.528642 5.384028 4.959451 4.528646 22 H 4.761837 5.524537 6.414141 5.844876 5.524543 23 H 3.995677 4.764417 5.460786 5.386776 4.764417 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.440947 2.771561 0.000000 14 H 4.257604 3.356244 1.086650 0.000000 15 C 3.868963 3.288385 1.338749 2.145231 0.000000 16 H 4.909140 4.152456 2.145231 2.555526 1.086650 17 H 3.399787 4.378865 3.875248 4.917089 3.440525 18 H 2.450825 3.690098 3.440526 4.255215 3.875250 19 O 4.658165 5.179884 3.452833 4.259803 2.976490 20 O 4.043768 4.634578 2.976483 3.507100 3.452835 21 C 4.959487 5.384013 3.277556 3.807440 3.277561 22 H 5.844916 6.414129 4.350731 4.800689 4.350737 23 H 5.386803 5.460760 2.954071 3.244594 2.954076 16 17 18 19 20 16 H 0.000000 17 H 4.255214 0.000000 18 H 4.917092 2.375608 0.000000 19 O 3.507109 2.040218 3.097910 0.000000 20 O 4.259807 3.097913 2.040220 2.287652 0.000000 21 C 3.807447 3.103720 3.103720 1.413532 1.413534 22 H 4.800698 3.730197 3.730196 2.049527 2.049528 23 H 3.244603 3.866321 3.866322 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 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 0.731374 1.294555 0.107850 2 6 0 0.731376 -1.294556 0.107865 3 6 0 -0.440416 -0.776908 -0.763532 4 6 0 -0.440415 0.776898 -0.763542 5 1 0 0.712559 2.387803 0.141990 6 1 0 0.712565 -2.387804 0.142016 7 6 0 2.034366 -0.777992 -0.570712 8 1 0 2.901518 -1.169747 -0.030610 9 1 0 2.094641 -1.168526 -1.594550 10 6 0 2.034374 0.777987 -0.570704 11 1 0 2.094688 1.168531 -1.594536 12 1 0 2.901511 1.169727 -0.030567 13 6 0 0.632216 0.669381 1.479897 14 1 0 0.566528 1.277775 2.377867 15 6 0 0.632220 -0.669368 1.479905 16 1 0 0.566535 -1.277752 2.377881 17 1 0 -0.349286 -1.187817 -1.776637 18 1 0 -0.349285 1.187791 -1.776654 19 8 0 -1.726694 -1.143826 -0.272210 20 8 0 -1.726690 1.143826 -0.272221 21 6 0 -2.344552 0.000003 0.282751 22 1 0 -3.404969 0.000003 0.002761 23 1 0 -2.243206 0.000010 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592402 ********************************************************************** 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 -0.49917 -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 0.23840 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 0.70833 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 -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 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 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.008009 -0.048106 0.343219 0.369219 0.000148 2 C 0.008009 5.082384 0.343219 -0.048107 0.000148 0.369219 3 C -0.048106 0.343219 4.892629 0.331144 0.005480 -0.037270 4 C 0.343219 -0.048107 0.331144 4.892629 -0.037270 0.005480 5 H 0.369219 0.000148 0.005480 -0.037270 0.606830 0.000001 6 H 0.000148 0.369219 -0.037270 0.005480 0.000001 0.606830 7 C -0.043913 0.327552 -0.033795 -0.016249 0.005288 -0.036562 8 H 0.001518 -0.025571 0.003783 0.000220 -0.000133 -0.002562 9 H 0.001133 -0.036319 -0.005206 0.001435 -0.000157 -0.001858 10 C 0.327552 -0.043914 -0.016249 -0.033794 -0.036562 0.005288 11 H -0.036318 0.001133 0.001435 -0.005205 -0.001859 -0.000157 12 H -0.025572 0.001518 0.000220 0.003783 -0.002562 -0.000133 13 C 0.360505 -0.045469 -0.028431 -0.026687 -0.036686 0.006232 14 H -0.042708 0.005446 0.000063 0.002309 -0.005661 -0.000137 15 C -0.045470 0.360506 -0.026687 -0.028431 0.006232 -0.036686 16 H 0.005446 -0.042708 0.002309 0.000063 -0.000137 -0.005661 17 H 0.002838 -0.064674 0.365725 -0.034798 -0.000193 -0.003932 18 H -0.064674 0.002838 -0.034798 0.365725 -0.003932 -0.000193 19 O 0.000024 -0.049861 0.246286 -0.036360 -0.000065 0.000432 20 O -0.049862 0.000024 -0.036360 0.246286 0.000432 -0.000065 21 C 0.000408 0.000408 -0.059602 -0.059601 -0.000365 -0.000365 22 H -0.000444 -0.000444 0.003252 0.003252 -0.000004 -0.000004 23 H 0.002649 0.002649 0.001235 0.001235 0.000090 0.000090 7 8 9 10 11 12 1 C -0.043913 0.001518 0.001133 0.327552 -0.036318 -0.025572 2 C 0.327552 -0.025571 -0.036319 -0.043914 0.001133 0.001518 3 C -0.033795 0.003783 -0.005206 -0.016249 0.001435 0.000220 4 C -0.016249 0.000220 0.001435 -0.033794 -0.005205 0.003783 5 H 0.005288 -0.000133 -0.000157 -0.036562 -0.001859 -0.002562 6 H -0.036562 -0.002562 -0.001858 0.005288 -0.000157 -0.000133 7 C 5.111681 0.367223 0.360620 0.351543 -0.032473 -0.030269 8 H 0.367223 0.583397 -0.036783 -0.030269 0.004279 -0.009863 9 H 0.360620 -0.036783 0.605968 -0.032473 -0.008683 0.004279 10 C 0.351543 -0.030269 -0.032473 5.111679 0.360620 0.367223 11 H -0.032473 0.004279 -0.008683 0.360620 0.605967 -0.036783 12 H -0.030269 -0.009863 0.004279 0.367223 -0.036783 0.583398 13 C -0.030771 0.002201 0.000968 -0.029883 0.005205 -0.004543 14 H -0.000116 -0.000009 0.000018 0.003026 -0.000170 0.000506 15 C -0.029883 -0.004543 0.005205 -0.030770 0.000968 0.002201 16 H 0.003026 0.000506 -0.000170 -0.000116 0.000018 -0.000009 17 H 0.000160 -0.000230 0.006535 0.000491 -0.000441 0.000020 18 H 0.000491 0.000020 -0.000441 0.000160 0.006535 -0.000230 19 O 0.002811 -0.000061 0.000069 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 21 C -0.000047 0.000002 -0.000008 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 0.000001 -0.000003 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.360505 -0.042708 -0.045470 0.005446 0.002838 -0.064674 2 C -0.045469 0.005446 0.360506 -0.042708 -0.064674 0.002838 3 C -0.028431 0.000063 -0.026687 0.002309 0.365725 -0.034798 4 C -0.026687 0.002309 -0.028431 0.000063 -0.034798 0.365725 5 H -0.036686 -0.005661 0.006232 -0.000137 -0.000193 -0.003932 6 H 0.006232 -0.000137 -0.036686 -0.005661 -0.003932 -0.000193 7 C -0.030771 -0.000116 -0.029883 0.003026 0.000160 0.000491 8 H 0.002201 -0.000009 -0.004543 0.000506 -0.000230 0.000020 9 H 0.000968 0.000018 0.005205 -0.000170 0.006535 -0.000441 10 C -0.029883 0.003026 -0.030770 -0.000116 0.000491 0.000160 11 H 0.005205 -0.000170 0.000968 0.000018 -0.000441 0.006535 12 H -0.004543 0.000506 0.002201 -0.000009 0.000020 -0.000230 13 C 4.941698 0.367828 0.664726 -0.047095 0.000872 0.005960 14 H 0.367828 0.592201 -0.047095 -0.006758 0.000019 -0.000173 15 C 0.664726 -0.047095 4.941695 0.367828 0.005960 0.000872 16 H -0.047095 -0.006758 0.367828 0.592201 -0.000173 0.000019 17 H 0.000872 0.000019 0.005960 -0.000173 0.627300 -0.005568 18 H 0.005960 -0.000173 0.000872 0.000019 -0.005568 0.627301 19 O -0.000935 -0.000027 0.005344 0.000132 -0.041649 0.002296 20 O 0.005344 0.000132 -0.000935 -0.000027 0.002296 -0.041649 21 C 0.001171 -0.000082 0.001171 -0.000082 0.006309 0.006308 22 H 0.000368 -0.000003 0.000368 -0.000003 0.000260 0.000260 23 H 0.001422 0.000313 0.001422 0.000313 -0.000527 -0.000527 19 20 21 22 23 1 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 2 C -0.049861 0.000024 0.000408 -0.000444 0.002649 3 C 0.246286 -0.036360 -0.059602 0.003252 0.001235 4 C -0.036360 0.246286 -0.059601 0.003252 0.001235 5 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 6 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 7 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 8 H -0.000061 0.000001 0.000002 0.000000 0.000001 9 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 10 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 11 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 12 H 0.000001 -0.000061 0.000002 0.000000 0.000001 13 C -0.000935 0.005344 0.001171 0.000368 0.001422 14 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 15 C 0.005344 -0.000935 0.001171 0.000368 0.001422 16 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 17 H -0.041649 0.002296 0.006309 0.000260 -0.000527 18 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049626 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673621 Mulliken charges: 1 1 C -0.147983 2 C -0.147984 3 C 0.129724 4 C 0.129724 5 H 0.131865 6 H 0.131865 7 C -0.276459 8 H 0.146875 9 H 0.135870 10 C -0.276458 11 H 0.135870 12 H 0.146875 13 C -0.113998 14 H 0.131078 15 C -0.113996 16 H 0.131078 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C -0.016119 3 C 0.263126 4 C 0.263126 7 C 0.006285 10 C 0.006287 13 C 0.017079 15 C 0.017081 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7035 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= -0.0004 XXXZ= -5.4137 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066225862D+02 E-N=-2.515053775293D+03 KE= 4.960199772871D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|WQT14|21-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.7330030423,-1.2945961184,-0.116 0746813|C,0.7333628975,1.2945143796,-0.1150528073|C,-0.4346862763,0.77 66778392,0.7612429203|C,-0.4348998907,-0.7771281483,0.7606309746|H,0.7 138872534,-2.3878279718,-0.1505700495|H,0.7145540815,2.3877784514,-0.1 486832743|C,2.0392309355,0.7775002256,0.5576238517|H,2.9040718986,1.16 93536132,0.0138993859|H,2.104028289,1.1676158185,1.5813455966|C,2.0390 232164,-0.7784786396,0.5569929779|H,2.103751618,-1.1694414403,1.580395 2294|H,2.9037406987,-1.1701198918,0.0129191157|C,0.6279439945,-0.66885 82972,-1.4874254591|H,0.5582528749,-1.2768827707,-2.3853436576|C,0.628 1336796,0.6698903404,-1.4868969391|H,0.5586136674,1.2786434738,-2.3843 345548|H,-0.3390789132,1.1871674862,1.7741055097|H,-0.3394060021,-1.18 84400905,1.7731707362|O,-1.7230452142,1.1439681316,0.2756862607|O,-1.7 233576931,-1.1436833254,0.2747811598|C,-2.343477636,0.0004465116,-0.27 70300298|H,-3.4026627977,0.0004790692,0.0075855441|H,-2.246912724,0.00 08653537,-1.3725268096||Version=EM64W-G09RevD.01|State=1-A|HF=-500.585 7096|RMSD=4.128e-009|RMSF=2.683e-005|Dipole=0.6590041,-0.0000742,-0.03 75451|Quadrupole=-0.6954656,-1.3340945,2.0295601,-0.000658,1.4607393,- 0.0015292|PG=C01 [X(C9H12O2)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 13 minutes 8.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 15:25:50 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7330030423,-1.2945961184,-0.1160746813 C,0,0.7333628975,1.2945143796,-0.1150528073 C,0,-0.4346862763,0.7766778392,0.7612429203 C,0,-0.4348998907,-0.7771281483,0.7606309746 H,0,0.7138872534,-2.3878279718,-0.1505700495 H,0,0.7145540815,2.3877784514,-0.1486832743 C,0,2.0392309355,0.7775002256,0.5576238517 H,0,2.9040718986,1.1693536132,0.0138993859 H,0,2.104028289,1.1676158185,1.5813455966 C,0,2.0390232164,-0.7784786396,0.5569929779 H,0,2.103751618,-1.1694414403,1.5803952294 H,0,2.9037406987,-1.1701198918,0.0129191157 C,0,0.6279439945,-0.6688582972,-1.4874254591 H,0,0.5582528749,-1.2768827707,-2.3853436576 C,0,0.6281336796,0.6698903404,-1.4868969391 H,0,0.5586136674,1.2786434738,-2.3843345548 H,0,-0.3390789132,1.1871674862,1.7741055097 H,0,-0.3394060021,-1.1884400905,1.7731707362 O,0,-1.7230452142,1.1439681316,0.2756862607 O,0,-1.7233576931,-1.1436833254,0.2747811598 C,0,-2.343477636,0.0004465116,-0.2770300298 H,0,-3.4026627977,0.0004790692,0.0075855441 H,0,-2.246912724,0.0008653537,-1.3725268096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5493 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.511 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5538 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.425 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.425 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.556 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3387 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.7826 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 106.077 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 108.8344 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 111.0691 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 108.2595 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 109.7827 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 106.0764 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 111.069 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 108.2599 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.5188 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.3555 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 113.7506 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 111.9965 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 104.9215 calculate D2E/DX2 analytically ! ! A18 A(17,3,19) 107.2744 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 109.3557 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 113.7503 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 104.9215 calculate D2E/DX2 analytically ! ! A24 A(18,4,20) 107.2745 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 109.2242 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.5381 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 109.3728 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 106.8328 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.9801 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.8462 calculate D2E/DX2 analytically ! ! A31 A(1,10,7) 109.3727 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 109.5387 calculate D2E/DX2 analytically ! ! A33 A(1,10,12) 109.2236 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.8462 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 110.98 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 106.8329 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 121.5123 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 114.4405 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 124.0472 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 114.4404 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 121.5123 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 124.0472 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.035 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0782 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -177.8494 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,18) 59.0769 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,20) -60.8195 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 62.068 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,18) -61.0058 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,20) 179.0978 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,3) -54.2164 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,18) -177.2901 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,20) 62.8135 calculate D2E/DX2 analytically ! ! D10 D(4,1,10,7) -61.9701 calculate D2E/DX2 analytically ! ! D11 D(4,1,10,11) 59.7016 calculate D2E/DX2 analytically ! ! D12 D(4,1,10,12) 176.3919 calculate D2E/DX2 analytically ! ! D13 D(5,1,10,7) 178.7885 calculate D2E/DX2 analytically ! ! D14 D(5,1,10,11) -59.5398 calculate D2E/DX2 analytically ! ! D15 D(5,1,10,12) 57.1505 calculate D2E/DX2 analytically ! ! D16 D(13,1,10,7) 54.7015 calculate D2E/DX2 analytically ! ! D17 D(13,1,10,11) 176.3732 calculate D2E/DX2 analytically ! ! D18 D(13,1,10,12) -66.9365 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -122.8247 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) 57.1267 calculate D2E/DX2 analytically ! ! D21 D(5,1,13,14) -0.8761 calculate D2E/DX2 analytically ! ! D22 D(5,1,13,15) 179.0753 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,14) 122.2997 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,15) -57.749 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 177.8497 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,17) -59.0766 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,19) 60.8198 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,4) -62.068 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,17) 61.0057 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,19) -179.098 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) 54.2166 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,17) 177.2903 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,19) -62.8134 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,8) -176.3896 calculate D2E/DX2 analytically ! ! D35 D(3,2,7,9) -59.6995 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,10) 61.9718 calculate D2E/DX2 analytically ! ! D37 D(6,2,7,8) -57.1485 calculate D2E/DX2 analytically ! ! D38 D(6,2,7,9) 59.5416 calculate D2E/DX2 analytically ! ! D39 D(6,2,7,10) -178.7871 calculate D2E/DX2 analytically ! ! D40 D(15,2,7,8) 66.9388 calculate D2E/DX2 analytically ! ! D41 D(15,2,7,9) -176.3711 calculate D2E/DX2 analytically ! ! D42 D(15,2,7,10) -54.6998 calculate D2E/DX2 analytically ! ! D43 D(3,2,15,13) -57.1264 calculate D2E/DX2 analytically ! ! D44 D(3,2,15,16) 122.8247 calculate D2E/DX2 analytically ! ! D45 D(6,2,15,13) -179.0751 calculate D2E/DX2 analytically ! ! D46 D(6,2,15,16) 0.876 calculate D2E/DX2 analytically ! ! D47 D(7,2,15,13) 57.7489 calculate D2E/DX2 analytically ! ! D48 D(7,2,15,16) -122.3001 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) -0.0002 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,18) 121.4961 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -122.4584 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,1) -121.4962 calculate D2E/DX2 analytically ! ! D53 D(17,3,4,18) 0.0 calculate D2E/DX2 analytically ! ! D54 D(17,3,4,20) 116.0455 calculate D2E/DX2 analytically ! ! D55 D(19,3,4,1) 122.4584 calculate D2E/DX2 analytically ! ! D56 D(19,3,4,18) -116.0453 calculate D2E/DX2 analytically ! ! D57 D(19,3,4,20) 0.0002 calculate D2E/DX2 analytically ! ! D58 D(2,3,19,21) 106.8086 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -12.863 calculate D2E/DX2 analytically ! ! D60 D(17,3,19,21) -132.1246 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -106.8089 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 12.8626 calculate D2E/DX2 analytically ! ! D63 D(18,4,20,21) 132.1243 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,1) -0.0012 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) -120.8812 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) 120.5714 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,1) -120.5747 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) 118.5452 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) -0.0021 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 120.878 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) -0.002 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -118.5493 calculate D2E/DX2 analytically ! ! D73 D(1,13,15,2) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(1,13,15,16) -179.9499 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) 179.9497 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 21.4767 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) 139.4502 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) -99.5671 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -21.4765 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -139.4501 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 99.5673 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 0.733003 -1.294596 -0.116075 2 6 0 0.733363 1.294514 -0.115053 3 6 0 -0.434686 0.776678 0.761243 4 6 0 -0.434900 -0.777128 0.760631 5 1 0 0.713887 -2.387828 -0.150570 6 1 0 0.714554 2.387778 -0.148683 7 6 0 2.039231 0.777500 0.557624 8 1 0 2.904072 1.169354 0.013899 9 1 0 2.104028 1.167616 1.581346 10 6 0 2.039023 -0.778479 0.556993 11 1 0 2.103752 -1.169441 1.580395 12 1 0 2.903741 -1.170120 0.012919 13 6 0 0.627944 -0.668858 -1.487425 14 1 0 0.558253 -1.276883 -2.385344 15 6 0 0.628134 0.669890 -1.486897 16 1 0 0.558614 1.278643 -2.384335 17 1 0 -0.339079 1.187167 1.774106 18 1 0 -0.339406 -1.188440 1.773171 19 8 0 -1.723045 1.143968 0.275686 20 8 0 -1.723358 -1.143683 0.274781 21 6 0 -2.343478 0.000447 -0.277030 22 1 0 -3.402663 0.000479 0.007586 23 1 0 -2.246913 0.000865 -1.372527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589111 0.000000 3 C 2.534435 1.549318 0.000000 4 C 1.549317 2.534435 1.553806 0.000000 5 H 1.093943 3.682565 3.487796 2.178154 0.000000 6 H 3.682565 1.093943 2.178156 3.487797 4.775607 7 C 2.540410 1.557270 2.482283 2.929062 3.503909 8 H 3.286561 2.178135 3.443838 3.936386 4.180610 9 H 3.289899 2.184627 2.696381 3.301781 4.192041 10 C 1.557269 2.540412 2.929073 2.482290 2.201508 11 H 2.184634 3.289922 3.301826 2.696419 2.532278 12 H 2.178127 3.286539 3.936382 3.443840 2.510976 13 C 1.511022 2.397781 2.876676 2.488999 2.179318 14 H 2.276056 3.434671 3.886392 3.336655 2.500527 15 C 2.397782 1.511021 2.489000 2.876679 3.338078 16 H 3.434673 2.276056 3.336656 3.886396 4.296141 17 H 3.298680 2.174988 1.097057 2.212413 4.194485 18 H 2.174989 3.298679 2.212412 1.097057 2.499747 19 O 3.483137 2.491843 1.424969 2.363282 4.312067 20 O 2.491837 3.483139 2.363283 1.424969 2.769293 21 C 3.341822 3.341825 2.307386 2.307386 3.881666 22 H 4.335463 4.335467 3.159014 3.159014 4.761828 23 H 3.483790 3.483793 2.905000 2.905000 3.995669 6 7 8 9 10 6 H 0.000000 7 C 2.201507 0.000000 8 H 2.510972 1.094137 0.000000 9 H 2.532279 1.097449 1.759818 0.000000 10 C 3.503909 1.555979 2.199389 2.200184 0.000000 11 H 4.192063 2.200183 2.926497 2.337057 1.097449 12 H 4.180585 2.199387 2.339474 2.926518 1.094137 13 C 3.338077 2.875050 3.288428 3.868956 2.486525 14 H 4.296140 3.882634 4.152506 4.909136 3.331431 15 C 2.179317 2.486532 2.771597 3.440946 2.875042 16 H 2.500527 3.331440 3.356284 4.257611 3.882624 17 H 2.499745 2.702594 3.690077 2.450778 3.316700 18 H 4.194484 3.316683 4.378856 3.399730 2.702607 19 O 2.769304 3.790582 4.634586 4.043736 4.234158 20 O 4.312071 4.234149 5.179894 4.658122 3.790584 21 C 3.881673 4.528642 5.384028 4.959451 4.528646 22 H 4.761837 5.524537 6.414141 5.844876 5.524543 23 H 3.995677 4.764417 5.460786 5.386776 4.764417 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 C 3.440947 2.771561 0.000000 14 H 4.257604 3.356244 1.086650 0.000000 15 C 3.868963 3.288385 1.338749 2.145231 0.000000 16 H 4.909140 4.152456 2.145231 2.555526 1.086650 17 H 3.399787 4.378865 3.875248 4.917089 3.440525 18 H 2.450825 3.690098 3.440526 4.255215 3.875250 19 O 4.658165 5.179884 3.452833 4.259803 2.976490 20 O 4.043768 4.634578 2.976483 3.507100 3.452835 21 C 4.959487 5.384013 3.277556 3.807440 3.277561 22 H 5.844916 6.414129 4.350731 4.800689 4.350737 23 H 5.386803 5.460760 2.954071 3.244594 2.954076 16 17 18 19 20 16 H 0.000000 17 H 4.255214 0.000000 18 H 4.917092 2.375608 0.000000 19 O 3.507109 2.040218 3.097910 0.000000 20 O 4.259807 3.097913 2.040220 2.287652 0.000000 21 C 3.807447 3.103720 3.103720 1.413532 1.413534 22 H 4.800698 3.730197 3.730196 2.049527 2.049528 23 H 3.244603 3.866321 3.866322 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800130 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 0.731374 1.294555 0.107850 2 6 0 0.731376 -1.294556 0.107865 3 6 0 -0.440416 -0.776908 -0.763532 4 6 0 -0.440415 0.776898 -0.763542 5 1 0 0.712559 2.387803 0.141990 6 1 0 0.712565 -2.387804 0.142016 7 6 0 2.034366 -0.777992 -0.570712 8 1 0 2.901518 -1.169747 -0.030610 9 1 0 2.094641 -1.168526 -1.594550 10 6 0 2.034374 0.777987 -0.570704 11 1 0 2.094688 1.168531 -1.594536 12 1 0 2.901511 1.169727 -0.030567 13 6 0 0.632216 0.669381 1.479897 14 1 0 0.566528 1.277775 2.377867 15 6 0 0.632220 -0.669368 1.479905 16 1 0 0.566535 -1.277752 2.377881 17 1 0 -0.349286 -1.187817 -1.776637 18 1 0 -0.349285 1.187791 -1.776654 19 8 0 -1.726694 -1.143826 -0.272210 20 8 0 -1.726690 1.143826 -0.272221 21 6 0 -2.344552 0.000003 0.282751 22 1 0 -3.404969 0.000003 0.002761 23 1 0 -2.243206 0.000010 1.377816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622973 1.0592402 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 674.9066225862 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\EndoTS\endoproduct_optmin_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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.22D-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. 53 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= 3.28D-13 7.87D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.65D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 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 -0.49917 -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 0.23840 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 0.70833 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 -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 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 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082383 0.008009 -0.048106 0.343219 0.369219 0.000148 2 C 0.008009 5.082383 0.343219 -0.048107 0.000148 0.369219 3 C -0.048106 0.343219 4.892629 0.331144 0.005480 -0.037270 4 C 0.343219 -0.048107 0.331144 4.892629 -0.037270 0.005480 5 H 0.369219 0.000148 0.005480 -0.037270 0.606830 0.000001 6 H 0.000148 0.369219 -0.037270 0.005480 0.000001 0.606830 7 C -0.043913 0.327552 -0.033795 -0.016249 0.005288 -0.036562 8 H 0.001518 -0.025571 0.003783 0.000220 -0.000133 -0.002562 9 H 0.001133 -0.036319 -0.005206 0.001435 -0.000157 -0.001858 10 C 0.327552 -0.043914 -0.016249 -0.033794 -0.036562 0.005288 11 H -0.036318 0.001133 0.001435 -0.005205 -0.001859 -0.000157 12 H -0.025572 0.001518 0.000220 0.003783 -0.002562 -0.000133 13 C 0.360505 -0.045469 -0.028431 -0.026687 -0.036686 0.006232 14 H -0.042708 0.005446 0.000063 0.002309 -0.005661 -0.000137 15 C -0.045470 0.360506 -0.026687 -0.028431 0.006232 -0.036686 16 H 0.005446 -0.042708 0.002309 0.000063 -0.000137 -0.005661 17 H 0.002838 -0.064674 0.365725 -0.034798 -0.000193 -0.003932 18 H -0.064674 0.002838 -0.034798 0.365725 -0.003932 -0.000193 19 O 0.000024 -0.049861 0.246286 -0.036360 -0.000065 0.000432 20 O -0.049862 0.000024 -0.036360 0.246286 0.000432 -0.000065 21 C 0.000408 0.000408 -0.059602 -0.059601 -0.000365 -0.000365 22 H -0.000444 -0.000444 0.003252 0.003252 -0.000004 -0.000004 23 H 0.002649 0.002649 0.001235 0.001235 0.000090 0.000090 7 8 9 10 11 12 1 C -0.043913 0.001518 0.001133 0.327552 -0.036318 -0.025572 2 C 0.327552 -0.025571 -0.036319 -0.043914 0.001133 0.001518 3 C -0.033795 0.003783 -0.005206 -0.016249 0.001435 0.000220 4 C -0.016249 0.000220 0.001435 -0.033794 -0.005205 0.003783 5 H 0.005288 -0.000133 -0.000157 -0.036562 -0.001859 -0.002562 6 H -0.036562 -0.002562 -0.001858 0.005288 -0.000157 -0.000133 7 C 5.111682 0.367223 0.360620 0.351543 -0.032473 -0.030269 8 H 0.367223 0.583397 -0.036783 -0.030269 0.004279 -0.009863 9 H 0.360620 -0.036783 0.605968 -0.032473 -0.008683 0.004279 10 C 0.351543 -0.030269 -0.032473 5.111680 0.360620 0.367223 11 H -0.032473 0.004279 -0.008683 0.360620 0.605967 -0.036783 12 H -0.030269 -0.009863 0.004279 0.367223 -0.036783 0.583398 13 C -0.030771 0.002201 0.000968 -0.029883 0.005205 -0.004543 14 H -0.000116 -0.000009 0.000018 0.003026 -0.000170 0.000506 15 C -0.029883 -0.004543 0.005205 -0.030770 0.000968 0.002201 16 H 0.003026 0.000506 -0.000170 -0.000116 0.000018 -0.000009 17 H 0.000160 -0.000230 0.006535 0.000491 -0.000441 0.000020 18 H 0.000491 0.000020 -0.000441 0.000160 0.006535 -0.000230 19 O 0.002811 -0.000061 0.000069 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 21 C -0.000047 0.000002 -0.000008 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 0.000001 -0.000003 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.360505 -0.042708 -0.045470 0.005446 0.002838 -0.064674 2 C -0.045469 0.005446 0.360506 -0.042708 -0.064674 0.002838 3 C -0.028431 0.000063 -0.026687 0.002309 0.365725 -0.034798 4 C -0.026687 0.002309 -0.028431 0.000063 -0.034798 0.365725 5 H -0.036686 -0.005661 0.006232 -0.000137 -0.000193 -0.003932 6 H 0.006232 -0.000137 -0.036686 -0.005661 -0.003932 -0.000193 7 C -0.030771 -0.000116 -0.029883 0.003026 0.000160 0.000491 8 H 0.002201 -0.000009 -0.004543 0.000506 -0.000230 0.000020 9 H 0.000968 0.000018 0.005205 -0.000170 0.006535 -0.000441 10 C -0.029883 0.003026 -0.030770 -0.000116 0.000491 0.000160 11 H 0.005205 -0.000170 0.000968 0.000018 -0.000441 0.006535 12 H -0.004543 0.000506 0.002201 -0.000009 0.000020 -0.000230 13 C 4.941699 0.367828 0.664726 -0.047095 0.000872 0.005960 14 H 0.367828 0.592201 -0.047095 -0.006758 0.000019 -0.000173 15 C 0.664726 -0.047095 4.941695 0.367828 0.005960 0.000872 16 H -0.047095 -0.006758 0.367828 0.592201 -0.000173 0.000019 17 H 0.000872 0.000019 0.005960 -0.000173 0.627300 -0.005568 18 H 0.005960 -0.000173 0.000872 0.000019 -0.005568 0.627301 19 O -0.000935 -0.000027 0.005344 0.000132 -0.041649 0.002296 20 O 0.005344 0.000132 -0.000935 -0.000027 0.002296 -0.041649 21 C 0.001171 -0.000082 0.001171 -0.000082 0.006309 0.006308 22 H 0.000368 -0.000003 0.000368 -0.000003 0.000260 0.000260 23 H 0.001422 0.000313 0.001422 0.000313 -0.000527 -0.000527 19 20 21 22 23 1 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 2 C -0.049861 0.000024 0.000408 -0.000444 0.002649 3 C 0.246286 -0.036360 -0.059602 0.003252 0.001235 4 C -0.036360 0.246286 -0.059601 0.003252 0.001235 5 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 6 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 7 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 8 H -0.000061 0.000001 0.000002 0.000000 0.000001 9 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 10 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 11 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 12 H 0.000001 -0.000061 0.000002 0.000000 0.000001 13 C -0.000935 0.005344 0.001171 0.000368 0.001422 14 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 15 C 0.005344 -0.000935 0.001171 0.000368 0.001422 16 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 17 H -0.041649 0.002296 0.006309 0.000260 -0.000527 18 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264798 -0.034085 -0.049626 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264798 0.264797 4.639603 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627353 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673621 Mulliken charges: 1 1 C -0.147983 2 C -0.147984 3 C 0.129724 4 C 0.129724 5 H 0.131865 6 H 0.131865 7 C -0.276459 8 H 0.146875 9 H 0.135870 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 C -0.113999 14 H 0.131078 15 C -0.113996 16 H 0.131078 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C -0.016119 3 C 0.263126 4 C 0.263126 7 C 0.006285 10 C 0.006286 13 C 0.017079 15 C 0.017081 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.049086 2 C 0.049084 3 C 0.434936 4 C 0.434933 5 H -0.043183 6 H -0.043183 7 C 0.091033 8 H -0.040329 9 H -0.042335 10 C 0.091032 11 H -0.042335 12 H -0.040329 13 C -0.035101 14 H 0.011830 15 C -0.035101 16 H 0.011830 17 H -0.070862 18 H -0.070862 19 O -0.688289 20 O -0.688288 21 C 0.839487 22 H -0.079993 23 H -0.093063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005903 2 C 0.005901 3 C 0.364074 4 C 0.364071 7 C 0.008369 10 C 0.008369 13 C -0.023271 15 C -0.023270 19 O -0.688289 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= -0.0004 XXXZ= -5.4137 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066225862D+02 E-N=-2.515053772757D+03 KE= 4.960199763833D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 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 --- -5.8859 -0.0011 -0.0005 0.0007 8.7551 9.7002 Low frequencies --- 82.0103 179.8634 221.6561 Diagonal vibrational polarizability: 11.8388425 3.6652491 7.4614074 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 -- 82.0101 179.8588 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1528 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 0.03 0.07 0.03 0.00 0.02 0.00 -0.01 -0.04 3 6 0.03 0.04 -0.05 0.00 0.00 0.05 0.01 0.04 -0.02 4 6 -0.03 0.04 0.05 0.00 0.00 0.05 -0.01 0.04 0.02 5 1 0.12 0.04 -0.13 0.03 0.00 0.02 0.01 -0.01 0.08 6 1 -0.12 0.04 0.13 0.03 0.00 0.02 -0.01 -0.01 -0.08 7 6 0.00 -0.07 0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 8 1 -0.05 0.00 0.25 0.02 0.00 -0.09 -0.01 0.19 0.42 9 1 0.10 -0.22 0.17 -0.06 0.00 -0.05 0.38 -0.17 0.22 10 6 0.00 -0.07 -0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 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 6 0.06 0.12 -0.03 0.07 0.00 0.02 0.03 -0.07 0.02 14 1 0.10 0.17 -0.07 0.10 0.00 0.02 0.04 -0.09 0.04 15 6 -0.06 0.12 0.03 0.07 0.00 0.02 -0.03 -0.07 -0.02 16 1 -0.10 0.17 0.07 0.10 0.00 0.02 -0.04 -0.09 -0.04 17 1 0.18 0.10 -0.05 0.00 0.02 0.04 -0.03 0.06 -0.03 18 1 -0.18 0.10 0.05 0.00 -0.02 0.04 0.03 0.06 0.03 19 8 -0.04 -0.03 -0.28 0.02 -0.02 0.07 0.03 0.02 0.05 20 8 0.04 -0.03 0.28 0.02 0.02 0.07 -0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 -0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 -0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 -0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0775 340.8097 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9126 0.1465 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 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 4 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 5 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 6 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 7 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 8 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 9 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 10 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 11 1 -0.21 0.00 -0.04 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 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 14 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 15 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 16 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 17 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 18 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 19 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.19 -0.21 -0.04 -0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 22 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3576 482.8098 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 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 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 4 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 5 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 6 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 7 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 8 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 9 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 10 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 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 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 14 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 15 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 16 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 17 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 18 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9140 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7870 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 0.02 -0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 3 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 4 6 0.08 0.05 0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 5 1 0.06 0.30 0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 6 1 0.06 -0.30 0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 7 6 -0.12 -0.04 0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 8 1 -0.09 0.09 0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 9 1 0.04 0.03 0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 10 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 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 6 0.04 0.01 -0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 14 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 0.66 -0.03 0.05 15 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 16 1 -0.23 0.22 -0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 17 1 0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 18 1 0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 19 8 -0.01 0.01 -0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 20 8 -0.01 -0.01 -0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 21 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3306 791.6759 812.5853 Red. masses -- 7.1271 2.1583 4.8431 Frc consts -- 2.3265 0.7970 1.8841 IR Inten -- 3.8481 4.4203 6.3664 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 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 4 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 5 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 6 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 7 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 8 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 9 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 10 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 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 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 14 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 15 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 16 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 17 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 18 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 19 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7068 859.3931 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1443 9.1979 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 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 3 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 4 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 5 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 6 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 7 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 8 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 9 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 10 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 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 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 14 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 15 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 16 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 17 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.03 -0.17 0.00 18 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 19 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 20 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2206 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2329 0.0114 0.7732 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 -0.10 -0.06 -0.03 -0.02 0.11 0.13 0.02 0.00 -0.01 3 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 0.01 5 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 -0.06 0.00 0.04 6 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 0.06 0.00 -0.04 7 6 0.04 0.02 -0.12 0.01 -0.07 -0.02 -0.02 0.00 0.00 8 1 -0.09 0.10 0.15 0.00 0.00 0.06 -0.06 -0.02 0.05 9 1 0.42 0.12 -0.13 -0.06 -0.30 0.07 0.03 -0.02 0.01 10 6 -0.04 0.02 0.12 0.01 0.07 -0.02 0.02 0.00 0.00 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 6 -0.01 0.02 -0.01 0.01 -0.04 -0.15 -0.11 0.00 -0.03 14 1 0.08 0.08 -0.05 0.00 -0.04 -0.17 0.69 0.04 0.00 15 6 0.01 0.02 0.01 0.01 0.04 -0.15 0.11 0.00 0.03 16 1 -0.08 0.08 0.05 0.00 0.04 -0.17 -0.69 0.04 0.00 17 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 0.02 -0.02 18 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 0.02 0.02 19 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 20 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5436 999.6209 1003.2435 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1156 9.9722 3.6496 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 0.05 -0.05 0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 3 6 -0.11 0.05 0.00 0.22 0.13 -0.11 0.02 0.02 0.01 4 6 0.11 0.05 0.00 0.22 -0.13 -0.11 -0.02 0.02 -0.01 5 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 0.32 -0.07 -0.27 6 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 -0.32 -0.07 0.27 7 6 0.00 0.01 0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 8 1 0.14 0.01 -0.14 0.01 0.11 0.01 0.22 0.14 -0.17 9 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 -0.12 0.14 0.01 10 6 0.00 0.01 -0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 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 6 -0.02 0.02 0.06 -0.01 0.01 0.02 -0.06 0.01 0.13 14 1 0.08 -0.05 0.11 0.07 0.04 0.00 0.10 -0.17 0.26 15 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 0.06 0.01 -0.13 16 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 -0.26 17 1 -0.39 0.01 0.00 0.27 0.19 -0.13 0.13 0.05 0.01 18 1 0.39 0.01 0.00 0.27 -0.19 -0.13 -0.13 0.05 -0.01 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 0.02 -0.04 -0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 -0.02 -0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6210 1055.8821 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1438 8.9842 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 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 3 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 4 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 5 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 6 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 7 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 8 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 9 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 10 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 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 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 14 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 15 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 16 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 17 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 18 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7014 1114.8396 1140.4497 Red. masses -- 6.9743 1.7387 2.7902 Frc consts -- 5.0510 1.2732 2.1381 IR Inten -- 18.0138 0.1834 165.7545 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 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 4 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 5 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 6 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 7 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 8 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 9 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 10 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 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 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 14 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 15 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 16 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 17 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 18 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 19 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 20 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9757 1195.8862 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4662 IR Inten -- 1.5715 14.4134 112.9508 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 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 4 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 5 1 -0.07 0.01 0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 6 1 -0.07 -0.01 0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 7 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 8 1 0.06 0.09 -0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 9 1 0.07 0.13 -0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 10 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 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 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 14 1 0.02 0.49 -0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 15 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 16 1 0.02 -0.49 -0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 17 1 -0.05 0.15 -0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 18 1 -0.05 -0.15 -0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 19 8 -0.01 0.01 0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 -0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 0.05 0.00 -0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2295 1223.0186 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 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 0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 5 1 -0.21 -0.04 0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 6 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 7 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 0.04 8 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 9 1 0.30 0.40 -0.15 0.00 0.01 0.00 0.06 0.30 -0.08 10 6 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 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 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 15 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 17 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 18 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 19 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 20 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8318 1284.1747 1326.5221 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 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 4 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 5 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 6 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 7 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 8 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 9 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 10 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 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 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 14 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 15 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 16 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 17 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 18 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9293 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 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 0.01 0.04 0.01 0.10 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 4 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 5 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 6 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 7 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 8 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 9 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 10 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 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 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 15 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 16 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 17 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 18 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1699 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 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 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 4 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 5 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 6 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 7 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 8 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 9 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 10 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 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 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 14 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 15 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 16 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 17 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 18 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9338 1457.1127 1517.7674 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 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 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 4 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 5 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 6 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 8 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 9 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 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 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 15 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 17 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 18 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6865 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5879 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 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 6 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 7 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 9 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 10 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 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 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 17 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 18 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0831 3042.4286 3046.0017 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7852 1.1421 32.8132 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 4 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 8 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 9 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 10 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 18 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9043 3061.7869 3075.8318 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0146 102.5510 88.4869 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 4 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 5 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 6 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 7 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 9 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 10 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 18 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4884 3098.4034 3099.9986 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4506 68.3969 10.5901 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 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.30 -0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 6 1 0.00 -0.30 0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 7 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 8 1 -0.47 0.21 -0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 9 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 10 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 17 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 18 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2466 3185.5560 3207.7021 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5172 7.6401 26.1227 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 0.01 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 0.00 0.00 5 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 6 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 7 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 14 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 15 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 16 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 17 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378651552.736281703.80725 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 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.90 4377.37 4382.51 4396.76 4405.22 4425.43 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= -500.418692 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 0.150379D-76 -76.822813 -176.891065 Total V=0 0.147912D+16 15.170003 34.930223 Vib (Bot) 0.372548D-90 -90.428817 -208.220047 Vib (Bot) 1 0.251041D+01 0.399744 0.920444 Vib (Bot) 2 0.111677D+01 0.047963 0.110439 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885554D+00 -0.052785 -0.121542 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366437D+02 1.563999 3.601241 Vib (V=0) 1 0.305971D+01 0.485681 1.118321 Vib (V=0) 2 0.172359D+01 0.236434 0.544409 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416708 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 0.102373 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 -0.000002005 -0.000024286 0.000058240 2 6 -0.000001905 0.000024121 0.000058945 3 6 0.000055629 -0.000081981 0.000014278 4 6 0.000055897 0.000082157 0.000014528 5 1 -0.000002282 0.000015223 -0.000005321 6 1 -0.000002462 -0.000015204 -0.000005279 7 6 0.000011333 0.000032068 -0.000010823 8 1 -0.000009865 -0.000003204 0.000003331 9 1 -0.000002863 -0.000002777 -0.000004566 10 6 0.000011551 -0.000031646 -0.000011346 11 1 -0.000003329 0.000002460 -0.000004418 12 1 -0.000009584 0.000003248 0.000003859 13 6 -0.000001131 0.000043504 -0.000021142 14 1 -0.000001161 -0.000011014 -0.000005468 15 6 -0.000001386 -0.000043726 -0.000021272 16 1 -0.000001157 0.000010988 -0.000005467 17 1 0.000008447 -0.000006921 -0.000005102 18 1 0.000008412 0.000006752 -0.000005191 19 8 -0.000045003 -0.000011529 -0.000043619 20 8 -0.000045484 0.000012196 -0.000043330 21 6 0.000004101 -0.000000508 0.000060926 22 1 -0.000015781 -0.000000020 -0.000024621 23 1 -0.000009973 0.000000098 0.000002858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082157 RMS 0.000026832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066612 RMS 0.000011592 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= 64.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014851 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 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R2 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R6 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.85542 0.00003 0.00000 0.00015 0.00015 2.85556 R9 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R10 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R11 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R20 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A2 1.85139 0.00000 0.00000 0.00007 0.00007 1.85147 A3 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A4 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A8 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A14 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A15 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A16 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A17 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A18 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A24 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A25 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A26 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A27 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A28 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A31 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A32 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A33 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A34 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A37 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A38 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A39 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A40 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A41 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A42 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00025 -0.00025 1.92097 D1 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D2 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D3 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D4 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D5 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D6 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D7 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D8 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D9 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D10 -1.08158 0.00001 0.00000 0.00010 0.00010 -1.08148 D11 1.04199 0.00000 0.00000 0.00004 0.00004 1.04202 D12 3.07862 0.00000 0.00000 0.00009 0.00009 3.07871 D13 3.12045 0.00000 0.00000 -0.00001 -0.00001 3.12044 D14 -1.03917 0.00000 0.00000 -0.00008 -0.00008 -1.03924 D15 0.99746 0.00000 0.00000 -0.00002 -0.00002 0.99744 D16 0.95472 0.00001 0.00000 0.00005 0.00005 0.95477 D17 3.07829 0.00000 0.00000 -0.00001 -0.00001 3.07828 D18 -1.16826 0.00000 0.00000 0.00004 0.00004 -1.16822 D19 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D20 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D21 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D22 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D23 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D24 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D25 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D26 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D27 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D28 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D29 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D30 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D31 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D32 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D33 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D34 -3.07858 0.00000 0.00000 -0.00013 -0.00013 -3.07871 D35 -1.04195 0.00000 0.00000 -0.00007 -0.00007 -1.04203 D36 1.08161 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D37 -0.99743 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D38 1.03920 0.00000 0.00000 0.00004 0.00004 1.03924 D39 -3.12042 0.00000 0.00000 -0.00002 -0.00002 -3.12044 D40 1.16830 0.00000 0.00000 -0.00008 -0.00008 1.16822 D41 -3.07826 0.00000 0.00000 -0.00002 -0.00002 -3.07828 D42 -0.95469 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D43 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D44 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D45 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D46 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D47 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D48 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D51 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D52 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D55 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D56 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D59 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D60 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D61 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D62 0.22450 0.00000 0.00000 -0.00039 -0.00039 0.22410 D63 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D64 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D65 -2.10978 0.00000 0.00000 0.00007 0.00007 -2.10971 D66 2.10437 0.00000 0.00000 0.00004 0.00004 2.10441 D67 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D68 2.06900 0.00000 0.00000 0.00006 0.00006 2.06907 D69 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D70 2.10972 0.00000 0.00000 -0.00001 -0.00001 2.10971 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 -2.06908 0.00000 0.00000 0.00001 0.00001 -2.06907 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D75 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14070 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37484 0.00001 0.00000 0.00066 0.00066 -0.37417 D81 -2.43386 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73778 0.00000 0.00000 0.00061 0.00061 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-6.057331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,13) 1.511 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5573 -DE/DX = 0.0 ! ! R8 R(2,15) 1.511 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5538 -DE/DX = -0.0001 ! ! R10 R(3,17) 1.0971 -DE/DX = 0.0 ! ! R11 R(3,19) 1.425 -DE/DX = 0.0001 ! ! R12 R(4,18) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,20) 1.425 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,10) 1.556 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0974 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.7826 -DE/DX = 0.0 ! ! A2 A(4,1,10) 106.077 -DE/DX = 0.0 ! ! A3 A(4,1,13) 108.8344 -DE/DX = 0.0 ! ! A4 A(5,1,10) 111.0691 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.5825 -DE/DX = 0.0 ! ! A6 A(10,1,13) 108.2595 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.7827 -DE/DX = 0.0 ! ! A8 A(3,2,7) 106.0764 -DE/DX = 0.0 ! ! A9 A(3,2,15) 108.8345 -DE/DX = 0.0 ! ! A10 A(6,2,7) 111.069 -DE/DX = 0.0 ! ! A11 A(6,2,15) 112.5825 -DE/DX = 0.0 ! ! A12 A(7,2,15) 108.2599 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.5188 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.3555 -DE/DX = 0.0 ! ! A15 A(2,3,19) 113.7506 -DE/DX = 0.0 ! ! A16 A(4,3,17) 111.9965 -DE/DX = 0.0 ! ! A17 A(4,3,19) 104.9215 -DE/DX = 0.0 ! ! A18 A(17,3,19) 107.2744 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5188 -DE/DX = 0.0 ! ! A20 A(1,4,18) 109.3557 -DE/DX = 0.0 ! ! A21 A(1,4,20) 113.7503 -DE/DX = 0.0 ! ! A22 A(3,4,18) 111.9964 -DE/DX = 0.0 ! ! A23 A(3,4,20) 104.9215 -DE/DX = 0.0 ! ! A24 A(18,4,20) 107.2745 -DE/DX = 0.0 ! ! A25 A(2,7,8) 109.2242 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.5381 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.3728 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.8328 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.9801 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.8462 -DE/DX = 0.0 ! ! A31 A(1,10,7) 109.3727 -DE/DX = 0.0 ! ! A32 A(1,10,11) 109.5387 -DE/DX = 0.0 ! ! A33 A(1,10,12) 109.2236 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.8462 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.98 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.8329 -DE/DX = 0.0 ! ! A37 A(1,13,14) 121.5123 -DE/DX = 0.0 ! ! A38 A(1,13,15) 114.4405 -DE/DX = 0.0 ! ! A39 A(14,13,15) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,15,13) 114.4404 -DE/DX = 0.0 ! ! A41 A(2,15,16) 121.5123 -DE/DX = 0.0 ! ! A42 A(13,15,16) 124.0472 -DE/DX = 0.0 ! ! A43 A(3,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(4,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.035 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -177.8494 -DE/DX = 0.0 ! ! D2 D(5,1,4,18) 59.0769 -DE/DX = 0.0 ! ! D3 D(5,1,4,20) -60.8195 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 62.068 -DE/DX = 0.0 ! ! D5 D(10,1,4,18) -61.0058 -DE/DX = 0.0 ! ! D6 D(10,1,4,20) 179.0978 -DE/DX = 0.0 ! ! D7 D(13,1,4,3) -54.2164 -DE/DX = 0.0 ! ! D8 D(13,1,4,18) -177.2901 -DE/DX = 0.0 ! ! D9 D(13,1,4,20) 62.8135 -DE/DX = 0.0 ! ! D10 D(4,1,10,7) -61.9701 -DE/DX = 0.0 ! ! D11 D(4,1,10,11) 59.7016 -DE/DX = 0.0 ! ! D12 D(4,1,10,12) 176.3919 -DE/DX = 0.0 ! ! D13 D(5,1,10,7) 178.7885 -DE/DX = 0.0 ! ! D14 D(5,1,10,11) -59.5398 -DE/DX = 0.0 ! ! D15 D(5,1,10,12) 57.1505 -DE/DX = 0.0 ! ! D16 D(13,1,10,7) 54.7015 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) 176.3732 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) -66.9365 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -122.8247 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) 57.1267 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) -0.8761 -DE/DX = 0.0 ! ! D22 D(5,1,13,15) 179.0753 -DE/DX = 0.0 ! ! D23 D(10,1,13,14) 122.2997 -DE/DX = 0.0 ! ! D24 D(10,1,13,15) -57.749 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 177.8497 -DE/DX = 0.0 ! ! D26 D(6,2,3,17) -59.0766 -DE/DX = 0.0 ! ! D27 D(6,2,3,19) 60.8198 -DE/DX = 0.0 ! ! D28 D(7,2,3,4) -62.068 -DE/DX = 0.0 ! ! D29 D(7,2,3,17) 61.0057 -DE/DX = 0.0 ! ! D30 D(7,2,3,19) -179.098 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) 54.2166 -DE/DX = 0.0 ! ! D32 D(15,2,3,17) 177.2903 -DE/DX = 0.0 ! ! D33 D(15,2,3,19) -62.8134 -DE/DX = 0.0 ! ! D34 D(3,2,7,8) -176.3896 -DE/DX = 0.0 ! ! D35 D(3,2,7,9) -59.6995 -DE/DX = 0.0 ! ! D36 D(3,2,7,10) 61.9718 -DE/DX = 0.0 ! ! D37 D(6,2,7,8) -57.1485 -DE/DX = 0.0 ! ! D38 D(6,2,7,9) 59.5416 -DE/DX = 0.0 ! ! D39 D(6,2,7,10) -178.7871 -DE/DX = 0.0 ! ! D40 D(15,2,7,8) 66.9388 -DE/DX = 0.0 ! ! D41 D(15,2,7,9) -176.3711 -DE/DX = 0.0 ! ! D42 D(15,2,7,10) -54.6998 -DE/DX = 0.0 ! ! D43 D(3,2,15,13) -57.1264 -DE/DX = 0.0 ! ! D44 D(3,2,15,16) 122.8247 -DE/DX = 0.0 ! ! D45 D(6,2,15,13) -179.0751 -DE/DX = 0.0 ! ! D46 D(6,2,15,16) 0.876 -DE/DX = 0.0 ! ! D47 D(7,2,15,13) 57.7489 -DE/DX = 0.0 ! ! D48 D(7,2,15,16) -122.3001 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) -0.0002 -DE/DX = 0.0 ! ! D50 D(2,3,4,18) 121.4961 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -122.4584 -DE/DX = 0.0 ! ! D52 D(17,3,4,1) -121.4962 -DE/DX = 0.0 ! ! D53 D(17,3,4,18) 0.0 -DE/DX = 0.0 ! ! D54 D(17,3,4,20) 116.0455 -DE/DX = 0.0 ! ! D55 D(19,3,4,1) 122.4584 -DE/DX = 0.0 ! ! D56 D(19,3,4,18) -116.0453 -DE/DX = 0.0 ! ! D57 D(19,3,4,20) 0.0002 -DE/DX = 0.0 ! ! D58 D(2,3,19,21) 106.8086 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) -12.863 -DE/DX = 0.0 ! ! D60 D(17,3,19,21) -132.1246 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -106.8089 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) 12.8626 -DE/DX = 0.0 ! ! D63 D(18,4,20,21) 132.1243 -DE/DX = 0.0 ! ! D64 D(2,7,10,1) -0.0012 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) -120.8812 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) 120.5714 -DE/DX = 0.0 ! ! D67 D(8,7,10,1) -120.5747 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) 118.5452 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) -0.0021 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 120.878 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -0.002 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -118.5493 -DE/DX = 0.0 ! ! D73 D(1,13,15,2) -0.0003 -DE/DX = 0.0 ! ! D74 D(1,13,15,16) -179.9499 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) 179.9497 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) 21.4767 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) -99.5671 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -21.4765 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -139.4501 -DE/DX = 0.0 ! ! 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.00000010,-0.00000286|||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 17 minutes 32.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 15:43:24 2017.