Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.79287 -1.30245 -0.02903 C 2.02119 -0.67149 -0.65886 C 2.02136 0.67056 -0.65942 C 0.7932 1.30236 -0.03008 C 0.69385 0.77268 1.424 C 0.69358 -0.77148 1.42463 H 0.81822 -2.40924 -0.03951 H 2.80146 -1.30905 -1.04249 H 2.80176 1.30759 -1.04365 H 0.8189 2.40913 -0.04163 H 1.54064 1.15997 2.01634 H -0.22518 -1.16588 1.89463 H -0.22477 1.16777 1.89372 H 1.54022 -1.1586 2.01727 C -0.41777 -0.77903 -0.85036 O -1.67548 -1.15779 -0.25119 C -2.29483 0.00014 0.33633 C -0.41764 0.77852 -0.85086 H -0.45561 -1.23135 -1.85984 H -3.34972 0.00018 0.02669 H -2.11951 0.00021 1.42135 H -0.4559 1.2304 -1.86045 O -1.67519 1.15779 -0.25136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,6) 1.5508 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,15) 1.5538 estimate D2E/DX2 ! ! R5 R(2,3) 1.3421 estimate D2E/DX2 ! ! R6 R(2,8) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.0782 estimate D2E/DX2 ! ! R9 R(4,5) 1.5507 estimate D2E/DX2 ! ! R10 R(4,10) 1.1071 estimate D2E/DX2 ! ! R11 R(4,18) 1.5538 estimate D2E/DX2 ! ! R12 R(5,6) 1.5442 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,13) 1.1048 estimate D2E/DX2 ! ! R15 R(6,12) 1.1048 estimate D2E/DX2 ! ! R16 R(6,14) 1.1036 estimate D2E/DX2 ! ! R17 R(15,16) 1.4437 estimate D2E/DX2 ! ! R18 R(15,18) 1.5576 estimate D2E/DX2 ! ! R19 R(15,19) 1.1068 estimate D2E/DX2 ! ! R20 R(16,17) 1.4386 estimate D2E/DX2 ! ! R21 R(17,20) 1.0994 estimate D2E/DX2 ! ! R22 R(17,21) 1.0991 estimate D2E/DX2 ! ! R23 R(17,23) 1.4386 estimate D2E/DX2 ! ! R24 R(18,22) 1.1068 estimate D2E/DX2 ! ! R25 R(18,23) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.3656 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.1493 estimate D2E/DX2 ! ! A3 A(2,1,15) 105.7345 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.6476 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.2856 estimate D2E/DX2 ! ! A6 A(7,1,15) 110.4631 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5815 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.1773 estimate D2E/DX2 ! ! A9 A(3,2,8) 126.2347 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.582 estimate D2E/DX2 ! ! A11 A(2,3,9) 126.2332 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.1783 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.3656 estimate D2E/DX2 ! ! A14 A(3,4,10) 113.143 estimate D2E/DX2 ! ! A15 A(3,4,18) 105.7368 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.6539 estimate D2E/DX2 ! ! A17 A(5,4,18) 109.2833 estimate D2E/DX2 ! ! A18 A(10,4,18) 110.463 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9962 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.5275 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.2561 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.5392 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.9343 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5162 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.9985 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.2563 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.5218 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.9347 estimate D2E/DX2 ! ! A29 A(5,6,14) 110.5408 estimate D2E/DX2 ! ! A30 A(12,6,14) 106.5174 estimate D2E/DX2 ! ! A31 A(1,15,16) 111.7785 estimate D2E/DX2 ! ! A32 A(1,15,18) 109.6925 estimate D2E/DX2 ! ! A33 A(1,15,19) 111.7826 estimate D2E/DX2 ! ! A34 A(16,15,18) 105.2217 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9765 estimate D2E/DX2 ! ! A36 A(18,15,19) 114.1027 estimate D2E/DX2 ! ! A37 A(15,16,17) 109.4744 estimate D2E/DX2 ! ! A38 A(16,17,20) 107.3436 estimate D2E/DX2 ! ! A39 A(16,17,21) 109.545 estimate D2E/DX2 ! ! A40 A(16,17,23) 107.1839 estimate D2E/DX2 ! ! A41 A(20,17,21) 115.5374 estimate D2E/DX2 ! ! A42 A(20,17,23) 107.3498 estimate D2E/DX2 ! ! A43 A(21,17,23) 109.5439 estimate D2E/DX2 ! ! A44 A(4,18,15) 109.6961 estimate D2E/DX2 ! ! A45 A(4,18,22) 111.7872 estimate D2E/DX2 ! ! A46 A(4,18,23) 111.7683 estimate D2E/DX2 ! ! A47 A(15,18,22) 114.1152 estimate D2E/DX2 ! ! A48 A(15,18,23) 105.2167 estimate D2E/DX2 ! ! A49 A(22,18,23) 103.9691 estimate D2E/DX2 ! ! A50 A(17,23,18) 109.4752 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.5141 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 121.6136 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8932 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.7655 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 59.0774 estimate D2E/DX2 ! ! D6 D(15,1,2,8) -121.7949 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 54.7128 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 176.7117 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -66.9686 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 178.6317 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -59.3694 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 56.9503 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -59.5201 estimate D2E/DX2 ! ! D14 D(15,1,6,12) 62.4787 estimate D2E/DX2 ! ! D15 D(15,1,6,14) 178.7984 estimate D2E/DX2 ! ! D16 D(2,1,15,16) -172.2734 estimate D2E/DX2 ! ! D17 D(2,1,15,18) -55.9591 estimate D2E/DX2 ! ! D18 D(2,1,15,19) 71.6388 estimate D2E/DX2 ! ! D19 D(6,1,15,16) -56.9894 estimate D2E/DX2 ! ! D20 D(6,1,15,18) 59.3249 estimate D2E/DX2 ! ! D21 D(6,1,15,19) -173.0772 estimate D2E/DX2 ! ! D22 D(7,1,15,16) 64.9699 estimate D2E/DX2 ! ! D23 D(7,1,15,18) -178.7158 estimate D2E/DX2 ! ! D24 D(7,1,15,19) -51.1179 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0011 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 179.0616 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -179.0546 estimate D2E/DX2 ! ! D28 D(8,2,3,9) 0.0058 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 57.5165 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 179.8993 estimate D2E/DX2 ! ! D31 D(2,3,4,18) -59.0736 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -121.6155 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.7673 estimate D2E/DX2 ! ! D34 D(9,3,4,18) 121.7944 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -54.7194 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 66.9623 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -176.7163 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -178.6344 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -56.9527 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 59.3688 estimate D2E/DX2 ! ! D41 D(18,4,5,6) 59.5151 estimate D2E/DX2 ! ! D42 D(18,4,5,11) -178.8032 estimate D2E/DX2 ! ! D43 D(18,4,5,13) -62.4817 estimate D2E/DX2 ! ! D44 D(3,4,18,15) 55.9441 estimate D2E/DX2 ! ! D45 D(3,4,18,22) -71.6768 estimate D2E/DX2 ! ! D46 D(3,4,18,23) 172.2483 estimate D2E/DX2 ! ! D47 D(5,4,18,15) -59.3401 estimate D2E/DX2 ! ! D48 D(5,4,18,22) 173.0391 estimate D2E/DX2 ! ! D49 D(5,4,18,23) 56.9642 estimate D2E/DX2 ! ! D50 D(10,4,18,15) 178.6945 estimate D2E/DX2 ! ! D51 D(10,4,18,22) 51.0736 estimate D2E/DX2 ! ! D52 D(10,4,18,23) -65.0013 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0044 estimate D2E/DX2 ! ! D54 D(4,5,6,12) -120.9923 estimate D2E/DX2 ! ! D55 D(4,5,6,14) 121.0767 estimate D2E/DX2 ! ! D56 D(11,5,6,1) -121.0724 estimate D2E/DX2 ! ! D57 D(11,5,6,12) 117.9309 estimate D2E/DX2 ! ! D58 D(11,5,6,14) -0.0002 estimate D2E/DX2 ! ! D59 D(13,5,6,1) 120.9991 estimate D2E/DX2 ! ! D60 D(13,5,6,12) 0.0025 estimate D2E/DX2 ! ! D61 D(13,5,6,14) -117.9286 estimate D2E/DX2 ! ! D62 D(1,15,16,17) 107.7576 estimate D2E/DX2 ! ! D63 D(18,15,16,17) -11.2404 estimate D2E/DX2 ! ! D64 D(19,15,16,17) -131.4959 estimate D2E/DX2 ! ! D65 D(1,15,18,4) 0.0096 estimate D2E/DX2 ! ! D66 D(1,15,18,22) 126.3204 estimate D2E/DX2 ! ! D67 D(1,15,18,23) -120.3604 estimate D2E/DX2 ! ! D68 D(16,15,18,4) 120.3928 estimate D2E/DX2 ! ! D69 D(16,15,18,22) -113.2964 estimate D2E/DX2 ! ! D70 D(16,15,18,23) 0.0227 estimate D2E/DX2 ! ! D71 D(19,15,18,4) -126.2824 estimate D2E/DX2 ! ! D72 D(19,15,18,22) 0.0284 estimate D2E/DX2 ! ! D73 D(19,15,18,23) 113.3476 estimate D2E/DX2 ! ! D74 D(15,16,17,20) 133.5131 estimate D2E/DX2 ! ! D75 D(15,16,17,21) -100.3217 estimate D2E/DX2 ! ! D76 D(15,16,17,23) 18.452 estimate D2E/DX2 ! ! D77 D(16,17,23,18) -18.4362 estimate D2E/DX2 ! ! D78 D(20,17,23,18) -133.4931 estimate D2E/DX2 ! ! D79 D(21,17,23,18) 100.3383 estimate D2E/DX2 ! ! D80 D(4,18,23,17) -107.7909 estimate D2E/DX2 ! ! D81 D(15,18,23,17) 11.2031 estimate D2E/DX2 ! ! D82 D(22,18,23,17) 131.4671 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 0.792868 -1.302446 -0.029031 2 6 0 2.021192 -0.671492 -0.658864 3 6 0 2.021358 0.670563 -0.659418 4 6 0 0.793202 1.302356 -0.030082 5 6 0 0.693845 0.772680 1.423996 6 6 0 0.693580 -0.771478 1.424625 7 1 0 0.818221 -2.409235 -0.039507 8 1 0 2.801461 -1.309051 -1.042486 9 1 0 2.801757 1.307587 -1.043651 10 1 0 0.818897 2.409134 -0.041630 11 1 0 1.540637 1.159971 2.016343 12 1 0 -0.225179 -1.165875 1.894627 13 1 0 -0.224772 1.167773 1.893723 14 1 0 1.540224 -1.158601 2.017273 15 6 0 -0.417769 -0.779033 -0.850362 16 8 0 -1.675478 -1.157790 -0.251191 17 6 0 -2.294829 0.000137 0.336328 18 6 0 -0.417639 0.778524 -0.850860 19 1 0 -0.455609 -1.231350 -1.859836 20 1 0 -3.349722 0.000178 0.026686 21 1 0 -2.119505 0.000214 1.421349 22 1 0 -0.455899 1.230400 -1.860453 23 8 0 -1.675191 1.157787 -0.251364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408182 1.342055 0.000000 4 C 2.604802 2.408195 1.517759 0.000000 5 C 2.535200 2.861082 2.472515 1.550733 0.000000 6 C 1.550774 2.472545 2.861068 2.535130 1.544158 7 H 1.107129 2.202383 3.364073 3.711687 3.504553 8 H 2.249796 1.078178 2.161984 3.446377 3.854761 9 H 3.446355 2.161966 1.078173 2.249809 3.289179 10 H 3.711693 3.364037 2.202318 1.107136 2.200382 11 H 3.287280 3.277487 2.762302 2.183297 1.103597 12 H 2.180718 3.436701 3.865563 3.291469 2.196382 13 H 3.291589 3.865611 3.436691 2.180690 1.104807 14 H 2.183253 2.762302 3.277500 3.287250 2.190475 15 C 1.553766 2.448830 2.843788 2.543912 2.969209 16 O 2.482542 3.750740 4.144408 3.492218 3.485206 17 C 3.371065 4.479903 4.480006 3.371345 3.272922 18 C 2.543849 2.843819 2.448880 1.553774 2.531877 19 H 2.217114 2.808971 3.345690 3.365590 4.015088 20 H 4.342924 5.455991 5.456066 4.343122 4.347375 21 H 3.504631 4.682291 4.682489 3.505152 2.917473 22 H 3.365833 3.346190 2.809396 2.217135 3.509847 23 O 3.491918 4.144341 3.750783 2.482505 2.927024 6 7 8 9 10 6 C 0.000000 7 H 2.200333 0.000000 8 H 3.289192 2.479841 0.000000 9 H 3.854777 4.330991 2.616638 0.000000 10 H 3.504554 4.818370 4.330955 2.479755 0.000000 11 H 2.190464 4.181822 4.128218 3.312971 2.513279 12 H 1.104794 2.524976 4.219915 4.890177 4.197604 13 H 2.196387 4.197642 4.890201 4.219904 2.525037 14 H 1.103586 2.513109 3.312926 4.128293 4.181881 15 C 2.531940 2.200617 3.268222 3.841444 3.513944 16 O 2.927462 2.798117 4.548847 5.172206 4.357611 17 C 3.272670 3.954416 5.439418 5.439573 3.954922 18 C 2.969031 3.513894 3.841522 3.268270 2.200628 19 H 3.509958 2.514688 3.358959 4.209845 4.264195 20 H 4.347180 4.814707 6.379205 6.379313 4.815093 21 H 2.917013 4.070599 5.656904 5.657232 4.071536 22 H 4.015041 4.264524 4.210496 3.359382 2.514485 23 O 3.484549 4.357251 5.172193 4.548980 2.798273 11 12 13 14 15 11 H 0.000000 12 H 2.922752 0.000000 13 H 1.769679 2.333648 0.000000 14 H 2.318572 1.769673 2.922754 0.000000 15 C 3.976567 2.778795 3.370060 3.493013 0.000000 16 O 4.566960 2.589974 3.480438 3.935311 1.443709 17 C 4.344936 2.841009 2.841477 4.344638 2.353443 18 C 3.493022 3.369781 2.778749 3.976414 1.557557 19 H 4.972743 3.762097 4.460749 4.361263 1.106824 20 H 5.405503 3.822519 3.822881 5.405255 3.157963 21 H 3.885318 2.274253 2.275158 3.884790 2.943434 22 H 4.361269 4.460492 3.761805 4.972785 2.249346 23 O 3.934978 3.479543 2.589443 4.566318 2.385620 16 17 18 19 20 16 O 0.000000 17 C 1.438600 0.000000 18 C 2.385597 2.353539 0.000000 19 H 2.020205 3.118081 2.249237 0.000000 20 H 2.054556 1.099399 3.158009 3.667631 0.000000 21 H 2.082192 1.099095 2.943645 3.879623 1.859709 22 H 3.127387 3.117861 1.106767 2.461750 3.667281 23 O 2.315577 1.438571 1.443840 3.127705 2.054611 21 22 23 21 H 0.000000 22 H 3.879583 0.000000 23 O 2.082152 2.020176 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 -0.792868 1.302446 -0.029031 2 6 0 -2.021192 0.671492 -0.658864 3 6 0 -2.021358 -0.670563 -0.659418 4 6 0 -0.793202 -1.302356 -0.030082 5 6 0 -0.693845 -0.772680 1.423996 6 6 0 -0.693580 0.771478 1.424625 7 1 0 -0.818221 2.409235 -0.039507 8 1 0 -2.801461 1.309051 -1.042486 9 1 0 -2.801757 -1.307587 -1.043651 10 1 0 -0.818897 -2.409134 -0.041630 11 1 0 -1.540637 -1.159971 2.016343 12 1 0 0.225179 1.165875 1.894627 13 1 0 0.224772 -1.167773 1.893723 14 1 0 -1.540224 1.158601 2.017273 15 6 0 0.417769 0.779033 -0.850362 16 8 0 1.675478 1.157790 -0.251191 17 6 0 2.294829 -0.000137 0.336328 18 6 0 0.417639 -0.778524 -0.850860 19 1 0 0.455609 1.231350 -1.859836 20 1 0 3.349722 -0.000178 0.026686 21 1 0 2.119505 -0.000214 1.421349 22 1 0 0.455899 -1.230400 -1.860453 23 8 0 1.675191 -1.157787 -0.251364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948392 1.1848292 1.0821069 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.498303104302 2.461266012624 -0.054860408909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.498303104302 2.461266012624 -0.054860408909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.498303104302 2.461266012624 -0.054860408909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.498303104302 2.461266012624 -0.054860408909 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.819499121934 1.268935857602 -1.245072288363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.819499121934 1.268935857602 -1.245072288363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.819499121934 1.268935857602 -1.245072288363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.819499121934 1.268935857602 -1.245072288363 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.819812933845 -1.267180547654 -1.246119196641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.819812933845 -1.267180547654 -1.246119196641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.819812933845 -1.267180547654 -1.246119196641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.819812933845 -1.267180547654 -1.246119196641 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.498934500640 -2.461096397740 -0.056846511075 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.498934500640 -2.461096397740 -0.056846511075 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.498934500640 -2.461096397740 -0.056846511075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.498934500640 -2.461096397740 -0.056846511075 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.311176934931 -1.460153827267 2.690962684779 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.311176934931 -1.460153827267 2.690962684779 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.311176934931 -1.460153827267 2.690962684779 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.311176934931 -1.460153827267 2.690962684779 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.310676022457 1.457881898615 2.692151322517 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.310676022457 1.457881898615 2.692151322517 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.310676022457 1.457881898615 2.692151322517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.310676022457 1.457881898615 2.692151322517 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.546213234152 4.552794111732 -0.074657179878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.546213234152 4.552794111732 -0.074657179878 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.293993786155 2.473747829399 -1.970012806913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.293993786155 2.473747829399 -1.970012806913 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.294553373936 -2.470981379477 -1.972214337858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.294553373936 -2.470981379477 -1.972214337858 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.547491110421 -4.552603705395 -0.078669068458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.547491110421 -4.552603705395 -0.078669068458 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.911381940321 -2.192027676940 3.810336290415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.911381940321 -2.192027676940 3.810336290415 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.425526904160 2.203184135894 3.580326384425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.425526904160 2.203184135894 3.580326384425 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.424757581528 -2.206771474627 3.578618072001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.424757581528 -2.206771474627 3.578618072001 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.910601280651 2.189438422401 3.812093735719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.910601280651 2.189438422401 3.812093735719 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.789469226260 1.472158682352 -1.606951063358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.789469226260 1.472158682352 -1.606951063358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.789469226260 1.472158682352 -1.606951063358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.789469226260 1.472158682352 -1.606951063358 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.166194824251 2.187905573270 -0.474681966591 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.166194824251 2.187905573270 -0.474681966591 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.166194824251 2.187905573270 -0.474681966591 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.166194824251 2.187905573270 -0.474681966591 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.336598493110 -0.000259392771 0.635568041276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.336598493110 -0.000259392771 0.635568041276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.336598493110 -0.000259392771 0.635568041276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.336598493110 -0.000259392771 0.635568041276 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 0.789223425642 -1.471197483995 -1.607892146973 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 0.789223425642 -1.471197483995 -1.607892146973 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 0.789223425642 -1.471197483995 -1.607892146973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 0.789223425642 -1.471197483995 -1.607892146973 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.860976502687 2.326913934291 -3.514580461627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.860976502687 2.326913934291 -3.514580461627 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.330057362604 -0.000336963801 0.050429462037 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.330057362604 -0.000336963801 0.050429462037 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.005284148581 -0.000404886350 2.685960579705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.005284148581 -0.000404886350 2.685960579705 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.861524307967 -2.325119373365 -3.515746422651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.861524307967 -2.325119373365 -3.515746422651 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.165652270336 -2.187900796314 -0.475008889212 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.165652270336 -2.187900796314 -0.475008889212 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.165652270336 -2.187900796314 -0.475008889212 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.165652270336 -2.187900796314 -0.475008889212 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1275479103 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= 7.04D-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) = -500.580177836 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14764 -19.14763 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06640 -0.98006 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63809 -0.61419 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43075 -0.42884 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39713 -0.38516 -0.37263 -0.35263 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13059 0.13837 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19824 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21293 0.22473 0.22575 0.24147 0.24393 Alpha virt. eigenvalues -- 0.25302 0.27977 0.31425 0.34447 0.39522 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49996 0.51479 0.53133 Alpha virt. eigenvalues -- 0.54807 0.55663 0.56265 0.59281 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63953 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67634 0.67880 0.71030 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79116 0.80528 0.80980 0.82928 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85292 0.85983 0.86571 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91345 0.91367 0.93353 Alpha virt. eigenvalues -- 0.93757 0.94214 0.96162 1.03110 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10334 1.11331 1.16167 1.17370 Alpha virt. eigenvalues -- 1.20410 1.22199 1.25954 1.30555 1.33187 Alpha virt. eigenvalues -- 1.37710 1.39369 1.49003 1.49430 1.53745 Alpha virt. eigenvalues -- 1.58188 1.58975 1.63597 1.64051 1.67746 Alpha virt. eigenvalues -- 1.69804 1.71823 1.73117 1.76147 1.77607 Alpha virt. eigenvalues -- 1.79274 1.82330 1.82696 1.86577 1.89713 Alpha virt. eigenvalues -- 1.92385 1.93220 1.96641 1.99086 2.00903 Alpha virt. eigenvalues -- 2.02534 2.04851 2.05060 2.07260 2.10156 Alpha virt. eigenvalues -- 2.11850 2.12478 2.18817 2.19880 2.20271 Alpha virt. eigenvalues -- 2.23598 2.25154 2.30639 2.35094 2.37160 Alpha virt. eigenvalues -- 2.38494 2.40627 2.42825 2.43777 2.44724 Alpha virt. eigenvalues -- 2.47304 2.53452 2.57483 2.60869 2.66171 Alpha virt. eigenvalues -- 2.66687 2.69713 2.69730 2.73103 2.77432 Alpha virt. eigenvalues -- 2.78659 2.82345 2.87190 2.89515 2.91327 Alpha virt. eigenvalues -- 2.99831 3.15195 3.99742 4.17096 4.18450 Alpha virt. eigenvalues -- 4.26443 4.28145 4.41673 4.42830 4.55711 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14764 -19.14763 -10.27742 -10.24073 -10.24055 1 1 C 1S 0.00001 0.00000 0.00006 0.00129 -0.00122 2 2S 0.00004 0.00002 0.00022 -0.00023 0.00062 3 2PX 0.00005 0.00002 0.00000 -0.00007 -0.00024 4 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00000 0.00026 6 3S 0.00048 -0.00018 -0.00142 0.00334 -0.00735 7 3PX -0.00030 -0.00013 -0.00033 0.00180 -0.00264 8 3PY -0.00020 0.00009 0.00080 -0.00066 0.00253 9 3PZ -0.00015 -0.00021 -0.00060 -0.00052 0.00021 10 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 11 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 12 4ZZ 0.00002 0.00000 0.00004 -0.00023 0.00027 13 4XY 0.00003 0.00001 0.00003 -0.00001 0.00006 14 4XZ 0.00001 -0.00001 -0.00004 0.00006 -0.00007 15 4YZ -0.00001 0.00001 0.00003 -0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00008 17 2S 0.00014 0.00001 -0.00008 -0.00022 0.00019 18 2PX 0.00003 0.00000 -0.00001 -0.00007 0.00009 19 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 20 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 21 3S -0.00112 0.00021 0.00017 0.00057 0.00049 22 3PX -0.00063 0.00013 0.00031 0.00022 0.00003 23 3PY 0.00020 -0.00022 -0.00027 0.00010 -0.00075 24 3PZ -0.00018 0.00007 0.00013 0.00006 0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 26 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 27 4ZZ 0.00007 0.00002 -0.00003 -0.00011 0.00011 28 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S -0.00001 0.00003 -0.00002 -0.00009 -0.00008 32 2S -0.00004 0.00014 -0.00008 -0.00022 -0.00019 33 2PX -0.00001 0.00003 -0.00001 -0.00007 -0.00009 34 2PY 0.00002 0.00001 -0.00005 -0.00002 0.00004 35 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 36 3S 0.00057 -0.00098 0.00016 0.00057 -0.00049 37 3PX 0.00034 -0.00055 0.00030 0.00022 -0.00003 38 3PY 0.00027 -0.00011 0.00027 -0.00009 -0.00075 39 3PZ 0.00013 -0.00014 0.00013 0.00006 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 41 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 42 4ZZ -0.00001 0.00007 -0.00003 -0.00011 -0.00011 43 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 44 4XZ 0.00000 -0.00001 0.00002 -0.00005 -0.00007 45 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 46 4 C 1S 0.00000 0.00001 0.00006 0.00128 0.00123 47 2S 0.00001 0.00005 0.00022 -0.00022 -0.00062 48 2PX 0.00000 0.00006 0.00000 -0.00007 0.00024 49 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00006 50 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 51 3S -0.00033 0.00040 -0.00141 0.00328 0.00737 52 3PX -0.00002 -0.00033 -0.00033 0.00179 0.00265 53 3PY -0.00015 0.00016 -0.00080 0.00064 0.00254 54 3PZ -0.00015 -0.00021 -0.00060 -0.00052 -0.00021 55 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 56 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00024 57 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 58 4XY 0.00000 -0.00003 -0.00003 0.00001 0.00006 59 4XZ -0.00002 0.00001 -0.00004 0.00006 0.00007 60 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 61 5 C 1S -0.00002 -0.00001 -0.00006 -0.00010 -0.00017 62 2S -0.00005 -0.00004 -0.00014 -0.00021 -0.00046 63 2PX -0.00004 0.00004 -0.00011 -0.00012 -0.00014 64 2PY -0.00002 -0.00002 -0.00005 -0.00005 0.00005 65 2PZ 0.00002 -0.00004 0.00000 0.00015 0.00027 66 3S 0.00037 0.00021 0.00110 0.00005 0.00067 67 3PX 0.00022 -0.00006 0.00034 0.00052 0.00153 68 3PY 0.00008 -0.00010 -0.00011 0.00015 0.00105 69 3PZ -0.00023 0.00011 -0.00055 -0.00021 -0.00027 70 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 71 4YY -0.00002 0.00000 -0.00007 -0.00010 -0.00014 72 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00016 73 4XY 0.00001 -0.00001 -0.00005 0.00002 0.00009 74 4XZ 0.00001 -0.00003 0.00002 -0.00005 -0.00006 75 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 77 2S -0.00002 -0.00006 -0.00014 -0.00021 0.00045 78 2PX 0.00005 -0.00002 -0.00011 -0.00012 0.00014 79 2PY 0.00001 0.00002 0.00005 0.00005 0.00005 80 2PZ -0.00004 0.00001 0.00000 0.00015 -0.00027 81 3S 0.00007 0.00041 0.00111 0.00006 -0.00066 82 3PX -0.00013 0.00019 0.00034 0.00053 -0.00152 83 3PY 0.00012 -0.00005 0.00011 -0.00016 0.00105 84 3PZ 0.00018 -0.00018 -0.00055 -0.00021 0.00027 85 4XX 0.00002 -0.00003 -0.00009 -0.00006 0.00011 86 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 87 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00016 88 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 89 4XZ -0.00003 0.00000 0.00002 -0.00005 0.00006 90 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 91 7 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 92 2S 0.00004 -0.00001 -0.00023 0.00015 -0.00026 93 8 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 94 2S -0.00016 0.00007 0.00016 -0.00001 0.00013 95 9 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 96 2S 0.00012 -0.00013 0.00016 -0.00001 -0.00013 97 10 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 98 2S -0.00002 0.00003 -0.00023 0.00015 0.00026 99 11 H 1S 0.00002 -0.00003 0.00000 0.00003 0.00008 100 2S 0.00011 -0.00010 0.00018 0.00047 0.00094 101 12 H 1S 0.00008 -0.00003 -0.00009 -0.00002 0.00017 102 2S -0.00018 -0.00009 -0.00021 -0.00038 0.00045 103 13 H 1S -0.00005 0.00007 -0.00009 -0.00001 -0.00017 104 2S -0.00002 -0.00020 -0.00021 -0.00038 -0.00045 105 14 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 106 2S -0.00013 0.00008 0.00018 0.00047 -0.00093 107 15 C 1S 0.00000 0.00000 -0.00018 0.70485 -0.69998 108 2S 0.00016 0.00007 -0.00041 0.03516 -0.03641 109 2PX 0.00030 0.00002 -0.00003 0.00036 -0.00026 110 2PY 0.00012 0.00002 0.00015 -0.00010 -0.00002 111 2PZ 0.00013 0.00001 -0.00002 0.00042 -0.00053 112 3S -0.00203 -0.00005 0.00131 -0.01068 0.02662 113 3PX -0.00136 0.00018 0.00064 0.00028 -0.00017 114 3PY -0.00041 -0.00016 -0.00045 -0.00070 -0.00520 115 3PZ -0.00047 0.00014 0.00087 -0.00160 0.00538 116 4XX 0.00023 0.00000 0.00007 -0.00617 0.00586 117 4YY 0.00009 -0.00004 -0.00008 -0.00642 0.00574 118 4ZZ 0.00006 0.00000 -0.00006 -0.00609 0.00563 119 4XY 0.00009 0.00003 -0.00003 0.00005 0.00001 120 4XZ 0.00010 0.00001 0.00013 0.00005 -0.00002 121 4YZ 0.00005 0.00002 -0.00002 -0.00012 -0.00002 122 16 O 1S 0.97788 0.17093 -0.00010 -0.00007 0.00019 123 2S 0.02532 0.00448 -0.00013 -0.00016 0.00071 124 2PX -0.00030 -0.00005 -0.00009 0.00008 -0.00006 125 2PY -0.00079 -0.00012 0.00002 0.00000 -0.00002 126 2PZ 0.00005 0.00002 -0.00006 0.00005 0.00000 127 3S 0.01291 0.00220 0.00191 0.00144 -0.00586 128 3PX -0.00039 0.00004 0.00062 -0.00065 0.00168 129 3PY -0.00040 -0.00019 0.00000 0.00030 0.00068 130 3PZ -0.00011 -0.00001 0.00039 -0.00031 0.00014 131 4XX -0.00811 -0.00139 -0.00024 -0.00037 0.00052 132 4YY -0.00815 -0.00147 -0.00052 -0.00006 0.00050 133 4ZZ -0.00809 -0.00140 -0.00009 -0.00021 0.00047 134 4XY 0.00001 -0.00001 0.00016 -0.00007 0.00007 135 4XZ -0.00003 -0.00003 -0.00016 -0.00021 0.00027 136 4YZ 0.00003 0.00000 0.00021 -0.00002 0.00009 137 17 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 138 2S 0.00019 0.00027 0.04859 -0.00066 0.00000 139 2PX -0.00010 -0.00014 -0.00073 0.00005 0.00000 140 2PY 0.00033 -0.00023 0.00000 0.00000 0.00017 141 2PZ -0.00011 -0.00016 -0.00049 -0.00005 0.00000 142 3S -0.00169 -0.00240 -0.01443 0.00258 0.00001 143 3PX 0.00031 0.00045 0.00109 -0.00150 0.00000 144 3PY -0.00091 0.00064 0.00000 0.00000 -0.00002 145 3PZ 0.00039 0.00055 0.00011 -0.00037 0.00000 146 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 147 4YY 0.00024 0.00034 -0.00875 -0.00006 0.00000 148 4ZZ 0.00007 0.00009 -0.00872 -0.00012 0.00000 149 4XY -0.00012 0.00008 0.00000 0.00000 -0.00002 150 4XZ 0.00006 0.00008 -0.00002 0.00020 0.00000 151 4YZ -0.00014 0.00010 0.00000 0.00000 0.00003 152 18 C 1S -0.00001 0.00000 -0.00018 0.69960 0.70523 153 2S 0.00002 0.00017 -0.00041 0.03489 0.03667 154 2PX -0.00008 0.00029 -0.00003 0.00036 0.00026 155 2PY 0.00002 -0.00012 -0.00015 0.00010 -0.00002 156 2PZ -0.00004 0.00012 -0.00002 0.00042 0.00053 157 3S 0.00064 -0.00193 0.00131 -0.01048 -0.02670 158 3PX 0.00063 -0.00122 0.00064 0.00027 0.00017 159 3PY 0.00001 0.00044 0.00045 0.00074 -0.00519 160 3PZ 0.00029 -0.00040 0.00087 -0.00156 -0.00539 161 4XX -0.00008 0.00022 0.00007 -0.00613 -0.00590 162 4YY -0.00007 0.00007 -0.00008 -0.00638 -0.00579 163 4ZZ -0.00002 0.00006 -0.00006 -0.00605 -0.00568 164 4XY 0.00001 -0.00010 0.00003 -0.00005 0.00001 165 4XZ -0.00002 0.00010 0.00013 0.00005 0.00002 166 4YZ 0.00000 -0.00006 0.00001 0.00012 -0.00002 167 19 H 1S 0.00011 0.00002 0.00004 -0.00019 -0.00010 168 2S 0.00005 0.00007 0.00021 0.00147 -0.00074 169 20 H 1S 0.00010 0.00015 -0.00019 -0.00002 0.00000 170 2S 0.00007 0.00009 0.00235 0.00025 0.00000 171 21 H 1S 0.00008 0.00011 -0.00005 -0.00017 0.00000 172 2S 0.00005 0.00007 0.00298 -0.00034 0.00000 173 22 H 1S -0.00002 0.00011 0.00004 -0.00019 0.00010 174 2S 0.00005 0.00007 0.00020 0.00147 0.00075 175 23 O 1S -0.17093 0.97789 -0.00010 -0.00007 -0.00019 176 2S -0.00438 0.02534 -0.00013 -0.00015 -0.00071 177 2PX 0.00005 -0.00030 -0.00009 0.00008 0.00006 178 2PY -0.00015 0.00079 -0.00002 0.00000 -0.00002 179 2PZ 0.00000 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00231 0.01289 0.00191 0.00139 0.00588 181 3PX 0.00017 -0.00035 0.00062 -0.00064 -0.00168 182 3PY 0.00004 0.00044 0.00000 -0.00030 0.00068 183 3PZ 0.00003 -0.00011 0.00039 -0.00031 -0.00015 184 4XX 0.00144 -0.00810 -0.00024 -0.00036 -0.00052 185 4YY 0.00138 -0.00816 -0.00052 -0.00006 -0.00050 186 4ZZ 0.00143 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18 C 1S -0.01602 -0.03427 0.01083 -0.00246 -0.00092 153 2S 0.57787 -0.63201 0.17083 0.04499 0.02291 154 2PX 0.03140 0.08221 -0.06546 -0.08116 -0.08988 155 2PY 0.00793 0.11613 -0.01143 0.04682 0.01072 156 2PZ 0.21198 -0.17770 0.02714 -0.03189 0.00385 157 3S -0.11673 1.62752 -0.57391 -0.08840 -0.13628 158 3PX -0.04528 0.07598 0.09535 0.00644 -0.35684 159 3PY -0.45915 0.52057 -0.11620 0.41641 0.05791 160 3PZ -0.58815 1.50979 -0.13745 0.02562 -0.14777 161 4XX -0.37726 0.20858 -0.04484 -0.02234 0.04245 162 4YY 0.15540 0.07804 0.02335 0.08255 0.02301 163 4ZZ 0.12856 -0.23922 -0.00168 -0.10612 -0.10929 164 4XY 0.09932 0.08746 -0.08142 0.03615 0.11145 165 4XZ -0.19257 0.01064 0.24581 0.15787 -0.11823 166 4YZ -0.12618 -0.26314 -0.13685 0.12981 0.04805 167 19 H 1S 0.19577 -0.39099 -0.07328 -0.05855 0.01133 168 2S 0.23000 -0.32938 0.02862 -0.11524 -0.04217 169 20 H 1S -0.00358 -0.00026 -0.00014 0.00005 -0.26962 170 2S -0.00191 -0.00023 -0.00011 -0.00003 0.12613 171 21 H 1S -0.00002 0.00018 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19 H 1S 0.53413 168 2S 0.32286 169 20 H 1S 0.53888 170 2S 0.31195 171 21 H 1S 0.54214 172 2S 0.32909 173 22 H 1S 0.53415 174 2S 0.32282 175 23 O 1S 1.99238 176 2S 0.89467 177 2PX 0.89267 178 2PY 0.95056 179 2PZ 1.05840 180 3S 1.02984 181 3PX 0.49964 182 3PY 0.56962 183 3PZ 0.62484 184 4XX 0.00430 185 4YY -0.00295 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068231 0.342993 -0.049404 0.008565 -0.039869 0.345111 2 C 0.342993 4.984001 0.652717 -0.049417 -0.034143 -0.027280 3 C -0.049404 0.652717 4.983988 0.343040 -0.027287 -0.034149 4 C 0.008565 -0.049417 0.343040 5.068124 0.345127 -0.039869 5 C -0.039869 -0.034143 -0.027287 0.345127 5.092581 0.356044 6 C 0.345111 -0.027280 -0.034149 -0.039869 0.356044 5.092615 7 H 0.369552 -0.033896 0.006465 -0.000038 0.005117 -0.040299 8 H -0.044066 0.367387 -0.047089 0.005331 -0.000178 0.003723 9 H 0.005331 -0.047089 0.367388 -0.044065 0.003723 -0.000178 10 H -0.000038 0.006465 -0.033905 0.369551 -0.040292 0.005117 11 H 0.001718 0.002036 -0.004722 -0.030138 0.368141 -0.031222 12 H -0.033162 0.005231 0.000925 0.001512 -0.034272 0.360275 13 H 0.001512 0.000925 0.005231 -0.033157 0.360276 -0.034263 14 H -0.030134 -0.004725 0.002036 0.001719 -0.031220 0.368144 15 C 0.344447 -0.036270 -0.016835 -0.046606 -0.024023 -0.025010 16 O -0.046728 0.002648 0.000858 -0.001098 0.000939 -0.002135 17 C 0.000732 -0.000136 -0.000137 0.000740 0.000533 0.000535 18 C -0.046607 -0.016833 -0.036271 0.344446 -0.025019 -0.024034 19 H -0.057206 0.001918 0.001162 0.003151 0.000035 0.005565 20 H -0.000398 0.000015 0.000015 -0.000398 0.000143 0.000144 21 H 0.002593 -0.000114 -0.000113 0.002590 -0.000996 -0.000998 22 H 0.003152 0.001163 0.001913 -0.057183 0.005564 0.000035 23 O -0.001106 0.000858 0.002647 -0.046729 -0.002142 0.000943 7 8 9 10 11 12 1 C 0.369552 -0.044066 0.005331 -0.000038 0.001718 -0.033162 2 C -0.033896 0.367387 -0.047089 0.006465 0.002036 0.005231 3 C 0.006465 -0.047089 0.367388 -0.033905 -0.004722 0.000925 4 C -0.000038 0.005331 -0.044065 0.369551 -0.030138 0.001512 5 C 0.005117 -0.000178 0.003723 -0.040292 0.368141 -0.034272 6 C -0.040299 0.003723 -0.000178 0.005117 -0.031222 0.360275 7 H 0.608517 -0.006160 -0.000115 0.000001 -0.000147 -0.001191 8 H -0.006160 0.592859 -0.006086 -0.000115 -0.000009 -0.000204 9 H -0.000115 -0.006086 0.592855 -0.006160 0.000541 0.000021 10 H 0.000001 -0.000115 -0.006160 0.608525 -0.002430 -0.000133 11 H -0.000147 -0.000009 0.000541 -0.002430 0.593576 0.004334 12 H -0.001191 -0.000204 0.000021 -0.000133 0.004334 0.592716 13 H -0.000133 0.000021 -0.000204 -0.001191 -0.035493 -0.010887 14 H -0.002431 0.000541 -0.000009 -0.000147 -0.011333 -0.035493 15 C -0.035566 0.002528 -0.000006 0.005105 0.000180 -0.010013 16 O 0.000922 -0.000059 0.000003 -0.000068 -0.000018 0.010283 17 C -0.000361 0.000001 0.000001 -0.000360 0.000027 -0.000874 18 C 0.005106 -0.000007 0.002529 -0.035562 0.004390 0.002703 19 H -0.004828 0.000257 0.000006 -0.000130 0.000008 0.000240 20 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 0.000142 21 H 0.000075 0.000001 0.000001 0.000075 0.000003 0.000132 22 H -0.000130 0.000006 0.000256 -0.004830 -0.000132 -0.000033 23 O -0.000068 0.000003 -0.000059 0.000920 0.000185 -0.000407 13 14 15 16 17 18 1 C 0.001512 -0.030134 0.344447 -0.046728 0.000732 -0.046607 2 C 0.000925 -0.004725 -0.036270 0.002648 -0.000136 -0.016833 3 C 0.005231 0.002036 -0.016835 0.000858 -0.000137 -0.036271 4 C -0.033157 0.001719 -0.046606 -0.001098 0.000740 0.344446 5 C 0.360276 -0.031220 -0.024023 0.000939 0.000533 -0.025019 6 C -0.034263 0.368144 -0.025010 -0.002135 0.000535 -0.024034 7 H -0.000133 -0.002431 -0.035566 0.000922 -0.000361 0.005106 8 H 0.000021 0.000541 0.002528 -0.000059 0.000001 -0.000007 9 H -0.000204 -0.000009 -0.000006 0.000003 0.000001 0.002529 10 H -0.001191 -0.000147 0.005105 -0.000068 -0.000360 -0.035562 11 H -0.035493 -0.011333 0.000180 -0.000018 0.000027 0.004390 12 H -0.010887 -0.035493 -0.010013 0.010283 -0.000874 0.002703 13 H 0.592679 0.004334 0.002703 -0.000405 -0.000874 -0.010017 14 H 0.004334 0.593564 0.004389 0.000184 0.000028 0.000180 15 C 0.002703 0.004389 4.900981 0.219258 -0.053682 0.326151 16 O -0.000405 0.000184 0.219258 8.286358 0.254732 -0.031247 17 C -0.000874 0.000028 -0.053682 0.254732 4.660975 -0.053694 18 C -0.010017 0.000180 0.326151 -0.031247 -0.053694 4.901110 19 H -0.000033 -0.000132 0.374886 -0.044322 0.005784 -0.034092 20 H 0.000142 -0.000002 0.002738 -0.034357 0.371797 0.002733 21 H 0.000131 0.000003 0.002395 -0.052580 0.347670 0.002407 22 H 0.000240 0.000008 -0.034084 0.002535 0.005781 0.374890 23 O 0.010296 -0.000019 -0.031234 -0.046030 0.254738 0.219220 19 20 21 22 23 1 C -0.057206 -0.000398 0.002593 0.003152 -0.001106 2 C 0.001918 0.000015 -0.000114 0.001163 0.000858 3 C 0.001162 0.000015 -0.000113 0.001913 0.002647 4 C 0.003151 -0.000398 0.002590 -0.057183 -0.046729 5 C 0.000035 0.000143 -0.000996 0.005564 -0.002142 6 C 0.005565 0.000144 -0.000998 0.000035 0.000943 7 H -0.004828 -0.000002 0.000075 -0.000130 -0.000068 8 H 0.000257 0.000000 0.000001 0.000006 0.000003 9 H 0.000006 0.000000 0.000001 0.000256 -0.000059 10 H -0.000130 -0.000002 0.000075 -0.004830 0.000920 11 H 0.000008 -0.000002 0.000003 -0.000132 0.000185 12 H 0.000240 0.000142 0.000132 -0.000033 -0.000407 13 H -0.000033 0.000142 0.000131 0.000240 0.010296 14 H -0.000132 -0.000002 0.000003 0.000008 -0.000019 15 C 0.374886 0.002738 0.002395 -0.034084 -0.031234 16 O -0.044322 -0.034357 -0.052580 0.002535 -0.046030 17 C 0.005784 0.371797 0.347670 0.005781 0.254738 18 C -0.034092 0.002733 0.002407 0.374890 0.219220 19 H 0.607905 0.000197 -0.000563 -0.005356 0.002536 20 H 0.000197 0.604597 -0.062514 0.000198 -0.034355 21 H -0.000563 -0.062514 0.684183 -0.000562 -0.052591 22 H -0.005356 0.000198 -0.000562 0.607855 -0.044320 23 O 0.002536 -0.034355 -0.052591 -0.044320 8.286419 Mulliken charges: 1 1 C -0.145220 2 C -0.118453 3 C -0.118474 4 C -0.145197 5 C -0.278781 6 C -0.278815 7 H 0.129611 8 H 0.131315 9 H 0.131318 10 H 0.129605 11 H 0.140508 12 H 0.148153 13 H 0.148170 14 H 0.140515 15 C 0.127567 16 O -0.519671 17 C 0.206044 18 C 0.127518 19 H 0.143013 20 H 0.149167 21 H 0.128774 22 H 0.143037 23 O -0.519703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015609 2 C 0.012862 3 C 0.012845 4 C -0.015592 5 C 0.009897 6 C 0.009854 15 C 0.270580 16 O -0.519671 17 C 0.483984 18 C 0.270554 23 O -0.519703 Electronic spatial extent (au): = 1324.7090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3623 Y= 0.0001 Z= 0.1179 Tot= 1.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5407 YY= -66.7333 ZZ= -63.3265 XY= -0.0008 XZ= 2.0287 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3261 YY= -1.8665 ZZ= 1.5404 XY= -0.0008 XZ= 2.0287 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3007 YYY= 0.0044 ZZZ= -2.6980 XYY= -9.5756 XXY= -0.0033 XXZ= 1.7862 XZZ= 6.5529 YZZ= -0.0028 YYZ= -2.7109 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8275 YYYY= -450.9328 ZZZZ= -383.5209 XXXY= -0.0109 XXXZ= 15.5585 YYYX= -0.0045 YYYZ= 0.0044 ZZZX= -8.5292 ZZZY= 0.0063 XXYY= -233.9878 XXZZ= -209.4062 YYZZ= -136.5725 XXYZ= 0.0027 YYXZ= 4.0921 ZZXY= 0.0041 N-N= 6.751275479103D+02 E-N=-2.515419571584D+03 KE= 4.958033338554D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147638 29.026798 2 O -19.147627 29.026783 3 O -10.277423 15.889686 4 O -10.240726 15.887570 5 O -10.240547 15.896270 6 O -10.193958 15.895376 7 O -10.193930 15.886225 8 O -10.185454 15.874847 9 O -10.184628 15.888812 10 O -10.183849 15.882922 11 O -10.183654 15.889399 12 O -1.066400 2.259716 13 O -0.980056 2.722375 14 O -0.861535 1.371599 15 O -0.749156 1.541822 16 O -0.748111 1.508407 17 O -0.740318 1.544431 18 O -0.638086 1.724072 19 O -0.614194 1.554735 20 O -0.590721 1.503517 21 O -0.586754 1.470861 22 O -0.525117 0.984667 23 O -0.508010 1.065350 24 O -0.495022 1.515971 25 O -0.479253 1.456354 26 O -0.448414 1.108508 27 O -0.430750 1.554811 28 O -0.428844 1.401731 29 O -0.406574 1.371341 30 O -0.403551 1.311155 31 O -0.397134 1.177288 32 O -0.385162 1.203681 33 O -0.372627 1.538908 34 O -0.352633 1.601427 35 O -0.329324 2.134689 36 O -0.321984 1.646565 37 O -0.302648 1.509614 38 O -0.301905 1.546143 39 O -0.260830 1.627157 40 O -0.259825 2.131590 41 O -0.236961 1.768496 42 V 0.011857 1.423230 43 V 0.077405 0.945515 44 V 0.096181 1.103765 45 V 0.109632 1.075191 46 V 0.122964 1.951965 47 V 0.130586 1.238465 48 V 0.138370 1.343760 49 V 0.141289 1.025322 50 V 0.154957 1.156851 51 V 0.171054 1.262605 52 V 0.171105 1.660136 53 V 0.171817 1.353900 54 V 0.198244 2.054351 55 V 0.200769 1.223659 56 V 0.210026 1.422716 57 V 0.212932 1.702532 58 V 0.224730 1.707322 59 V 0.225751 1.204908 60 V 0.241475 1.600501 61 V 0.243926 1.642872 62 V 0.253017 1.648610 63 V 0.279768 1.702566 64 V 0.314246 2.572297 65 V 0.344470 1.867580 66 V 0.395222 2.122859 67 V 0.422566 2.116732 68 V 0.486223 1.664420 69 V 0.499959 1.951805 70 V 0.514786 1.787114 71 V 0.531332 1.877982 72 V 0.548069 2.567906 73 V 0.556629 2.002421 74 V 0.562647 2.261542 75 V 0.592810 2.311858 76 V 0.598842 2.406222 77 V 0.604350 2.359500 78 V 0.622756 2.207222 79 V 0.639532 2.525594 80 V 0.640693 2.277115 81 V 0.661571 2.342139 82 V 0.676345 2.523078 83 V 0.678801 2.650140 84 V 0.710296 2.396006 85 V 0.712872 2.251915 86 V 0.768168 2.260912 87 V 0.791155 2.058278 88 V 0.805277 2.667842 89 V 0.809796 2.234889 90 V 0.829279 2.505274 91 V 0.830119 2.669639 92 V 0.839627 2.729497 93 V 0.844209 2.728785 94 V 0.852918 2.491880 95 V 0.859829 2.571848 96 V 0.865712 2.696877 97 V 0.879989 2.626054 98 V 0.898056 2.562527 99 V 0.913454 2.659881 100 V 0.913668 2.391448 101 V 0.933535 2.691750 102 V 0.937575 2.787144 103 V 0.942142 2.781137 104 V 0.961617 2.412428 105 V 1.031098 2.556022 106 V 1.036618 2.761435 107 V 1.074068 2.327767 108 V 1.103343 2.818226 109 V 1.113307 3.133735 110 V 1.161675 2.395561 111 V 1.173702 2.571291 112 V 1.204103 2.572686 113 V 1.221990 2.318102 114 V 1.259537 2.509693 115 V 1.305551 2.580189 116 V 1.331867 2.540151 117 V 1.377103 2.968525 118 V 1.393690 2.869599 119 V 1.490034 2.675627 120 V 1.494299 2.633103 121 V 1.537454 2.718249 122 V 1.581881 2.733820 123 V 1.589746 2.703061 124 V 1.635968 2.843424 125 V 1.640514 2.938123 126 V 1.677457 2.901107 127 V 1.698039 2.990644 128 V 1.718225 3.021832 129 V 1.731169 2.966115 130 V 1.761467 3.076821 131 V 1.776067 3.023271 132 V 1.792743 3.070073 133 V 1.823304 3.323398 134 V 1.826960 3.009212 135 V 1.865774 3.321452 136 V 1.897126 3.230387 137 V 1.923850 3.305594 138 V 1.932200 3.385132 139 V 1.966410 3.813636 140 V 1.990858 3.477860 141 V 2.009032 3.688851 142 V 2.025338 3.448686 143 V 2.048514 3.456380 144 V 2.050596 3.711232 145 V 2.072604 3.502768 146 V 2.101563 3.515543 147 V 2.118504 3.565720 148 V 2.124785 3.541610 149 V 2.188169 3.443968 150 V 2.198805 3.723317 151 V 2.202707 3.985792 152 V 2.235980 3.746851 153 V 2.251544 3.643646 154 V 2.306387 3.762153 155 V 2.350937 3.728515 156 V 2.371597 3.810863 157 V 2.384941 3.778375 158 V 2.406272 3.737916 159 V 2.428252 3.970053 160 V 2.437771 3.883210 161 V 2.447236 3.881938 162 V 2.473040 3.927433 163 V 2.534522 3.958836 164 V 2.574832 4.025746 165 V 2.608694 4.255761 166 V 2.661707 4.187896 167 V 2.666865 4.142287 168 V 2.697130 4.224102 169 V 2.697303 4.170051 170 V 2.731028 4.242078 171 V 2.774316 4.458557 172 V 2.786586 4.314672 173 V 2.823448 4.367636 174 V 2.871903 4.586210 175 V 2.895147 4.661499 176 V 2.913269 4.624187 177 V 2.998313 4.599573 178 V 3.151953 5.081237 179 V 3.997418 10.765809 180 V 4.170965 10.159025 181 V 4.184501 10.552463 182 V 4.264430 10.283048 183 V 4.281449 10.292005 184 V 4.416726 10.680591 185 V 4.428300 10.553281 186 V 4.557114 10.557139 187 V 4.564978 10.641499 188 V 4.709426 11.103060 189 V 5.028407 12.111602 Total kinetic energy from orbitals= 4.958033338554D+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 0.002710689 -0.001802462 -0.004815960 2 6 -0.004556589 0.001291967 0.002553131 3 6 -0.004563056 -0.001298783 0.002543502 4 6 0.002721371 0.001808499 -0.004845282 5 6 -0.003394813 0.007554021 0.007579985 6 6 -0.003389666 -0.007548462 0.007561391 7 1 -0.000212825 0.008642783 -0.001026280 8 1 0.006959449 0.000394787 -0.003534086 9 1 0.006962067 -0.000395610 -0.003529850 10 1 -0.000221856 -0.008647718 -0.001007165 11 1 -0.003992919 -0.000771095 -0.004258841 12 1 0.005285524 0.001210497 -0.002940488 13 1 0.005289465 -0.001220720 -0.002945545 14 1 -0.003990976 0.000770158 -0.004248843 15 6 -0.012742186 -0.007437971 0.002761333 16 8 -0.003197573 0.013090483 0.004440130 17 6 0.018850459 -0.000010041 -0.023561922 18 6 -0.012793321 0.007461322 0.002843069 19 1 0.006804040 0.006244412 0.006265928 20 1 0.001343242 0.000004124 0.009524490 21 1 -0.007515078 0.000000941 -0.000006986 22 1 0.006816794 -0.006245840 0.006230445 23 8 -0.003172242 -0.013095291 0.004417843 ------------------------------------------------------------------- Cartesian Forces: Max 0.023561922 RMS 0.006549988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013085705 RMS 0.003038105 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23747 0.24149 Eigenvalues --- 0.25430 0.25784 0.27144 0.27710 0.27807 Eigenvalues --- 0.29933 0.32905 0.32906 0.32939 0.32945 Eigenvalues --- 0.33156 0.33158 0.33287 0.33289 0.33749 Eigenvalues --- 0.33782 0.36138 0.36215 0.36216 0.36261 Eigenvalues --- 0.39153 0.39357 0.50940 RFO step: Lambda=-7.82095910D-03 EMin= 3.62582284D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379190 RMS(Int)= 0.00060566 Iteration 2 RMS(Cart)= 0.00054597 RMS(Int)= 0.00029643 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 0.00117 0.00000 0.00193 0.00189 2.87003 R2 2.93054 -0.00018 0.00000 0.00113 0.00105 2.93159 R3 2.09217 -0.00864 0.00000 -0.02563 -0.02563 2.06654 R4 2.93619 -0.00192 0.00000 -0.00697 -0.00685 2.92934 R5 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R6 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R7 2.86815 0.00117 0.00000 0.00194 0.00190 2.87005 R8 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R9 2.93046 -0.00018 0.00000 0.00118 0.00110 2.93156 R10 2.09218 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R11 2.93621 -0.00192 0.00000 -0.00699 -0.00688 2.92933 R12 2.91804 0.00361 0.00000 0.01763 0.01739 2.93543 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.08778 -0.00609 0.00000 -0.01793 -0.01793 2.06985 R15 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R16 2.08548 -0.00561 0.00000 -0.01648 -0.01648 2.06900 R17 2.72821 -0.00481 0.00000 -0.01174 -0.01178 2.71643 R18 2.94336 -0.00465 0.00000 -0.01548 -0.01530 2.92805 R19 2.09160 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R20 2.71856 -0.01309 0.00000 -0.03319 -0.03306 2.68550 R21 2.07756 -0.00397 0.00000 -0.01150 -0.01150 2.06606 R22 2.07699 -0.00121 0.00000 -0.00349 -0.00349 2.07349 R23 2.71851 -0.01308 0.00000 -0.03319 -0.03305 2.68546 R24 2.09149 -0.00847 0.00000 -0.02511 -0.02511 2.06638 R25 2.72846 -0.00484 0.00000 -0.01184 -0.01188 2.71658 A1 1.87388 0.00149 0.00000 0.01248 0.01250 1.88639 A2 1.97483 -0.00102 0.00000 -0.01285 -0.01282 1.96201 A3 1.84541 0.00091 0.00000 0.01531 0.01533 1.86075 A4 1.93117 -0.00011 0.00000 0.00334 0.00323 1.93440 A5 1.90739 -0.00101 0.00000 -0.00726 -0.00728 1.90012 A6 1.92795 -0.00021 0.00000 -0.01015 -0.01018 1.91776 A7 1.99982 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A8 2.08004 0.00511 0.00000 0.03290 0.03292 2.11296 A9 2.20321 -0.00492 0.00000 -0.02699 -0.02696 2.17625 A10 1.99983 -0.00017 0.00000 -0.00583 -0.00589 1.99394 A11 2.20318 -0.00492 0.00000 -0.02697 -0.02695 2.17623 A12 2.08005 0.00511 0.00000 0.03288 0.03290 2.11296 A13 1.87388 0.00149 0.00000 0.01248 0.01251 1.88639 A14 1.97472 -0.00102 0.00000 -0.01278 -0.01275 1.96197 A15 1.84546 0.00091 0.00000 0.01531 0.01533 1.86079 A16 1.93127 -0.00011 0.00000 0.00328 0.00317 1.93445 A17 1.90735 -0.00101 0.00000 -0.00727 -0.00729 1.90006 A18 1.92794 -0.00021 0.00000 -0.01014 -0.01018 1.91776 A19 1.91980 -0.00144 0.00000 -0.01043 -0.01044 1.90936 A20 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89851 A21 1.90688 0.00013 0.00000 -0.00067 -0.00061 1.90627 A22 1.92927 0.00113 0.00000 0.00998 0.00990 1.93917 A23 1.93617 0.00126 0.00000 0.01247 0.01237 1.94854 A24 1.85906 -0.00024 0.00000 0.00184 0.00170 1.86076 A25 1.91984 -0.00144 0.00000 -0.01045 -0.01046 1.90937 A26 1.90688 0.00013 0.00000 -0.00068 -0.00061 1.90627 A27 1.91152 -0.00081 0.00000 -0.01306 -0.01303 1.89849 A28 1.93618 0.00126 0.00000 0.01247 0.01238 1.94855 A29 1.92930 0.00113 0.00000 0.00996 0.00988 1.93919 A30 1.85908 -0.00024 0.00000 0.00180 0.00167 1.86075 A31 1.95090 0.00336 0.00000 0.03596 0.03586 1.98676 A32 1.91449 0.00027 0.00000 -0.00340 -0.00354 1.91095 A33 1.95097 -0.00290 0.00000 -0.03695 -0.03835 1.91263 A34 1.83647 -0.00157 0.00000 -0.00053 -0.00070 1.83577 A35 1.81473 0.00220 0.00000 0.04211 0.04279 1.85752 A36 1.99147 -0.00098 0.00000 -0.03044 -0.03157 1.95990 A37 1.91069 -0.00020 0.00000 -0.00797 -0.00771 1.90298 A38 1.87350 0.00158 0.00000 0.02219 0.02149 1.89499 A39 1.91192 0.00109 0.00000 0.00981 0.00965 1.92157 A40 1.87071 0.00350 0.00000 0.01804 0.01778 1.88849 A41 2.01651 -0.00804 0.00000 -0.07551 -0.07544 1.94107 A42 1.87361 0.00158 0.00000 0.02214 0.02145 1.89506 A43 1.91190 0.00109 0.00000 0.00980 0.00964 1.92154 A44 1.91456 0.00027 0.00000 -0.00343 -0.00357 1.91099 A45 1.95105 -0.00290 0.00000 -0.03693 -0.03834 1.91271 A46 1.95072 0.00336 0.00000 0.03601 0.03591 1.98663 A47 1.99169 -0.00099 0.00000 -0.03058 -0.03171 1.95998 A48 1.83638 -0.00156 0.00000 -0.00048 -0.00064 1.83574 A49 1.81460 0.00220 0.00000 0.04219 0.04287 1.85747 A50 1.91070 -0.00019 0.00000 -0.00798 -0.00772 1.90298 D1 -1.00381 -0.00086 0.00000 -0.00804 -0.00812 -1.01194 D2 2.12256 -0.00018 0.00000 -0.00347 -0.00357 2.11898 D3 -3.13973 -0.00112 0.00000 -0.01280 -0.01269 3.13076 D4 -0.01336 -0.00044 0.00000 -0.00824 -0.00814 -0.02150 D5 1.03110 -0.00087 0.00000 -0.00297 -0.00274 1.02836 D6 -2.12572 -0.00019 0.00000 0.00159 0.00181 -2.12391 D7 0.95492 0.00015 0.00000 0.00565 0.00579 0.96071 D8 3.08420 0.00087 0.00000 0.01402 0.01406 3.09826 D9 -1.16882 0.00020 0.00000 0.00842 0.00842 -1.16040 D10 3.11771 -0.00019 0.00000 0.00010 0.00026 3.11797 D11 -1.03619 0.00053 0.00000 0.00847 0.00853 -1.02767 D12 0.99397 -0.00015 0.00000 0.00287 0.00289 0.99686 D13 -1.03882 -0.00120 0.00000 -0.01520 -0.01512 -1.05395 D14 1.09046 -0.00048 0.00000 -0.00683 -0.00686 1.08360 D15 3.12062 -0.00115 0.00000 -0.01244 -0.01249 3.10813 D16 -3.00674 0.00027 0.00000 -0.01820 -0.01841 -3.02515 D17 -0.97667 0.00051 0.00000 0.00049 0.00035 -0.97632 D18 1.25033 -0.00278 0.00000 -0.07033 -0.06984 1.18050 D19 -0.99465 0.00199 0.00000 0.00080 0.00065 -0.99401 D20 1.03541 0.00224 0.00000 0.01949 0.01941 1.05482 D21 -3.02077 -0.00106 0.00000 -0.05133 -0.05078 -3.07154 D22 1.13394 0.00106 0.00000 -0.00635 -0.00650 1.12743 D23 -3.11918 0.00130 0.00000 0.01234 0.01226 -3.10692 D24 -0.89218 -0.00199 0.00000 -0.05849 -0.05793 -0.95010 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D26 3.12521 0.00084 0.00000 0.00549 0.00528 3.13050 D27 -3.12509 -0.00084 0.00000 -0.00556 -0.00535 -3.13044 D28 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00003 D29 1.00385 0.00086 0.00000 0.00798 0.00807 1.01192 D30 3.13984 0.00112 0.00000 0.01272 0.01261 -3.13074 D31 -1.03103 0.00087 0.00000 0.00293 0.00270 -1.02833 D32 -2.12259 0.00018 0.00000 0.00349 0.00360 -2.11899 D33 0.01339 0.00044 0.00000 0.00823 0.00814 0.02153 D34 2.12571 0.00019 0.00000 -0.00155 -0.00177 2.12394 D35 -0.95503 -0.00015 0.00000 -0.00557 -0.00571 -0.96074 D36 1.16871 -0.00019 0.00000 -0.00835 -0.00836 1.16036 D37 -3.08428 -0.00087 0.00000 -0.01395 -0.01398 -3.09827 D38 -3.11776 0.00019 0.00000 -0.00007 -0.00023 -3.11798 D39 -0.99401 0.00015 0.00000 -0.00286 -0.00287 -0.99689 D40 1.03618 -0.00053 0.00000 -0.00845 -0.00850 1.02768 D41 1.03873 0.00120 0.00000 0.01528 0.01520 1.05393 D42 -3.12070 0.00115 0.00000 0.01250 0.01255 -3.10816 D43 -1.09051 0.00048 0.00000 0.00690 0.00692 -1.08359 D44 0.97641 -0.00051 0.00000 -0.00046 -0.00031 0.97609 D45 -1.25100 0.00279 0.00000 0.07059 0.07009 -1.18090 D46 3.00630 -0.00026 0.00000 0.01831 0.01853 3.02483 D47 -1.03568 -0.00224 0.00000 -0.01945 -0.01937 -1.05505 D48 3.02010 0.00106 0.00000 0.05159 0.05104 3.07114 D49 0.99421 -0.00199 0.00000 -0.00069 -0.00053 0.99368 D50 3.11881 -0.00130 0.00000 -0.01222 -0.01214 3.10667 D51 0.89140 0.00201 0.00000 0.05883 0.05827 0.94967 D52 -1.13449 -0.00105 0.00000 0.00655 0.00670 -1.12779 D53 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D54 -2.11171 -0.00003 0.00000 -0.00041 -0.00034 -2.11205 D55 2.11319 -0.00123 0.00000 -0.01676 -0.01680 2.09639 D56 -2.11311 0.00123 0.00000 0.01674 0.01678 -2.09634 D57 2.05828 0.00121 0.00000 0.01637 0.01648 2.07477 D58 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D59 2.11183 0.00002 0.00000 0.00034 0.00027 2.11210 D60 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00002 D61 -2.05824 -0.00121 0.00000 -0.01637 -0.01648 -2.07473 D62 1.88072 0.00143 0.00000 0.01808 0.01814 1.89887 D63 -0.19618 0.00027 0.00000 0.00334 0.00320 -0.19298 D64 -2.29504 0.00107 0.00000 0.01855 0.01938 -2.27565 D65 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D66 2.20471 -0.00443 0.00000 -0.07599 -0.07566 2.12905 D67 -2.10069 -0.00322 0.00000 -0.04061 -0.04045 -2.14113 D68 2.10125 0.00322 0.00000 0.04049 0.04033 2.14158 D69 -1.97740 -0.00121 0.00000 -0.03548 -0.03531 -2.01270 D70 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 D71 -2.20404 0.00443 0.00000 0.07581 0.07547 -2.12857 D72 0.00050 0.00000 0.00000 -0.00017 -0.00016 0.00033 D73 1.97829 0.00121 0.00000 0.03522 0.03505 2.01334 D74 2.33024 0.00478 0.00000 0.04384 0.04428 2.37452 D75 -1.75094 -0.00344 0.00000 -0.02882 -0.02894 -1.77989 D76 0.32205 0.00047 0.00000 -0.00139 -0.00120 0.32084 D77 -0.32177 -0.00048 0.00000 0.00132 0.00114 -0.32063 D78 -2.32989 -0.00479 0.00000 -0.04394 -0.04437 -2.37427 D79 1.75123 0.00344 0.00000 0.02876 0.02888 1.78012 D80 -1.88131 -0.00143 0.00000 -0.01794 -0.01800 -1.89931 D81 0.19553 -0.00027 0.00000 -0.00318 -0.00304 0.19249 D82 2.29453 -0.00108 0.00000 -0.01849 -0.01932 2.27521 Item Value Threshold Converged? Maximum Force 0.013086 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.132910 0.001800 NO RMS Displacement 0.023832 0.001200 NO Predicted change in Energy=-4.212717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793708 -1.291981 -0.024985 2 6 0 2.021915 -0.668750 -0.665062 3 6 0 2.022053 0.667839 -0.665616 4 6 0 0.793995 1.291884 -0.026020 5 6 0 0.697546 0.777248 1.434261 6 6 0 0.697344 -0.776113 1.434885 7 1 0 0.819466 -2.384948 -0.050352 8 1 0 2.818946 -1.287559 -1.068859 9 1 0 2.819209 1.286135 -1.069949 10 1 0 0.820025 2.384822 -0.052343 11 1 0 1.545486 1.171629 2.003641 12 1 0 -0.207932 -1.179803 1.900965 13 1 0 -0.207623 1.181532 1.900035 14 1 0 1.545164 -1.170269 2.004599 15 6 0 -0.431665 -0.774972 -0.821284 16 8 0 -1.696152 -1.151138 -0.250404 17 6 0 -2.312428 0.000194 0.310115 18 6 0 -0.431552 0.774488 -0.821791 19 1 0 -0.413247 -1.190130 -1.832728 20 1 0 -3.369469 0.000235 0.030830 21 1 0 -2.189838 0.000363 1.400491 22 1 0 -0.413410 1.189057 -1.833473 23 8 0 -1.695889 1.151191 -0.250741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518752 0.000000 3 C 2.400028 1.336589 0.000000 4 C 2.583865 2.400052 1.518763 0.000000 5 C 2.533842 2.872633 2.485111 1.551314 0.000000 6 C 1.551331 2.485115 2.872622 2.533810 1.553360 7 H 1.093564 2.183824 3.338304 3.677001 3.495486 8 H 2.278438 1.086846 2.149703 3.441143 3.876774 9 H 3.441117 2.149695 1.086845 2.278445 3.321369 10 H 3.676999 3.338303 2.183805 1.093565 2.193009 11 H 3.278699 3.276577 2.757871 2.167654 1.094866 12 H 2.173742 3.437716 3.869619 3.290344 2.206297 13 H 3.290385 3.869639 3.437718 2.173731 1.095318 14 H 2.167651 2.757880 3.276601 3.278699 2.199219 15 C 1.550139 2.460842 2.850731 2.531122 2.961754 16 O 2.504007 3.772089 4.160063 3.495645 3.505218 17 C 3.380842 4.492770 4.492830 3.381022 3.305671 18 C 2.531098 2.850789 2.460882 1.550133 2.522823 19 H 2.176017 2.750507 3.277938 3.298790 3.972109 20 H 4.359470 5.477118 5.477156 4.359589 4.371953 21 H 3.550166 4.738468 4.738602 3.550524 2.990263 22 H 3.298987 3.278329 2.750825 2.176071 3.475902 23 O 3.495447 4.160037 3.772114 2.503960 2.950863 6 7 8 9 10 6 C 0.000000 7 H 2.192988 0.000000 8 H 3.321371 2.497907 0.000000 9 H 3.876773 4.302953 2.573694 0.000000 10 H 3.495484 4.769770 4.302948 2.497873 0.000000 11 H 2.199210 4.170759 4.136370 3.329030 2.495035 12 H 1.095318 2.513079 4.241870 4.906197 4.192691 13 H 2.206287 4.192697 4.906206 4.241870 2.513115 14 H 1.094866 2.494977 3.329027 4.136418 4.170792 15 C 2.522888 2.179837 3.300077 3.857224 3.484580 16 O 2.951214 2.809028 4.590706 5.196194 4.344351 17 C 3.305524 3.953176 5.467255 5.467350 3.953491 18 C 2.961647 3.484565 3.857306 3.300122 2.179833 19 H 3.475935 2.474679 3.322658 4.142763 4.179834 20 H 4.371848 4.821085 6.415933 6.415994 4.821311 21 H 2.989969 4.104944 5.730999 5.731216 4.105563 22 H 3.972132 4.180074 4.143234 3.322983 2.474599 23 O 3.504768 4.344127 5.196205 4.590797 2.809098 11 12 13 14 15 11 H 0.000000 12 H 2.935004 0.000000 13 H 1.756195 2.361335 0.000000 14 H 2.341898 1.756183 2.934990 0.000000 15 C 3.959619 2.761266 3.359120 3.471272 0.000000 16 O 4.580849 2.616105 3.504491 3.948611 1.437474 17 C 4.373075 2.890000 2.890262 4.372902 2.327706 18 C 3.471233 3.358967 2.761189 3.959541 1.549460 19 H 4.912460 3.739349 4.427255 4.308230 1.093487 20 H 5.424106 3.858135 3.858324 5.423971 3.155588 21 H 3.960845 2.360342 2.360907 3.960501 2.937448 22 H 4.308250 4.427160 3.739183 4.912558 2.209586 23 O 3.948311 3.503910 2.615664 4.580410 2.373581 16 17 18 19 20 16 O 0.000000 17 C 1.421106 0.000000 18 C 2.373548 2.327754 0.000000 19 H 2.037429 3.100893 2.209537 0.000000 20 H 2.050547 1.093314 3.155596 3.691756 0.000000 21 H 2.072470 1.097246 2.937580 3.876501 1.807623 22 H 3.102910 3.100747 1.093480 2.379187 3.691505 23 O 2.302329 1.421082 1.437551 3.103166 2.050574 21 22 23 21 H 0.000000 22 H 3.876495 0.000000 23 O 2.072428 2.037456 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 -0.799414 1.291958 -0.028043 2 6 0 -2.027598 0.668682 -0.668120 3 6 0 -2.027688 -0.667907 -0.668674 4 6 0 -0.799607 -1.291907 -0.029078 5 6 0 -0.703176 -0.777267 1.431204 6 6 0 -0.703032 0.776093 1.431828 7 1 0 -0.825212 2.384924 -0.053410 8 1 0 -2.824652 1.287461 -1.071917 9 1 0 -2.824821 -1.286232 -1.073007 10 1 0 -0.825597 -2.384846 -0.055401 11 1 0 -1.551102 -1.171680 2.000583 12 1 0 0.202230 1.179816 1.897908 13 1 0 0.202007 -1.181519 1.896978 14 1 0 -1.550866 1.170218 2.001541 15 6 0 0.425977 0.774993 -0.824342 16 8 0 1.690450 1.151206 -0.253461 17 6 0 2.306769 -0.000103 0.307058 18 6 0 0.425921 -0.774466 -0.824848 19 1 0 0.407544 1.190151 -1.835786 20 1 0 3.363809 -0.000105 0.027773 21 1 0 2.184179 -0.000277 1.397433 22 1 0 0.407795 -1.189036 -1.836530 23 8 0 1.690272 -1.151123 -0.253798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131843 1.1749736 1.0760882 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 675.8610226150 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000140 -0.000017 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) = -500.584502187 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000833692 -0.000367070 -0.001039388 2 6 -0.002331970 -0.003879463 0.000511203 3 6 -0.002332389 0.003880842 0.000504919 4 6 0.000838369 0.000364478 -0.001053989 5 6 0.000470781 0.000850009 0.001462835 6 6 0.000470368 -0.000852199 0.001455045 7 1 -0.000144427 -0.000327600 0.000205511 8 1 0.000591876 0.000880552 -0.000154505 9 1 0.000592154 -0.000879660 -0.000151991 10 1 -0.000145968 0.000327324 0.000210247 11 1 0.000096371 -0.000523178 0.000123082 12 1 -0.000182667 0.000444572 -0.000571465 13 1 -0.000181794 -0.000444885 -0.000572499 14 1 0.000096502 0.000524268 0.000124088 15 6 -0.004559788 -0.002776676 0.001405046 16 8 0.002368145 0.005038411 0.000437637 17 6 0.008432311 -0.000009089 -0.007947560 18 6 -0.004589333 0.002792249 0.001431379 19 1 0.000656063 0.000465324 -0.000631361 20 1 -0.002141626 0.000001737 0.001959259 21 1 -0.001889591 -0.000000689 0.002512561 22 1 0.000662400 -0.000468927 -0.000636379 23 8 0.002390521 -0.005040331 0.000416325 ------------------------------------------------------------------- Cartesian Forces: Max 0.008432311 RMS 0.002201489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005111787 RMS 0.000930403 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= -4.32D-03 DEPred=-4.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6669D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08831 0.09160 0.10046 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23702 0.24190 Eigenvalues --- 0.25246 0.25773 0.27140 0.27757 0.27793 Eigenvalues --- 0.29955 0.32052 0.32905 0.32924 0.32942 Eigenvalues --- 0.33108 0.33157 0.33251 0.33288 0.33749 Eigenvalues --- 0.34369 0.35004 0.36134 0.36216 0.36266 Eigenvalues --- 0.39357 0.39456 0.51662 RFO step: Lambda=-5.91366729D-04 EMin= 3.65436349D-03 Quartic linear search produced a step of 0.10645. Iteration 1 RMS(Cart)= 0.00892882 RMS(Int)= 0.00009045 Iteration 2 RMS(Cart)= 0.00007455 RMS(Int)= 0.00004025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87003 -0.00170 0.00020 -0.00623 -0.00603 2.86399 R2 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R3 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06569 R4 2.92934 -0.00013 -0.00073 -0.00003 -0.00075 2.92859 R5 2.52579 0.00265 -0.00110 0.00542 0.00431 2.53010 R6 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R7 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R8 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R9 2.93156 0.00115 0.00012 0.00436 0.00446 2.93602 R10 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06568 R11 2.92933 -0.00013 -0.00073 -0.00004 -0.00076 2.92857 R12 2.93543 0.00055 0.00185 0.00093 0.00274 2.93816 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00140 2.06759 R14 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R15 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R16 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06760 R17 2.71643 -0.00509 -0.00125 -0.01352 -0.01479 2.70164 R18 2.92805 0.00058 -0.00163 0.00646 0.00482 2.93288 R19 2.06639 0.00042 -0.00268 0.00220 -0.00049 2.06590 R20 2.68550 -0.00403 -0.00352 -0.01166 -0.01514 2.67036 R21 2.06606 0.00157 -0.00122 0.00550 0.00428 2.07034 R22 2.07349 0.00229 -0.00037 0.00758 0.00721 2.08070 R23 2.68546 -0.00401 -0.00352 -0.01163 -0.01511 2.67034 R24 2.06638 0.00042 -0.00267 0.00220 -0.00047 2.06591 R25 2.71658 -0.00511 -0.00127 -0.01360 -0.01488 2.70170 A1 1.88639 0.00004 0.00133 -0.00065 0.00069 1.88707 A2 1.96201 0.00033 -0.00136 0.00447 0.00311 1.96512 A3 1.86075 -0.00064 0.00163 -0.00655 -0.00492 1.85583 A4 1.93440 -0.00006 0.00034 -0.00006 0.00027 1.93466 A5 1.90012 0.00007 -0.00077 0.00005 -0.00072 1.89939 A6 1.91776 0.00023 -0.00108 0.00236 0.00128 1.91904 A7 1.99393 0.00013 -0.00063 0.00298 0.00234 1.99627 A8 2.11296 0.00102 0.00350 0.00497 0.00847 2.12143 A9 2.17625 -0.00116 -0.00287 -0.00800 -0.01088 2.16537 A10 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A11 2.17623 -0.00116 -0.00287 -0.00799 -0.01086 2.16537 A12 2.11296 0.00102 0.00350 0.00497 0.00846 2.12142 A13 1.88639 0.00004 0.00133 -0.00065 0.00068 1.88707 A14 1.96197 0.00033 -0.00136 0.00449 0.00314 1.96511 A15 1.86079 -0.00064 0.00163 -0.00656 -0.00494 1.85585 A16 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93467 A17 1.90006 0.00007 -0.00078 0.00008 -0.00070 1.89937 A18 1.91776 0.00023 -0.00108 0.00237 0.00129 1.91905 A19 1.90936 0.00011 -0.00111 0.00218 0.00106 1.91042 A20 1.89851 0.00036 -0.00139 0.00607 0.00468 1.90319 A21 1.90627 -0.00025 -0.00006 -0.00452 -0.00459 1.90169 A22 1.93917 -0.00030 0.00105 -0.00283 -0.00180 1.93738 A23 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A24 1.86076 0.00028 0.00018 0.00471 0.00488 1.86564 A25 1.90937 0.00012 -0.00111 0.00216 0.00105 1.91042 A26 1.90627 -0.00025 -0.00007 -0.00451 -0.00458 1.90169 A27 1.89849 0.00036 -0.00139 0.00608 0.00470 1.90319 A28 1.94855 -0.00018 0.00132 -0.00537 -0.00407 1.94449 A29 1.93919 -0.00030 0.00105 -0.00284 -0.00180 1.93738 A30 1.86075 0.00028 0.00018 0.00471 0.00488 1.86562 A31 1.98676 -0.00027 0.00382 -0.00716 -0.00335 1.98342 A32 1.91095 0.00026 -0.00038 0.00171 0.00131 1.91227 A33 1.91263 0.00002 -0.00408 0.00250 -0.00175 1.91087 A34 1.83577 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A35 1.85752 0.00068 0.00455 0.00816 0.01280 1.87032 A36 1.95990 -0.00020 -0.00336 -0.00298 -0.00645 1.95345 A37 1.90298 -0.00003 -0.00082 -0.00120 -0.00198 1.90100 A38 1.89499 0.00030 0.00229 0.00482 0.00697 1.90196 A39 1.92157 0.00034 0.00103 0.00508 0.00605 1.92763 A40 1.88849 0.00107 0.00189 0.00315 0.00498 1.89347 A41 1.94107 -0.00226 -0.00803 -0.02231 -0.03032 1.91074 A42 1.89506 0.00030 0.00228 0.00481 0.00695 1.90201 A43 1.92154 0.00034 0.00103 0.00510 0.00607 1.92761 A44 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A45 1.91271 0.00002 -0.00408 0.00247 -0.00178 1.91094 A46 1.98663 -0.00027 0.00382 -0.00712 -0.00330 1.98333 A47 1.95998 -0.00020 -0.00338 -0.00304 -0.00652 1.95346 A48 1.83574 -0.00052 -0.00007 -0.00252 -0.00263 1.83310 A49 1.85747 0.00068 0.00456 0.00820 0.01285 1.87032 A50 1.90298 -0.00003 -0.00082 -0.00119 -0.00198 1.90100 D1 -1.01194 0.00027 -0.00086 0.00430 0.00343 -1.00851 D2 2.11898 0.00011 -0.00038 -0.00189 -0.00230 2.11668 D3 3.13076 0.00010 -0.00135 0.00190 0.00057 3.13133 D4 -0.02150 -0.00006 -0.00087 -0.00428 -0.00516 -0.02666 D5 1.02836 0.00004 -0.00029 0.00064 0.00039 1.02874 D6 -2.12391 -0.00012 0.00019 -0.00554 -0.00534 -2.12925 D7 0.96071 -0.00027 0.00062 -0.00465 -0.00402 0.95669 D8 3.09826 -0.00058 0.00150 -0.01279 -0.01129 3.08697 D9 -1.16040 -0.00019 0.00090 -0.00629 -0.00540 -1.16580 D10 3.11797 0.00014 0.00003 0.00046 0.00051 3.11848 D11 -1.02767 -0.00018 0.00091 -0.00768 -0.00676 -1.03443 D12 0.99686 0.00021 0.00031 -0.00117 -0.00087 0.99599 D13 -1.05395 0.00043 -0.00161 0.00339 0.00179 -1.05215 D14 1.08360 0.00012 -0.00073 -0.00475 -0.00548 1.07813 D15 3.10813 0.00051 -0.00133 0.00176 0.00042 3.10855 D16 -3.02515 0.00057 -0.00196 0.00711 0.00513 -3.02002 D17 -0.97632 -0.00008 0.00004 0.00058 0.00059 -0.97573 D18 1.18050 -0.00014 -0.00743 -0.00037 -0.00775 1.17275 D19 -0.99401 0.00031 0.00007 0.00291 0.00298 -0.99103 D20 1.05482 -0.00034 0.00207 -0.00362 -0.00156 1.05326 D21 -3.07154 -0.00039 -0.00541 -0.00457 -0.00990 -3.08145 D22 1.12743 0.00043 -0.00069 0.00434 0.00365 1.13108 D23 -3.10692 -0.00023 0.00130 -0.00218 -0.00090 -3.10782 D24 -0.95010 -0.00028 -0.00617 -0.00313 -0.00924 -0.95934 D25 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D26 3.13050 -0.00015 0.00056 -0.00637 -0.00579 3.12471 D27 -3.13044 0.00015 -0.00057 0.00633 0.00573 -3.12471 D28 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D29 1.01192 -0.00027 0.00086 -0.00428 -0.00342 1.00850 D30 -3.13074 -0.00010 0.00134 -0.00193 -0.00060 -3.13135 D31 -1.02833 -0.00004 0.00029 -0.00065 -0.00040 -1.02873 D32 -2.11899 -0.00010 0.00038 0.00191 0.00232 -2.11667 D33 0.02153 0.00006 0.00087 0.00427 0.00514 0.02667 D34 2.12394 0.00012 -0.00019 0.00554 0.00534 2.12928 D35 -0.96074 0.00027 -0.00061 0.00466 0.00404 -0.95670 D36 1.16036 0.00019 -0.00089 0.00630 0.00542 1.16577 D37 -3.09827 0.00058 -0.00149 0.01279 0.01130 -3.08697 D38 -3.11798 -0.00014 -0.00002 -0.00046 -0.00049 -3.11848 D39 -0.99689 -0.00021 -0.00031 0.00118 0.00088 -0.99601 D40 1.02768 0.00018 -0.00091 0.00768 0.00676 1.03444 D41 1.05393 -0.00043 0.00162 -0.00339 -0.00178 1.05215 D42 -3.10816 -0.00051 0.00134 -0.00175 -0.00041 -3.10856 D43 -1.08359 -0.00012 0.00074 0.00474 0.00547 -1.07812 D44 0.97609 0.00008 -0.00003 -0.00044 -0.00045 0.97564 D45 -1.18090 0.00014 0.00746 0.00059 0.00800 -1.17290 D46 3.02483 -0.00057 0.00197 -0.00694 -0.00495 3.01987 D47 -1.05505 0.00034 -0.00206 0.00375 0.00170 -1.05335 D48 3.07114 0.00040 0.00543 0.00479 0.01016 3.08130 D49 0.99368 -0.00031 -0.00006 -0.00274 -0.00280 0.99088 D50 3.10667 0.00023 -0.00129 0.00234 0.00106 3.10773 D51 0.94967 0.00028 0.00620 0.00338 0.00952 0.95919 D52 -1.12779 -0.00042 0.00071 -0.00415 -0.00343 -1.13122 D53 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D54 -2.11205 0.00036 -0.00004 0.00768 0.00765 -2.10440 D55 2.09639 0.00033 -0.00179 0.00717 0.00537 2.10177 D56 -2.09634 -0.00033 0.00179 -0.00719 -0.00540 -2.10173 D57 2.07477 0.00003 0.00175 0.00050 0.00227 2.07704 D58 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D59 2.11210 -0.00036 0.00003 -0.00771 -0.00768 2.10442 D60 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D61 -2.07473 -0.00003 -0.00175 -0.00052 -0.00229 -2.07701 D62 1.89887 -0.00016 0.00193 -0.01012 -0.00815 1.89072 D63 -0.19298 0.00002 0.00034 -0.00648 -0.00613 -0.19911 D64 -2.27565 0.00018 0.00206 -0.00571 -0.00353 -2.27918 D65 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00006 D66 2.12905 0.00008 -0.00805 0.00222 -0.00580 2.12325 D67 -2.14113 0.00049 -0.00431 0.00899 0.00471 -2.13643 D68 2.14158 -0.00049 0.00429 -0.00921 -0.00493 2.13665 D69 -2.01270 -0.00041 -0.00376 -0.00691 -0.01065 -2.02335 D70 0.00030 0.00000 -0.00001 -0.00013 -0.00014 0.00016 D71 -2.12857 -0.00008 0.00803 -0.00245 0.00554 -2.12303 D72 0.00033 0.00000 -0.00002 -0.00016 -0.00017 0.00016 D73 2.01334 0.00041 0.00373 0.00662 0.01033 2.02367 D74 2.37452 0.00137 0.00471 0.02220 0.02701 2.40153 D75 -1.77989 -0.00102 -0.00308 0.00092 -0.00220 -1.78209 D76 0.32084 0.00026 -0.00013 0.01211 0.01203 0.33287 D77 -0.32063 -0.00026 0.00012 -0.01220 -0.01213 -0.33276 D78 -2.37427 -0.00137 -0.00472 -0.02231 -0.02712 -2.40139 D79 1.78012 0.00102 0.00307 -0.00103 0.00209 1.78221 D80 -1.89931 0.00016 -0.00192 0.01031 0.00836 -1.89094 D81 0.19249 -0.00002 -0.00032 0.00669 0.00636 0.19885 D82 2.27521 -0.00018 -0.00206 0.00589 0.00371 2.27893 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.059527 0.001800 NO RMS Displacement 0.008943 0.001200 NO Predicted change in Energy=-3.407118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790673 -1.295042 -0.026269 2 6 0 2.014074 -0.669861 -0.666081 3 6 0 2.014195 0.669011 -0.666613 4 6 0 0.790914 1.294925 -0.027285 5 6 0 0.691656 0.777929 1.434483 6 6 0 0.691500 -0.776879 1.435091 7 1 0 0.815924 -2.387589 -0.050770 8 1 0 2.819287 -1.279251 -1.069683 9 1 0 2.819520 1.277938 -1.070690 10 1 0 0.816380 2.387447 -0.052651 11 1 0 1.535452 1.170232 2.009994 12 1 0 -0.218644 -1.176036 1.892790 13 1 0 -0.218408 1.177615 1.891872 14 1 0 1.535206 -1.168907 2.010924 15 6 0 -0.431931 -0.776265 -0.824902 16 8 0 -1.689019 -1.146695 -0.253583 17 6 0 -2.291768 0.000263 0.310346 18 6 0 -0.431807 0.775746 -0.825459 19 1 0 -0.405372 -1.184827 -1.838569 20 1 0 -3.358903 0.000281 0.062330 21 1 0 -2.169157 0.000553 1.404559 22 1 0 -0.405345 1.183584 -1.839424 23 8 0 -1.688775 1.146781 -0.254195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515559 0.000000 3 C 2.400947 1.338872 0.000000 4 C 2.589967 2.400951 1.515561 0.000000 5 C 2.537875 2.873545 2.485071 1.553674 0.000000 6 C 1.553674 2.485071 2.873548 2.537873 1.554809 7 H 1.093114 2.182834 3.340347 3.682674 3.498847 8 H 2.281279 1.087483 2.146244 3.439080 3.876810 9 H 3.439078 2.146246 1.087483 2.281277 3.324711 10 H 3.682673 3.340344 2.182827 1.093113 2.194919 11 H 3.283084 3.282743 2.764894 2.172646 1.094124 12 H 2.171560 3.433521 3.865270 3.288091 2.203786 13 H 3.288091 3.865265 3.433517 2.171556 1.094153 14 H 2.172647 2.764909 3.282770 3.283099 2.198644 15 C 1.549743 2.453463 2.845594 2.534042 2.963576 16 O 2.494504 3.756385 4.145018 3.487519 3.495907 17 C 3.360441 4.465731 4.465757 3.360516 3.281656 18 C 2.534033 2.845613 2.453477 1.549734 2.523789 19 H 2.174190 2.737450 3.265654 3.295606 3.970989 20 H 4.347952 5.463383 5.463400 4.348001 4.346788 21 H 3.533614 4.715552 4.715615 3.533779 2.964702 22 H 3.295690 3.265820 2.737598 2.174231 3.476555 23 O 3.487421 4.144988 3.756373 2.494452 2.941791 6 7 8 9 10 6 C 0.000000 7 H 2.194915 0.000000 8 H 3.324718 2.506005 0.000000 9 H 3.876813 4.300085 2.557190 0.000000 10 H 3.498847 4.775037 4.300077 2.505989 0.000000 11 H 2.198639 4.174035 4.139156 3.339317 2.500635 12 H 1.094156 2.513089 4.244517 4.902514 4.189800 13 H 2.203777 4.189795 4.902509 4.244507 2.513095 14 H 1.094125 2.500627 3.339338 4.139186 4.174052 15 C 2.523820 2.180089 3.298989 3.853841 3.487653 16 O 2.941982 2.802800 4.583494 5.183960 4.336769 17 C 3.281599 3.935733 5.446514 5.446556 3.935860 18 C 2.963537 3.487645 3.853864 3.299009 2.180088 19 H 3.476550 2.476777 3.316402 4.129743 4.176521 20 H 4.346748 4.810810 6.410045 6.410074 4.810901 21 H 2.964573 4.090466 5.713523 5.713621 4.090740 22 H 3.971012 4.176609 4.129928 3.316566 2.476784 23 O 3.495693 4.336666 5.183944 4.583512 2.802798 11 12 13 14 15 11 H 0.000000 12 H 2.931820 0.000000 13 H 1.757850 2.353651 0.000000 14 H 2.339140 1.757839 2.931809 0.000000 15 C 3.961828 2.755205 3.353222 3.473572 0.000000 16 O 4.570465 2.601880 3.488280 3.940066 1.429649 17 C 4.348016 2.861058 2.861154 4.347949 2.313175 18 C 3.473546 3.353173 2.755163 3.961804 1.552011 19 H 4.911674 3.736039 4.419534 4.310997 1.093230 20 H 5.396007 3.820409 3.820477 5.395954 3.155530 21 H 3.931772 2.329642 2.329886 3.931618 2.931194 22 H 4.311019 4.419512 3.735980 4.911734 2.207027 23 O 3.939891 3.488023 2.601640 4.570255 2.367165 16 17 18 19 20 16 O 0.000000 17 C 1.413095 0.000000 18 C 2.367152 2.313197 0.000000 19 H 2.039948 3.095281 2.207020 0.000000 20 H 2.050333 1.095577 3.155536 3.706919 0.000000 21 H 2.072715 1.101061 2.931261 3.877363 1.793620 22 H 3.097243 3.095214 1.093232 2.368411 3.706802 23 O 2.293477 1.413085 1.429678 3.097380 2.050360 21 22 23 21 H 0.000000 22 H 3.877373 0.000000 23 O 2.072696 2.039975 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 -0.796041 1.294995 -0.027569 2 6 0 -2.020077 0.669579 -0.665934 3 6 0 -2.020118 -0.669293 -0.666126 4 6 0 -0.796126 -1.294972 -0.027927 5 6 0 -0.695361 -0.777599 1.433605 6 6 0 -0.695299 0.777210 1.433818 7 1 0 -0.821384 2.387535 -0.052320 8 1 0 -2.825751 1.278818 -1.068842 9 1 0 -2.825831 -1.278372 -1.069200 10 1 0 -0.821554 -2.387502 -0.052989 11 1 0 -1.538527 -1.169807 2.010103 12 1 0 0.215303 1.176537 1.890457 13 1 0 0.215209 -1.177114 1.890136 14 1 0 -1.538421 1.169333 2.010439 15 6 0 0.425752 0.776089 -0.827356 16 8 0 1.683419 1.146740 -0.257456 17 6 0 2.286831 -0.000039 0.306130 18 6 0 0.425722 -0.775922 -0.827520 19 1 0 0.398101 1.184393 -1.841099 20 1 0 3.353704 -0.000055 0.056991 21 1 0 2.165372 -0.000058 1.400471 22 1 0 0.398217 -1.184019 -1.841353 23 8 0 1.683313 -1.146736 -0.257485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115949 1.1830125 1.0837181 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 677.1208294627 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000697 -0.000011 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) = -500.584850576 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.001108216 0.000593477 -0.000407677 2 6 0.000027388 -0.001066710 0.000233323 3 6 0.000027308 0.001067486 0.000232676 4 6 0.001112068 -0.000596280 -0.000410252 5 6 0.000143701 -0.000260405 -0.000117943 6 6 0.000142858 0.000258382 -0.000118066 7 1 -0.000148804 -0.000602812 0.000172036 8 1 -0.000187888 0.000434387 0.000045135 9 1 -0.000188015 -0.000434957 0.000045265 10 1 -0.000149635 0.000603528 0.000172437 11 1 0.000316502 -0.000007213 0.000061009 12 1 -0.000334242 -0.000113057 0.000194222 13 1 -0.000334727 0.000114622 0.000194991 14 1 0.000316738 0.000008036 0.000060423 15 6 -0.000798518 -0.001267221 0.000972294 16 8 0.000545782 0.001252027 -0.000654916 17 6 -0.000275307 -0.000004655 -0.000578748 18 6 -0.000812898 0.001272262 0.000980129 19 1 -0.000136215 -0.000281382 -0.000622740 20 1 -0.000830629 0.000001875 0.000010255 21 1 0.000038556 0.000000020 0.000822745 22 1 -0.000133425 0.000281432 -0.000620781 23 8 0.000551184 -0.001252842 -0.000665816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272262 RMS 0.000560832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000835887 RMS 0.000281339 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= -3.48D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5479D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08765 0.08870 0.10195 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20781 0.23679 0.24185 Eigenvalues --- 0.25478 0.25782 0.27276 0.27763 0.27805 Eigenvalues --- 0.30068 0.32621 0.32905 0.32939 0.32943 Eigenvalues --- 0.33110 0.33157 0.33254 0.33288 0.33744 Eigenvalues --- 0.34291 0.35730 0.36098 0.36216 0.36761 Eigenvalues --- 0.38178 0.39337 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62855461D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02941 -0.02941 Iteration 1 RMS(Cart)= 0.00477864 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R2 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R3 2.06569 0.00060 -0.00003 0.00159 0.00156 2.06725 R4 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R5 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R6 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R7 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R8 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R9 2.93602 0.00016 0.00013 0.00072 0.00085 2.93686 R10 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R11 2.92857 0.00083 -0.00002 0.00295 0.00293 2.93150 R12 2.93816 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R15 2.06766 0.00040 -0.00006 0.00098 0.00091 2.06857 R16 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R17 2.70164 -0.00041 -0.00043 -0.00190 -0.00234 2.69931 R18 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R19 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R20 2.67036 -0.00015 -0.00045 -0.00138 -0.00182 2.66854 R21 2.07034 0.00081 0.00013 0.00255 0.00268 2.07302 R22 2.08070 0.00082 0.00021 0.00280 0.00302 2.08372 R23 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R24 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R25 2.70170 -0.00042 -0.00044 -0.00193 -0.00237 2.69933 A1 1.88707 -0.00025 0.00002 -0.00167 -0.00164 1.88543 A2 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A3 1.85583 0.00005 -0.00014 0.00011 -0.00003 1.85580 A4 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93324 A5 1.89939 0.00021 -0.00002 0.00137 0.00135 1.90074 A6 1.91904 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A7 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A8 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A9 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A10 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A11 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A12 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A13 1.88707 -0.00025 0.00002 -0.00166 -0.00164 1.88543 A14 1.96511 0.00014 0.00009 0.00200 0.00209 1.96721 A15 1.85585 0.00005 -0.00015 0.00011 -0.00004 1.85581 A16 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A17 1.89937 0.00021 -0.00002 0.00138 0.00136 1.90073 A18 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A21 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90236 A22 1.93738 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A23 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A24 1.86564 0.00006 0.00014 0.00102 0.00116 1.86681 A25 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A26 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90237 A27 1.90319 -0.00006 0.00014 -0.00097 -0.00083 1.90236 A28 1.94449 -0.00007 -0.00012 0.00030 0.00018 1.94467 A29 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A30 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A31 1.98342 0.00070 -0.00010 0.00574 0.00564 1.98906 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A33 1.91087 -0.00011 -0.00005 -0.00088 -0.00093 1.90994 A34 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A35 1.87032 -0.00019 0.00038 -0.00148 -0.00111 1.86921 A36 1.95345 0.00017 -0.00019 -0.00116 -0.00135 1.95210 A37 1.90100 0.00083 -0.00006 0.00364 0.00358 1.90458 A38 1.90196 0.00033 0.00020 0.00259 0.00280 1.90475 A39 1.92763 0.00015 0.00018 0.00036 0.00054 1.92816 A40 1.89347 -0.00081 0.00015 -0.00301 -0.00286 1.89061 A41 1.91074 -0.00014 -0.00089 -0.00279 -0.00368 1.90706 A42 1.90201 0.00033 0.00020 0.00257 0.00277 1.90478 A43 1.92761 0.00015 0.00018 0.00036 0.00054 1.92815 A44 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A45 1.91094 -0.00011 -0.00005 -0.00091 -0.00097 1.90997 A46 1.98333 0.00070 -0.00010 0.00578 0.00568 1.98901 A47 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A48 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83131 A49 1.87032 -0.00019 0.00038 -0.00148 -0.00110 1.86922 A50 1.90100 0.00084 -0.00006 0.00363 0.00358 1.90458 D1 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D2 2.11668 -0.00006 -0.00007 0.00067 0.00060 2.11728 D3 3.13133 0.00010 0.00002 0.00117 0.00119 3.13252 D4 -0.02666 0.00008 -0.00015 0.00236 0.00221 -0.02445 D5 1.02874 0.00012 0.00001 0.00032 0.00033 1.02907 D6 -2.12925 0.00009 -0.00016 0.00150 0.00135 -2.12790 D7 0.95669 0.00004 -0.00012 0.00041 0.00030 0.95698 D8 3.08697 0.00003 -0.00033 0.00153 0.00120 3.08816 D9 -1.16580 0.00009 -0.00016 0.00267 0.00251 -1.16328 D10 3.11848 0.00002 0.00001 0.00085 0.00086 3.11934 D11 -1.03443 0.00001 -0.00020 0.00196 0.00176 -1.03267 D12 0.99599 0.00006 -0.00003 0.00311 0.00308 0.99907 D13 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D14 1.07813 0.00000 -0.00016 0.00156 0.00140 1.07953 D15 3.10855 0.00005 0.00001 0.00271 0.00272 3.11127 D16 -3.02002 0.00018 0.00015 -0.00082 -0.00067 -3.02069 D17 -0.97573 0.00001 0.00002 0.00025 0.00027 -0.97546 D18 1.17275 0.00005 -0.00023 -0.00209 -0.00231 1.17043 D19 -0.99103 0.00002 0.00009 -0.00203 -0.00194 -0.99297 D20 1.05326 -0.00015 -0.00005 -0.00095 -0.00100 1.05226 D21 -3.08145 -0.00011 -0.00029 -0.00329 -0.00358 -3.08503 D22 1.13108 0.00004 0.00011 -0.00312 -0.00301 1.12807 D23 -3.10782 -0.00013 -0.00003 -0.00205 -0.00207 -3.10989 D24 -0.95934 -0.00009 -0.00027 -0.00439 -0.00466 -0.96400 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 3.12471 -0.00002 -0.00017 0.00128 0.00110 3.12582 D27 -3.12471 0.00002 0.00017 -0.00128 -0.00111 -3.12582 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 1.00850 0.00004 -0.00010 0.00052 0.00042 1.00892 D30 -3.13135 -0.00011 -0.00002 -0.00117 -0.00119 -3.13253 D31 -1.02873 -0.00012 -0.00001 -0.00032 -0.00033 -1.02906 D32 -2.11667 0.00006 0.00007 -0.00067 -0.00061 -2.11728 D33 0.02667 -0.00008 0.00015 -0.00237 -0.00222 0.02445 D34 2.12928 -0.00009 0.00016 -0.00152 -0.00136 2.12792 D35 -0.95670 -0.00004 0.00012 -0.00040 -0.00028 -0.95698 D36 1.16577 -0.00009 0.00016 -0.00265 -0.00249 1.16328 D37 -3.08697 -0.00004 0.00033 -0.00152 -0.00119 -3.08816 D38 -3.11848 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D39 -0.99601 -0.00006 0.00003 -0.00309 -0.00307 -0.99908 D40 1.03444 -0.00001 0.00020 -0.00196 -0.00177 1.03268 D41 1.05215 0.00000 -0.00005 -0.00044 -0.00049 1.05166 D42 -3.10856 -0.00005 -0.00001 -0.00269 -0.00270 -3.11127 D43 -1.07812 0.00000 0.00016 -0.00156 -0.00140 -1.07952 D44 0.97564 -0.00001 -0.00001 -0.00020 -0.00021 0.97542 D45 -1.17290 -0.00005 0.00024 0.00218 0.00241 -1.17049 D46 3.01987 -0.00018 -0.00015 0.00090 0.00076 3.02063 D47 -1.05335 0.00015 0.00005 0.00100 0.00105 -1.05230 D48 3.08130 0.00011 0.00030 0.00338 0.00368 3.08497 D49 0.99088 -0.00002 -0.00008 0.00211 0.00202 0.99291 D50 3.10773 0.00013 0.00003 0.00210 0.00213 3.10986 D51 0.95919 0.00010 0.00028 0.00448 0.00476 0.96395 D52 -1.13122 -0.00004 -0.00010 0.00321 0.00311 -1.12811 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.10440 -0.00005 0.00022 -0.00146 -0.00124 -2.10564 D55 2.10177 -0.00005 0.00016 -0.00195 -0.00179 2.09997 D56 -2.10173 0.00005 -0.00016 0.00193 0.00177 -2.09997 D57 2.07704 0.00000 0.00007 0.00048 0.00054 2.07758 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10442 0.00005 -0.00023 0.00144 0.00122 2.10564 D60 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.07701 0.00000 -0.00007 -0.00049 -0.00056 -2.07758 D62 1.89072 -0.00006 -0.00024 0.00252 0.00228 1.89299 D63 -0.19911 0.00000 -0.00018 0.00105 0.00087 -0.19824 D64 -2.27918 0.00010 -0.00010 0.00396 0.00386 -2.27533 D65 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00003 D66 2.12325 -0.00013 -0.00017 -0.00231 -0.00248 2.12077 D67 -2.13643 -0.00051 0.00014 -0.00564 -0.00549 -2.14192 D68 2.13665 0.00051 -0.00015 0.00552 0.00537 2.14202 D69 -2.02335 0.00038 -0.00031 0.00324 0.00293 -2.02043 D70 0.00016 0.00000 0.00000 -0.00008 -0.00009 0.00007 D71 -2.12303 0.00013 0.00016 0.00219 0.00235 -2.12067 D72 0.00016 0.00000 -0.00001 -0.00009 -0.00009 0.00007 D73 2.02367 -0.00038 0.00030 -0.00341 -0.00311 2.02056 D74 2.40153 -0.00004 0.00079 0.00056 0.00136 2.40289 D75 -1.78209 0.00009 -0.00006 -0.00101 -0.00108 -1.78317 D76 0.33287 -0.00015 0.00035 -0.00226 -0.00191 0.33097 D77 -0.33276 0.00015 -0.00036 0.00221 0.00185 -0.33092 D78 -2.40139 0.00004 -0.00080 -0.00064 -0.00143 -2.40282 D79 1.78221 -0.00009 0.00006 0.00095 0.00102 1.78322 D80 -1.89094 0.00006 0.00025 -0.00240 -0.00215 -1.89310 D81 0.19885 0.00000 0.00019 -0.00091 -0.00072 0.19813 D82 2.27893 -0.00010 0.00011 -0.00383 -0.00372 2.27521 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027243 0.001800 NO RMS Displacement 0.004776 0.001200 NO Predicted change in Energy=-3.100798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791674 -1.295746 -0.024640 2 6 0 2.013427 -0.670220 -0.665672 3 6 0 2.013540 0.669392 -0.666190 4 6 0 0.791893 1.295619 -0.025640 5 6 0 0.696818 0.777888 1.436621 6 6 0 0.696687 -0.776875 1.437219 7 1 0 0.815892 -2.389185 -0.047305 8 1 0 2.818877 -1.276725 -1.071865 9 1 0 2.819094 1.275450 -1.072844 10 1 0 0.816300 2.389035 -0.049141 11 1 0 1.544025 1.168701 2.008717 12 1 0 -0.211901 -1.176411 1.898816 13 1 0 -0.211704 1.177930 1.897905 14 1 0 1.543823 -1.167393 2.009622 15 6 0 -0.433361 -0.777121 -0.822647 16 8 0 -1.692321 -1.144730 -0.256744 17 6 0 -2.299582 0.000290 0.303857 18 6 0 -0.433237 0.776588 -0.823224 19 1 0 -0.405630 -1.184694 -1.837740 20 1 0 -3.367471 0.000292 0.052844 21 1 0 -2.183573 0.000652 1.400394 22 1 0 -0.405509 1.183396 -1.838624 23 8 0 -1.692108 1.144821 -0.257502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514887 0.000000 3 C 2.401314 1.339612 0.000000 4 C 2.591366 2.401315 1.514888 0.000000 5 C 2.538551 2.872301 2.483413 1.554122 0.000000 6 C 1.554118 2.483411 2.872302 2.538554 1.554763 7 H 1.093941 2.184331 3.342494 3.684946 3.499509 8 H 2.281795 1.087010 2.144881 3.438053 3.875187 9 H 3.438053 2.144882 1.087010 2.281794 3.324009 10 H 3.684945 3.342494 2.184332 1.093941 2.194894 11 H 3.282388 3.279379 2.761318 2.172653 1.094435 12 H 2.172806 3.432916 3.865079 3.289691 2.204242 13 H 3.289685 3.865074 3.432915 2.172806 1.094637 14 H 2.172654 2.761324 3.279388 3.282396 2.197696 15 C 1.551289 2.454147 2.846788 2.536281 2.966421 16 O 2.499382 3.758317 4.146334 3.489991 3.503132 17 C 3.368009 4.471198 4.471208 3.368035 3.296396 18 C 2.536280 2.846795 2.454153 1.551282 2.526644 19 H 2.175592 2.736834 3.265355 3.296926 3.973482 20 H 4.357088 5.469910 5.469916 4.357103 4.363249 21 H 3.544499 4.725834 4.725859 3.544561 2.983633 22 H 3.296959 3.265419 2.736896 2.175610 3.479482 23 O 3.489953 4.146320 3.758308 2.499352 2.951552 6 7 8 9 10 6 C 0.000000 7 H 2.194895 0.000000 8 H 3.324010 2.509827 0.000000 9 H 3.875186 4.300476 2.552176 0.000000 10 H 3.499509 4.778220 4.300475 2.509826 0.000000 11 H 2.197694 4.173242 4.134651 3.336647 2.500716 12 H 1.094638 2.512880 4.245070 4.901971 4.190960 13 H 2.204239 4.190955 4.901968 4.245067 2.512878 14 H 1.094436 2.500722 3.336657 4.134658 4.173246 15 C 2.526659 2.181865 3.299813 3.854103 3.490632 16 O 2.951642 2.807787 4.586148 5.184222 4.338637 17 C 3.296380 3.941964 5.451788 5.451805 3.942008 18 C 2.966409 3.490629 3.854110 3.299823 2.181865 19 H 3.479479 2.479631 3.315491 4.127495 4.178964 20 H 4.363240 4.818730 6.416124 6.416135 4.818758 21 H 2.983589 4.099262 5.724357 5.724395 4.099362 22 H 3.973494 4.178993 4.127564 3.315563 2.479644 23 O 3.503047 4.338600 5.184213 4.586152 2.807773 11 12 13 14 15 11 H 0.000000 12 H 2.931707 0.000000 13 H 1.759247 2.354342 0.000000 14 H 2.336094 1.759241 2.931705 0.000000 15 C 3.963950 2.759499 3.357493 3.476107 0.000000 16 O 4.578014 2.615164 3.497069 3.950893 1.428413 17 C 4.364063 2.878703 2.878725 4.364044 2.314338 18 C 3.476091 3.357484 2.759474 3.963944 1.553710 19 H 4.912723 3.741583 4.424324 4.313104 1.094211 20 H 5.414186 3.840555 3.840566 5.414174 3.159092 21 H 3.953402 2.349764 2.349844 3.953349 2.934295 22 H 4.313112 4.424323 3.741556 4.912750 2.208306 23 O 3.950807 3.496976 2.615047 4.577929 2.365945 16 17 18 19 20 16 O 0.000000 17 C 1.412130 0.000000 18 C 2.365937 2.314345 0.000000 19 H 2.038803 3.094782 2.208310 0.000000 20 H 2.052571 1.096994 3.159092 3.708234 0.000000 21 H 2.073484 1.102657 2.934320 3.879644 1.793741 22 H 3.094900 3.094750 1.094211 2.368090 3.708181 23 O 2.289552 1.412126 1.428423 3.094967 2.052585 21 22 23 21 H 0.000000 22 H 3.879644 0.000000 23 O 2.073471 2.038816 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 -0.797511 1.295687 -0.028559 2 6 0 -2.017729 0.669862 -0.672215 3 6 0 -2.017743 -0.669751 -0.672294 4 6 0 -0.797539 -1.295679 -0.028709 5 6 0 -0.705891 -0.777461 1.433599 6 6 0 -0.705874 0.777302 1.433687 7 1 0 -0.821756 2.389116 -0.051638 8 1 0 -2.822280 1.276175 -1.080472 9 1 0 -2.822309 -1.276001 -1.080615 10 1 0 -0.821812 -2.389104 -0.051908 11 1 0 -1.554393 -1.168148 2.003857 12 1 0 0.201613 1.177057 1.897257 13 1 0 0.201589 -1.177285 1.897118 14 1 0 -1.554363 1.167946 2.003997 15 6 0 0.429408 0.776890 -0.823554 16 8 0 1.687027 1.144777 -0.254855 17 6 0 2.293069 -0.000015 0.307527 18 6 0 0.429398 -0.776819 -0.823622 19 1 0 0.404001 1.184128 -1.838842 20 1 0 3.361538 -0.000021 0.058989 21 1 0 2.174520 -0.000025 1.403792 22 1 0 0.404054 -1.183962 -1.838950 23 8 0 1.686982 -1.144774 -0.254863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116396 1.1797069 1.0812153 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 676.7342840037 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000034 0.001508 -0.000007 Ang= 0.17 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) = -500.584876161 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000163399 0.000128341 -0.000054710 2 6 -0.000078151 0.000006288 0.000005683 3 6 -0.000078623 -0.000005853 0.000006011 4 6 0.000165691 -0.000129570 -0.000053656 5 6 -0.000079149 -0.000173675 -0.000142086 6 6 -0.000080205 0.000173171 -0.000140816 7 1 -0.000027839 -0.000068858 0.000038372 8 1 -0.000060716 0.000053989 0.000022211 9 1 -0.000060755 -0.000054258 0.000021890 10 1 -0.000028046 0.000069081 0.000038008 11 1 0.000027858 0.000071768 0.000015716 12 1 -0.000134513 -0.000009210 0.000078718 13 1 -0.000134521 0.000009876 0.000079291 14 1 0.000028115 -0.000071435 0.000015118 15 6 -0.000169176 -0.000355396 0.000057077 16 8 0.000252374 -0.000255714 -0.000146578 17 6 -0.000049929 -0.000001689 0.000595467 18 6 -0.000174585 0.000356613 0.000059016 19 1 -0.000000920 -0.000108498 -0.000043675 20 1 0.000118263 0.000000720 -0.000263851 21 1 0.000147017 -0.000000573 0.000008087 22 1 0.000000197 0.000109610 -0.000042960 23 8 0.000254215 0.000255273 -0.000152334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595467 RMS 0.000143493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329169 RMS 0.000088972 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= -2.56D-05 DEPred=-3.10D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.4853D-01 7.5990D-02 Trust test= 8.25D-01 RLast= 2.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08872 0.09501 0.10262 0.10294 Eigenvalues --- 0.11818 0.11997 0.12223 0.14573 0.15987 Eigenvalues --- 0.16330 0.19028 0.21028 0.23989 0.24197 Eigenvalues --- 0.25496 0.25785 0.27741 0.27807 0.28326 Eigenvalues --- 0.30263 0.32554 0.32905 0.32941 0.32947 Eigenvalues --- 0.33053 0.33148 0.33157 0.33288 0.33479 Eigenvalues --- 0.33884 0.35268 0.36089 0.36216 0.36236 Eigenvalues --- 0.38312 0.39340 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80934303D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84509 0.16803 -0.01312 Iteration 1 RMS(Cart)= 0.00206663 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R3 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R6 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R9 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93150 -0.00021 -0.00046 0.00021 -0.00026 2.93124 R12 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69871 R18 2.93609 0.00033 -0.00043 0.00217 0.00174 2.93782 R19 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R20 2.66854 0.00023 0.00008 0.00034 0.00042 2.66896 R21 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R22 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 A1 1.88543 0.00005 0.00026 0.00040 0.00067 1.88610 A2 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A3 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A4 1.93324 0.00000 0.00022 -0.00061 -0.00038 1.93285 A5 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A6 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A7 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A8 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A9 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A10 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A11 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A12 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A13 1.88543 0.00005 0.00026 0.00040 0.00067 1.88609 A14 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A15 1.85581 0.00003 -0.00006 0.00048 0.00042 1.85623 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.90073 -0.00011 -0.00022 -0.00087 -0.00109 1.89964 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A21 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90257 A22 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90237 0.00002 -0.00016 0.00038 0.00021 1.90258 A27 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A28 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A29 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A30 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A31 1.98906 -0.00018 -0.00092 -0.00030 -0.00122 1.98784 A32 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A33 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A34 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83115 A35 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A36 1.95210 0.00000 0.00012 0.00083 0.00096 1.95306 A37 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 A38 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A39 1.92816 -0.00003 0.00000 0.00035 0.00035 1.92852 A40 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89055 A41 1.90706 0.00022 0.00017 0.00149 0.00166 1.90872 A42 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90359 A43 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A44 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A45 1.90997 0.00006 0.00013 0.00024 0.00037 1.91034 A46 1.98901 -0.00018 -0.00092 -0.00028 -0.00120 1.98782 A47 1.95210 0.00001 0.00013 0.00084 0.00096 1.95306 A48 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A49 1.86922 0.00004 0.00034 -0.00003 0.00031 1.86953 A50 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 D1 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D2 2.11728 0.00006 -0.00012 0.00108 0.00096 2.11824 D3 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D4 -0.02445 0.00001 -0.00041 0.00107 0.00067 -0.02379 D5 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D6 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D7 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D8 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D9 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D10 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D11 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D12 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D13 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D14 1.07953 -0.00006 -0.00029 -0.00087 -0.00116 1.07837 D15 3.11127 -0.00006 -0.00042 -0.00084 -0.00125 3.11001 D16 -3.02069 0.00005 0.00017 0.00123 0.00140 -3.01929 D17 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D18 1.17043 0.00006 0.00026 0.00128 0.00153 1.17196 D19 -0.99297 0.00006 0.00034 0.00152 0.00186 -0.99111 D20 1.05226 0.00005 0.00013 0.00058 0.00072 1.05298 D21 -3.08503 0.00008 0.00042 0.00157 0.00199 -3.08304 D22 1.12807 -0.00001 0.00051 0.00011 0.00063 1.12869 D23 -3.10989 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D24 -0.96400 0.00000 0.00060 0.00016 0.00076 -0.96323 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D27 -3.12582 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D28 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D29 1.00892 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D30 -3.13253 -0.00003 0.00018 -0.00056 -0.00039 -3.13292 D31 -1.02906 0.00000 0.00005 -0.00001 0.00004 -1.02902 D32 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D33 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D34 2.12792 0.00003 0.00028 -0.00052 -0.00024 2.12768 D35 -0.95698 0.00008 0.00010 0.00055 0.00064 -0.95634 D36 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D37 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08729 D38 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D39 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D40 1.03268 -0.00002 0.00036 -0.00029 0.00008 1.03275 D41 1.05166 0.00008 0.00005 0.00087 0.00092 1.05258 D42 -3.11127 0.00006 0.00041 0.00084 0.00125 -3.11002 D43 -1.07952 0.00006 0.00029 0.00086 0.00115 -1.07837 D44 0.97542 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D45 -1.17049 -0.00006 -0.00027 -0.00124 -0.00151 -1.17200 D46 3.02063 -0.00005 -0.00018 -0.00119 -0.00138 3.01926 D47 -1.05230 -0.00005 -0.00014 -0.00057 -0.00071 -1.05301 D48 3.08497 -0.00008 -0.00044 -0.00153 -0.00197 3.08300 D49 0.99291 -0.00006 -0.00035 -0.00148 -0.00184 0.99107 D50 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11038 D51 0.96395 0.00000 -0.00061 -0.00013 -0.00075 0.96321 D52 -1.12811 0.00001 -0.00053 -0.00008 -0.00061 -1.12872 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10564 -0.00004 0.00029 -0.00040 -0.00010 -2.10574 D55 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09988 D56 -2.09997 0.00003 -0.00034 0.00044 0.00010 -2.09987 D57 2.07758 -0.00001 -0.00005 0.00005 -0.00001 2.07757 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D62 1.89299 -0.00010 -0.00046 -0.00201 -0.00247 1.89053 D63 -0.19824 -0.00003 -0.00021 -0.00114 -0.00136 -0.19960 D64 -2.27533 -0.00010 -0.00064 -0.00188 -0.00253 -2.27785 D65 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D66 2.12077 0.00006 0.00031 0.00060 0.00091 2.12168 D67 -2.14192 0.00017 0.00091 0.00075 0.00166 -2.14026 D68 2.14202 -0.00017 -0.00090 -0.00080 -0.00170 2.14032 D69 -2.02043 -0.00011 -0.00059 -0.00018 -0.00078 -2.02120 D70 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D71 -2.12067 -0.00006 -0.00029 -0.00066 -0.00095 -2.12162 D72 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D73 2.02056 0.00011 0.00062 0.00010 0.00072 2.02128 D74 2.40289 -0.00011 0.00014 0.00007 0.00022 2.40311 D75 -1.78317 0.00003 0.00014 0.00160 0.00174 -1.78143 D76 0.33097 0.00008 0.00045 0.00190 0.00235 0.33332 D77 -0.33092 -0.00008 -0.00045 -0.00193 -0.00237 -0.33329 D78 -2.40282 0.00011 -0.00013 -0.00011 -0.00025 -2.40307 D79 1.78322 -0.00003 -0.00013 -0.00163 -0.00176 1.78146 D80 -1.89310 0.00010 0.00044 0.00206 0.00251 -1.89059 D81 0.19813 0.00003 0.00020 0.00121 0.00141 0.19953 D82 2.27521 0.00010 0.00062 0.00195 0.00258 2.27779 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012677 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.863222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791829 -1.295778 -0.025431 2 6 0 2.013793 -0.670172 -0.665467 3 6 0 2.013904 0.669350 -0.665983 4 6 0 0.792043 1.295649 -0.026425 5 6 0 0.694459 0.777807 1.435573 6 6 0 0.694328 -0.776802 1.436167 7 1 0 0.815914 -2.389362 -0.047556 8 1 0 2.819453 -1.276384 -1.071336 9 1 0 2.819664 1.275118 -1.072315 10 1 0 0.816311 2.389211 -0.049384 11 1 0 1.540680 1.169045 2.009007 12 1 0 -0.215317 -1.176082 1.896451 13 1 0 -0.215118 1.177592 1.895549 14 1 0 1.540479 -1.167744 2.009906 15 6 0 -0.432990 -0.777583 -0.823779 16 8 0 -1.690922 -1.144891 -0.256199 17 6 0 -2.296220 0.000295 0.306748 18 6 0 -0.432868 0.777045 -0.824360 19 1 0 -0.405942 -1.186190 -1.838646 20 1 0 -3.364448 0.000292 0.057214 21 1 0 -2.176865 0.000673 1.403018 22 1 0 -0.405794 1.184887 -1.839534 23 8 0 -1.690723 1.144978 -0.257002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339522 0.000000 4 C 2.591427 2.401145 1.514670 0.000000 5 C 2.538458 2.872569 2.483794 1.554066 0.000000 6 C 1.554064 2.483793 2.872572 2.538459 1.554609 7 H 1.094072 2.184569 3.342656 3.685148 3.499340 8 H 2.281568 1.086881 2.144552 3.437671 3.875551 9 H 3.437671 2.144553 1.086881 2.281568 3.324652 10 H 3.685148 3.342656 2.184569 1.094072 2.194667 11 H 3.282540 3.280147 2.762101 2.172434 1.094524 12 H 2.173086 3.433409 3.865373 3.289632 2.204038 13 H 3.289631 3.865370 3.433408 2.173085 1.094869 14 H 2.172434 2.762106 3.280157 3.282546 2.197903 15 C 1.551151 2.454252 2.847069 2.536684 2.965645 16 O 2.498014 3.757363 4.145495 3.489147 3.499843 17 C 3.365441 4.468886 4.468893 3.365460 3.289823 18 C 2.536684 2.847075 2.454256 1.551147 2.525503 19 H 2.175870 2.738200 3.267081 3.298307 3.973496 20 H 4.354454 5.467840 5.467844 4.354465 4.356504 21 H 3.540395 4.721259 4.721275 3.540436 2.974811 22 H 3.298328 3.267122 2.738237 2.175878 3.478879 23 O 3.489123 4.145487 3.757359 2.497999 2.947663 6 7 8 9 10 6 C 0.000000 7 H 2.194668 0.000000 8 H 3.324653 2.510182 0.000000 9 H 3.875553 4.300413 2.551502 0.000000 10 H 3.499339 4.778573 4.300413 2.510182 0.000000 11 H 2.197903 4.173367 4.135686 3.337903 2.500097 12 H 1.094870 2.512896 4.245898 4.902352 4.190685 13 H 2.204037 4.190686 4.902350 4.245896 2.512892 14 H 1.094524 2.500099 3.337909 4.135696 4.173371 15 C 2.525511 2.181769 3.299770 3.854233 3.491278 16 O 2.947713 2.806504 4.585327 5.183423 4.338072 17 C 3.289809 3.939716 5.449692 5.449703 3.939746 18 C 2.965636 3.491277 3.854240 3.299776 2.181768 19 H 3.478878 2.479628 3.316636 4.129144 4.180771 20 H 4.356495 4.816310 6.414372 6.414379 4.816330 21 H 2.974780 4.095505 5.719834 5.719859 4.095569 22 H 3.973501 4.180790 4.129190 3.316678 2.479632 23 O 3.499790 4.338047 5.183419 4.585332 2.806500 11 12 13 14 15 11 H 0.000000 12 H 2.931862 0.000000 13 H 1.759480 2.353675 0.000000 14 H 2.336789 1.759477 2.931860 0.000000 15 C 3.963509 2.757867 3.356326 3.475137 0.000000 16 O 4.574790 2.610035 3.493129 3.946860 1.428095 17 C 4.357231 2.870745 2.870768 4.357215 2.314046 18 C 3.475129 3.356315 2.757854 3.963505 1.554628 19 H 4.913338 3.739971 4.423584 4.312800 1.094370 20 H 5.407010 3.831928 3.831944 5.406997 3.158272 21 H 3.943660 2.340064 2.340124 3.943622 2.933497 22 H 4.312804 4.423577 3.739954 4.913354 2.209929 23 O 3.946814 3.493065 2.609972 4.574737 2.366298 16 17 18 19 20 16 O 0.000000 17 C 1.412354 0.000000 18 C 2.366294 2.314051 0.000000 19 H 2.038877 3.095741 2.209930 0.000000 20 H 2.051916 1.096986 3.158272 3.708744 0.000000 21 H 2.073996 1.102748 2.933512 3.879845 1.794865 22 H 3.096186 3.095722 1.094370 2.371077 3.708712 23 O 2.289869 1.412353 1.428100 3.096224 2.051924 21 22 23 21 H 0.000000 22 H 3.879845 0.000000 23 O 2.073989 2.038883 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 -0.797438 1.295716 -0.028339 2 6 0 -2.018646 0.669796 -0.669509 3 6 0 -2.018656 -0.669727 -0.669558 4 6 0 -0.797458 -1.295711 -0.028430 5 6 0 -0.701531 -0.777352 1.433495 6 6 0 -0.701516 0.777257 1.433547 7 1 0 -0.821580 2.389290 -0.050872 8 1 0 -2.823902 1.275806 -1.076481 9 1 0 -2.823921 -1.275696 -1.076570 10 1 0 -0.821618 -2.389282 -0.051033 11 1 0 -1.548356 -1.168453 2.006128 12 1 0 0.207589 1.176766 1.894698 13 1 0 0.207567 -1.176909 1.894617 14 1 0 -1.548330 1.168336 2.006213 15 6 0 0.428303 0.777334 -0.825150 16 8 0 1.685579 1.144935 -0.256306 17 6 0 2.290339 -0.000009 0.307710 18 6 0 0.428297 -0.777294 -0.825189 19 1 0 0.402348 1.185585 -1.840188 20 1 0 3.358842 -0.000014 0.059358 21 1 0 2.169770 -0.000014 1.403847 22 1 0 0.402378 -1.185491 -1.840250 23 8 0 1.685551 -1.144934 -0.256310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115182 1.1809859 1.0821694 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 676.8651355886 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000583 -0.000001 Ang= 0.07 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) = -500.584879971 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000070544 0.000032747 -0.000026783 2 6 -0.000069104 -0.000045670 0.000038077 3 6 -0.000069404 0.000045802 0.000038245 4 6 0.000071762 -0.000033238 -0.000025722 5 6 0.000003119 -0.000058968 0.000021231 6 6 0.000002742 0.000059001 0.000022207 7 1 -0.000000157 0.000013345 0.000003821 8 1 -0.000000608 -0.000008893 -0.000004502 9 1 -0.000000603 0.000008812 -0.000004641 10 1 -0.000000242 -0.000013306 0.000003589 11 1 -0.000010389 0.000010796 0.000020339 12 1 0.000043373 -0.000008693 -0.000009986 13 1 0.000043320 0.000008815 -0.000009657 14 1 -0.000010274 -0.000010676 0.000020104 15 6 -0.000050049 -0.000087529 -0.000019442 16 8 0.000069919 -0.000089568 -0.000084204 17 6 -0.000226486 -0.000000695 0.000208477 18 6 -0.000052913 0.000087976 -0.000018331 19 1 -0.000019842 0.000013823 0.000027827 20 1 0.000094010 0.000000422 -0.000025735 21 1 0.000059810 -0.000000297 -0.000115923 22 1 -0.000019243 -0.000013262 0.000027986 23 8 0.000070714 0.000089255 -0.000086978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226486 RMS 0.000057754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109553 RMS 0.000024758 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= -3.81D-06 DEPred=-3.86D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2919D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01253 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08872 0.09296 0.10262 0.10340 Eigenvalues --- 0.11814 0.11994 0.12223 0.14565 0.15988 Eigenvalues --- 0.16320 0.19028 0.20644 0.23366 0.24194 Eigenvalues --- 0.25473 0.25784 0.27740 0.27808 0.28784 Eigenvalues --- 0.29801 0.32399 0.32905 0.32936 0.32942 Eigenvalues --- 0.33155 0.33157 0.33288 0.33355 0.33851 Eigenvalues --- 0.34713 0.35327 0.36085 0.36216 0.36711 Eigenvalues --- 0.37094 0.39336 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00804255D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01538 -0.01532 -0.00800 0.00794 Iteration 1 RMS(Cart)= 0.00022117 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R3 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R6 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R9 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.69871 -0.00005 0.00011 -0.00027 -0.00016 2.69854 R18 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R19 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R21 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R22 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A2 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A3 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A4 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A5 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A6 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A7 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A8 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A9 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A10 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A11 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A12 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A14 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A15 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A17 1.89964 0.00004 -0.00001 0.00026 0.00024 1.89988 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A22 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A27 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A28 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A29 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.98784 0.00001 0.00001 0.00011 0.00012 1.98795 A32 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A34 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A35 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A36 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A37 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A38 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A39 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A40 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A41 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A42 1.90359 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A43 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A44 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A45 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A46 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A47 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A48 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A49 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D2 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D3 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D4 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D5 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D6 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D7 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D8 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D9 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D10 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D11 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D12 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D13 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D14 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D15 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D16 -3.01929 -0.00002 -0.00002 -0.00014 -0.00016 -3.01945 D17 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D18 1.17196 -0.00001 0.00009 -0.00018 -0.00010 1.17187 D19 -0.99111 -0.00002 0.00000 -0.00011 -0.00011 -0.99122 D20 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D21 -3.08304 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D22 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D23 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D24 -0.96323 0.00000 0.00008 -0.00012 -0.00004 -0.96327 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.12611 0.00000 0.00005 0.00008 0.00013 3.12623 D27 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D30 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D31 -1.02902 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D32 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D33 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D34 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D35 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D36 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D37 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D38 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D39 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D40 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D41 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D42 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10986 D43 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07847 D44 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D45 -1.17200 0.00001 -0.00009 0.00020 0.00012 -1.17188 D46 3.01926 0.00002 0.00002 0.00016 0.00018 3.01943 D47 -1.05301 0.00001 -0.00002 0.00009 0.00007 -1.05294 D48 3.08300 0.00001 -0.00011 0.00017 0.00006 3.08307 D49 0.99107 0.00002 -0.00001 0.00013 0.00013 0.99120 D50 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D51 0.96321 0.00000 -0.00009 0.00014 0.00005 0.96326 D52 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D55 2.09988 0.00001 -0.00004 0.00021 0.00016 2.10004 D56 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D57 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D62 1.89053 -0.00001 0.00003 -0.00034 -0.00031 1.89022 D63 -0.19960 0.00000 0.00003 -0.00029 -0.00027 -0.19987 D64 -2.27785 0.00000 -0.00001 -0.00020 -0.00021 -2.27806 D65 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D66 2.12168 0.00000 0.00006 0.00000 0.00006 2.12174 D67 -2.14026 -0.00001 -0.00001 -0.00011 -0.00012 -2.14039 D68 2.14032 0.00001 0.00001 0.00008 0.00009 2.14042 D69 -2.02120 0.00001 0.00007 0.00009 0.00016 -2.02104 D70 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D71 -2.12162 0.00000 -0.00006 -0.00003 -0.00009 -2.12171 D72 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D73 2.02128 -0.00001 -0.00007 -0.00013 -0.00020 2.02108 D74 2.40311 -0.00002 -0.00021 0.00042 0.00021 2.40332 D75 -1.78143 0.00004 0.00004 0.00085 0.00089 -1.78053 D76 0.33332 0.00000 -0.00006 0.00053 0.00047 0.33379 D77 -0.33329 0.00000 0.00006 -0.00054 -0.00048 -0.33377 D78 -2.40307 0.00002 0.00021 -0.00044 -0.00023 -2.40330 D79 1.78146 -0.00004 -0.00004 -0.00087 -0.00091 1.78055 D80 -1.89059 0.00001 -0.00003 0.00037 0.00034 -1.89024 D81 0.19953 0.00000 -0.00003 0.00033 0.00030 0.19983 D82 2.27779 0.00000 0.00001 0.00024 0.00025 2.27803 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.368981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5541 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5511 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0949 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4281 -DE/DX = 0.0 ! ! R18 R(15,18) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.0944 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4124 -DE/DX = 0.0001 ! ! R21 R(17,20) 1.097 -DE/DX = -0.0001 ! ! R22 R(17,21) 1.1027 -DE/DX = -0.0001 ! ! R23 R(17,23) 1.4124 -DE/DX = 0.0001 ! ! R24 R(18,22) 1.0944 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.0653 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.7395 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.3536 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.7444 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.8417 -DE/DX = 0.0 ! ! A6 A(7,1,15) 109.9315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.6977 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.8865 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4098 -DE/DX = 0.0 ! ! A11 A(2,3,9) 123.8865 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.6976 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.0652 -DE/DX = 0.0 ! ! A14 A(3,4,10) 112.7395 -DE/DX = 0.0 ! ! A15 A(3,4,18) 106.354 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.7442 -DE/DX = 0.0 ! ! A17 A(5,4,18) 108.8413 -DE/DX = 0.0 ! ! A18 A(10,4,18) 109.9318 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.9788 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.0095 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.9354 -DE/DX = 0.0 ! ! A23 A(6,5,13) 111.4023 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9579 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.4864 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.0096 -DE/DX = 0.0 ! ! A27 A(1,6,14) 108.9789 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.4023 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.9354 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.9576 -DE/DX = 0.0 ! ! A31 A(1,15,16) 113.8946 -DE/DX = 0.0 ! ! A32 A(1,15,18) 109.524 -DE/DX = 0.0 ! ! A33 A(1,15,19) 109.4535 -DE/DX = 0.0 ! ! A34 A(16,15,18) 104.917 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.1159 -DE/DX = 0.0 ! ! A36 A(18,15,19) 111.9022 -DE/DX = 0.0 ! ! A37 A(15,16,17) 109.1094 -DE/DX = 0.0 ! ! A38 A(16,17,20) 109.0667 -DE/DX = 0.0 ! ! A39 A(16,17,21) 110.4958 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.3204 -DE/DX = 0.0 ! ! A41 A(20,17,21) 109.3619 -DE/DX = 0.0001 ! ! A42 A(20,17,23) 109.0674 -DE/DX = 0.0 ! ! A43 A(21,17,23) 110.4954 -DE/DX = 0.0 ! ! A44 A(4,18,15) 109.5242 -DE/DX = 0.0 ! ! A45 A(4,18,22) 109.4544 -DE/DX = 0.0 ! ! A46 A(4,18,23) 113.8934 -DE/DX = 0.0 ! ! A47 A(15,18,22) 111.9021 -DE/DX = 0.0 ! ! A48 A(15,18,23) 104.917 -DE/DX = 0.0 ! ! A49 A(22,18,23) 107.116 -DE/DX = 0.0 ! ! A50 A(17,23,18) 109.1095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.768 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 121.3665 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5026 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.3629 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 58.9588 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -121.9067 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 54.7938 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8886 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -66.7069 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 178.733 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -59.1722 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 57.2323 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -60.3086 -DE/DX = 0.0 ! ! D14 D(15,1,6,12) 61.7862 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 178.1907 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -172.9927 -DE/DX = 0.0 ! ! D17 D(2,1,15,18) -55.875 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) 67.1486 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -56.7864 -DE/DX = 0.0 ! ! D20 D(6,1,15,18) 60.3314 -DE/DX = 0.0 ! ! D21 D(6,1,15,19) -176.645 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 64.6694 -DE/DX = 0.0 ! ! D23 D(7,1,15,18) -178.2129 -DE/DX = 0.0 ! ! D24 D(7,1,15,19) -55.1893 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 179.1127 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -179.1127 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 57.7677 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -179.5031 -DE/DX = 0.0 ! ! D31 D(2,3,4,18) -58.9587 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -121.3664 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 1.3628 -DE/DX = 0.0 ! ! D34 D(9,3,4,18) 121.9072 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -54.7941 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 66.7065 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -176.8887 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -178.7331 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -57.2325 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 59.1723 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) 60.3086 -DE/DX = 0.0 ! ! D42 D(18,4,5,11) -178.1908 -DE/DX = 0.0 ! ! D43 D(18,4,5,13) -61.786 -DE/DX = 0.0 ! ! D44 D(3,4,18,15) 55.8735 -DE/DX = 0.0 ! ! D45 D(3,4,18,22) -67.1507 -DE/DX = 0.0 ! ! D46 D(3,4,18,23) 172.9907 -DE/DX = 0.0 ! ! D47 D(5,4,18,15) -60.3328 -DE/DX = 0.0 ! ! D48 D(5,4,18,22) 176.643 -DE/DX = 0.0 ! ! D49 D(5,4,18,23) 56.7843 -DE/DX = 0.0 ! ! D50 D(10,4,18,15) 178.2119 -DE/DX = 0.0 ! ! D51 D(10,4,18,22) 55.1877 -DE/DX = 0.0 ! ! D52 D(10,4,18,23) -64.671 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.6502 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 120.3141 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -120.3135 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 119.0361 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0004 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.6504 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -119.0357 -DE/DX = 0.0 ! ! D62 D(1,15,16,17) 108.3193 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) -11.4362 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) -130.5114 -DE/DX = 0.0 ! ! D65 D(1,15,18,4) 0.001 -DE/DX = 0.0 ! ! D66 D(1,15,18,22) 121.5633 -DE/DX = 0.0 ! ! D67 D(1,15,18,23) -122.628 -DE/DX = 0.0 ! ! D68 D(16,15,18,4) 122.6314 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) -115.8063 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) 0.0023 -DE/DX = 0.0 ! ! D71 D(19,15,18,4) -121.5601 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) 0.0022 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) 115.8109 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 137.6879 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -102.0684 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) 19.0978 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) -19.0961 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -137.6858 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 102.0703 -DE/DX = 0.0 ! ! D80 D(4,18,23,17) -108.3227 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) 11.4324 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) 130.5075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791829 -1.295778 -0.025431 2 6 0 2.013793 -0.670172 -0.665467 3 6 0 2.013904 0.669350 -0.665983 4 6 0 0.792043 1.295649 -0.026425 5 6 0 0.694459 0.777807 1.435573 6 6 0 0.694328 -0.776802 1.436167 7 1 0 0.815914 -2.389362 -0.047556 8 1 0 2.819453 -1.276384 -1.071336 9 1 0 2.819664 1.275118 -1.072315 10 1 0 0.816311 2.389211 -0.049384 11 1 0 1.540680 1.169045 2.009007 12 1 0 -0.215317 -1.176082 1.896451 13 1 0 -0.215118 1.177592 1.895549 14 1 0 1.540479 -1.167744 2.009906 15 6 0 -0.432990 -0.777583 -0.823779 16 8 0 -1.690922 -1.144891 -0.256199 17 6 0 -2.296220 0.000295 0.306748 18 6 0 -0.432868 0.777045 -0.824360 19 1 0 -0.405942 -1.186190 -1.838646 20 1 0 -3.364448 0.000292 0.057214 21 1 0 -2.176865 0.000673 1.403018 22 1 0 -0.405794 1.184887 -1.839534 23 8 0 -1.690723 1.144978 -0.257002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339522 0.000000 4 C 2.591427 2.401145 1.514670 0.000000 5 C 2.538458 2.872569 2.483794 1.554066 0.000000 6 C 1.554064 2.483793 2.872572 2.538459 1.554609 7 H 1.094072 2.184569 3.342656 3.685148 3.499340 8 H 2.281568 1.086881 2.144552 3.437671 3.875551 9 H 3.437671 2.144553 1.086881 2.281568 3.324652 10 H 3.685148 3.342656 2.184569 1.094072 2.194667 11 H 3.282540 3.280147 2.762101 2.172434 1.094524 12 H 2.173086 3.433409 3.865373 3.289632 2.204038 13 H 3.289631 3.865370 3.433408 2.173085 1.094869 14 H 2.172434 2.762106 3.280157 3.282546 2.197903 15 C 1.551151 2.454252 2.847069 2.536684 2.965645 16 O 2.498014 3.757363 4.145495 3.489147 3.499843 17 C 3.365441 4.468886 4.468893 3.365460 3.289823 18 C 2.536684 2.847075 2.454256 1.551147 2.525503 19 H 2.175870 2.738200 3.267081 3.298307 3.973496 20 H 4.354454 5.467840 5.467844 4.354465 4.356504 21 H 3.540395 4.721259 4.721275 3.540436 2.974811 22 H 3.298328 3.267122 2.738237 2.175878 3.478879 23 O 3.489123 4.145487 3.757359 2.497999 2.947663 6 7 8 9 10 6 C 0.000000 7 H 2.194668 0.000000 8 H 3.324653 2.510182 0.000000 9 H 3.875553 4.300413 2.551502 0.000000 10 H 3.499339 4.778573 4.300413 2.510182 0.000000 11 H 2.197903 4.173367 4.135686 3.337903 2.500097 12 H 1.094870 2.512896 4.245898 4.902352 4.190685 13 H 2.204037 4.190686 4.902350 4.245896 2.512892 14 H 1.094524 2.500099 3.337909 4.135696 4.173371 15 C 2.525511 2.181769 3.299770 3.854233 3.491278 16 O 2.947713 2.806504 4.585327 5.183423 4.338072 17 C 3.289809 3.939716 5.449692 5.449703 3.939746 18 C 2.965636 3.491277 3.854240 3.299776 2.181768 19 H 3.478878 2.479628 3.316636 4.129144 4.180771 20 H 4.356495 4.816310 6.414372 6.414379 4.816330 21 H 2.974780 4.095505 5.719834 5.719859 4.095569 22 H 3.973501 4.180790 4.129190 3.316678 2.479632 23 O 3.499790 4.338047 5.183419 4.585332 2.806500 11 12 13 14 15 11 H 0.000000 12 H 2.931862 0.000000 13 H 1.759480 2.353675 0.000000 14 H 2.336789 1.759477 2.931860 0.000000 15 C 3.963509 2.757867 3.356326 3.475137 0.000000 16 O 4.574790 2.610035 3.493129 3.946860 1.428095 17 C 4.357231 2.870745 2.870768 4.357215 2.314046 18 C 3.475129 3.356315 2.757854 3.963505 1.554628 19 H 4.913338 3.739971 4.423584 4.312800 1.094370 20 H 5.407010 3.831928 3.831944 5.406997 3.158272 21 H 3.943660 2.340064 2.340124 3.943622 2.933497 22 H 4.312804 4.423577 3.739954 4.913354 2.209929 23 O 3.946814 3.493065 2.609972 4.574737 2.366298 16 17 18 19 20 16 O 0.000000 17 C 1.412354 0.000000 18 C 2.366294 2.314051 0.000000 19 H 2.038877 3.095741 2.209930 0.000000 20 H 2.051916 1.096986 3.158272 3.708744 0.000000 21 H 2.073996 1.102748 2.933512 3.879845 1.794865 22 H 3.096186 3.095722 1.094370 2.371077 3.708712 23 O 2.289869 1.412353 1.428100 3.096224 2.051924 21 22 23 21 H 0.000000 22 H 3.879845 0.000000 23 O 2.073989 2.038883 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 -0.797438 1.295716 -0.028339 2 6 0 -2.018646 0.669796 -0.669509 3 6 0 -2.018656 -0.669727 -0.669558 4 6 0 -0.797458 -1.295711 -0.028430 5 6 0 -0.701531 -0.777352 1.433495 6 6 0 -0.701516 0.777257 1.433547 7 1 0 -0.821580 2.389290 -0.050872 8 1 0 -2.823902 1.275806 -1.076481 9 1 0 -2.823921 -1.275696 -1.076570 10 1 0 -0.821618 -2.389282 -0.051033 11 1 0 -1.548356 -1.168453 2.006128 12 1 0 0.207589 1.176766 1.894698 13 1 0 0.207567 -1.176909 1.894617 14 1 0 -1.548330 1.168336 2.006213 15 6 0 0.428303 0.777334 -0.825150 16 8 0 1.685579 1.144935 -0.256306 17 6 0 2.290339 -0.000009 0.307710 18 6 0 0.428297 -0.777294 -0.825189 19 1 0 0.402348 1.185585 -1.840188 20 1 0 3.358842 -0.000014 0.059358 21 1 0 2.169770 -0.000014 1.403847 22 1 0 0.402378 -1.185491 -1.840250 23 8 0 1.685551 -1.144934 -0.256310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115182 1.1809859 1.0821694 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00001 0.00005 0.00134 0.00129 2 2S 0.00002 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00003 0.00005 0.00000 -0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 6 3S 0.00049 0.00008 -0.00126 0.00328 0.00682 7 3PX -0.00017 -0.00024 -0.00031 0.00184 0.00257 8 3PY -0.00019 -0.00001 0.00080 -0.00067 -0.00225 9 3PZ 0.00000 -0.00026 -0.00064 -0.00045 -0.00021 10 4XX 0.00002 -0.00001 0.00002 -0.00023 -0.00014 11 4YY 0.00003 0.00002 0.00003 -0.00012 -0.00023 12 4ZZ 0.00001 0.00001 0.00004 -0.00023 -0.00025 13 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 -0.00001 -0.00004 0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 16 2 C 1S 0.00003 0.00002 -0.00003 -0.00009 -0.00008 17 2S 0.00012 0.00008 -0.00009 -0.00022 -0.00022 18 2PX 0.00003 0.00001 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00002 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00105 -0.00037 0.00015 0.00059 -0.00006 22 3PX -0.00061 -0.00020 0.00033 0.00023 0.00018 23 3PY 0.00028 -0.00008 -0.00029 0.00011 0.00053 24 3PZ -0.00019 -0.00003 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 -0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 31 3 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 32 2S -0.00010 0.00010 -0.00009 -0.00022 0.00022 33 2PX -0.00003 0.00002 -0.00002 -0.00007 0.00009 34 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 35 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 36 3S 0.00097 -0.00055 0.00015 0.00059 0.00007 37 3PX 0.00056 -0.00030 0.00033 0.00023 -0.00018 38 3PY 0.00029 0.00003 0.00029 -0.00011 0.00053 39 3PZ 0.00019 -0.00006 0.00014 0.00008 -0.00009 40 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 41 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 42 4ZZ -0.00004 0.00006 -0.00003 -0.00011 0.00012 43 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 44 4XZ 0.00001 0.00000 0.00002 -0.00004 0.00006 45 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00003 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S 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0.00049 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68837 19 2PY 0.76738 20 2PZ 0.60141 21 3S 0.52879 22 3PX 0.24977 23 3PY 0.19742 24 3PZ 0.37926 25 4XX 0.00056 26 4YY 0.00282 27 4ZZ -0.01856 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00741 31 3 C 1S 1.99207 32 2S 0.70481 33 2PX 0.68837 34 2PY 0.76738 35 2PZ 0.60141 36 3S 0.52879 37 3PX 0.24977 38 3PY 0.19742 39 3PZ 0.37926 40 4XX 0.00056 41 4YY 0.00282 42 4ZZ -0.01856 43 4XY 0.01249 44 4XZ 0.00419 45 4YZ 0.00741 46 4 C 1S 1.99295 47 2S 0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23823 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72683 64 2PY 0.68418 65 2PZ 0.68603 66 3S 0.59557 67 3PX 0.33935 68 3PY 0.27163 69 3PZ 0.27918 70 4XX 0.00595 71 4YY -0.00232 72 4ZZ -0.00199 73 4XY 0.00707 74 4XZ 0.00963 75 4YZ 0.00714 76 6 C 1S 1.99223 77 2S 0.68035 78 2PX 0.72682 79 2PY 0.68418 80 2PZ 0.68604 81 3S 0.59557 82 3PX 0.33935 83 3PY 0.27163 84 3PZ 0.27918 85 4XX 0.00595 86 4YY -0.00232 87 4ZZ -0.00199 88 4XY 0.00707 89 4XZ 0.00963 90 4YZ 0.00715 91 7 H 1S 0.53498 92 2S 0.33522 93 8 H 1S 0.53036 94 2S 0.33891 95 9 H 1S 0.53036 96 2S 0.33891 97 10 H 1S 0.53498 98 2S 0.33522 99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53027 102 2S 0.31902 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60438 110 2PY 0.70706 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13475 114 3PY 0.23681 115 3PZ 0.25907 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00797 122 16 O 1S 1.99233 123 2S 0.89295 124 2PX 0.89246 125 2PY 0.95955 126 2PZ 1.06570 127 3S 1.01998 128 3PX 0.48928 129 3PY 0.56353 130 3PZ 0.62282 131 4XX 0.00515 132 4YY -0.00267 133 4ZZ -0.00986 134 4XY 0.00757 135 4XZ 0.00338 136 4YZ 0.00547 137 17 C 1S 1.99196 138 2S 0.70804 139 2PX 0.72339 140 2PY 0.54087 141 2PZ 0.72454 142 3S 0.44539 143 3PX 0.23823 144 3PY 0.10383 145 3PZ 0.23921 146 4XX 0.01351 147 4YY 0.00486 148 4ZZ 0.01365 149 4XY 0.01898 150 4XZ 0.00675 151 4YZ 0.02047 152 18 C 1S 1.99264 153 2S 0.69815 154 2PX 0.60439 155 2PY 0.70705 156 2PZ 0.71233 157 3S 0.48228 158 3PX 0.13475 159 3PY 0.23681 160 3PZ 0.25907 161 4XX 0.00560 162 4YY -0.00070 163 4ZZ 0.00763 164 4XY 0.01050 165 4XZ 0.01486 166 4YZ 0.00796 167 19 H 1S 0.53953 168 2S 0.31925 169 20 H 1S 0.54159 170 2S 0.31470 171 21 H 1S 0.54351 172 2S 0.33700 173 22 H 1S 0.53953 174 2S 0.31925 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89247 178 2PY 0.95955 179 2PZ 1.06570 180 3S 1.01998 181 3PX 0.48929 182 3PY 0.56353 183 3PZ 0.62282 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070549 0.345816 -0.051475 0.009582 -0.039856 0.345632 2 C 0.345816 4.978397 0.654522 -0.051476 -0.033367 -0.025714 3 C -0.051475 0.654522 4.978392 0.345820 -0.025714 -0.033367 4 C 0.009582 -0.051476 0.345820 5.070542 0.345633 -0.039856 5 C -0.039856 -0.033367 -0.025714 0.345633 5.086298 0.357693 6 C 0.345632 -0.025714 -0.033367 -0.039856 0.357693 5.086297 7 H 0.370090 -0.035311 0.006776 -0.000011 0.005162 -0.040577 8 H -0.041981 0.366283 -0.047069 0.005506 -0.000176 0.003483 9 H 0.005506 -0.047069 0.366283 -0.041981 0.003483 -0.000176 10 H -0.000011 0.006776 -0.035311 0.370090 -0.040577 0.005162 11 H 0.001613 0.002125 -0.004798 -0.030501 0.368588 -0.030335 12 H -0.033509 0.005132 0.000880 0.001503 -0.032808 0.362107 13 H 0.001503 0.000880 0.005132 -0.033509 0.362107 -0.032807 14 H -0.030500 -0.004798 0.002125 0.001613 -0.030335 0.368588 15 C 0.347119 -0.033693 -0.017402 -0.048199 -0.024581 -0.025786 16 O -0.045177 0.002474 0.000846 -0.001098 0.000883 -0.001634 17 C 0.001076 -0.000127 -0.000127 0.001077 0.000602 0.000602 18 C -0.048200 -0.017402 -0.033693 0.347119 -0.025786 -0.024581 19 H -0.063395 0.002431 0.001584 0.003265 0.000110 0.006121 20 H -0.000426 0.000015 0.000015 -0.000426 0.000148 0.000148 21 H 0.002674 -0.000110 -0.000110 0.002674 -0.001133 -0.001133 22 H 0.003266 0.001584 0.002431 -0.063393 0.006121 0.000110 23 O -0.001099 0.000846 0.002474 -0.045178 -0.001635 0.000883 7 8 9 10 11 12 1 C 0.370090 -0.041981 0.005506 -0.000011 0.001613 -0.033509 2 C -0.035311 0.366283 -0.047069 0.006776 0.002125 0.005132 3 C 0.006776 -0.047069 0.366283 -0.035311 -0.004798 0.000880 4 C -0.000011 0.005506 -0.041981 0.370090 -0.030501 0.001503 5 C 0.005162 -0.000176 0.003483 -0.040577 0.368588 -0.032808 6 C -0.040577 0.003483 -0.000176 0.005162 -0.030335 0.362107 7 H 0.610101 -0.005881 -0.000131 0.000000 -0.000145 -0.001200 8 H -0.005881 0.592960 -0.006582 -0.000131 -0.000003 -0.000181 9 H -0.000131 -0.006582 0.592960 -0.005881 0.000493 0.000019 10 H 0.000000 -0.000131 -0.005881 0.610101 -0.002393 -0.000134 11 H -0.000145 -0.000003 0.000493 -0.002393 0.591212 0.004162 12 H -0.001200 -0.000181 0.000019 -0.000134 0.004162 0.587262 13 H -0.000134 0.000019 -0.000181 -0.001200 -0.035696 -0.009996 14 H -0.002393 0.000493 -0.000003 -0.000145 -0.010652 -0.035696 15 C -0.036973 0.002220 0.000008 0.005516 0.000201 -0.009895 16 O 0.000839 -0.000051 0.000003 -0.000074 -0.000019 0.009463 17 C -0.000360 0.000001 0.000001 -0.000360 0.000015 -0.000480 18 C 0.005517 0.000008 0.002220 -0.036973 0.004510 0.002526 19 H -0.004994 0.000333 0.000010 -0.000168 0.000008 0.000255 20 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 0.000119 21 H 0.000073 0.000000 0.000000 0.000073 0.000022 0.000190 22 H -0.000168 0.000010 0.000333 -0.004994 -0.000159 -0.000040 23 O -0.000074 0.000003 -0.000051 0.000839 0.000158 -0.000390 13 14 15 16 17 18 1 C 0.001503 -0.030500 0.347119 -0.045177 0.001076 -0.048200 2 C 0.000880 -0.004798 -0.033693 0.002474 -0.000127 -0.017402 3 C 0.005132 0.002125 -0.017402 0.000846 -0.000127 -0.033693 4 C -0.033509 0.001613 -0.048199 -0.001098 0.001077 0.347119 5 C 0.362107 -0.030335 -0.024581 0.000883 0.000602 -0.025786 6 C -0.032807 0.368588 -0.025786 -0.001634 0.000602 -0.024581 7 H -0.000134 -0.002393 -0.036973 0.000839 -0.000360 0.005517 8 H 0.000019 0.000493 0.002220 -0.000051 0.000001 0.000008 9 H -0.000181 -0.000003 0.000008 0.000003 0.000001 0.002220 10 H -0.001200 -0.000145 0.005516 -0.000074 -0.000360 -0.036973 11 H -0.035696 -0.010652 0.000201 -0.000019 0.000015 0.004510 12 H -0.009996 -0.035696 -0.009895 0.009463 -0.000480 0.002526 13 H 0.587258 0.004162 0.002526 -0.000389 -0.000480 -0.009895 14 H 0.004162 0.591212 0.004510 0.000158 0.000015 0.000201 15 C 0.002526 0.004510 4.895956 0.227047 -0.057770 0.330847 16 O -0.000389 0.000158 0.227047 8.257475 0.264207 -0.032037 17 C -0.000480 0.000015 -0.057770 0.264207 4.641952 -0.057770 18 C -0.009895 0.000201 0.330847 -0.032037 -0.057770 4.895962 19 H -0.000040 -0.000159 0.375348 -0.042461 0.005694 -0.036498 20 H 0.000119 -0.000002 0.002829 -0.033603 0.373221 0.002829 21 H 0.000190 0.000022 0.002013 -0.053402 0.352791 0.002014 22 H 0.000255 0.000008 -0.036499 0.002697 0.005694 0.375347 23 O 0.009464 -0.000019 -0.032036 -0.048505 0.264206 0.227045 19 20 21 22 23 1 C -0.063395 -0.000426 0.002674 0.003266 -0.001099 2 C 0.002431 0.000015 -0.000110 0.001584 0.000846 3 C 0.001584 0.000015 -0.000110 0.002431 0.002474 4 C 0.003265 -0.000426 0.002674 -0.063393 -0.045178 5 C 0.000110 0.000148 -0.001133 0.006121 -0.001635 6 C 0.006121 0.000148 -0.001133 0.000110 0.000883 7 H -0.004994 -0.000002 0.000073 -0.000168 -0.000074 8 H 0.000333 0.000000 0.000000 0.000010 0.000003 9 H 0.000010 0.000000 0.000000 0.000333 -0.000051 10 H -0.000168 -0.000002 0.000073 -0.004994 0.000839 11 H 0.000008 -0.000002 0.000022 -0.000159 0.000158 12 H 0.000255 0.000119 0.000190 -0.000040 -0.000390 13 H -0.000040 0.000119 0.000190 0.000255 0.009464 14 H -0.000159 -0.000002 0.000022 0.000008 -0.000019 15 C 0.375348 0.002829 0.002013 -0.036499 -0.032036 16 O -0.042461 -0.033603 -0.053402 0.002697 -0.048505 17 C 0.005694 0.373221 0.352791 0.005694 0.264206 18 C -0.036498 0.002829 0.002014 0.375347 0.227045 19 H 0.615014 0.000248 -0.000608 -0.006016 0.002697 20 H 0.000248 0.617902 -0.073484 0.000248 -0.033602 21 H -0.000608 -0.073484 0.701771 -0.000608 -0.053403 22 H -0.006016 0.000248 -0.000608 0.615014 -0.042461 23 O 0.002697 -0.033602 -0.053403 -0.042461 8.257480 Mulliken charges: 1 1 C -0.148797 2 C -0.118215 3 C -0.118214 4 C -0.148797 5 C -0.280858 6 C -0.280859 7 H 0.129800 8 H 0.130734 9 H 0.130734 10 H 0.129801 11 H 0.141594 12 H 0.150711 13 H 0.150713 14 H 0.141595 15 C 0.126692 16 O -0.507641 17 C 0.206320 18 C 0.126690 19 H 0.141224 20 H 0.143707 21 H 0.119484 22 H 0.141224 23 O -0.507643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018997 2 C 0.012520 3 C 0.012520 4 C -0.018996 5 C 0.011450 6 C 0.011447 15 C 0.267916 16 O -0.507641 17 C 0.469511 18 C 0.267913 23 O -0.507643 Electronic spatial extent (au): = 1323.8375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= -0.0001 XZ= 2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0234 YYY= 0.0003 ZZZ= -2.8508 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5942 XZZ= 5.9709 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7033 YYYY= -446.1387 ZZZZ= -383.2093 XXXY= -0.0009 XXXZ= 18.3445 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -7.7470 ZZZY= 0.0004 XXYY= -234.1637 XXZZ= -209.6011 YYZZ= -135.7998 XXYZ= 0.0001 YYXZ= 4.0965 ZZXY= 0.0003 N-N= 6.768651355886D+02 E-N=-2.518922504332D+03 KE= 4.960157411109D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082179 2.272906 13 O -0.991858 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586307 16 O -0.749561 1.504888 17 O -0.741181 1.507944 18 O -0.641570 1.710409 19 O -0.618470 1.581078 20 O -0.592238 1.505132 21 O -0.587800 1.480900 22 O -0.527941 1.019407 23 O -0.509544 1.090735 24 O -0.497700 1.537380 25 O -0.485261 1.473041 26 O -0.448348 1.147890 27 O -0.437966 1.530514 28 O -0.433316 1.390993 29 O -0.405295 1.380810 30 O -0.405044 1.341053 31 O -0.394953 1.177169 32 O -0.386048 1.201123 33 O -0.376010 1.489382 34 O -0.351925 1.595990 35 O -0.335968 2.232443 36 O -0.323677 1.652634 37 O -0.307107 1.458541 38 O -0.299960 1.564021 39 O -0.262197 2.081962 40 O -0.261260 1.597112 41 O -0.237733 1.751490 42 V 0.012001 1.420131 43 V 0.081308 0.928623 44 V 0.101526 1.057215 45 V 0.109085 0.991370 46 V 0.130884 1.875006 47 V 0.135917 1.155882 48 V 0.140622 1.546505 49 V 0.144995 1.066044 50 V 0.154699 1.194887 51 V 0.171915 1.351359 52 V 0.173280 1.563128 53 V 0.176102 1.276547 54 V 0.202035 1.723133 55 V 0.205304 1.205822 56 V 0.210668 1.601310 57 V 0.220241 1.666743 58 V 0.223649 1.690858 59 V 0.227628 1.186327 60 V 0.239907 1.564302 61 V 0.246739 1.897576 62 V 0.255221 1.660869 63 V 0.280589 1.671451 64 V 0.317101 2.495771 65 V 0.345306 1.893899 66 V 0.398420 2.188048 67 V 0.422394 2.115103 68 V 0.487670 1.683473 69 V 0.500292 1.874923 70 V 0.516239 1.797126 71 V 0.538634 1.935773 72 V 0.552036 2.649901 73 V 0.555048 2.022794 74 V 0.564199 2.301616 75 V 0.595793 2.315345 76 V 0.595978 2.435886 77 V 0.611270 2.342563 78 V 0.622506 2.207581 79 V 0.635244 2.521469 80 V 0.640670 2.283221 81 V 0.667167 2.358600 82 V 0.675206 2.460647 83 V 0.678650 2.701697 84 V 0.710875 2.371453 85 V 0.711420 2.257594 86 V 0.768234 2.206756 87 V 0.784681 2.153943 88 V 0.807886 2.693036 89 V 0.810953 2.249265 90 V 0.825027 2.395190 91 V 0.831579 2.609385 92 V 0.845349 2.784535 93 V 0.848273 2.792886 94 V 0.852545 2.492557 95 V 0.864612 2.688585 96 V 0.867537 2.607173 97 V 0.880281 2.586374 98 V 0.898998 2.533279 99 V 0.916034 2.689553 100 V 0.920730 2.403195 101 V 0.933698 2.518075 102 V 0.940884 2.862098 103 V 0.948589 2.797675 104 V 0.963654 2.540209 105 V 1.026813 2.600016 106 V 1.032062 2.802291 107 V 1.087935 2.312703 108 V 1.106556 2.872498 109 V 1.112236 3.112447 110 V 1.160043 2.386186 111 V 1.174797 2.557173 112 V 1.198250 2.562502 113 V 1.213515 2.288469 114 V 1.256041 2.482520 115 V 1.304697 2.609000 116 V 1.330206 2.550712 117 V 1.373044 2.938994 118 V 1.392209 2.868396 119 V 1.485250 2.626409 120 V 1.488908 2.678647 121 V 1.532448 2.725643 122 V 1.583309 2.743492 123 V 1.608988 2.758661 124 V 1.626649 2.900458 125 V 1.638736 2.834856 126 V 1.671438 2.897478 127 V 1.699201 2.985531 128 V 1.712290 3.009341 129 V 1.743276 2.988643 130 V 1.766139 3.038873 131 V 1.771464 3.106004 132 V 1.781177 3.047478 133 V 1.835455 3.347758 134 V 1.837236 3.057167 135 V 1.871272 3.326288 136 V 1.905990 3.274541 137 V 1.925470 3.387374 138 V 1.932739 3.290498 139 V 1.997074 3.525071 140 V 2.011353 3.877069 141 V 2.014799 3.693340 142 V 2.021778 3.390634 143 V 2.051480 3.637660 144 V 2.056792 3.502419 145 V 2.072629 3.515844 146 V 2.096431 3.527809 147 V 2.124970 3.542138 148 V 2.129598 3.629496 149 V 2.187373 3.452650 150 V 2.210561 3.741697 151 V 2.216173 3.874004 152 V 2.244077 3.806099 153 V 2.263052 3.674878 154 V 2.310624 3.759552 155 V 2.366546 3.767903 156 V 2.373208 3.814507 157 V 2.391221 3.785322 158 V 2.412341 3.733832 159 V 2.441152 4.009330 160 V 2.463037 3.895619 161 V 2.468374 3.929079 162 V 2.488342 3.944735 163 V 2.544562 3.988162 164 V 2.572871 4.036099 165 V 2.623860 4.313215 166 V 2.669987 4.162923 167 V 2.676460 4.200250 168 V 2.695469 4.183632 169 V 2.706655 4.236230 170 V 2.726967 4.238463 171 V 2.777132 4.474562 172 V 2.821761 4.340504 173 V 2.825684 4.374269 174 V 2.868959 4.647942 175 V 2.898674 4.626146 176 V 2.926762 4.663677 177 V 2.990730 4.591582 178 V 3.155966 5.126549 179 V 4.018680 10.853992 180 V 4.174555 10.154315 181 V 4.213947 10.609879 182 V 4.268069 10.215046 183 V 4.274129 10.388655 184 V 4.414550 10.638106 185 V 4.428029 10.558979 186 V 4.560053 10.554793 187 V 4.564673 10.637070 188 V 4.712798 11.132460 189 V 5.031566 12.107947 Total kinetic energy from orbitals= 4.960157411109D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|IA2514|23- Jan-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.791829005,-1. 2957780917,-0.0254314358|C,2.0137933824,-0.6701724727,-0.6654671578|C, 2.0139035586,0.6693497937,-0.6659827922|C,0.79204334,1.2956485137,-0.0 264254536|C,0.6944594372,0.7778069544,1.4355725798|C,0.6943279566,-0.7 768018806,1.4361672472|H,0.81591385,-2.3893615515,-0.0475562711|H,2.81 94533629,-1.2763844974,-1.0713361938|H,2.8196641841,1.2751176037,-1.07 23149017|H,0.8163111679,2.3892106104,-0.0493836007|H,1.5406799396,1.16 90446785,2.0090066591|H,-0.215316948,-1.1760820281,1.8964506473|H,-0.2 151177049,1.1775924722,1.8955493377|H,1.5404785877,-1.1677442713,2.009 9062993|C,-0.4329904874,-0.7775826566,-0.8237789607|O,-1.6909222387,-1 .144891168,-0.2561988543|C,-2.2962201303,0.0002945365,0.3067481218|C,- 0.4328678082,0.7770453891,-0.8243602601|H,-0.4059418904,-1.1861897189, -1.8386455191|H,-3.3644478452,0.0002923679,0.0572137433|H,-2.176865171 3,0.0006734533,1.403017702|H,-0.4057943776,1.184886847,-1.8395341221|O ,-1.6907231699,1.1449781167,-0.2570018145||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.58488|RMSD=8.144e-009|RMSF=5.775e-005|Dipole=0.5489957 ,-0.0000312,0.0426486|Quadrupole=0.316993,-1.3379528,1.0209598,-0.0007 668,-1.6732162,0.0009152|PG=C01 [X(C9H12O2)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 13:51:49 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.791829005,-1.2957780917,-0.0254314358 C,0,2.0137933824,-0.6701724727,-0.6654671578 C,0,2.0139035586,0.6693497937,-0.6659827922 C,0,0.79204334,1.2956485137,-0.0264254536 C,0,0.6944594372,0.7778069544,1.4355725798 C,0,0.6943279566,-0.7768018806,1.4361672472 H,0,0.81591385,-2.3893615515,-0.0475562711 H,0,2.8194533629,-1.2763844974,-1.0713361938 H,0,2.8196641841,1.2751176037,-1.0723149017 H,0,0.8163111679,2.3892106104,-0.0493836007 H,0,1.5406799396,1.1690446785,2.0090066591 H,0,-0.215316948,-1.1760820281,1.8964506473 H,0,-0.2151177049,1.1775924722,1.8955493377 H,0,1.5404785877,-1.1677442713,2.0099062993 C,0,-0.4329904874,-0.7775826566,-0.8237789607 O,0,-1.6909222387,-1.144891168,-0.2561988543 C,0,-2.2962201303,0.0002945365,0.3067481218 C,0,-0.4328678082,0.7770453891,-0.8243602601 H,0,-0.4059418904,-1.1861897189,-1.8386455191 H,0,-3.3644478452,0.0002923679,0.0572137433 H,0,-2.1768651713,0.0006734533,1.403017702 H,0,-0.4057943776,1.184886847,-1.8395341221 O,0,-1.6907231699,1.1449781167,-0.2570018145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5541 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3395 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4281 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.0653 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.7395 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.3536 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.7444 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 108.8417 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 109.9315 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.6977 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 123.8865 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4098 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 123.8865 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.6976 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.0652 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 112.7395 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 106.354 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 108.8413 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 109.9318 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.9788 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.0095 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.9354 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 111.4023 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9579 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.0096 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 108.9789 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.4023 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.9354 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.9576 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 113.8946 calculate D2E/DX2 analytically ! ! A32 A(1,15,18) 109.524 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 109.4535 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 104.917 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.1159 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 111.9022 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 109.1094 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 109.0667 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 110.4958 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 108.3204 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 109.3619 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 109.0674 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 110.4954 calculate D2E/DX2 analytically ! ! A44 A(4,18,15) 109.5242 calculate D2E/DX2 analytically ! ! A45 A(4,18,22) 109.4544 calculate D2E/DX2 analytically ! ! A46 A(4,18,23) 113.8934 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 111.9021 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 104.917 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 107.116 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 109.1095 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.768 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 121.3665 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5026 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.3629 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 58.9588 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -121.9067 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 54.7938 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8886 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -66.7069 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 178.733 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -59.1722 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 57.2323 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -60.3086 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,12) 61.7862 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 178.1907 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -172.9927 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,18) -55.875 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) 67.1486 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -56.7864 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,18) 60.3314 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,19) -176.645 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 64.6694 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,18) -178.2129 calculate D2E/DX2 analytically ! ! D24 D(7,1,15,19) -55.1893 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 179.1127 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -179.1127 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 57.7677 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -179.5031 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,18) -58.9587 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -121.3664 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 1.3628 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,18) 121.9072 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -54.7941 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 66.7065 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -176.8887 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -178.7331 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -57.2325 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 59.1723 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) 60.3086 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,11) -178.1908 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,13) -61.786 calculate D2E/DX2 analytically ! ! D44 D(3,4,18,15) 55.8735 calculate D2E/DX2 analytically ! ! D45 D(3,4,18,22) -67.1507 calculate D2E/DX2 analytically ! ! D46 D(3,4,18,23) 172.9907 calculate D2E/DX2 analytically ! ! D47 D(5,4,18,15) -60.3328 calculate D2E/DX2 analytically ! ! D48 D(5,4,18,22) 176.643 calculate D2E/DX2 analytically ! ! D49 D(5,4,18,23) 56.7843 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,15) 178.2119 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,22) 55.1877 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,23) -64.671 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.6502 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 120.3141 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -120.3135 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 119.0361 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.0004 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 120.6504 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -119.0357 calculate D2E/DX2 analytically ! ! D62 D(1,15,16,17) 108.3193 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) -11.4362 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) -130.5114 calculate D2E/DX2 analytically ! ! D65 D(1,15,18,4) 0.001 calculate D2E/DX2 analytically ! ! D66 D(1,15,18,22) 121.5633 calculate D2E/DX2 analytically ! ! D67 D(1,15,18,23) -122.628 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,4) 122.6314 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) -115.8063 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) 0.0023 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,4) -121.5601 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) 0.0022 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) 115.8109 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 137.6879 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -102.0684 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) 19.0978 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) -19.0961 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -137.6858 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 102.0703 calculate D2E/DX2 analytically ! ! D80 D(4,18,23,17) -108.3227 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) 11.4324 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) 130.5075 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 0.791829 -1.295778 -0.025431 2 6 0 2.013793 -0.670172 -0.665467 3 6 0 2.013904 0.669350 -0.665983 4 6 0 0.792043 1.295649 -0.026425 5 6 0 0.694459 0.777807 1.435573 6 6 0 0.694328 -0.776802 1.436167 7 1 0 0.815914 -2.389362 -0.047556 8 1 0 2.819453 -1.276384 -1.071336 9 1 0 2.819664 1.275118 -1.072315 10 1 0 0.816311 2.389211 -0.049384 11 1 0 1.540680 1.169045 2.009007 12 1 0 -0.215317 -1.176082 1.896451 13 1 0 -0.215118 1.177592 1.895549 14 1 0 1.540479 -1.167744 2.009906 15 6 0 -0.432990 -0.777583 -0.823779 16 8 0 -1.690922 -1.144891 -0.256199 17 6 0 -2.296220 0.000295 0.306748 18 6 0 -0.432868 0.777045 -0.824360 19 1 0 -0.405942 -1.186190 -1.838646 20 1 0 -3.364448 0.000292 0.057214 21 1 0 -2.176865 0.000673 1.403018 22 1 0 -0.405794 1.184887 -1.839534 23 8 0 -1.690723 1.144978 -0.257002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339522 0.000000 4 C 2.591427 2.401145 1.514670 0.000000 5 C 2.538458 2.872569 2.483794 1.554066 0.000000 6 C 1.554064 2.483793 2.872572 2.538459 1.554609 7 H 1.094072 2.184569 3.342656 3.685148 3.499340 8 H 2.281568 1.086881 2.144552 3.437671 3.875551 9 H 3.437671 2.144553 1.086881 2.281568 3.324652 10 H 3.685148 3.342656 2.184569 1.094072 2.194667 11 H 3.282540 3.280147 2.762101 2.172434 1.094524 12 H 2.173086 3.433409 3.865373 3.289632 2.204038 13 H 3.289631 3.865370 3.433408 2.173085 1.094869 14 H 2.172434 2.762106 3.280157 3.282546 2.197903 15 C 1.551151 2.454252 2.847069 2.536684 2.965645 16 O 2.498014 3.757363 4.145495 3.489147 3.499843 17 C 3.365441 4.468886 4.468893 3.365460 3.289823 18 C 2.536684 2.847075 2.454256 1.551147 2.525503 19 H 2.175870 2.738200 3.267081 3.298307 3.973496 20 H 4.354454 5.467840 5.467844 4.354465 4.356504 21 H 3.540395 4.721259 4.721275 3.540436 2.974811 22 H 3.298328 3.267122 2.738237 2.175878 3.478879 23 O 3.489123 4.145487 3.757359 2.497999 2.947663 6 7 8 9 10 6 C 0.000000 7 H 2.194668 0.000000 8 H 3.324653 2.510182 0.000000 9 H 3.875553 4.300413 2.551502 0.000000 10 H 3.499339 4.778573 4.300413 2.510182 0.000000 11 H 2.197903 4.173367 4.135686 3.337903 2.500097 12 H 1.094870 2.512896 4.245898 4.902352 4.190685 13 H 2.204037 4.190686 4.902350 4.245896 2.512892 14 H 1.094524 2.500099 3.337909 4.135696 4.173371 15 C 2.525511 2.181769 3.299770 3.854233 3.491278 16 O 2.947713 2.806504 4.585327 5.183423 4.338072 17 C 3.289809 3.939716 5.449692 5.449703 3.939746 18 C 2.965636 3.491277 3.854240 3.299776 2.181768 19 H 3.478878 2.479628 3.316636 4.129144 4.180771 20 H 4.356495 4.816310 6.414372 6.414379 4.816330 21 H 2.974780 4.095505 5.719834 5.719859 4.095569 22 H 3.973501 4.180790 4.129190 3.316678 2.479632 23 O 3.499790 4.338047 5.183419 4.585332 2.806500 11 12 13 14 15 11 H 0.000000 12 H 2.931862 0.000000 13 H 1.759480 2.353675 0.000000 14 H 2.336789 1.759477 2.931860 0.000000 15 C 3.963509 2.757867 3.356326 3.475137 0.000000 16 O 4.574790 2.610035 3.493129 3.946860 1.428095 17 C 4.357231 2.870745 2.870768 4.357215 2.314046 18 C 3.475129 3.356315 2.757854 3.963505 1.554628 19 H 4.913338 3.739971 4.423584 4.312800 1.094370 20 H 5.407010 3.831928 3.831944 5.406997 3.158272 21 H 3.943660 2.340064 2.340124 3.943622 2.933497 22 H 4.312804 4.423577 3.739954 4.913354 2.209929 23 O 3.946814 3.493065 2.609972 4.574737 2.366298 16 17 18 19 20 16 O 0.000000 17 C 1.412354 0.000000 18 C 2.366294 2.314051 0.000000 19 H 2.038877 3.095741 2.209930 0.000000 20 H 2.051916 1.096986 3.158272 3.708744 0.000000 21 H 2.073996 1.102748 2.933512 3.879845 1.794865 22 H 3.096186 3.095722 1.094370 2.371077 3.708712 23 O 2.289869 1.412353 1.428100 3.096224 2.051924 21 22 23 21 H 0.000000 22 H 3.879845 0.000000 23 O 2.073989 2.038883 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 -0.797438 1.295716 -0.028339 2 6 0 -2.018646 0.669796 -0.669509 3 6 0 -2.018656 -0.669727 -0.669558 4 6 0 -0.797458 -1.295711 -0.028430 5 6 0 -0.701531 -0.777352 1.433495 6 6 0 -0.701516 0.777257 1.433547 7 1 0 -0.821580 2.389290 -0.050872 8 1 0 -2.823902 1.275806 -1.076481 9 1 0 -2.823921 -1.275696 -1.076570 10 1 0 -0.821618 -2.389282 -0.051033 11 1 0 -1.548356 -1.168453 2.006128 12 1 0 0.207589 1.176766 1.894698 13 1 0 0.207567 -1.176909 1.894617 14 1 0 -1.548330 1.168336 2.006213 15 6 0 0.428303 0.777334 -0.825150 16 8 0 1.685579 1.144935 -0.256306 17 6 0 2.290339 -0.000009 0.307710 18 6 0 0.428297 -0.777294 -0.825189 19 1 0 0.402348 1.185585 -1.840188 20 1 0 3.358842 -0.000014 0.059358 21 1 0 2.169770 -0.000014 1.403847 22 1 0 0.402378 -1.185491 -1.840250 23 8 0 1.685551 -1.144934 -0.256310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115182 1.1809859 1.0821694 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.506938850948 2.448548873279 -0.053553799304 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.506938850948 2.448548873279 -0.053553799304 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.506938850948 2.448548873279 -0.053553799304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.506938850948 2.448548873279 -0.053553799304 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.814688457248 1.265730662081 -1.265188771221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.814688457248 1.265730662081 -1.265188771221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.814688457248 1.265730662081 -1.265188771221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.814688457248 1.265730662081 -1.265188771221 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.814706726488 -1.265599764799 -1.265280362893 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.814706726488 -1.265599764799 -1.265280362893 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.814706726488 -1.265599764799 -1.265280362893 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.814706726488 -1.265599764799 -1.265280362893 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.506976449296 -2.448538078264 -0.053724335941 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.506976449296 -2.448538078264 -0.053724335941 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.506976449296 -2.448538078264 -0.053724335941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.506976449296 -2.448538078264 -0.053724335941 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.325700839412 -1.468982027773 2.708912434974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.325700839412 -1.468982027773 2.708912434974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.325700839412 -1.468982027773 2.708912434974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.325700839412 -1.468982027773 2.708912434974 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.325672800345 1.468803137736 2.709011631497 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.325672800345 1.468803137736 2.709011631497 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.325672800345 1.468803137736 2.709011631497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.325672800345 1.468803137736 2.709011631497 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.552560485301 4.515103989364 -0.096134945685 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.552560485301 4.515103989364 -0.096134945685 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.336400735102 2.410923623860 -2.034254399467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.336400735102 2.410923623860 -2.034254399467 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.336437354113 -2.410716942859 -2.034422316506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.336437354113 -2.410716942859 -2.034422316506 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.552633769306 -4.515089388886 -0.096438775088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.552633769306 -4.515089388886 -0.096438775088 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.925969168278 -2.208056123285 3.791032952490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.925969168278 -2.208056123285 3.791032952490 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.392286803500 2.223765488488 3.580460095553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.392286803500 2.223765488488 3.580460095553 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.392244010858 -2.224035062320 3.580308051695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.392244010858 -2.224035062320 3.580308051695 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.925920006775 2.207835362645 3.791192977639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.925920006775 2.207835362645 3.791192977639 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.809376121401 1.468948891550 -1.559307414096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.809376121401 1.468948891550 -1.559307414096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.809376121401 1.468948891550 -1.559307414096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.809376121401 1.468948891550 -1.559307414096 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.185282146773 2.163613683676 -0.484348111953 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.185282146773 2.163613683676 -0.484348111953 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.185282146773 2.163613683676 -0.484348111953 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.185282146773 2.163613683676 -0.484348111953 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.328112604409 -0.000016730533 0.581487814143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.328112604409 -0.000016730533 0.581487814143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.328112604409 -0.000016730533 0.581487814143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.328112604409 -0.000016730533 0.581487814143 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 0.809364689212 -1.468872566905 -1.559381317830 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 0.809364689212 -1.468872566905 -1.559381317830 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 0.809364689212 -1.468872566905 -1.559381317830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 0.809364689212 -1.468872566905 -1.559381317830 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.760326940576 2.240431586911 -3.477451920491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.760326940576 2.240431586911 -3.477451920491 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 6.347291151448 -0.000025707215 0.112170895708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 6.347291151448 -0.000025707215 0.112170895708 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.100271500985 -0.000027177714 2.652886289432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.100271500985 -0.000027177714 2.652886289432 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 0.760384330955 -2.240254084196 -3.477568372472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 0.760384330955 -2.240254084196 -3.477568372472 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.185230482333 -2.163612426554 -0.484356364144 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.185230482333 -2.163612426554 -0.484356364144 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.185230482333 -2.163612426554 -0.484356364144 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.185230482333 -2.163612426554 -0.484356364144 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651355886 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 2\exo_prod_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879971 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 45 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-13 5.64D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10656 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00001 0.00005 0.00134 0.00129 2 2S 0.00002 0.00004 0.00020 -0.00023 -0.00056 3 2PX 0.00003 0.00005 0.00000 -0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 6 3S 0.00049 0.00008 -0.00126 0.00329 0.00682 7 3PX -0.00017 -0.00024 -0.00031 0.00184 0.00257 8 3PY -0.00019 -0.00001 0.00080 -0.00067 -0.00225 9 3PZ 0.00001 -0.00026 -0.00064 -0.00045 -0.00021 10 4XX 0.00002 -0.00001 0.00002 -0.00023 -0.00014 11 4YY 0.00003 0.00002 0.00003 -0.00012 -0.00023 12 4ZZ 0.00001 0.00001 0.00004 -0.00023 -0.00025 13 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 -0.00001 -0.00004 0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 -0.00001 16 2 C 1S 0.00003 0.00002 -0.00003 -0.00009 -0.00008 17 2S 0.00012 0.00008 -0.00009 -0.00022 -0.00022 18 2PX 0.00003 0.00001 -0.00002 -0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00002 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00105 -0.00037 0.00015 0.00059 -0.00006 22 3PX -0.00061 -0.00020 0.00033 0.00023 0.00018 23 3PY 0.00028 -0.00008 -0.00029 0.00011 0.00053 24 3PZ -0.00019 -0.00003 0.00014 0.00008 0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 -0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 -0.00012 28 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 31 3 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 32 2S -0.00010 0.00010 -0.00009 -0.00022 0.00022 33 2PX -0.00003 0.00002 -0.00002 -0.00007 0.00009 34 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 35 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 36 3S 0.00097 -0.00054 0.00015 0.00059 0.00007 37 3PX 0.00057 -0.00030 0.00033 0.00023 -0.00018 38 3PY 0.00029 0.00003 0.00029 -0.00011 0.00053 39 3PZ 0.00019 -0.00006 0.00014 0.00008 -0.00009 40 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 41 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 42 4ZZ -0.00004 0.00006 -0.00003 -0.00011 0.00012 43 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 44 4XZ 0.00001 0.00000 0.00002 -0.00004 0.00006 45 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00003 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 47 2S -0.00001 0.00004 0.00020 -0.00022 0.00056 48 2PX -0.00002 0.00005 0.00000 -0.00008 -0.00023 49 2PY -0.00001 0.00000 0.00004 -0.00006 0.00005 50 2PZ 0.00000 0.00001 0.00003 -0.00001 0.00025 51 3S -0.00047 0.00016 -0.00126 0.00329 -0.00682 52 3PX 0.00012 -0.00027 -0.00031 0.00184 -0.00257 53 3PY -0.00019 0.00004 -0.00080 0.00067 -0.00225 54 3PZ -0.00005 -0.00025 -0.00064 -0.00045 0.00021 55 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 56 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 57 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 58 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 59 4XZ -0.00002 0.00000 -0.00004 0.00006 -0.00006 60 4YZ -0.00001 0.00000 -0.00002 0.00003 -0.00001 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 62 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 63 2PX -0.00005 0.00001 -0.00010 -0.00012 0.00015 64 2PY -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 66 3S 0.00016 0.00037 0.00102 0.00002 -0.00081 67 3PX 0.00019 0.00006 0.00031 0.00055 -0.00164 68 3PY 0.00008 -0.00003 -0.00011 0.00016 -0.00106 69 3PZ -0.00023 -0.00003 -0.00051 -0.00019 0.00037 70 4XX -0.00003 -0.00001 -0.00008 -0.00006 0.00011 71 4YY -0.00002 -0.00002 -0.00006 -0.00010 0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 73 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 74 4XZ 0.00002 -0.00002 0.00002 -0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 77 2S 0.00000 -0.00007 -0.00012 -0.00020 -0.00046 78 2PX 0.00005 0.00000 -0.00010 -0.00012 -0.00015 79 2PY 0.00000 0.00003 0.00004 0.00004 -0.00004 80 2PZ -0.00003 -0.00001 0.00000 0.00015 0.00026 81 3S -0.00009 0.00039 0.00102 0.00002 0.00081 82 3PX -0.00017 0.00009 0.00031 0.00055 0.00164 83 3PY 0.00009 0.00002 0.00011 -0.00016 -0.00106 84 3PZ 0.00022 -0.00007 -0.00051 -0.00019 -0.00037 85 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 86 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 87 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 88 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 89 4XZ -0.00003 -0.00001 0.00002 -0.00005 -0.00005 90 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 91 7 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 92 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 93 8 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 94 2S -0.00018 -0.00003 0.00018 0.00000 -0.00004 95 9 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 96 2S 0.00017 -0.00006 0.00018 0.00000 0.00004 97 10 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 98 2S -0.00003 0.00002 -0.00026 0.00016 -0.00019 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 100 2S 0.00013 -0.00002 0.00017 0.00048 -0.00100 101 12 H 1S 0.00008 0.00002 -0.00009 -0.00002 -0.00019 102 2S -0.00011 -0.00016 -0.00016 -0.00039 -0.00046 103 13 H 1S -0.00007 0.00003 -0.00009 -0.00002 0.00019 104 2S 0.00008 -0.00018 -0.00016 -0.00039 0.00046 105 14 H 1S -0.00003 -0.00001 0.00000 0.00003 0.00009 106 2S -0.00013 0.00000 0.00017 0.00048 0.00100 107 15 C 1S 0.00001 0.00000 -0.00016 0.70221 0.70259 108 2S 0.00012 0.00017 -0.00039 0.03511 0.03656 109 2PX 0.00027 0.00018 0.00001 0.00041 0.00030 110 2PY 0.00010 0.00008 0.00015 -0.00009 0.00004 111 2PZ 0.00011 0.00007 -0.00001 0.00042 0.00051 112 3S -0.00179 -0.00110 0.00126 -0.01053 -0.02626 113 3PX -0.00133 -0.00055 0.00074 0.00038 0.00034 114 3PY -0.00027 -0.00036 -0.00050 -0.00064 0.00514 115 3PZ -0.00053 -0.00010 0.00090 -0.00151 -0.00480 116 4XX 0.00019 0.00010 0.00011 -0.00614 -0.00587 117 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 118 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 119 4XY 0.00006 0.00007 -0.00003 0.00006 -0.00001 120 4XZ 0.00007 0.00005 0.00014 0.00009 0.00006 121 4YZ 0.00003 0.00004 -0.00001 -0.00011 0.00003 122 16 O 1S 0.75967 0.63901 -0.00008 -0.00007 -0.00019 123 2S 0.01964 0.01659 -0.00003 -0.00010 -0.00066 124 2PX -0.00025 -0.00021 -0.00010 0.00009 0.00006 125 2PY -0.00064 -0.00051 0.00002 -0.00001 0.00002 126 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 127 3S 0.01026 0.00849 0.00133 0.00109 0.00555 128 3PX -0.00035 -0.00017 0.00062 -0.00055 -0.00151 129 3PY -0.00026 -0.00036 0.00027 0.00042 -0.00060 130 3PZ -0.00007 -0.00008 0.00032 -0.00027 -0.00005 131 4XX -0.00634 -0.00530 -0.00018 -0.00036 -0.00054 132 4YY -0.00633 -0.00539 -0.00050 -0.00005 -0.00049 133 4ZZ -0.00631 -0.00529 0.00000 -0.00017 -0.00042 134 4XY 0.00001 0.00000 0.00016 -0.00008 -0.00010 135 4XZ -0.00001 -0.00004 -0.00017 -0.00022 -0.00029 136 4YZ 0.00002 0.00002 0.00022 -0.00002 -0.00009 137 17 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 138 2S 0.00003 0.00040 0.04869 -0.00066 0.00000 139 2PX -0.00002 -0.00018 -0.00080 0.00003 0.00000 140 2PY 0.00043 -0.00004 0.00000 0.00000 -0.00016 141 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00026 -0.00297 -0.01388 0.00267 0.00000 143 3PX 0.00005 0.00054 0.00080 -0.00169 0.00000 144 3PY -0.00120 0.00010 0.00000 0.00000 -0.00002 145 3PZ 0.00006 0.00067 -0.00020 -0.00042 0.00000 146 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 147 4YY 0.00003 0.00037 -0.00871 -0.00002 0.00000 148 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 149 4XY -0.00012 0.00001 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00008 0.00005 0.00021 0.00000 151 4YZ -0.00015 0.00001 0.00000 0.00000 -0.00004 152 18 C 1S -0.00001 0.00000 -0.00016 0.70222 -0.70258 153 2S -0.00009 0.00019 -0.00039 0.03511 -0.03656 154 2PX -0.00023 0.00022 0.00001 0.00041 -0.00030 155 2PY 0.00008 -0.00010 -0.00015 0.00009 0.00004 156 2PZ -0.00010 0.00009 -0.00001 0.00042 -0.00051 157 3S 0.00157 -0.00139 0.00126 -0.01053 0.02626 158 3PX 0.00122 -0.00077 0.00074 0.00038 -0.00034 159 3PY -0.00021 0.00040 0.00050 0.00064 0.00514 160 3PZ 0.00050 -0.00019 0.00090 -0.00151 0.00481 161 4XX -0.00017 0.00013 0.00011 -0.00614 0.00587 162 4YY -0.00009 0.00002 -0.00007 -0.00643 0.00582 163 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 164 4XY 0.00005 -0.00008 0.00003 -0.00006 -0.00001 165 4XZ -0.00006 0.00006 0.00014 0.00009 -0.00006 166 4YZ 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-0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070550 0.345816 -0.051475 0.009582 -0.039856 0.345632 2 C 0.345816 4.978397 0.654522 -0.051476 -0.033367 -0.025714 3 C -0.051475 0.654522 4.978392 0.345820 -0.025714 -0.033367 4 C 0.009582 -0.051476 0.345820 5.070542 0.345633 -0.039856 5 C -0.039856 -0.033367 -0.025714 0.345633 5.086298 0.357693 6 C 0.345632 -0.025714 -0.033367 -0.039856 0.357693 5.086297 7 H 0.370090 -0.035311 0.006776 -0.000011 0.005162 -0.040577 8 H -0.041981 0.366283 -0.047069 0.005506 -0.000176 0.003483 9 H 0.005506 -0.047069 0.366283 -0.041981 0.003483 -0.000176 10 H -0.000011 0.006776 -0.035311 0.370090 -0.040577 0.005162 11 H 0.001613 0.002125 -0.004798 -0.030501 0.368588 -0.030335 12 H -0.033509 0.005132 0.000880 0.001503 -0.032808 0.362107 13 H 0.001503 0.000880 0.005132 -0.033509 0.362107 -0.032807 14 H -0.030500 -0.004798 0.002125 0.001613 -0.030335 0.368588 15 C 0.347119 -0.033693 -0.017402 -0.048199 -0.024581 -0.025786 16 O -0.045177 0.002474 0.000846 -0.001098 0.000883 -0.001634 17 C 0.001076 -0.000127 -0.000127 0.001077 0.000602 0.000602 18 C -0.048200 -0.017402 -0.033693 0.347119 -0.025786 -0.024581 19 H -0.063395 0.002431 0.001584 0.003265 0.000110 0.006121 20 H -0.000426 0.000015 0.000015 -0.000426 0.000148 0.000148 21 H 0.002674 -0.000110 -0.000110 0.002674 -0.001133 -0.001133 22 H 0.003266 0.001584 0.002431 -0.063393 0.006121 0.000110 23 O -0.001099 0.000846 0.002474 -0.045179 -0.001635 0.000883 7 8 9 10 11 12 1 C 0.370090 -0.041981 0.005506 -0.000011 0.001613 -0.033509 2 C -0.035311 0.366283 -0.047069 0.006776 0.002125 0.005132 3 C 0.006776 -0.047069 0.366283 -0.035311 -0.004798 0.000880 4 C -0.000011 0.005506 -0.041981 0.370090 -0.030501 0.001503 5 C 0.005162 -0.000176 0.003483 -0.040577 0.368588 -0.032808 6 C -0.040577 0.003483 -0.000176 0.005162 -0.030335 0.362107 7 H 0.610101 -0.005881 -0.000131 0.000000 -0.000145 -0.001200 8 H -0.005881 0.592960 -0.006582 -0.000131 -0.000003 -0.000181 9 H -0.000131 -0.006582 0.592960 -0.005881 0.000493 0.000019 10 H 0.000000 -0.000131 -0.005881 0.610101 -0.002393 -0.000134 11 H -0.000145 -0.000003 0.000493 -0.002393 0.591212 0.004162 12 H -0.001200 -0.000181 0.000019 -0.000134 0.004162 0.587262 13 H -0.000134 0.000019 -0.000181 -0.001200 -0.035696 -0.009996 14 H -0.002393 0.000493 -0.000003 -0.000145 -0.010652 -0.035696 15 C -0.036973 0.002220 0.000008 0.005516 0.000201 -0.009895 16 O 0.000839 -0.000051 0.000003 -0.000074 -0.000019 0.009463 17 C -0.000360 0.000001 0.000001 -0.000360 0.000015 -0.000480 18 C 0.005517 0.000008 0.002220 -0.036973 0.004510 0.002526 19 H -0.004994 0.000333 0.000010 -0.000168 0.000008 0.000255 20 H -0.000002 0.000000 0.000000 -0.000002 -0.000002 0.000119 21 H 0.000073 0.000000 0.000000 0.000073 0.000022 0.000190 22 H -0.000168 0.000010 0.000333 -0.004994 -0.000159 -0.000040 23 O -0.000074 0.000003 -0.000051 0.000839 0.000158 -0.000390 13 14 15 16 17 18 1 C 0.001503 -0.030500 0.347119 -0.045177 0.001076 -0.048200 2 C 0.000880 -0.004798 -0.033693 0.002474 -0.000127 -0.017402 3 C 0.005132 0.002125 -0.017402 0.000846 -0.000127 -0.033693 4 C -0.033509 0.001613 -0.048199 -0.001098 0.001077 0.347119 5 C 0.362107 -0.030335 -0.024581 0.000883 0.000602 -0.025786 6 C -0.032807 0.368588 -0.025786 -0.001634 0.000602 -0.024581 7 H -0.000134 -0.002393 -0.036973 0.000839 -0.000360 0.005517 8 H 0.000019 0.000493 0.002220 -0.000051 0.000001 0.000008 9 H -0.000181 -0.000003 0.000008 0.000003 0.000001 0.002220 10 H -0.001200 -0.000145 0.005516 -0.000074 -0.000360 -0.036973 11 H -0.035696 -0.010652 0.000201 -0.000019 0.000015 0.004510 12 H -0.009996 -0.035696 -0.009895 0.009463 -0.000480 0.002526 13 H 0.587258 0.004162 0.002526 -0.000389 -0.000480 -0.009895 14 H 0.004162 0.591211 0.004510 0.000158 0.000015 0.000201 15 C 0.002526 0.004510 4.895956 0.227047 -0.057770 0.330847 16 O -0.000389 0.000158 0.227047 8.257475 0.264208 -0.032037 17 C -0.000480 0.000015 -0.057770 0.264208 4.641951 -0.057770 18 C -0.009895 0.000201 0.330847 -0.032037 -0.057770 4.895962 19 H -0.000040 -0.000159 0.375348 -0.042461 0.005694 -0.036498 20 H 0.000119 -0.000002 0.002829 -0.033603 0.373221 0.002829 21 H 0.000190 0.000022 0.002013 -0.053402 0.352792 0.002014 22 H 0.000255 0.000008 -0.036499 0.002697 0.005694 0.375347 23 O 0.009464 -0.000019 -0.032036 -0.048505 0.264207 0.227045 19 20 21 22 23 1 C -0.063395 -0.000426 0.002674 0.003266 -0.001099 2 C 0.002431 0.000015 -0.000110 0.001584 0.000846 3 C 0.001584 0.000015 -0.000110 0.002431 0.002474 4 C 0.003265 -0.000426 0.002674 -0.063393 -0.045179 5 C 0.000110 0.000148 -0.001133 0.006121 -0.001635 6 C 0.006121 0.000148 -0.001133 0.000110 0.000883 7 H -0.004994 -0.000002 0.000073 -0.000168 -0.000074 8 H 0.000333 0.000000 0.000000 0.000010 0.000003 9 H 0.000010 0.000000 0.000000 0.000333 -0.000051 10 H -0.000168 -0.000002 0.000073 -0.004994 0.000839 11 H 0.000008 -0.000002 0.000022 -0.000159 0.000158 12 H 0.000255 0.000119 0.000190 -0.000040 -0.000390 13 H -0.000040 0.000119 0.000190 0.000255 0.009464 14 H -0.000159 -0.000002 0.000022 0.000008 -0.000019 15 C 0.375348 0.002829 0.002013 -0.036499 -0.032036 16 O -0.042461 -0.033603 -0.053402 0.002697 -0.048505 17 C 0.005694 0.373221 0.352792 0.005694 0.264207 18 C -0.036498 0.002829 0.002014 0.375347 0.227045 19 H 0.615014 0.000248 -0.000608 -0.006016 0.002697 20 H 0.000248 0.617902 -0.073484 0.000248 -0.033602 21 H -0.000608 -0.073484 0.701771 -0.000608 -0.053403 22 H -0.006016 0.000248 -0.000608 0.615014 -0.042461 23 O 0.002697 -0.033602 -0.053403 -0.042461 8.257480 Mulliken charges: 1 1 C -0.148798 2 C -0.118215 3 C -0.118214 4 C -0.148797 5 C -0.280858 6 C -0.280859 7 H 0.129800 8 H 0.130734 9 H 0.130734 10 H 0.129801 11 H 0.141595 12 H 0.150711 13 H 0.150713 14 H 0.141595 15 C 0.126692 16 O -0.507641 17 C 0.206320 18 C 0.126690 19 H 0.141224 20 H 0.143707 21 H 0.119484 22 H 0.141224 23 O -0.507643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018998 2 C 0.012520 3 C 0.012521 4 C -0.018996 5 C 0.011450 6 C 0.011447 15 C 0.267916 16 O -0.507641 17 C 0.469511 18 C 0.267914 23 O -0.507643 APT charges: 1 1 C 0.045596 2 C -0.029107 3 C -0.029105 4 C 0.045599 5 C 0.072401 6 C 0.072402 7 H -0.046242 8 H 0.006839 9 H 0.006839 10 H -0.046242 11 H -0.039032 12 H -0.023016 13 H -0.023012 14 H -0.039032 15 C 0.439914 16 O -0.690653 17 C 0.841427 18 C 0.439908 19 H -0.066554 20 H -0.075998 21 H -0.105722 22 H -0.066556 23 O -0.690653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000646 2 C -0.022268 3 C -0.022267 4 C -0.000643 5 C 0.010357 6 C 0.010354 15 C 0.373360 16 O -0.690653 17 C 0.659708 18 C 0.373352 23 O -0.690653 Electronic spatial extent (au): = 1323.8375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5026 XY= -0.0001 XZ= 2.2495 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.7996 ZZ= 1.3782 XY= -0.0001 XZ= 2.2495 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0234 YYY= 0.0003 ZZZ= -2.8508 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5942 XZZ= 5.9709 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7034 YYYY= -446.1386 ZZZZ= -383.2093 XXXY= -0.0009 XXXZ= 18.3445 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -7.7471 ZZZY= 0.0004 XXYY= -234.1637 XXZZ= -209.6011 YYZZ= -135.7998 XXYZ= 0.0001 YYXZ= 4.0965 ZZXY= 0.0003 N-N= 6.768651355886D+02 E-N=-2.518922504179D+03 KE= 4.960157407445D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182388 15.889138 12 O -1.082179 2.272906 13 O -0.991858 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586306 16 O -0.749561 1.504888 17 O -0.741182 1.507945 18 O -0.641570 1.710409 19 O -0.618470 1.581078 20 O -0.592238 1.505132 21 O -0.587800 1.480900 22 O -0.527941 1.019406 23 O -0.509543 1.090735 24 O -0.497700 1.537380 25 O -0.485261 1.473041 26 O -0.448348 1.147890 27 O -0.437966 1.530514 28 O -0.433316 1.390992 29 O -0.405295 1.380809 30 O -0.405044 1.341052 31 O -0.394953 1.177169 32 O -0.386048 1.201123 33 O -0.376010 1.489383 34 O -0.351925 1.595990 35 O -0.335968 2.232441 36 O -0.323677 1.652636 37 O -0.307107 1.458542 38 O -0.299960 1.564022 39 O -0.262197 2.081962 40 O -0.261260 1.597111 41 O -0.237733 1.751490 42 V 0.012001 1.420131 43 V 0.081308 0.928623 44 V 0.101526 1.057215 45 V 0.109085 0.991370 46 V 0.130884 1.875005 47 V 0.135917 1.155881 48 V 0.140622 1.546507 49 V 0.144995 1.066046 50 V 0.154699 1.194887 51 V 0.171915 1.351360 52 V 0.173280 1.563127 53 V 0.176102 1.276547 54 V 0.202035 1.723130 55 V 0.205304 1.205822 56 V 0.210668 1.601312 57 V 0.220241 1.666742 58 V 0.223650 1.690859 59 V 0.227628 1.186327 60 V 0.239907 1.564301 61 V 0.246739 1.897577 62 V 0.255221 1.660869 63 V 0.280589 1.671451 64 V 0.317101 2.495770 65 V 0.345306 1.893900 66 V 0.398420 2.188048 67 V 0.422394 2.115103 68 V 0.487670 1.683473 69 V 0.500292 1.874922 70 V 0.516239 1.797125 71 V 0.538634 1.935773 72 V 0.552036 2.649902 73 V 0.555048 2.022794 74 V 0.564199 2.301616 75 V 0.595793 2.315346 76 V 0.595978 2.435886 77 V 0.611270 2.342564 78 V 0.622506 2.207581 79 V 0.635244 2.521469 80 V 0.640670 2.283221 81 V 0.667167 2.358600 82 V 0.675206 2.460647 83 V 0.678650 2.701698 84 V 0.710875 2.371453 85 V 0.711420 2.257594 86 V 0.768234 2.206756 87 V 0.784681 2.153943 88 V 0.807886 2.693035 89 V 0.810953 2.249265 90 V 0.825027 2.395191 91 V 0.831579 2.609384 92 V 0.845349 2.784533 93 V 0.848273 2.792889 94 V 0.852545 2.492557 95 V 0.864612 2.688585 96 V 0.867537 2.607173 97 V 0.880281 2.586374 98 V 0.898998 2.533279 99 V 0.916034 2.689553 100 V 0.920730 2.403195 101 V 0.933698 2.518075 102 V 0.940884 2.862099 103 V 0.948589 2.797675 104 V 0.963654 2.540208 105 V 1.026813 2.600015 106 V 1.032062 2.802291 107 V 1.087935 2.312703 108 V 1.106556 2.872498 109 V 1.112236 3.112447 110 V 1.160043 2.386185 111 V 1.174797 2.557173 112 V 1.198250 2.562502 113 V 1.213515 2.288469 114 V 1.256041 2.482520 115 V 1.304697 2.609000 116 V 1.330206 2.550712 117 V 1.373044 2.938994 118 V 1.392209 2.868396 119 V 1.485250 2.626409 120 V 1.488908 2.678647 121 V 1.532448 2.725643 122 V 1.583309 2.743492 123 V 1.608988 2.758661 124 V 1.626649 2.900458 125 V 1.638736 2.834856 126 V 1.671438 2.897478 127 V 1.699201 2.985531 128 V 1.712290 3.009341 129 V 1.743276 2.988643 130 V 1.766139 3.038873 131 V 1.771464 3.106004 132 V 1.781177 3.047478 133 V 1.835455 3.347758 134 V 1.837236 3.057167 135 V 1.871272 3.326287 136 V 1.905990 3.274541 137 V 1.925469 3.387374 138 V 1.932739 3.290498 139 V 1.997074 3.525068 140 V 2.011353 3.877072 141 V 2.014799 3.693340 142 V 2.021778 3.390634 143 V 2.051480 3.637660 144 V 2.056792 3.502419 145 V 2.072629 3.515844 146 V 2.096431 3.527809 147 V 2.124970 3.542138 148 V 2.129598 3.629496 149 V 2.187373 3.452650 150 V 2.210561 3.741697 151 V 2.216173 3.874004 152 V 2.244077 3.806099 153 V 2.263052 3.674878 154 V 2.310624 3.759552 155 V 2.366546 3.767903 156 V 2.373208 3.814507 157 V 2.391221 3.785322 158 V 2.412341 3.733832 159 V 2.441152 4.009330 160 V 2.463037 3.895621 161 V 2.468374 3.929078 162 V 2.488342 3.944735 163 V 2.544562 3.988162 164 V 2.572871 4.036099 165 V 2.623860 4.313215 166 V 2.669987 4.162923 167 V 2.676460 4.200250 168 V 2.695469 4.183632 169 V 2.706655 4.236230 170 V 2.726967 4.238463 171 V 2.777132 4.474562 172 V 2.821761 4.340504 173 V 2.825684 4.374269 174 V 2.868959 4.647942 175 V 2.898674 4.626146 176 V 2.926762 4.663677 177 V 2.990730 4.591582 178 V 3.155966 5.126549 179 V 4.018680 10.853992 180 V 4.174555 10.154315 181 V 4.213947 10.609879 182 V 4.268069 10.215046 183 V 4.274129 10.388655 184 V 4.414550 10.638106 185 V 4.428029 10.558979 186 V 4.560053 10.554793 187 V 4.564673 10.637070 188 V 4.712798 11.132460 189 V 5.031566 12.107947 Total kinetic energy from orbitals= 4.960157407445D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.202 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 --- -9.0947 -1.7221 -0.0008 0.0001 0.0005 6.7447 Low frequencies --- 109.2822 159.5037 236.6410 Diagonal vibrational polarizability: 12.1004833 3.4683048 9.8003847 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 -- 109.2804 159.5017 236.6403 Red. masses -- 5.2670 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8251 4.4599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 2 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 3 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 4 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 5 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 6 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 7 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 8 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 9 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 10 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 11 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 12 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 13 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 14 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 15 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 16 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 17 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 18 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 19 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 20 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 21 1 0.00 -0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 22 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 23 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 4 5 6 A A A Frequencies -- 250.4013 349.9543 366.8569 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 2 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 4 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 5 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 6 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 7 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 8 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 9 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 10 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 11 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 12 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 13 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 14 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 15 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 16 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 17 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 18 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 19 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 20 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 22 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 23 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2785 489.1119 584.4450 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9163 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.02 2 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 3 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 4 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 5 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 6 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 7 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 8 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 9 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 10 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 11 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 12 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 13 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 14 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 15 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 16 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 17 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 18 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 19 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 20 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 22 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 23 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 10 11 12 A A A Frequencies -- 621.1119 638.8543 717.0261 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 4 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 5 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 6 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 7 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 8 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 9 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 10 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 11 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 12 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 13 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 14 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 15 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 16 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 17 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 18 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 19 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 20 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 21 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 22 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 23 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 13 14 15 A A A Frequencies -- 744.0028 793.4599 797.3701 Red. masses -- 9.8963 5.1448 3.9113 Frc consts -- 3.2276 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 -0.08 -0.11 0.01 -0.08 0.20 -0.02 2 6 -0.03 0.00 0.00 -0.11 0.10 -0.05 0.03 0.01 -0.03 3 6 -0.03 0.00 0.00 0.11 0.10 0.05 0.03 -0.01 -0.03 4 6 -0.04 -0.04 0.01 0.08 -0.11 -0.01 -0.08 -0.20 -0.02 5 6 0.00 -0.01 0.03 0.06 0.02 0.02 -0.03 -0.08 0.16 6 6 0.00 0.01 0.03 -0.06 0.02 -0.02 -0.03 0.08 0.16 7 1 -0.16 0.04 0.07 0.22 -0.11 -0.06 -0.20 0.20 -0.04 8 1 -0.02 -0.01 -0.04 -0.15 0.03 -0.06 -0.16 -0.15 0.10 9 1 -0.02 0.01 -0.04 0.15 0.03 0.06 -0.16 0.15 0.10 10 1 -0.16 -0.04 0.07 -0.22 -0.11 0.06 -0.20 -0.20 -0.04 11 1 0.02 0.00 0.06 -0.09 0.05 -0.19 0.08 -0.13 0.28 12 1 0.01 0.02 0.01 0.07 0.07 -0.31 0.07 -0.02 0.06 13 1 0.01 -0.02 0.01 -0.07 0.07 0.31 0.07 0.02 0.06 14 1 0.02 0.00 0.06 0.09 0.05 0.19 0.08 0.13 0.28 15 6 0.12 0.17 0.00 0.02 -0.20 0.14 0.03 0.11 -0.18 16 8 0.05 0.48 0.04 0.18 0.15 0.05 0.02 -0.06 0.03 17 6 -0.18 0.00 -0.16 0.00 0.04 0.00 0.05 0.00 0.04 18 6 0.12 -0.17 0.00 -0.02 -0.20 -0.15 0.03 -0.11 -0.18 19 1 0.03 0.05 -0.05 0.00 -0.16 0.18 0.17 0.25 -0.13 20 1 -0.16 0.00 0.02 0.00 -0.27 0.00 0.04 0.00 0.00 21 1 -0.44 0.00 -0.23 0.00 -0.03 0.00 0.12 0.00 0.05 22 1 0.03 -0.05 -0.05 0.01 -0.16 -0.18 0.17 -0.25 -0.13 23 8 0.05 -0.48 0.04 -0.18 0.15 -0.05 0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7675 835.2472 870.3141 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4255 4.5303 7.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 2 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 3 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 4 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 5 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 6 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 7 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 8 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 9 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 10 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 11 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 12 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 13 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 14 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 16 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 18 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 19 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 20 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 22 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 23 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 19 20 21 A A A Frequencies -- 952.4249 962.5365 964.1259 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9536 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 2 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 3 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 4 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 5 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 6 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 7 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 8 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 9 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 10 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 11 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 12 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 13 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 14 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 15 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 16 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 17 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 18 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 19 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 20 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.02 0.00 22 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 23 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5936 999.4907 1025.1732 Red. masses -- 2.7321 4.8961 4.5442 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0444 16.5745 10.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 2 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 3 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 4 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 5 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 7 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 8 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 9 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 10 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 11 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 12 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 13 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 14 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 15 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 16 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 17 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 18 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 19 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 20 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 22 1 -0.27 -0.01 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 23 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8103 1052.1459 1066.6804 Red. masses -- 2.4748 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0648 1.0817 11.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.07 0.01 0.05 0.16 -0.10 0.00 0.02 2 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 3 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 4 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 5 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 6 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 7 1 -0.04 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 8 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 9 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 10 1 -0.04 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 11 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 12 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 13 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 15 6 0.05 -0.10 -0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 16 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 17 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 18 6 0.05 0.10 -0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 19 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 20 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 21 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 23 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5907 1117.5061 1138.1842 Red. masses -- 2.8447 2.7905 2.1697 Frc consts -- 2.0008 2.0532 1.6561 IR Inten -- 24.3537 12.6070 130.2208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 2 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 3 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 4 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 5 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 7 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 8 1 -0.18 -0.17 0.05 0.03 0.08 0.01 0.13 0.27 0.08 9 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 0.13 -0.27 0.08 10 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 11 1 -0.02 0.11 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 12 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 13 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 14 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 15 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 16 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 17 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 18 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 19 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 0.02 -0.27 -0.11 20 1 0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 -0.24 21 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 22 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 0.02 0.27 -0.11 23 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0907 1169.3511 1191.2040 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6733 IR Inten -- 26.5532 8.3605 111.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 2 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 5 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 8 1 0.22 0.43 0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 9 1 0.22 -0.43 0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 10 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 11 1 0.00 -0.05 -0.04 0.01 0.34 0.25 0.01 0.04 0.04 12 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 13 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 14 1 0.00 0.05 -0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 15 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 0.03 16 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 17 6 0.02 0.00 -0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 18 6 -0.02 0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 0.03 19 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 20 1 0.11 0.00 0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 21 1 -0.29 0.00 -0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 22 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 23 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 34 35 36 A A A Frequencies -- 1208.3877 1219.2431 1268.6885 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3841 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 5 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 7 1 0.20 0.03 0.31 0.00 0.00 -0.04 0.34 0.01 -0.06 8 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 9 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 10 1 0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 0.01 0.06 11 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.04 -0.39 -0.10 12 1 -0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 0.40 -0.13 13 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 0.40 0.13 14 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 -0.04 -0.39 0.10 15 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 17 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 18 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 19 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 0.05 0.15 0.03 20 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 21 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 22 1 0.06 0.05 -0.02 0.02 0.07 -0.03 -0.05 0.15 -0.03 23 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1734 1303.4481 1326.1230 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 2 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 3 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 4 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 5 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 6 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 7 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 8 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 9 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 10 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 11 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 12 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 13 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 14 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 15 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 16 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 19 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 23 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2133 1348.1795 1372.8917 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 2 6 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 3 6 0.02 -0.04 0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 4 6 0.05 -0.01 -0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 5 6 0.00 0.02 0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 6 6 0.00 0.02 -0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 7 1 0.34 0.00 -0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 8 1 0.13 0.22 0.07 0.07 0.15 0.04 0.03 0.03 0.03 9 1 -0.13 0.22 -0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 10 1 -0.34 0.00 0.04 0.14 0.00 -0.35 0.47 0.04 0.00 11 1 -0.02 -0.05 -0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 12 1 -0.01 -0.15 0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 13 1 0.01 -0.15 -0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 14 1 0.02 -0.05 0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 15 6 0.01 0.07 0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 16 8 0.02 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.01 0.07 -0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 19 1 -0.13 -0.43 -0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 20 1 0.00 0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 21 1 0.00 0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 22 1 0.13 -0.43 0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 23 8 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1379.6277 1394.4744 1397.2931 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2760 0.2829 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 2 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 3 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 4 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 5 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 6 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 7 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 8 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 9 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 10 1 -0.03 0.03 0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 11 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 12 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 13 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 14 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 15 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 19 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 20 1 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 22 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 23 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5449 1458.1023 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2593 1.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 2 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 7 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 8 1 0.20 0.42 0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 9 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 10 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 11 1 0.01 0.16 0.11 0.00 0.01 0.01 0.32 -0.24 0.28 12 1 -0.01 0.16 -0.11 0.00 0.01 0.00 0.29 -0.27 -0.32 13 1 0.01 0.16 0.11 0.00 0.01 0.00 -0.29 -0.27 0.32 14 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 -0.24 -0.28 15 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 19 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 -0.01 0.00 0.00 20 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 22 1 0.35 0.20 -0.07 0.18 -0.08 0.03 0.01 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9184 1590.5964 1688.6069 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4804 4.9341 1.0689 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 0.01 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 7 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 10 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 11 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 0.04 0.00 0.05 12 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 13 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 14 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 0.04 0.00 0.05 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 20 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3912 3066.3913 3068.2181 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8294 16.5067 90.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 12 1 -0.01 0.00 -0.01 0.40 0.16 0.19 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 20 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.04 0.10 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4780 3076.0734 3087.0811 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7483 33.6926 75.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 -0.01 0.01 6 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 0.01 0.01 7 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 0.01 11 1 0.06 0.03 -0.04 0.38 0.16 -0.24 0.09 0.04 -0.06 12 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 -0.07 -0.03 -0.04 13 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 -0.07 0.03 -0.04 14 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 0.09 -0.04 -0.06 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.05 19 1 0.01 -0.26 0.64 0.00 -0.02 0.04 -0.01 0.24 -0.57 20 1 0.00 0.00 0.00 -0.05 0.00 0.01 0.14 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 -0.01 -0.24 -0.57 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8723 3099.6170 3100.3831 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2317 0.1992 5.4632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 8 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 9 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 10 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 11 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 12 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 13 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 14 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0315 3183.2217 3205.5123 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4646 8.3748 31.6067 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 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 9 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 10 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.203531528.164921667.70667 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.2 (Joules/Mol) 125.67715 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.49 340.47 360.27 503.51 (Kelvin) 527.82 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.19 1370.33 1384.87 1387.16 1420.93 1438.04 1474.99 1481.67 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.87 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.45 2217.04 2288.51 2429.53 4290.99 4411.85 4414.48 4422.04 4425.78 4441.62 4454.26 4459.65 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849328D-77 -77.070924 -177.462361 Total V=0 0.112450D+16 15.050959 34.656114 Vib (Bot) 0.212843D-90 -90.671941 -208.779859 Vib (Bot) 1 0.187447D+01 0.272879 0.628327 Vib (Bot) 2 0.126768D+01 0.103008 0.237185 Vib (Bot) 3 0.829864D+00 -0.080993 -0.186494 Vib (Bot) 4 0.779288D+00 -0.108302 -0.249375 Vib (Bot) 5 0.527226D+00 -0.278003 -0.640126 Vib (Bot) 6 0.497329D+00 -0.303356 -0.698504 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339257D+00 -0.469472 -1.080998 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348736 Vib (V=0) 0.281801D+02 1.449943 3.338617 Vib (V=0) 1 0.244001D+01 0.387392 0.892003 Vib (V=0) 2 0.186272D+01 0.270147 0.622037 Vib (V=0) 3 0.146885D+01 0.166978 0.384481 Vib (V=0) 4 0.142590D+01 0.154089 0.354803 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081067 0.186663 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070550 0.000032748 -0.000026837 2 6 -0.000069076 -0.000045586 0.000038069 3 6 -0.000069383 0.000045737 0.000038242 4 6 0.000071782 -0.000033242 -0.000025785 5 6 0.000003110 -0.000058939 0.000021268 6 6 0.000002729 0.000058976 0.000022248 7 1 -0.000000157 0.000013327 0.000003835 8 1 -0.000000618 -0.000008899 -0.000004493 9 1 -0.000000619 0.000008808 -0.000004629 10 1 -0.000000244 -0.000013293 0.000003603 11 1 -0.000010383 0.000010794 0.000020339 12 1 0.000043374 -0.000008688 -0.000009991 13 1 0.000043321 0.000008810 -0.000009661 14 1 -0.000010266 -0.000010676 0.000020104 15 6 -0.000050074 -0.000087484 -0.000019468 16 8 0.000069892 -0.000089509 -0.000084173 17 6 -0.000226475 -0.000000702 0.000208456 18 6 -0.000052924 0.000087934 -0.000018359 19 1 -0.000019831 0.000013818 0.000027838 20 1 0.000094030 0.000000423 -0.000025729 21 1 0.000059810 -0.000000296 -0.000115930 22 1 -0.000019234 -0.000013259 0.000028000 23 8 0.000070686 0.000089199 -0.000086948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226475 RMS 0.000057746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109560 RMS 0.000024755 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056617 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R3 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R6 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R9 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R22 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A2 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A3 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A4 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A5 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A6 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A7 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A8 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A9 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A10 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A11 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A12 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A14 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A15 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A22 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A27 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A28 1.94434 0.00002 0.00000 0.00022 0.00022 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 14:04:28 2017.