Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7872. 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 15-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- endo T S.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -2.1301 1.25 0. C -3.9887 0.57528 1.17695 C -3.98864 3.30806 1.177 C -2.1301 2.6334 0.00006 H -2.43529 0.59551 -0.80495 H -2.43531 3.28797 -0.80481 C -3.69942 1.23592 2.35675 C -3.69939 2.64736 2.35678 H -3.84976 4.38701 1.12843 H -3.84989 -0.50367 1.12833 C -4.96858 2.72055 0.1827 H -5.9736 3.08166 0.44101 H -4.76864 3.11347 -0.82326 C -4.96866 1.16288 0.18271 H -5.9737 0.80189 0.44113 H -4.76886 0.76993 -0.82326 O -1.08872 3.08571 0.80691 O -1.08874 0.79762 0.80682 H -3.25609 0.69627 3.1898 H -3.25603 3.18696 3.18985 C -0.29846 1.94165 1.09759 H -0.03032 1.94161 2.15778 H 0.60878 1.94166 0.46759 Add virtual bond connecting atoms C1 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H5 and H16 Dist= 4.42D+00. Add virtual bond connecting atoms H6 and H13 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(5,16) 2.3401 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3399 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(8,20) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.0498 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.5852 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 102.2615 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.2471 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 108.9511 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 116.4617 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.3155 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 99.4819 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 94.1913 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 119.0002 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 120.6687 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.9486 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 97.3165 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 99.4794 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 94.1902 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 120.6698 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 115.9484 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.0512 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.2479 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 108.951 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.582 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 102.2619 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 116.4619 calculate D2E/DX2 analytically ! ! A25 A(1,5,16) 104.0128 calculate D2E/DX2 analytically ! ! A26 A(4,6,13) 104.0146 calculate D2E/DX2 analytically ! ! A27 A(2,7,8) 118.5411 calculate D2E/DX2 analytically ! ! A28 A(2,7,19) 120.131 calculate D2E/DX2 analytically ! ! A29 A(8,7,19) 119.762 calculate D2E/DX2 analytically ! ! A30 A(3,8,7) 118.5411 calculate D2E/DX2 analytically ! ! A31 A(3,8,20) 120.1306 calculate D2E/DX2 analytically ! ! A32 A(7,8,20) 119.7622 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 108.0587 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 110.1643 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8252 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3236 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 109.1845 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 110.9627 calculate D2E/DX2 analytically ! ! A39 A(6,13,11) 101.5949 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 108.0578 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 110.165 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 109.1843 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 110.9629 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3239 calculate D2E/DX2 analytically ! ! A46 A(5,16,14) 101.59 calculate D2E/DX2 analytically ! ! A47 A(4,17,21) 105.839 calculate D2E/DX2 analytically ! ! A48 A(1,18,21) 105.8388 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.2921 calculate D2E/DX2 analytically ! ! A50 A(17,21,22) 109.5616 calculate D2E/DX2 analytically ! ! A51 A(17,21,23) 109.8908 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5615 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.8898 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.583 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.0955 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -178.2269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 64.5758 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.1712 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 53.0398 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -64.1574 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 57.3779 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,10) -63.7535 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,14) 179.0493 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5778 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 109.8881 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5796 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0022 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -148.5319 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -109.888 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 148.5347 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,16) 37.1002 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,16) -73.3665 calculate D2E/DX2 analytically ! ! D21 D(18,1,5,16) 140.1035 calculate D2E/DX2 analytically ! ! D22 D(2,1,18,21) -123.791 calculate D2E/DX2 analytically ! ! D23 D(4,1,18,21) -10.7202 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,21) 141.6232 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) 66.0239 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,19) -99.6771 calculate D2E/DX2 analytically ! ! D27 D(10,2,7,8) 171.1568 calculate D2E/DX2 analytically ! ! D28 D(10,2,7,19) 5.4558 calculate D2E/DX2 analytically ! ! D29 D(14,2,7,8) -33.2875 calculate D2E/DX2 analytically ! ! D30 D(14,2,7,19) 161.0115 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) -69.52 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) 169.6683 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 55.0955 calculate D2E/DX2 analytically ! ! D34 D(7,2,14,11) 31.5433 calculate D2E/DX2 analytically ! ! D35 D(7,2,14,15) -89.2684 calculate D2E/DX2 analytically ! ! D36 D(7,2,14,16) 156.1588 calculate D2E/DX2 analytically ! ! D37 D(10,2,14,11) -172.1913 calculate D2E/DX2 analytically ! ! D38 D(10,2,14,15) 66.997 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,16) -47.5758 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,1) 57.0966 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) -174.1702 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,17) -57.3774 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) 178.2278 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) -53.039 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,17) 63.7538 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,1) -64.5759 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,6) 64.1573 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,17) -179.0499 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,7) -66.0254 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,20) 99.6756 calculate D2E/DX2 analytically ! ! D51 D(9,3,8,7) -171.156 calculate D2E/DX2 analytically ! ! D52 D(9,3,8,20) -5.455 calculate D2E/DX2 analytically ! ! D53 D(11,3,8,7) 33.2855 calculate D2E/DX2 analytically ! ! D54 D(11,3,8,20) -161.0135 calculate D2E/DX2 analytically ! ! D55 D(4,3,11,12) -169.6597 calculate D2E/DX2 analytically ! ! D56 D(4,3,11,13) -55.0871 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,14) 69.5277 calculate D2E/DX2 analytically ! ! D58 D(8,3,11,12) 89.2763 calculate D2E/DX2 analytically ! ! D59 D(8,3,11,13) -156.1512 calculate D2E/DX2 analytically ! ! D60 D(8,3,11,14) -31.5364 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -66.9918 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 47.5808 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 172.1955 calculate D2E/DX2 analytically ! ! D64 D(1,4,6,13) 73.3605 calculate D2E/DX2 analytically ! ! D65 D(3,4,6,13) -37.1056 calculate D2E/DX2 analytically ! ! D66 D(17,4,6,13) -140.1077 calculate D2E/DX2 analytically ! ! D67 D(1,4,17,21) 10.7194 calculate D2E/DX2 analytically ! ! D68 D(3,4,17,21) 123.7919 calculate D2E/DX2 analytically ! ! D69 D(6,4,17,21) -141.6257 calculate D2E/DX2 analytically ! ! D70 D(1,5,16,14) -19.5605 calculate D2E/DX2 analytically ! ! D71 D(4,6,13,11) 19.5706 calculate D2E/DX2 analytically ! ! D72 D(2,7,8,3) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(2,7,8,20) -165.7553 calculate D2E/DX2 analytically ! ! D74 D(19,7,8,3) 165.7548 calculate D2E/DX2 analytically ! ! D75 D(19,7,8,20) -0.0002 calculate D2E/DX2 analytically ! ! D76 D(3,11,13,6) 35.5076 calculate D2E/DX2 analytically ! ! D77 D(12,11,13,6) 151.8048 calculate D2E/DX2 analytically ! ! D78 D(14,11,13,6) -90.1704 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.0044 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 120.1626 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -124.1827 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -120.1728 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -0.0058 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6489 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 124.1728 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6601 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -0.0055 calculate D2E/DX2 analytically ! ! D88 D(2,14,16,5) -35.5157 calculate D2E/DX2 analytically ! ! D89 D(11,14,16,5) 90.163 calculate D2E/DX2 analytically ! ! D90 D(15,14,16,5) -151.8123 calculate D2E/DX2 analytically ! ! D91 D(4,17,21,18) -17.2642 calculate D2E/DX2 analytically ! ! D92 D(4,17,21,22) -136.1305 calculate D2E/DX2 analytically ! ! D93 D(4,17,21,23) 102.179 calculate D2E/DX2 analytically ! ! D94 D(1,18,21,17) 17.2645 calculate D2E/DX2 analytically ! ! D95 D(1,18,21,22) 136.1309 calculate D2E/DX2 analytically ! ! D96 D(1,18,21,23) -102.1793 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130102 1.250000 0.000000 2 6 0 -3.988703 0.575282 1.176946 3 6 0 -3.988635 3.308063 1.177003 4 6 0 -2.130098 2.633399 0.000059 5 1 0 -2.435291 0.595512 -0.804947 6 1 0 -2.435311 3.287969 -0.804811 7 6 0 -3.699419 1.235924 2.356746 8 6 0 -3.699387 2.647358 2.356775 9 1 0 -3.849763 4.387006 1.128427 10 1 0 -3.849893 -0.503667 1.128330 11 6 0 -4.968580 2.720551 0.182700 12 1 0 -5.973603 3.081659 0.441008 13 1 0 -4.768637 3.113469 -0.823255 14 6 0 -4.968662 1.162883 0.182711 15 1 0 -5.973699 0.801889 0.441126 16 1 0 -4.768857 0.769927 -0.823257 17 8 0 -1.088715 3.085707 0.806912 18 8 0 -1.088736 0.797616 0.806820 19 1 0 -3.256087 0.696273 3.189796 20 1 0 -3.256034 3.186958 3.189846 21 6 0 -0.298460 1.941653 1.097588 22 1 0 -0.030319 1.941609 2.157778 23 1 0 0.608780 1.941661 0.467593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301053 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383399 3.012527 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212275 0.000000 6 H 2.212282 3.701224 2.518096 1.081403 2.692457 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382772 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814565 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450912 12 H 4.280416 3.280756 2.129095 3.894599 4.500331 13 H 3.333487 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280448 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853452 2.931884 1.392865 3.257672 18 O 1.392858 2.931934 3.853413 2.259513 2.109941 19 H 3.427719 2.145444 3.377782 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427667 4.831934 21 C 2.244548 3.935881 3.935832 2.244545 3.161927 22 H 3.089242 4.300893 4.300858 3.089239 4.046431 23 H 2.863305 4.848404 4.848355 2.863310 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975462 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134907 0.000000 10 H 4.484928 2.134906 3.385364 4.890673 0.000000 11 C 2.777516 2.922561 2.518494 2.218834 3.541364 12 H 3.756879 3.499815 3.005135 2.585957 4.223401 13 H 2.339915 3.844582 3.387203 2.505053 4.211466 14 C 3.450950 2.518480 2.922547 3.541367 2.218835 15 H 4.500349 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555202 3.067545 3.069224 4.539936 18 O 3.257680 3.067581 3.555194 4.539870 3.069315 19 H 4.831920 1.087078 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087077 2.458064 4.268867 21 C 3.161933 3.694598 3.694574 4.311897 4.311985 22 H 4.046431 3.741641 3.741623 4.650557 4.650622 23 H 3.563432 4.756842 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.098320 1.746802 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203809 2.897220 2.343542 1.098321 1.746806 17 O 3.946686 4.898575 4.024927 4.375028 5.404877 18 O 4.374974 5.404868 4.643489 3.946740 4.898634 19 H 4.009110 4.542114 4.922928 3.491876 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822211 5.825629 5.004525 4.822268 5.825662 22 H 5.375324 6.290440 5.719394 5.375364 6.290439 23 H 5.638686 6.680424 5.652967 5.638751 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643677 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222716 4.010605 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830909 3.830871 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888580 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 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 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534202 0.9990919 0.9274643 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428177486120 -1.307080351922 -1.681871422168 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 1.428177486120 -1.307080351922 -1.681871422168 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 1.428177486120 -1.307080351922 -1.681871422168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428177486120 -1.307080351922 -1.681871422168 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084069349474 -2.582112712021 0.542234191027 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 -2.084069349474 -2.582112712021 0.542234191027 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 -2.084069349474 -2.582112712021 0.542234191027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084069349474 -2.582112712021 0.542234191027 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083941029200 2.582094959137 0.542341905417 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 -2.083941029200 2.582094959137 0.542341905417 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 -2.083941029200 2.582094959137 0.542341905417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083941029200 2.582094959137 0.542341905417 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.428184953345 1.307164890586 -1.681759928326 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 1.428184953345 1.307164890586 -1.681759928326 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 1.428184953345 1.307164890586 -1.681759928326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.428184953345 1.307164890586 -1.681759928326 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.851453900724 -2.543883449407 -3.203000803656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.851453900724 -2.543883449407 -3.203000803656 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.851415927770 2.544122905162 -3.202743800902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.851415927770 2.544122905162 -3.202743800902 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.537401858629 -1.333680240968 2.771733082606 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 C7 Shell 22 SP 3 bf 66 - 69 -1.537401858629 -1.333680240968 2.771733082606 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 C7 Shell 23 SP 1 bf 70 - 73 -1.537401858629 -1.333680240968 2.771733082606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.537401858629 -1.333680240968 2.771733082606 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -1.537341480930 1.333543473677 2.771787884663 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 C8 Shell 26 SP 3 bf 81 - 84 -1.537341480930 1.333543473677 2.771787884663 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 C8 Shell 27 SP 1 bf 85 - 88 -1.537341480930 1.333543473677 2.771787884663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -1.537341480930 1.333543473677 2.771787884663 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821511053176 4.621001751334 0.450546568786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821511053176 4.621001751334 0.450546568786 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821756393465 -4.621030824173 0.450363265351 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 -1.821756393465 -4.621030824173 0.450363265351 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935768665556 1.471858114411 -1.336618457690 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 C11 Shell 34 SP 3 bf 100 - 103 -3.935768665556 1.471858114411 -1.336618457690 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 C11 Shell 35 SP 1 bf 104 - 107 -3.935768665556 1.471858114411 -1.336618457690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935768665556 1.471858114411 -1.336618457690 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -5.834986916738 2.154253272202 -0.848487079757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -5.834986916738 2.154253272202 -0.848487079757 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -3.557931179407 2.214365540343 -3.237597909697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -3.557931179407 2.214365540343 -3.237597909697 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935923519871 -1.471707811554 -1.336597670702 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935923519871 -1.471707811554 -1.336597670702 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935923519871 -1.471707811554 -1.336597670702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935923519871 -1.471707811554 -1.336597670702 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.835168179365 -2.153887673773 -0.848264092073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.835168179365 -2.153887673773 -0.848264092073 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -3.558346763848 -2.214287020587 -3.237601689149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -3.558346763848 -2.214287020587 -3.237601689149 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396113592813 2.161903207313 -0.157028728829 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 O17 Shell 50 SP 3 bf 138 - 141 3.396113592813 2.161903207313 -0.157028728829 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 O17 Shell 51 SP 1 bf 142 - 145 3.396113592813 2.161903207313 -0.157028728829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396113592813 2.161903207313 -0.157028728829 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396074060198 -2.161962149809 -0.157202583633 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 O18 Shell 54 SP 3 bf 153 - 156 3.396074060198 -2.161962149809 -0.157202583633 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 O18 Shell 55 SP 1 bf 157 - 160 3.396074060198 -2.161962149809 -0.157202583633 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396074060198 -2.161962149809 -0.157202583633 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.699625756922 -2.353472808926 4.345969437606 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 -0.699625756922 -2.353472808926 4.345969437606 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.699525766496 2.353239724364 4.346063923913 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 -0.699525766496 2.353239724364 4.346063923913 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889479193774 -0.000045481549 0.392269304574 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 C21 Shell 62 SP 3 bf 172 - 175 4.889479193774 -0.000045481549 0.392269304574 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 C21 Shell 63 SP 1 bf 176 - 179 4.889479193774 -0.000045481549 0.392269304574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889479193774 -0.000045481549 0.392269304574 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396192248775 -0.000128611729 2.395738053398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396192248775 -0.000128611729 2.395738053398 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603914330573 -0.000030303616 -0.798248710514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603914330573 -0.000030303616 -0.798248710514 0.1612777588D+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 649.1501954615 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= 1.09D-03 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=164758057. 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) = -500.490586537 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-01 2.10D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-06 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-09 4.99D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 383 with 72 vectors. 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01190 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70138 0.70302 2 2S -0.00013 0.00027 -0.00037 0.03457 0.03565 3 2PX -0.00020 0.00017 0.00006 0.00042 0.00032 4 2PY 0.00007 -0.00013 -0.00013 -0.00028 0.00007 5 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 6 3S 0.00147 -0.00149 0.00100 -0.00725 -0.01891 7 3PX 0.00102 -0.00049 0.00084 0.00005 0.00001 8 3PY -0.00041 0.00054 0.00051 0.00056 -0.00447 9 3PZ 0.00092 -0.00048 0.00071 -0.00060 -0.00249 10 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00612 11 4YY -0.00014 0.00000 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00006 0.00000 -0.00006 -0.00634 -0.00608 13 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 14 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 15 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00080 0.00066 -0.00054 0.00142 0.00418 22 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00117 23 3PY -0.00034 0.00025 -0.00038 0.00027 0.00133 24 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00093 0.00045 -0.00054 0.00143 -0.00418 37 3PX -0.00006 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00039 -0.00016 0.00038 -0.00028 0.00133 39 3PZ -0.00018 -0.00026 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00012 0.70268 -0.70173 47 2S 0.00018 0.00023 -0.00037 0.03463 -0.03559 48 2PX 0.00023 0.00012 0.00006 0.00042 -0.00032 49 2PY 0.00010 0.00011 0.00013 0.00028 0.00007 50 2PZ 0.00019 0.00012 0.00003 0.00052 -0.00061 51 3S -0.00177 -0.00112 0.00100 -0.00729 0.01890 52 3PX -0.00110 -0.00025 0.00084 0.00005 -0.00001 53 3PY -0.00052 -0.00043 -0.00051 -0.00055 -0.00447 54 3PZ -0.00101 -0.00025 0.00071 -0.00060 0.00249 55 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 56 4YY 0.00014 -0.00003 -0.00003 -0.00643 0.00589 57 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 58 4XY 0.00004 0.00006 -0.00004 0.00009 0.00004 59 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 60 4YZ 0.00004 0.00007 0.00001 -0.00008 0.00001 61 5 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 62 2S 0.00007 0.00006 0.00031 0.00163 0.00089 63 6 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 64 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 65 7 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 66 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 67 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 68 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 69 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 70 3S 0.00095 -0.00021 0.00056 0.00021 0.00042 71 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 72 3PY 0.00028 -0.00006 -0.00012 0.00018 0.00110 73 3PZ -0.00031 0.00013 -0.00013 -0.00010 0.00054 74 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 75 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 76 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 77 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 78 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 79 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 80 8 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 81 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 82 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 83 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 84 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 85 3S -0.00097 0.00002 0.00056 0.00021 -0.00042 86 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 87 3PY 0.00029 0.00000 0.00012 -0.00018 0.00110 88 3PZ 0.00033 0.00005 -0.00013 -0.00010 -0.00054 89 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 90 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 91 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 92 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 93 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 94 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 99 11 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 100 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 101 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 102 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 103 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 104 3S -0.00088 -0.00038 0.00003 0.00021 0.00052 105 3PX -0.00045 -0.00015 0.00022 0.00031 -0.00031 106 3PY 0.00015 -0.00009 -0.00017 0.00004 -0.00019 107 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 108 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 109 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 110 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 111 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 112 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 113 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 114 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 115 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 116 13 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 117 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 118 14 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 119 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 120 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 121 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 122 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 123 3S 0.00077 -0.00058 0.00003 0.00021 -0.00052 124 3PX 0.00040 -0.00025 0.00022 0.00031 0.00031 125 3PY 0.00016 0.00005 0.00017 -0.00004 -0.00019 126 3PZ 0.00011 -0.00013 0.00006 -0.00029 -0.00052 127 4XX 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-0.00015 0.00034 147 4YY -0.00648 -0.00517 -0.00049 -0.00001 0.00036 148 4ZZ -0.00646 -0.00505 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 151 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 152 18 O 1S -0.61607 0.77841 -0.00006 -0.00003 -0.00013 153 2S -0.01592 0.02024 0.00005 0.00011 -0.00031 154 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 155 2PY -0.00056 0.00067 0.00000 0.00004 -0.00003 156 2PZ 0.00020 -0.00024 -0.00005 0.00003 0.00003 157 3S -0.00837 0.01015 0.00094 -0.00008 0.00324 158 3PX 0.00024 -0.00020 0.00058 -0.00043 -0.00052 159 3PY -0.00017 0.00036 -0.00045 -0.00072 0.00023 160 3PZ 0.00019 -0.00010 0.00039 0.00015 -0.00001 161 4XX 0.00510 -0.00644 -0.00014 -0.00015 -0.00034 162 4YY 0.00511 -0.00652 -0.00049 -0.00001 -0.00036 163 4ZZ 0.00513 -0.00640 0.00005 -0.00005 -0.00033 164 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 165 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 166 4YZ 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1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925812 0.108684 -0.005102 0.511381 0.363414 -0.045550 2 C 0.108684 4.996742 -0.023076 -0.005098 -0.025382 0.001566 3 C -0.005102 -0.023076 4.996749 0.108688 0.001566 -0.025387 4 C 0.511381 -0.005098 0.108688 4.925833 -0.045551 0.363411 5 H 0.363414 -0.025382 0.001566 -0.045551 0.566947 -0.000242 6 H -0.045550 0.001566 -0.025387 0.363411 -0.000242 0.566947 7 C -0.014276 0.567557 -0.040452 -0.027140 -0.000241 0.001155 8 C -0.027140 -0.040454 0.567559 -0.014280 0.001155 -0.000241 9 H 0.000945 0.000197 0.361727 -0.008927 -0.000045 0.000007 10 H -0.008924 0.361728 0.000197 0.000944 0.000007 -0.000045 11 C -0.008677 -0.035091 0.371240 -0.016333 0.000177 -0.002067 12 H 0.000388 0.002206 -0.034288 0.002107 0.000014 -0.000275 13 H 0.000464 0.001629 -0.037711 -0.005290 -0.000511 0.007914 14 C -0.016330 0.371239 -0.035091 -0.008677 -0.002065 0.000177 15 H 0.002106 -0.034291 0.002205 0.000388 -0.000275 0.000014 16 H -0.005287 -0.037707 0.001629 0.000464 0.007910 -0.000510 17 O -0.040896 -0.000063 -0.020450 0.232648 0.002095 -0.034864 18 O 0.232653 -0.020448 -0.000063 -0.040896 -0.034866 0.002095 19 H 0.000046 -0.049076 0.005863 0.000247 -0.000105 0.000012 20 H 0.000247 0.005863 -0.049076 0.000046 0.000012 -0.000105 21 C -0.062511 0.001062 0.001062 -0.062511 0.005511 0.005511 22 H 0.005085 0.000223 0.000223 0.005086 -0.000316 -0.000316 23 H 0.005053 -0.000104 -0.000104 0.005052 0.000721 0.000721 7 8 9 10 11 12 1 C -0.014276 -0.027140 0.000945 -0.008924 -0.008677 0.000388 2 C 0.567557 -0.040454 0.000197 0.361728 -0.035091 0.002206 3 C -0.040452 0.567559 0.361727 0.000197 0.371240 -0.034288 4 C -0.027140 -0.014280 -0.008927 0.000944 -0.016333 0.002107 5 H -0.000241 0.001155 -0.000045 0.000007 0.000177 0.000014 6 H 0.001155 -0.000241 0.000007 -0.000045 -0.002067 -0.000275 7 C 4.863748 0.513842 0.007059 -0.038391 -0.030118 0.001827 8 C 0.513842 4.863741 -0.038390 0.007059 -0.024795 -0.005805 9 H 0.007059 -0.038390 0.610157 -0.000003 -0.053191 -0.000543 10 H -0.038391 0.007059 -0.000003 0.610157 0.005215 -0.000109 11 C -0.030118 -0.024795 -0.053191 0.005215 5.075084 0.368639 12 H 0.001827 -0.005805 -0.000543 -0.000109 0.368639 0.601475 13 H 0.000899 0.003489 -0.001211 -0.000165 0.356910 -0.043450 14 C -0.024796 -0.030116 0.005215 -0.053191 0.329149 -0.035153 15 H -0.005807 0.001827 -0.000109 -0.000542 -0.035154 -0.010678 16 H 0.003490 0.000899 -0.000165 -0.001212 -0.028744 0.004711 17 O 0.002495 0.001624 0.000695 -0.000014 0.000367 -0.000024 18 O 0.001624 0.002495 -0.000014 0.000694 0.000172 -0.000001 19 H 0.366954 -0.050070 -0.000146 -0.007911 -0.000116 -0.000002 20 H -0.050071 0.366954 -0.007911 -0.000146 0.005622 -0.000064 21 C 0.002094 0.002094 -0.000074 -0.000074 0.000003 0.000000 22 H -0.000027 -0.000027 0.000003 0.000003 -0.000003 0.000000 23 H 0.000173 0.000173 0.000000 0.000000 0.000003 0.000000 13 14 15 16 17 18 1 C 0.000464 -0.016330 0.002106 -0.005287 -0.040896 0.232653 2 C 0.001629 0.371239 -0.034291 -0.037707 -0.000063 -0.020448 3 C -0.037711 -0.035091 0.002205 0.001629 -0.020450 -0.000063 4 C -0.005290 -0.008677 0.000388 0.000464 0.232648 -0.040896 5 H -0.000511 -0.002065 -0.000275 0.007910 0.002095 -0.034866 6 H 0.007914 0.000177 0.000014 -0.000510 -0.034864 0.002095 7 C 0.000899 -0.024796 -0.005807 0.003490 0.002495 0.001624 8 C 0.003489 -0.030116 0.001827 0.000899 0.001624 0.002495 9 H -0.001211 0.005215 -0.000109 -0.000165 0.000695 -0.000014 10 H -0.000165 -0.053191 -0.000542 -0.001212 -0.000014 0.000694 11 C 0.356910 0.329149 -0.035154 -0.028744 0.000367 0.000172 12 H -0.043450 -0.035153 -0.010678 0.004711 -0.000024 -0.000001 13 H 0.625252 -0.028744 0.004711 -0.011487 0.000142 -0.000004 14 C -0.028744 5.075076 0.368641 0.356912 0.000172 0.000367 15 H 0.004711 0.368641 0.601476 -0.043450 -0.000001 -0.000024 16 H -0.011487 0.356912 -0.043450 0.625243 -0.000004 0.000142 17 O 0.000142 0.000172 -0.000001 -0.000004 8.198872 -0.046015 18 O -0.000004 0.000367 -0.000024 0.000142 -0.046015 8.198872 19 H 0.000016 0.005622 -0.000064 -0.000185 -0.000013 0.000455 20 H -0.000185 -0.000116 -0.000002 0.000016 0.000455 -0.000013 21 C -0.000011 0.000003 0.000000 -0.000011 0.265672 0.265667 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.034084 -0.034083 23 H 0.000001 0.000003 0.000000 0.000001 -0.050469 -0.050468 19 20 21 22 23 1 C 0.000046 0.000247 -0.062511 0.005085 0.005053 2 C -0.049076 0.005863 0.001062 0.000223 -0.000104 3 C 0.005863 -0.049076 0.001062 0.000223 -0.000104 4 C 0.000247 0.000046 -0.062511 0.005086 0.005052 5 H -0.000105 0.000012 0.005511 -0.000316 0.000721 6 H 0.000012 -0.000105 0.005511 -0.000316 0.000721 7 C 0.366954 -0.050071 0.002094 -0.000027 0.000173 8 C -0.050070 0.366954 0.002094 -0.000027 0.000173 9 H -0.000146 -0.007911 -0.000074 0.000003 0.000000 10 H -0.007911 -0.000146 -0.000074 0.000003 0.000000 11 C -0.000116 0.005622 0.000003 -0.000003 0.000003 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 13 H 0.000016 -0.000185 -0.000011 -0.000001 0.000001 14 C 0.005622 -0.000116 0.000003 -0.000003 0.000003 15 H -0.000064 -0.000002 0.000000 0.000000 0.000000 16 H -0.000185 0.000016 -0.000011 -0.000001 0.000001 17 O -0.000013 0.000455 0.265672 -0.034084 -0.050469 18 O 0.000455 -0.000013 0.265667 -0.034083 -0.050468 19 H 0.612035 -0.007056 0.000109 0.000088 0.000002 20 H -0.007056 0.612035 0.000109 0.000088 0.000002 21 C 0.000109 0.000109 4.653390 0.370047 0.344926 22 H 0.000088 0.000088 0.370047 0.603089 -0.067651 23 H 0.000002 0.000002 0.344926 -0.067651 0.685950 Mulliken charges: 1 1 C 0.078416 2 C -0.147906 3 C -0.147908 4 C 0.078409 5 H 0.160069 6 H 0.160072 7 C -0.101598 8 C -0.101592 9 H 0.124725 10 H 0.124722 11 C -0.278292 12 H 0.149025 13 H 0.127343 14 C -0.278294 15 H 0.149027 16 H 0.127346 17 O -0.478339 18 O -0.478341 19 H 0.123297 20 H 0.123298 21 C 0.207930 22 H 0.152575 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238485 2 C -0.023184 3 C -0.023183 4 C 0.238481 7 C 0.021700 8 C 0.021705 11 C -0.001924 14 C -0.001921 17 O -0.478339 18 O -0.478341 21 C 0.486522 APT charges: 1 1 C -0.367730 2 C -0.547901 3 C -0.547881 4 C -0.367699 5 H 0.472007 6 H 0.471992 7 C -0.457294 8 C -0.457303 9 H 0.474785 10 H 0.474798 11 C -0.928953 12 H 0.582119 13 H 0.388660 14 C -0.928978 15 H 0.582108 16 H 0.388697 17 O -0.293039 18 O -0.293035 19 H 0.484412 20 H 0.484408 21 C -0.634907 22 H 0.467157 23 H 0.553577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104277 2 C -0.073103 3 C -0.073096 4 C 0.104293 7 C 0.027118 8 C 0.027105 11 C 0.041826 14 C 0.041827 17 O -0.293039 18 O -0.293035 21 C 0.385826 Electronic spatial extent (au): = 1485.1289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7672 YYY= 0.0005 ZZZ= -0.9056 XYY= -4.0791 XXY= -0.0003 XXZ= 0.4508 XZZ= 11.0209 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8575 YYYY= -453.5192 ZZZZ= -374.8220 XXXY= -0.0021 XXXZ= 18.8546 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3970 ZZZY= 0.0014 XXYY= -281.2128 XXZZ= -255.2198 YYZZ= -134.5003 XXYZ= -0.0007 YYXZ= 1.1871 ZZXY= 0.0000 N-N= 6.491501954615D+02 E-N=-2.463408159563D+03 KE= 4.958692814639D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026204 2 O -19.168144 29.026415 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891293 9 O -10.184982 15.885121 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290471 13 O -1.006405 2.783784 14 O -0.830583 1.393777 15 O -0.761101 1.732922 16 O -0.735992 1.473511 17 O -0.729959 1.511906 18 O -0.641461 1.871419 19 O -0.607852 1.696806 20 O -0.606735 1.505082 21 O -0.585295 1.405903 22 O -0.528810 1.344191 23 O -0.500667 1.235620 24 O -0.494692 0.988559 25 O -0.470843 1.372463 26 O -0.453095 1.129767 27 O -0.451443 1.558035 28 O -0.439882 1.455798 29 O -0.408474 1.373780 30 O -0.397517 1.222878 31 O -0.388483 1.335232 32 O -0.379531 1.738020 33 O -0.362680 1.576977 34 O -0.351208 2.030747 35 O -0.345829 1.372147 36 O -0.328505 2.080148 37 O -0.322522 1.474586 38 O -0.317247 1.376118 39 O -0.274648 1.485695 40 O -0.196482 1.364480 41 O -0.190515 1.731279 42 V -0.004619 1.485937 43 V 0.015432 1.609490 44 V 0.081001 0.915247 45 V 0.109310 1.687718 46 V 0.112677 1.183783 47 V 0.119647 0.934071 48 V 0.130580 1.027803 49 V 0.133835 1.168597 50 V 0.145661 1.769692 51 V 0.154505 1.476239 52 V 0.169647 1.340499 53 V 0.171654 1.165874 54 V 0.175191 1.480774 55 V 0.180018 1.673960 56 V 0.197234 1.280007 57 V 0.202998 1.210205 58 V 0.212508 2.247469 59 V 0.242899 1.377318 60 V 0.243185 1.426400 61 V 0.247892 1.298369 62 V 0.305768 1.659865 63 V 0.317429 1.461581 64 V 0.328670 1.784350 65 V 0.375845 2.420583 66 V 0.435524 1.974867 67 V 0.470779 1.836072 68 V 0.482678 1.849509 69 V 0.487315 1.723787 70 V 0.505736 1.943546 71 V 0.530407 2.089335 72 V 0.534093 2.108541 73 V 0.546820 2.682743 74 V 0.570173 2.010610 75 V 0.573648 2.105088 76 V 0.582505 1.892900 77 V 0.582922 2.333263 78 V 0.605966 2.037514 79 V 0.626449 1.941509 80 V 0.646684 2.544755 81 V 0.651714 2.585751 82 V 0.680285 2.396488 83 V 0.691769 2.207468 84 V 0.725477 2.419983 85 V 0.738149 2.502935 86 V 0.747119 2.102209 87 V 0.763060 2.595418 88 V 0.804860 2.689967 89 V 0.813038 2.493433 90 V 0.824735 2.636172 91 V 0.835676 2.550320 92 V 0.847814 2.543789 93 V 0.849114 2.717499 94 V 0.859110 2.467538 95 V 0.866605 2.758935 96 V 0.882294 2.477110 97 V 0.888055 2.763393 98 V 0.891083 2.716565 99 V 0.897250 2.421043 100 V 0.904015 2.640461 101 V 0.919503 2.645882 102 V 0.950548 2.581703 103 V 0.962276 2.723185 104 V 0.973369 2.502719 105 V 0.985603 2.701548 106 V 1.011364 2.627039 107 V 1.053445 2.444080 108 V 1.076114 2.863434 109 V 1.120448 2.670307 110 V 1.129670 2.448813 111 V 1.140318 2.491325 112 V 1.148107 2.912287 113 V 1.199623 2.731735 114 V 1.202988 2.409962 115 V 1.251518 2.443001 116 V 1.289991 2.614684 117 V 1.314336 3.088259 118 V 1.329333 2.513802 119 V 1.399920 2.550911 120 V 1.415029 2.593799 121 V 1.441404 2.613810 122 V 1.462982 2.614762 123 V 1.486734 2.665664 124 V 1.533144 2.751295 125 V 1.563857 2.815602 126 V 1.584146 2.784667 127 V 1.629009 2.826458 128 V 1.644020 2.794666 129 V 1.679864 2.875114 130 V 1.732419 2.883866 131 V 1.746839 2.873340 132 V 1.759804 3.108720 133 V 1.792157 3.008146 134 V 1.857995 3.081145 135 V 1.870898 3.167636 136 V 1.893814 3.375206 137 V 1.898639 3.266042 138 V 1.944179 3.272838 139 V 1.961284 3.454008 140 V 1.963130 3.439880 141 V 1.988868 3.731250 142 V 2.013146 3.677613 143 V 2.015460 3.676407 144 V 2.023245 3.500486 145 V 2.059249 3.569067 146 V 2.077819 3.498367 147 V 2.098836 3.469803 148 V 2.113571 3.535469 149 V 2.181241 3.674407 150 V 2.183742 3.631598 151 V 2.237840 3.551386 152 V 2.261894 3.625865 153 V 2.278211 3.580888 154 V 2.279629 3.533980 155 V 2.316288 3.724499 156 V 2.318616 3.591506 157 V 2.372399 3.754124 158 V 2.414593 3.847201 159 V 2.448601 3.809386 160 V 2.459896 3.794920 161 V 2.464064 3.874430 162 V 2.482329 3.840165 163 V 2.510896 4.035301 164 V 2.550416 3.953381 165 V 2.590778 4.382840 166 V 2.633659 4.414824 167 V 2.648750 4.252937 168 V 2.674126 4.230538 169 V 2.691907 4.389538 170 V 2.701506 4.314839 171 V 2.754752 4.306805 172 V 2.767609 4.287637 173 V 2.803472 4.638537 174 V 2.888681 4.501856 175 V 2.896735 4.660070 176 V 2.943394 4.756895 177 V 3.132759 4.935403 178 V 3.137584 4.878566 179 V 4.011895 10.923931 180 V 4.124318 10.774034 181 V 4.127737 10.127350 182 V 4.223125 10.317900 183 V 4.288355 10.231835 184 V 4.360768 10.435646 185 V 4.379924 10.329858 186 V 4.448627 10.394567 187 V 4.509002 10.502698 188 V 4.603267 10.567501 189 V 4.870969 11.529727 Total kinetic energy from orbitals= 4.958692814639D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.472 0.001 176.000 -16.888 0.001 166.128 Calling FoFJK, ICntrl= 100147 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 0.000001716 -0.000000310 0.000003024 2 6 -0.000000233 -0.000000709 0.000000219 3 6 0.000000683 0.000001209 -0.000002775 4 6 0.000003567 0.000001968 0.000005886 5 1 0.000000000 -0.000000649 0.000001637 6 1 0.000003181 -0.000000232 -0.000000265 7 6 0.000000334 0.000000675 -0.000001111 8 6 -0.000002228 -0.000001290 0.000001053 9 1 -0.000000614 -0.000000154 -0.000000191 10 1 0.000000550 0.000000298 -0.000001132 11 6 -0.000000866 -0.000003132 -0.000000679 12 1 -0.000000226 -0.000000771 -0.000001161 13 1 0.000000574 0.000000112 -0.000001707 14 6 0.000000246 0.000003379 -0.000001242 15 1 -0.000000297 0.000000561 -0.000001752 16 1 0.000001142 0.000000419 -0.000000833 17 8 -0.000003467 0.000005278 -0.000001591 18 8 0.000002734 -0.000000914 0.000002098 19 1 -0.000001864 -0.000000013 -0.000000199 20 1 -0.000002063 -0.000000064 0.000000419 21 6 -0.000001549 -0.000005811 -0.000002081 22 1 -0.000002127 -0.000000425 0.000000545 23 1 0.000000806 0.000000575 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005886 RMS 0.000001890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004377 RMS 0.000000927 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03233 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D69 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D24 D53 D29 D60 D34 1 0.14212 -0.12528 0.12527 0.11899 -0.11899 RFO step: Lambda0=1.151231194D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00009 0.00009 4.34832 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R14 4.42224 0.00000 0.00000 -0.00025 -0.00025 4.42199 R15 4.42180 0.00000 0.00000 0.00019 0.00019 4.42199 R16 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R25 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R26 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A2 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A3 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A4 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A7 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A8 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A9 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A12 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A13 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A14 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A15 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A18 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A20 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A21 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A22 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A23 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A24 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A25 1.81537 0.00000 0.00000 0.00004 0.00004 1.81541 A26 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A27 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A28 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A31 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A32 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A33 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A34 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A38 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.77317 0.00000 0.00000 -0.00005 -0.00005 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A42 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77308 0.00000 0.00000 0.00004 0.00004 1.77312 A47 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A48 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A51 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A52 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.99651 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D2 -3.11065 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D3 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D4 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D5 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D6 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D7 1.00143 0.00000 0.00000 0.00001 0.00001 1.00145 D8 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D9 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D12 1.91791 0.00000 0.00000 0.00003 0.00003 1.91794 D13 1.77290 0.00000 0.00000 -0.00005 -0.00005 1.77285 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D16 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D17 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.64752 0.00000 0.00000 0.00005 0.00005 0.64757 D20 -1.28049 0.00000 0.00000 0.00008 0.00008 -1.28041 D21 2.44527 0.00000 0.00000 0.00006 0.00006 2.44533 D22 -2.16056 0.00000 0.00000 -0.00009 -0.00009 -2.16065 D23 -0.18710 0.00000 0.00000 -0.00007 -0.00007 -0.18717 D24 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D25 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D26 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D27 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D28 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D29 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D30 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D31 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D32 2.96127 0.00000 0.00000 -0.00007 -0.00007 2.96120 D33 0.96160 0.00000 0.00000 -0.00007 -0.00007 0.96153 D34 0.55053 0.00000 0.00000 -0.00006 -0.00006 0.55048 D35 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D36 2.72549 0.00000 0.00000 -0.00006 -0.00006 2.72542 D37 -3.00531 0.00000 0.00000 -0.00003 -0.00003 -3.00534 D38 1.16932 0.00000 0.00000 -0.00004 -0.00004 1.16928 D39 -0.83035 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D40 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D41 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D42 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D43 3.11066 0.00000 0.00000 -0.00001 -0.00001 3.11066 D44 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D45 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D46 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D47 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D48 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D49 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D50 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D51 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D52 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D53 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D54 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D55 -2.96112 0.00000 0.00000 -0.00008 -0.00008 -2.96120 D56 -0.96145 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D57 1.21349 0.00000 0.00000 -0.00006 -0.00006 1.21342 D58 1.55816 0.00000 0.00000 -0.00008 -0.00008 1.55809 D59 -2.72535 0.00000 0.00000 -0.00007 -0.00007 -2.72543 D60 -0.55041 0.00000 0.00000 -0.00006 -0.00006 -0.55048 D61 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D62 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D63 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D64 1.28038 0.00000 0.00000 0.00003 0.00003 1.28041 D65 -0.64761 0.00000 0.00000 0.00004 0.00004 -0.64757 D66 -2.44534 0.00000 0.00000 0.00001 0.00001 -2.44533 D67 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D68 2.16058 0.00000 0.00000 0.00008 0.00008 2.16065 D69 -2.47183 0.00000 0.00000 0.00009 0.00009 -2.47174 D70 -0.34140 0.00000 0.00000 -0.00010 -0.00010 -0.34149 D71 0.34157 0.00000 0.00000 -0.00008 -0.00008 0.34149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D74 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 0.61972 0.00000 0.00000 0.00007 0.00007 0.61980 D77 2.64949 0.00000 0.00000 0.00007 0.00007 2.64956 D78 -1.57377 0.00000 0.00000 0.00006 0.00006 -1.57371 D79 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D80 2.09723 0.00000 0.00000 0.00009 0.00009 2.09732 D81 -2.16740 0.00000 0.00000 0.00008 0.00008 -2.16732 D82 -2.09741 0.00000 0.00000 0.00009 0.00009 -2.09732 D83 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D84 2.01845 0.00000 0.00000 0.00010 0.00010 2.01855 D85 2.16722 0.00000 0.00000 0.00009 0.00009 2.16732 D86 -2.01865 0.00000 0.00000 0.00010 0.00010 -2.01855 D87 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D88 -0.61987 0.00000 0.00000 0.00007 0.00007 -0.61980 D89 1.57364 0.00000 0.00000 0.00007 0.00007 1.57371 D90 -2.64962 0.00000 0.00000 0.00006 0.00006 -2.64956 D91 -0.30132 0.00000 0.00000 -0.00012 -0.00012 -0.30144 D92 -2.37592 0.00000 0.00000 -0.00011 -0.00011 -2.37604 D93 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D94 0.30132 0.00000 0.00000 0.00012 0.00012 0.30144 D95 2.37593 0.00000 0.00000 0.00010 0.00010 2.37604 D96 -1.78337 0.00000 0.00000 0.00012 0.00012 -1.78325 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.016067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.301 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(5,16) 2.3401 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3399 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4114 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0871 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0871 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0987 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0983 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.5852 -DE/DX = 0.0 ! ! A3 A(2,1,18) 102.2615 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2471 -DE/DX = 0.0 ! ! A5 A(4,1,18) 108.9511 -DE/DX = 0.0 ! ! A6 A(5,1,18) 116.4617 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.3155 -DE/DX = 0.0 ! ! A8 A(1,2,10) 99.4819 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.1913 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.0002 -DE/DX = 0.0 ! ! A11 A(7,2,14) 120.6687 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9486 -DE/DX = 0.0 ! ! A13 A(4,3,8) 97.3165 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.4794 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.1902 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.0003 -DE/DX = 0.0 ! ! A17 A(8,3,11) 120.6698 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.9484 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0512 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2479 -DE/DX = 0.0 ! ! A21 A(1,4,17) 108.951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.582 -DE/DX = 0.0 ! ! A23 A(3,4,17) 102.2619 -DE/DX = 0.0 ! ! A24 A(6,4,17) 116.4619 -DE/DX = 0.0 ! ! A25 A(1,5,16) 104.0128 -DE/DX = 0.0 ! ! A26 A(4,6,13) 104.0146 -DE/DX = 0.0 ! ! A27 A(2,7,8) 118.5411 -DE/DX = 0.0 ! ! A28 A(2,7,19) 120.131 -DE/DX = 0.0 ! ! A29 A(8,7,19) 119.762 -DE/DX = 0.0 ! ! A30 A(3,8,7) 118.5411 -DE/DX = 0.0 ! ! A31 A(3,8,20) 120.1306 -DE/DX = 0.0 ! ! A32 A(7,8,20) 119.7622 -DE/DX = 0.0 ! ! A33 A(3,11,12) 108.0587 -DE/DX = 0.0 ! ! A34 A(3,11,13) 110.1643 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8252 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A37 A(12,11,14) 109.1845 -DE/DX = 0.0 ! ! A38 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A39 A(6,13,11) 101.5949 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A41 A(2,14,15) 108.0578 -DE/DX = 0.0 ! ! A42 A(2,14,16) 110.165 -DE/DX = 0.0 ! ! A43 A(11,14,15) 109.1843 -DE/DX = 0.0 ! ! A44 A(11,14,16) 110.9629 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3239 -DE/DX = 0.0 ! ! A46 A(5,16,14) 101.59 -DE/DX = 0.0 ! ! A47 A(4,17,21) 105.839 -DE/DX = 0.0 ! ! A48 A(1,18,21) 105.8388 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.2921 -DE/DX = 0.0 ! ! A50 A(17,21,22) 109.5616 -DE/DX = 0.0 ! ! A51 A(17,21,23) 109.8908 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.5615 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.8898 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.583 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0955 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.2269 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 64.5758 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1712 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.0398 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.1574 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 57.3779 -DE/DX = 0.0 ! ! D8 D(18,1,2,10) -63.7535 -DE/DX = 0.0 ! ! D9 D(18,1,2,14) 179.0493 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5778 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 109.8881 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5796 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0022 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -148.5319 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -109.888 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 148.5347 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) 0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,5,16) 37.1002 -DE/DX = 0.0 ! ! D20 D(4,1,5,16) -73.3665 -DE/DX = 0.0 ! ! D21 D(18,1,5,16) 140.1035 -DE/DX = 0.0 ! ! D22 D(2,1,18,21) -123.791 -DE/DX = 0.0 ! ! D23 D(4,1,18,21) -10.7202 -DE/DX = 0.0 ! ! D24 D(5,1,18,21) 141.6232 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 66.0239 -DE/DX = 0.0 ! ! D26 D(1,2,7,19) -99.6771 -DE/DX = 0.0 ! ! D27 D(10,2,7,8) 171.1568 -DE/DX = 0.0 ! ! D28 D(10,2,7,19) 5.4558 -DE/DX = 0.0 ! ! D29 D(14,2,7,8) -33.2875 -DE/DX = 0.0 ! ! D30 D(14,2,7,19) 161.0115 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -69.52 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 169.6683 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 55.0955 -DE/DX = 0.0 ! ! D34 D(7,2,14,11) 31.5433 -DE/DX = 0.0 ! ! D35 D(7,2,14,15) -89.2684 -DE/DX = 0.0 ! ! D36 D(7,2,14,16) 156.1588 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) -172.1913 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 66.997 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -47.5758 -DE/DX = 0.0 ! ! D40 D(8,3,4,1) 57.0966 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) -174.1702 -DE/DX = 0.0 ! ! D42 D(8,3,4,17) -57.3774 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) 178.2278 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -53.039 -DE/DX = 0.0 ! ! D45 D(9,3,4,17) 63.7538 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -64.5759 -DE/DX = 0.0 ! ! D47 D(11,3,4,6) 64.1573 -DE/DX = 0.0 ! ! D48 D(11,3,4,17) -179.0499 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) -66.0254 -DE/DX = 0.0 ! ! D50 D(4,3,8,20) 99.6756 -DE/DX = 0.0 ! ! D51 D(9,3,8,7) -171.156 -DE/DX = 0.0 ! ! D52 D(9,3,8,20) -5.455 -DE/DX = 0.0 ! ! D53 D(11,3,8,7) 33.2855 -DE/DX = 0.0 ! ! D54 D(11,3,8,20) -161.0135 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -169.6597 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -55.0871 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 69.5277 -DE/DX = 0.0 ! ! D58 D(8,3,11,12) 89.2763 -DE/DX = 0.0 ! ! D59 D(8,3,11,13) -156.1512 -DE/DX = 0.0 ! ! D60 D(8,3,11,14) -31.5364 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -66.9918 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 47.5808 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 172.1955 -DE/DX = 0.0 ! ! D64 D(1,4,6,13) 73.3605 -DE/DX = 0.0 ! ! D65 D(3,4,6,13) -37.1056 -DE/DX = 0.0 ! ! D66 D(17,4,6,13) -140.1077 -DE/DX = 0.0 ! ! D67 D(1,4,17,21) 10.7194 -DE/DX = 0.0 ! ! D68 D(3,4,17,21) 123.7919 -DE/DX = 0.0 ! ! D69 D(6,4,17,21) -141.6257 -DE/DX = 0.0 ! ! D70 D(1,5,16,14) -19.5605 -DE/DX = 0.0 ! ! D71 D(4,6,13,11) 19.5706 -DE/DX = 0.0 ! ! D72 D(2,7,8,3) -0.0003 -DE/DX = 0.0 ! ! D73 D(2,7,8,20) -165.7553 -DE/DX = 0.0 ! ! D74 D(19,7,8,3) 165.7548 -DE/DX = 0.0 ! ! D75 D(19,7,8,20) -0.0002 -DE/DX = 0.0 ! ! D76 D(3,11,13,6) 35.5076 -DE/DX = 0.0 ! ! D77 D(12,11,13,6) 151.8048 -DE/DX = 0.0 ! ! D78 D(14,11,13,6) -90.1704 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) -0.0044 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 120.1626 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -124.1827 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -120.1728 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) -0.0058 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6489 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 124.1728 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6601 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) -0.0055 -DE/DX = 0.0 ! ! D88 D(2,14,16,5) -35.5157 -DE/DX = 0.0 ! ! D89 D(11,14,16,5) 90.163 -DE/DX = 0.0 ! ! D90 D(15,14,16,5) -151.8123 -DE/DX = 0.0 ! ! D91 D(4,17,21,18) -17.2642 -DE/DX = 0.0 ! ! D92 D(4,17,21,22) -136.1305 -DE/DX = 0.0 ! ! D93 D(4,17,21,23) 102.179 -DE/DX = 0.0 ! ! D94 D(1,18,21,17) 17.2645 -DE/DX = 0.0 ! ! D95 D(1,18,21,22) 136.1309 -DE/DX = 0.0 ! ! D96 D(1,18,21,23) -102.1793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130102 1.250000 0.000000 2 6 0 -3.988703 0.575282 1.176946 3 6 0 -3.988635 3.308063 1.177003 4 6 0 -2.130098 2.633399 0.000059 5 1 0 -2.435291 0.595512 -0.804947 6 1 0 -2.435311 3.287969 -0.804811 7 6 0 -3.699419 1.235924 2.356746 8 6 0 -3.699387 2.647358 2.356775 9 1 0 -3.849763 4.387006 1.128427 10 1 0 -3.849893 -0.503667 1.128330 11 6 0 -4.968580 2.720551 0.182700 12 1 0 -5.973603 3.081659 0.441008 13 1 0 -4.768637 3.113469 -0.823255 14 6 0 -4.968662 1.162883 0.182711 15 1 0 -5.973699 0.801889 0.441126 16 1 0 -4.768857 0.769927 -0.823257 17 8 0 -1.088715 3.085707 0.806912 18 8 0 -1.088736 0.797616 0.806820 19 1 0 -3.256087 0.696273 3.189796 20 1 0 -3.256034 3.186958 3.189846 21 6 0 -0.298460 1.941653 1.097588 22 1 0 -0.030319 1.941609 2.157778 23 1 0 0.608780 1.941661 0.467593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301053 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383399 3.012527 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212275 0.000000 6 H 2.212282 3.701224 2.518096 1.081403 2.692457 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382772 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814565 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450912 12 H 4.280416 3.280756 2.129095 3.894599 4.500331 13 H 3.333487 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280448 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853452 2.931884 1.392865 3.257672 18 O 1.392858 2.931934 3.853413 2.259513 2.109941 19 H 3.427719 2.145444 3.377782 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427667 4.831934 21 C 2.244548 3.935881 3.935832 2.244545 3.161927 22 H 3.089242 4.300893 4.300858 3.089239 4.046431 23 H 2.863305 4.848404 4.848355 2.863310 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975462 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134907 0.000000 10 H 4.484928 2.134906 3.385364 4.890673 0.000000 11 C 2.777516 2.922561 2.518494 2.218834 3.541364 12 H 3.756879 3.499815 3.005135 2.585957 4.223401 13 H 2.339915 3.844582 3.387203 2.505053 4.211466 14 C 3.450950 2.518480 2.922547 3.541367 2.218835 15 H 4.500349 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555202 3.067545 3.069224 4.539936 18 O 3.257680 3.067581 3.555194 4.539870 3.069315 19 H 4.831920 1.087078 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087077 2.458064 4.268867 21 C 3.161933 3.694598 3.694574 4.311897 4.311985 22 H 4.046431 3.741641 3.741623 4.650557 4.650622 23 H 3.563432 4.756842 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.098320 1.746802 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203809 2.897220 2.343542 1.098321 1.746806 17 O 3.946686 4.898575 4.024927 4.375028 5.404877 18 O 4.374974 5.404868 4.643489 3.946740 4.898634 19 H 4.009110 4.542114 4.922928 3.491876 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822211 5.825629 5.004525 4.822268 5.825662 22 H 5.375324 6.290440 5.719394 5.375364 6.290439 23 H 5.638686 6.680424 5.652967 5.638751 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643677 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222716 4.010605 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830909 3.830871 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888580 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 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 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534202 0.9990919 0.9274643 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RB3LYP|6-31G(d)|C9H12O2|JED15|15-De c-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.13 010212,1.24999998,0.|C,-3.98870312,0.57528198,1.176946|C,-3.98863512,3 .30806298,1.177003|C,-2.13009812,2.63339898,0.000059|H,-2.43529112,0.5 9551198,-0.804947|H,-2.43531112,3.28796898,-0.804811|C,-3.69941912,1.2 3592398,2.356746|C,-3.69938712,2.64735798,2.356775|H,-3.84976312,4.387 00598,1.128427|H,-3.84989312,-0.50366702,1.12833|C,-4.96858012,2.72055 098,0.1827|H,-5.97360312,3.08165898,0.441008|H,-4.76863712,3.11346898, -0.823255|C,-4.96866212,1.16288298,0.182711|H,-5.97369912,0.80188898,0 .441126|H,-4.76885712,0.76992698,-0.823257|O,-1.08871512,3.08570698,0. 806912|O,-1.08873612,0.79761598,0.80682|H,-3.25608712,0.69627298,3.189 796|H,-3.25603412,3.18695798,3.189846|C,-0.29846012,1.94165298,1.09758 8|H,-0.03031912,1.94160898,2.157778|H,0.60877988,1.94166098,0.467593|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.994e-009|RMS F=1.890e-006|Dipole=-0.0502472,0.0000395,-0.4264536|Polar=0.,0.,0.,0., 0.,0.|Quadrupole=0.3298774,-1.7111075,1.3812302,-0.0000115,2.10006,-0. 0001453|PG=C01 [X(C9H12O2)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:12:14 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.13010212,1.24999998,0. C,0,-3.98870312,0.57528198,1.176946 C,0,-3.98863512,3.30806298,1.177003 C,0,-2.13009812,2.63339898,0.000059 H,0,-2.43529112,0.59551198,-0.804947 H,0,-2.43531112,3.28796898,-0.804811 C,0,-3.69941912,1.23592398,2.356746 C,0,-3.69938712,2.64735798,2.356775 H,0,-3.84976312,4.38700598,1.128427 H,0,-3.84989312,-0.50366702,1.12833 C,0,-4.96858012,2.72055098,0.1827 H,0,-5.97360312,3.08165898,0.441008 H,0,-4.76863712,3.11346898,-0.823255 C,0,-4.96866212,1.16288298,0.182711 H,0,-5.97369912,0.80188898,0.441126 H,0,-4.76885712,0.76992698,-0.823257 O,0,-1.08871512,3.08570698,0.806912 O,0,-1.08873612,0.79761598,0.80682 H,0,-3.25608712,0.69627298,3.189796 H,0,-3.25603412,3.18695798,3.189846 C,0,-0.29846012,1.94165298,1.097588 H,0,-0.03031912,1.94160898,2.157778 H,0,0.60877988,1.94166098,0.467593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(5,16) 2.3401 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3399 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(8,20) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.0498 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.5852 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 102.2615 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.2471 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 108.9511 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 116.4617 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.3155 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 99.4819 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 94.1913 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 119.0002 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 120.6687 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.9486 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 97.3165 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 99.4794 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 94.1902 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 120.6698 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 115.9484 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.0512 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.2479 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 108.951 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.582 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 102.2619 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 116.4619 calculate D2E/DX2 analytically ! ! A25 A(1,5,16) 104.0128 calculate D2E/DX2 analytically ! ! A26 A(4,6,13) 104.0146 calculate D2E/DX2 analytically ! ! A27 A(2,7,8) 118.5411 calculate D2E/DX2 analytically ! ! A28 A(2,7,19) 120.131 calculate D2E/DX2 analytically ! ! A29 A(8,7,19) 119.762 calculate D2E/DX2 analytically ! ! A30 A(3,8,7) 118.5411 calculate D2E/DX2 analytically ! ! A31 A(3,8,20) 120.1306 calculate D2E/DX2 analytically ! ! A32 A(7,8,20) 119.7622 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 108.0587 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 110.1643 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8252 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3236 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 109.1845 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 110.9627 calculate D2E/DX2 analytically ! ! A39 A(6,13,11) 101.5949 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 108.0578 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 110.165 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 109.1843 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 110.9629 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3239 calculate D2E/DX2 analytically ! ! A46 A(5,16,14) 101.59 calculate D2E/DX2 analytically ! ! A47 A(4,17,21) 105.839 calculate D2E/DX2 analytically ! ! A48 A(1,18,21) 105.8388 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.2921 calculate D2E/DX2 analytically ! ! A50 A(17,21,22) 109.5616 calculate D2E/DX2 analytically ! ! A51 A(17,21,23) 109.8908 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5615 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.8898 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.583 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.0955 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -178.2269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 64.5758 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.1712 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 53.0398 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -64.1574 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 57.3779 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,10) -63.7535 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,14) 179.0493 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5778 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 109.8881 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5796 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0022 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -148.5319 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -109.888 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 148.5347 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,16) 37.1002 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,16) -73.3665 calculate D2E/DX2 analytically ! ! D21 D(18,1,5,16) 140.1035 calculate D2E/DX2 analytically ! ! D22 D(2,1,18,21) -123.791 calculate D2E/DX2 analytically ! ! D23 D(4,1,18,21) -10.7202 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,21) 141.6232 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) 66.0239 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,19) -99.6771 calculate D2E/DX2 analytically ! ! D27 D(10,2,7,8) 171.1568 calculate D2E/DX2 analytically ! ! D28 D(10,2,7,19) 5.4558 calculate D2E/DX2 analytically ! ! D29 D(14,2,7,8) -33.2875 calculate D2E/DX2 analytically ! ! D30 D(14,2,7,19) 161.0115 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) -69.52 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) 169.6683 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 55.0955 calculate D2E/DX2 analytically ! ! D34 D(7,2,14,11) 31.5433 calculate D2E/DX2 analytically ! ! D35 D(7,2,14,15) -89.2684 calculate D2E/DX2 analytically ! ! D36 D(7,2,14,16) 156.1588 calculate D2E/DX2 analytically ! ! D37 D(10,2,14,11) -172.1913 calculate D2E/DX2 analytically ! ! D38 D(10,2,14,15) 66.997 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,16) -47.5758 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,1) 57.0966 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) -174.1702 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,17) -57.3774 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) 178.2278 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) -53.039 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,17) 63.7538 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,1) -64.5759 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,6) 64.1573 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,17) -179.0499 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,7) -66.0254 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,20) 99.6756 calculate D2E/DX2 analytically ! ! D51 D(9,3,8,7) -171.156 calculate D2E/DX2 analytically ! ! D52 D(9,3,8,20) -5.455 calculate D2E/DX2 analytically ! ! D53 D(11,3,8,7) 33.2855 calculate D2E/DX2 analytically ! ! D54 D(11,3,8,20) -161.0135 calculate D2E/DX2 analytically ! ! D55 D(4,3,11,12) -169.6597 calculate D2E/DX2 analytically ! ! D56 D(4,3,11,13) -55.0871 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,14) 69.5277 calculate D2E/DX2 analytically ! ! D58 D(8,3,11,12) 89.2763 calculate D2E/DX2 analytically ! ! D59 D(8,3,11,13) -156.1512 calculate D2E/DX2 analytically ! ! D60 D(8,3,11,14) -31.5364 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -66.9918 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 47.5808 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 172.1955 calculate D2E/DX2 analytically ! ! D64 D(1,4,6,13) 73.3605 calculate D2E/DX2 analytically ! ! D65 D(3,4,6,13) -37.1056 calculate D2E/DX2 analytically ! ! D66 D(17,4,6,13) -140.1077 calculate D2E/DX2 analytically ! ! D67 D(1,4,17,21) 10.7194 calculate D2E/DX2 analytically ! ! D68 D(3,4,17,21) 123.7919 calculate D2E/DX2 analytically ! ! D69 D(6,4,17,21) -141.6257 calculate D2E/DX2 analytically ! ! D70 D(1,5,16,14) -19.5605 calculate D2E/DX2 analytically ! ! D71 D(4,6,13,11) 19.5706 calculate D2E/DX2 analytically ! ! D72 D(2,7,8,3) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(2,7,8,20) -165.7553 calculate D2E/DX2 analytically ! ! D74 D(19,7,8,3) 165.7548 calculate D2E/DX2 analytically ! ! D75 D(19,7,8,20) -0.0002 calculate D2E/DX2 analytically ! ! D76 D(3,11,13,6) 35.5076 calculate D2E/DX2 analytically ! ! D77 D(12,11,13,6) 151.8048 calculate D2E/DX2 analytically ! ! D78 D(14,11,13,6) -90.1704 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.0044 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 120.1626 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -124.1827 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -120.1728 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -0.0058 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6489 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 124.1728 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6601 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -0.0055 calculate D2E/DX2 analytically ! ! D88 D(2,14,16,5) -35.5157 calculate D2E/DX2 analytically ! ! D89 D(11,14,16,5) 90.163 calculate D2E/DX2 analytically ! ! D90 D(15,14,16,5) -151.8123 calculate D2E/DX2 analytically ! ! D91 D(4,17,21,18) -17.2642 calculate D2E/DX2 analytically ! ! D92 D(4,17,21,22) -136.1305 calculate D2E/DX2 analytically ! ! D93 D(4,17,21,23) 102.179 calculate D2E/DX2 analytically ! ! D94 D(1,18,21,17) 17.2645 calculate D2E/DX2 analytically ! ! D95 D(1,18,21,22) 136.1309 calculate D2E/DX2 analytically ! ! D96 D(1,18,21,23) -102.1793 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130102 1.250000 0.000000 2 6 0 -3.988703 0.575282 1.176946 3 6 0 -3.988635 3.308063 1.177003 4 6 0 -2.130098 2.633399 0.000059 5 1 0 -2.435291 0.595512 -0.804947 6 1 0 -2.435311 3.287969 -0.804811 7 6 0 -3.699419 1.235924 2.356746 8 6 0 -3.699387 2.647358 2.356775 9 1 0 -3.849763 4.387006 1.128427 10 1 0 -3.849893 -0.503667 1.128330 11 6 0 -4.968580 2.720551 0.182700 12 1 0 -5.973603 3.081659 0.441008 13 1 0 -4.768637 3.113469 -0.823255 14 6 0 -4.968662 1.162883 0.182711 15 1 0 -5.973699 0.801889 0.441126 16 1 0 -4.768857 0.769927 -0.823257 17 8 0 -1.088715 3.085707 0.806912 18 8 0 -1.088736 0.797616 0.806820 19 1 0 -3.256087 0.696273 3.189796 20 1 0 -3.256034 3.186958 3.189846 21 6 0 -0.298460 1.941653 1.097588 22 1 0 -0.030319 1.941609 2.157778 23 1 0 0.608780 1.941661 0.467593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301053 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383399 3.012527 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212275 0.000000 6 H 2.212282 3.701224 2.518096 1.081403 2.692457 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382772 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814565 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450912 12 H 4.280416 3.280756 2.129095 3.894599 4.500331 13 H 3.333487 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280448 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853452 2.931884 1.392865 3.257672 18 O 1.392858 2.931934 3.853413 2.259513 2.109941 19 H 3.427719 2.145444 3.377782 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427667 4.831934 21 C 2.244548 3.935881 3.935832 2.244545 3.161927 22 H 3.089242 4.300893 4.300858 3.089239 4.046431 23 H 2.863305 4.848404 4.848355 2.863310 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975462 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134907 0.000000 10 H 4.484928 2.134906 3.385364 4.890673 0.000000 11 C 2.777516 2.922561 2.518494 2.218834 3.541364 12 H 3.756879 3.499815 3.005135 2.585957 4.223401 13 H 2.339915 3.844582 3.387203 2.505053 4.211466 14 C 3.450950 2.518480 2.922547 3.541367 2.218835 15 H 4.500349 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555202 3.067545 3.069224 4.539936 18 O 3.257680 3.067581 3.555194 4.539870 3.069315 19 H 4.831920 1.087078 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087077 2.458064 4.268867 21 C 3.161933 3.694598 3.694574 4.311897 4.311985 22 H 4.046431 3.741641 3.741623 4.650557 4.650622 23 H 3.563432 4.756842 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.098320 1.746802 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203809 2.897220 2.343542 1.098321 1.746806 17 O 3.946686 4.898575 4.024927 4.375028 5.404877 18 O 4.374974 5.404868 4.643489 3.946740 4.898634 19 H 4.009110 4.542114 4.922928 3.491876 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822211 5.825629 5.004525 4.822268 5.825662 22 H 5.375324 6.290440 5.719394 5.375364 6.290439 23 H 5.638686 6.680424 5.652967 5.638751 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643677 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222716 4.010605 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830909 3.830871 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888580 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 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 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534202 0.9990919 0.9274643 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428177486120 -1.307080351922 -1.681871422168 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 1.428177486120 -1.307080351922 -1.681871422168 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 1.428177486120 -1.307080351922 -1.681871422168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428177486120 -1.307080351922 -1.681871422168 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084069349474 -2.582112712021 0.542234191027 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 -2.084069349474 -2.582112712021 0.542234191027 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 -2.084069349474 -2.582112712021 0.542234191027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084069349474 -2.582112712021 0.542234191027 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083941029200 2.582094959137 0.542341905417 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 -2.083941029200 2.582094959137 0.542341905417 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 -2.083941029200 2.582094959137 0.542341905417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083941029200 2.582094959137 0.542341905417 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.428184953345 1.307164890586 -1.681759928326 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 1.428184953345 1.307164890586 -1.681759928326 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 1.428184953345 1.307164890586 -1.681759928326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.428184953345 1.307164890586 -1.681759928326 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.851453900724 -2.543883449407 -3.203000803656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.851453900724 -2.543883449407 -3.203000803656 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.851415927770 2.544122905162 -3.202743800902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.851415927770 2.544122905162 -3.202743800902 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.537401858629 -1.333680240968 2.771733082606 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 C7 Shell 22 SP 3 bf 66 - 69 -1.537401858629 -1.333680240968 2.771733082606 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 C7 Shell 23 SP 1 bf 70 - 73 -1.537401858629 -1.333680240968 2.771733082606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.537401858629 -1.333680240968 2.771733082606 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -1.537341480930 1.333543473677 2.771787884663 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 C8 Shell 26 SP 3 bf 81 - 84 -1.537341480930 1.333543473677 2.771787884663 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 C8 Shell 27 SP 1 bf 85 - 88 -1.537341480930 1.333543473677 2.771787884663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -1.537341480930 1.333543473677 2.771787884663 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821511053176 4.621001751334 0.450546568786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821511053176 4.621001751334 0.450546568786 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821756393465 -4.621030824173 0.450363265351 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 -1.821756393465 -4.621030824173 0.450363265351 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935768665556 1.471858114411 -1.336618457690 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 C11 Shell 34 SP 3 bf 100 - 103 -3.935768665556 1.471858114411 -1.336618457690 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 C11 Shell 35 SP 1 bf 104 - 107 -3.935768665556 1.471858114411 -1.336618457690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935768665556 1.471858114411 -1.336618457690 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -5.834986916738 2.154253272202 -0.848487079757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -5.834986916738 2.154253272202 -0.848487079757 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -3.557931179407 2.214365540343 -3.237597909697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -3.557931179407 2.214365540343 -3.237597909697 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935923519871 -1.471707811554 -1.336597670702 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935923519871 -1.471707811554 -1.336597670702 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935923519871 -1.471707811554 -1.336597670702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935923519871 -1.471707811554 -1.336597670702 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -5.835168179365 -2.153887673773 -0.848264092073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -5.835168179365 -2.153887673773 -0.848264092073 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -3.558346763848 -2.214287020587 -3.237601689149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -3.558346763848 -2.214287020587 -3.237601689149 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396113592813 2.161903207313 -0.157028728829 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 O17 Shell 50 SP 3 bf 138 - 141 3.396113592813 2.161903207313 -0.157028728829 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 O17 Shell 51 SP 1 bf 142 - 145 3.396113592813 2.161903207313 -0.157028728829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396113592813 2.161903207313 -0.157028728829 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396074060198 -2.161962149809 -0.157202583633 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 O18 Shell 54 SP 3 bf 153 - 156 3.396074060198 -2.161962149809 -0.157202583633 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 O18 Shell 55 SP 1 bf 157 - 160 3.396074060198 -2.161962149809 -0.157202583633 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396074060198 -2.161962149809 -0.157202583633 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.699625756922 -2.353472808926 4.345969437606 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 -0.699625756922 -2.353472808926 4.345969437606 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.699525766496 2.353239724364 4.346063923913 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 -0.699525766496 2.353239724364 4.346063923913 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889479193774 -0.000045481549 0.392269304574 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 C21 Shell 62 SP 3 bf 172 - 175 4.889479193774 -0.000045481549 0.392269304574 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 C21 Shell 63 SP 1 bf 176 - 179 4.889479193774 -0.000045481549 0.392269304574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889479193774 -0.000045481549 0.392269304574 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396192248775 -0.000128611729 2.395738053398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396192248775 -0.000128611729 2.395738053398 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603914330573 -0.000030303616 -0.798248710514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603914330573 -0.000030303616 -0.798248710514 0.1612777588D+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 649.1501954615 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15- endo TS.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=164758057. 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.86D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.55D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01190 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70138 0.70303 2 2S -0.00013 0.00027 -0.00037 0.03457 0.03565 3 2PX -0.00020 0.00017 0.00006 0.00042 0.00032 4 2PY 0.00007 -0.00013 -0.00013 -0.00028 0.00007 5 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 6 3S 0.00146 -0.00149 0.00100 -0.00725 -0.01891 7 3PX 0.00102 -0.00049 0.00084 0.00005 0.00001 8 3PY -0.00041 0.00054 0.00051 0.00056 -0.00447 9 3PZ 0.00092 -0.00048 0.00071 -0.00060 -0.00249 10 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00612 11 4YY -0.00014 0.00000 -0.00003 -0.00642 -0.00590 12 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 13 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 14 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 15 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00009 -0.00010 0.00008 -0.00040 -0.00093 18 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00080 0.00066 -0.00054 0.00142 0.00418 22 3PX 0.00002 -0.00015 -0.00018 0.00077 0.00117 23 3PY -0.00034 0.00025 -0.00038 0.00027 0.00133 24 3PZ 0.00011 -0.00030 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00093 0.00045 -0.00054 0.00143 -0.00418 37 3PX -0.00006 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00039 -0.00016 0.00038 -0.00028 0.00133 39 3PZ -0.00018 -0.00026 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00012 0.70269 -0.70172 47 2S 0.00018 0.00023 -0.00037 0.03463 -0.03559 48 2PX 0.00023 0.00012 0.00006 0.00042 -0.00032 49 2PY 0.00010 0.00011 0.00013 0.00028 0.00007 50 2PZ 0.00019 0.00012 0.00003 0.00052 -0.00061 51 3S -0.00177 -0.00111 0.00100 -0.00729 0.01890 52 3PX -0.00110 -0.00024 0.00084 0.00005 -0.00001 53 3PY -0.00052 -0.00043 -0.00051 -0.00055 -0.00447 54 3PZ -0.00101 -0.00025 0.00071 -0.00060 0.00249 55 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 56 4YY 0.00014 -0.00003 -0.00003 -0.00643 0.00589 57 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 58 4XY 0.00004 0.00006 -0.00004 0.00009 0.00004 59 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 60 4YZ 0.00004 0.00007 0.00001 -0.00008 0.00001 61 5 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 62 2S 0.00007 0.00006 0.00031 0.00163 0.00089 63 6 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 64 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 65 7 C 1S -0.00002 0.00001 -0.00001 -0.00016 -0.00014 66 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 67 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 68 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 69 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 70 3S 0.00095 -0.00021 0.00056 0.00021 0.00042 71 3PX 0.00009 -0.00004 0.00004 0.00015 0.00041 72 3PY 0.00028 -0.00006 -0.00012 0.00018 0.00110 73 3PZ -0.00031 0.00013 -0.00013 -0.00010 0.00054 74 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 75 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 76 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 77 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 78 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 79 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 80 8 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 81 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 82 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 83 2PY 0.00001 0.00001 0.00001 0.00005 0.00003 84 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 85 3S -0.00097 0.00002 0.00056 0.00021 -0.00042 86 3PX -0.00010 -0.00001 0.00004 0.00015 -0.00041 87 3PY 0.00029 0.00000 0.00012 -0.00018 0.00110 88 3PZ 0.00033 0.00005 -0.00013 -0.00010 -0.00054 89 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 90 4YY 0.00005 0.00003 -0.00001 -0.00013 0.00013 91 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 92 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 93 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 94 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00006 0.00003 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S -0.00005 0.00004 -0.00012 -0.00010 -0.00006 99 11 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 100 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 101 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 102 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 103 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 104 3S -0.00088 -0.00038 0.00003 0.00021 0.00052 105 3PX -0.00045 -0.00015 0.00022 0.00031 -0.00031 106 3PY 0.00015 -0.00009 -0.00017 0.00004 -0.00019 107 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 108 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 109 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 110 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 111 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 112 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 113 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 114 12 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 115 2S -0.00010 -0.00001 0.00011 0.00031 -0.00036 116 13 H 1S 0.00006 0.00002 -0.00002 -0.00003 0.00004 117 2S -0.00003 -0.00001 0.00007 -0.00036 0.00027 118 14 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 119 2S -0.00010 0.00008 -0.00005 -0.00009 -0.00007 120 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 121 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 122 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 123 3S 0.00077 -0.00058 0.00003 0.00021 -0.00052 124 3PX 0.00040 -0.00025 0.00022 0.00031 0.00031 125 3PY 0.00016 0.00005 0.00017 -0.00004 -0.00019 126 3PZ 0.00011 -0.00013 0.00006 -0.00029 -0.00052 127 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 128 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 129 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 130 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 131 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 132 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 133 15 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 134 2S 0.00010 -0.00003 0.00011 0.00031 0.00036 135 16 H 1S -0.00006 0.00004 -0.00002 -0.00003 -0.00004 136 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 137 17 O 1S 0.77935 0.61488 -0.00006 -0.00003 0.00013 138 2S 0.02017 0.01601 0.00005 0.00011 0.00031 139 2PX -0.00011 -0.00007 -0.00010 0.00010 -0.00007 140 2PY -0.00070 -0.00052 0.00000 -0.00004 -0.00003 141 2PZ -0.00025 -0.00019 -0.00005 0.00003 -0.00003 142 3S 0.01049 0.00794 0.00094 -0.00008 -0.00324 143 3PX -0.00028 -0.00014 0.00058 -0.00043 0.00052 144 3PY -0.00025 -0.00031 0.00045 0.00072 0.00023 145 3PZ -0.00021 -0.00006 0.00039 0.00015 0.00001 146 4XX -0.00646 -0.00509 -0.00014 -0.00015 0.00034 147 4YY -0.00648 -0.00516 -0.00049 -0.00001 0.00036 148 4ZZ -0.00647 -0.00504 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00001 0.00025 -0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 151 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 152 18 O 1S -0.61487 0.77936 -0.00006 -0.00003 -0.00013 153 2S -0.01589 0.02026 0.00005 0.00011 -0.00031 154 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 155 2PY -0.00056 0.00067 0.00000 0.00004 -0.00003 156 2PZ 0.00019 -0.00024 -0.00005 0.00003 0.00003 157 3S -0.00835 0.01017 0.00094 -0.00008 0.00324 158 3PX 0.00024 -0.00020 0.00058 -0.00043 -0.00052 159 3PY -0.00017 0.00036 -0.00045 -0.00072 0.00023 160 3PZ 0.00019 -0.00010 0.00039 0.00015 -0.00001 161 4XX 0.00509 -0.00645 -0.00014 -0.00015 -0.00034 162 4YY 0.00510 -0.00653 -0.00049 -0.00001 -0.00036 163 4ZZ 0.00512 -0.00641 0.00005 -0.00005 -0.00033 164 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 165 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 166 4YZ -0.00001 0.00001 -0.00004 0.00014 0.00014 167 19 H 1S -0.00004 0.00002 -0.00003 0.00005 -0.00002 168 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 169 20 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 170 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 171 21 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 172 2S 0.00004 0.00036 0.04865 -0.00053 0.00000 173 2PX -0.00003 -0.00027 -0.00093 -0.00014 0.00000 174 2PY 0.00043 -0.00005 0.00000 0.00000 0.00006 175 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00032 -0.00275 -0.01346 0.00269 0.00000 177 3PX 0.00010 0.00081 0.00021 -0.00125 0.00000 178 3PY -0.00117 0.00014 0.00000 0.00000 0.00003 179 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 180 4XX 0.00002 0.00015 -0.00874 0.00017 0.00000 181 4YY 0.00004 0.00037 -0.00875 0.00004 0.00000 182 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 183 4XY -0.00019 0.00002 0.00000 0.00000 0.00004 184 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 185 4YZ -0.00006 0.00001 0.00000 0.00000 0.00006 186 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0.007059 -0.024795 -0.005805 9 H 0.007059 -0.038390 0.610157 -0.000003 -0.053191 -0.000543 10 H -0.038391 0.007059 -0.000003 0.610157 0.005215 -0.000109 11 C -0.030117 -0.024795 -0.053191 0.005215 5.075084 0.368639 12 H 0.001827 -0.005805 -0.000543 -0.000109 0.368639 0.601475 13 H 0.000899 0.003489 -0.001211 -0.000165 0.356910 -0.043450 14 C -0.024796 -0.030116 0.005215 -0.053191 0.329149 -0.035153 15 H -0.005807 0.001827 -0.000109 -0.000542 -0.035154 -0.010678 16 H 0.003490 0.000899 -0.000165 -0.001212 -0.028744 0.004711 17 O 0.002495 0.001624 0.000695 -0.000014 0.000367 -0.000024 18 O 0.001624 0.002495 -0.000014 0.000694 0.000172 -0.000001 19 H 0.366954 -0.050070 -0.000146 -0.007911 -0.000116 -0.000002 20 H -0.050071 0.366954 -0.007911 -0.000146 0.005622 -0.000064 21 C 0.002094 0.002094 -0.000074 -0.000074 0.000003 0.000000 22 H -0.000027 -0.000027 0.000003 0.000003 -0.000003 0.000000 23 H 0.000173 0.000173 0.000000 0.000000 0.000003 0.000000 13 14 15 16 17 18 1 C 0.000464 -0.016330 0.002106 -0.005287 -0.040896 0.232653 2 C 0.001629 0.371239 -0.034291 -0.037707 -0.000063 -0.020448 3 C -0.037711 -0.035091 0.002205 0.001629 -0.020450 -0.000063 4 C -0.005290 -0.008677 0.000388 0.000464 0.232648 -0.040896 5 H -0.000511 -0.002065 -0.000275 0.007910 0.002095 -0.034866 6 H 0.007914 0.000177 0.000014 -0.000510 -0.034864 0.002095 7 C 0.000899 -0.024796 -0.005807 0.003490 0.002495 0.001624 8 C 0.003489 -0.030116 0.001827 0.000899 0.001624 0.002495 9 H -0.001211 0.005215 -0.000109 -0.000165 0.000695 -0.000014 10 H -0.000165 -0.053191 -0.000542 -0.001212 -0.000014 0.000694 11 C 0.356910 0.329149 -0.035154 -0.028744 0.000367 0.000172 12 H -0.043450 -0.035153 -0.010678 0.004711 -0.000024 -0.000001 13 H 0.625252 -0.028744 0.004711 -0.011487 0.000142 -0.000004 14 C -0.028744 5.075076 0.368641 0.356912 0.000172 0.000367 15 H 0.004711 0.368641 0.601476 -0.043450 -0.000001 -0.000024 16 H -0.011487 0.356912 -0.043450 0.625243 -0.000004 0.000142 17 O 0.000142 0.000172 -0.000001 -0.000004 8.198872 -0.046015 18 O -0.000004 0.000367 -0.000024 0.000142 -0.046015 8.198872 19 H 0.000016 0.005622 -0.000064 -0.000185 -0.000013 0.000455 20 H -0.000185 -0.000116 -0.000002 0.000016 0.000455 -0.000013 21 C -0.000011 0.000003 0.000000 -0.000011 0.265672 0.265667 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.034084 -0.034083 23 H 0.000001 0.000003 0.000000 0.000001 -0.050469 -0.050468 19 20 21 22 23 1 C 0.000046 0.000247 -0.062511 0.005085 0.005053 2 C -0.049076 0.005863 0.001062 0.000223 -0.000104 3 C 0.005863 -0.049076 0.001062 0.000223 -0.000104 4 C 0.000247 0.000046 -0.062511 0.005086 0.005052 5 H -0.000105 0.000012 0.005511 -0.000316 0.000721 6 H 0.000012 -0.000105 0.005511 -0.000316 0.000721 7 C 0.366954 -0.050071 0.002094 -0.000027 0.000173 8 C -0.050070 0.366954 0.002094 -0.000027 0.000173 9 H -0.000146 -0.007911 -0.000074 0.000003 0.000000 10 H -0.007911 -0.000146 -0.000074 0.000003 0.000000 11 C -0.000116 0.005622 0.000003 -0.000003 0.000003 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 13 H 0.000016 -0.000185 -0.000011 -0.000001 0.000001 14 C 0.005622 -0.000116 0.000003 -0.000003 0.000003 15 H -0.000064 -0.000002 0.000000 0.000000 0.000000 16 H -0.000185 0.000016 -0.000011 -0.000001 0.000001 17 O -0.000013 0.000455 0.265672 -0.034084 -0.050469 18 O 0.000455 -0.000013 0.265667 -0.034083 -0.050468 19 H 0.612035 -0.007056 0.000109 0.000088 0.000002 20 H -0.007056 0.612035 0.000109 0.000088 0.000002 21 C 0.000109 0.000109 4.653390 0.370047 0.344926 22 H 0.000088 0.000088 0.370047 0.603089 -0.067651 23 H 0.000002 0.000002 0.344926 -0.067651 0.685950 Mulliken charges: 1 1 C 0.078416 2 C -0.147906 3 C -0.147908 4 C 0.078409 5 H 0.160069 6 H 0.160072 7 C -0.101598 8 C -0.101592 9 H 0.124725 10 H 0.124722 11 C -0.278292 12 H 0.149025 13 H 0.127343 14 C -0.278294 15 H 0.149027 16 H 0.127346 17 O -0.478339 18 O -0.478341 19 H 0.123297 20 H 0.123298 21 C 0.207930 22 H 0.152575 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238485 2 C -0.023184 3 C -0.023183 4 C 0.238481 7 C 0.021700 8 C 0.021705 11 C -0.001924 14 C -0.001921 17 O -0.478339 18 O -0.478341 21 C 0.486522 APT charges: 1 1 C 0.311545 2 C 0.096364 3 C 0.096353 4 C 0.311543 5 H 0.010279 6 H 0.010283 7 C -0.068050 8 C -0.068050 9 H -0.023346 10 H -0.023350 11 C 0.094291 12 H -0.051917 13 H -0.045915 14 C 0.094288 15 H -0.051920 16 H -0.045912 17 O -0.647130 18 O -0.647122 19 H 0.007985 20 H 0.007986 21 C 0.812940 22 H -0.052750 23 H -0.128396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321824 2 C 0.073014 3 C 0.073007 4 C 0.321827 7 C -0.060065 8 C -0.060064 11 C -0.003542 14 C -0.003544 17 O -0.647130 18 O -0.647122 21 C 0.631793 Electronic spatial extent (au): = 1485.1289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7672 YYY= 0.0005 ZZZ= -0.9056 XYY= -4.0791 XXY= -0.0003 XXZ= 0.4508 XZZ= 11.0209 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8575 YYYY= -453.5191 ZZZZ= -374.8220 XXXY= -0.0021 XXXZ= 18.8546 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3970 ZZZY= 0.0014 XXYY= -281.2128 XXZZ= -255.2198 YYZZ= -134.5003 XXYZ= -0.0007 YYXZ= 1.1871 ZZXY= 0.0000 N-N= 6.491501954615D+02 E-N=-2.463408160506D+03 KE= 4.958692818199D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026204 2 O -19.168144 29.026415 3 O -10.286020 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887772 8 O -10.184997 15.891293 9 O -10.184982 15.885122 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290471 13 O -1.006405 2.783784 14 O -0.830583 1.393777 15 O -0.761101 1.732922 16 O -0.735992 1.473511 17 O -0.729959 1.511907 18 O -0.641461 1.871419 19 O -0.607852 1.696800 20 O -0.606735 1.505088 21 O -0.585295 1.405903 22 O -0.528810 1.344191 23 O -0.500667 1.235620 24 O -0.494692 0.988559 25 O -0.470843 1.372463 26 O -0.453095 1.129767 27 O -0.451443 1.558035 28 O -0.439882 1.455799 29 O -0.408474 1.373780 30 O -0.397517 1.222878 31 O -0.388483 1.335231 32 O -0.379531 1.738021 33 O -0.362680 1.576976 34 O -0.351208 2.030748 35 O -0.345829 1.372147 36 O -0.328505 2.080147 37 O -0.322522 1.474587 38 O -0.317247 1.376118 39 O -0.274648 1.485695 40 O -0.196482 1.364480 41 O -0.190515 1.731278 42 V -0.004619 1.485937 43 V 0.015432 1.609490 44 V 0.081001 0.915247 45 V 0.109310 1.687718 46 V 0.112677 1.183782 47 V 0.119647 0.934071 48 V 0.130580 1.027803 49 V 0.133835 1.168597 50 V 0.145661 1.769691 51 V 0.154505 1.476239 52 V 0.169647 1.340500 53 V 0.171654 1.165875 54 V 0.175191 1.480774 55 V 0.180018 1.673961 56 V 0.197234 1.280007 57 V 0.202998 1.210205 58 V 0.212508 2.247469 59 V 0.242899 1.377319 60 V 0.243185 1.426400 61 V 0.247892 1.298369 62 V 0.305768 1.659865 63 V 0.317429 1.461581 64 V 0.328670 1.784350 65 V 0.375845 2.420583 66 V 0.435524 1.974867 67 V 0.470779 1.836072 68 V 0.482678 1.849509 69 V 0.487315 1.723787 70 V 0.505736 1.943546 71 V 0.530407 2.089333 72 V 0.534093 2.108544 73 V 0.546820 2.682743 74 V 0.570173 2.010610 75 V 0.573648 2.105088 76 V 0.582505 1.892900 77 V 0.582922 2.333263 78 V 0.605966 2.037514 79 V 0.626449 1.941509 80 V 0.646684 2.544755 81 V 0.651714 2.585751 82 V 0.680285 2.396487 83 V 0.691769 2.207468 84 V 0.725477 2.419983 85 V 0.738149 2.502935 86 V 0.747119 2.102209 87 V 0.763060 2.595417 88 V 0.804860 2.689967 89 V 0.813038 2.493433 90 V 0.824735 2.636172 91 V 0.835676 2.550320 92 V 0.847814 2.543790 93 V 0.849114 2.717499 94 V 0.859110 2.467538 95 V 0.866605 2.758935 96 V 0.882294 2.477110 97 V 0.888055 2.763393 98 V 0.891082 2.716565 99 V 0.897250 2.421043 100 V 0.904015 2.640460 101 V 0.919503 2.645883 102 V 0.950548 2.581703 103 V 0.962276 2.723185 104 V 0.973369 2.502719 105 V 0.985603 2.701548 106 V 1.011364 2.627039 107 V 1.053445 2.444080 108 V 1.076114 2.863434 109 V 1.120448 2.670306 110 V 1.129670 2.448813 111 V 1.140318 2.491325 112 V 1.148107 2.912287 113 V 1.199623 2.731735 114 V 1.202988 2.409962 115 V 1.251518 2.443001 116 V 1.289991 2.614684 117 V 1.314336 3.088260 118 V 1.329333 2.513802 119 V 1.399920 2.550911 120 V 1.415029 2.593799 121 V 1.441404 2.613810 122 V 1.462982 2.614762 123 V 1.486734 2.665664 124 V 1.533144 2.751295 125 V 1.563857 2.815602 126 V 1.584146 2.784667 127 V 1.629009 2.826457 128 V 1.644020 2.794667 129 V 1.679864 2.875114 130 V 1.732419 2.883866 131 V 1.746839 2.873340 132 V 1.759804 3.108720 133 V 1.792157 3.008146 134 V 1.857994 3.081145 135 V 1.870898 3.167636 136 V 1.893814 3.375206 137 V 1.898639 3.266042 138 V 1.944179 3.272838 139 V 1.961284 3.454008 140 V 1.963130 3.439880 141 V 1.988868 3.731250 142 V 2.013146 3.677613 143 V 2.015460 3.676407 144 V 2.023245 3.500486 145 V 2.059249 3.569067 146 V 2.077819 3.498367 147 V 2.098836 3.469803 148 V 2.113571 3.535469 149 V 2.181241 3.674407 150 V 2.183742 3.631598 151 V 2.237840 3.551386 152 V 2.261894 3.625865 153 V 2.278211 3.580888 154 V 2.279629 3.533980 155 V 2.316288 3.724499 156 V 2.318616 3.591506 157 V 2.372399 3.754124 158 V 2.414593 3.847201 159 V 2.448601 3.809386 160 V 2.459896 3.794920 161 V 2.464064 3.874430 162 V 2.482329 3.840165 163 V 2.510896 4.035301 164 V 2.550416 3.953381 165 V 2.590778 4.382840 166 V 2.633659 4.414824 167 V 2.648750 4.252937 168 V 2.674126 4.230538 169 V 2.691907 4.389538 170 V 2.701506 4.314839 171 V 2.754752 4.306805 172 V 2.767609 4.287637 173 V 2.803472 4.638537 174 V 2.888682 4.501856 175 V 2.896735 4.660070 176 V 2.943394 4.756895 177 V 3.132759 4.935402 178 V 3.137584 4.878567 179 V 4.011895 10.923931 180 V 4.124318 10.774035 181 V 4.127737 10.127350 182 V 4.223125 10.317900 183 V 4.288355 10.231835 184 V 4.360768 10.435646 185 V 4.379924 10.329858 186 V 4.448627 10.394567 187 V 4.509002 10.502698 188 V 4.603267 10.567501 189 V 4.870968 11.529727 Total kinetic energy from orbitals= 4.958692818199D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.472 0.001 176.000 -16.888 0.001 166.128 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 --- -520.9456 -6.4109 -4.6678 -4.5648 -0.0004 0.0010 Low frequencies --- 0.0013 65.8881 111.0978 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842122 6.7617020 5.4558966 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 -- -520.9456 65.8776 111.0971 Red. masses -- 7.0577 3.4207 2.2870 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 4 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 5 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 6 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 7 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 8 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 10 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 11 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 12 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 14 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 15 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 0.01 0.00 -0.08 16 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 17 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 19 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.04 20 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.04 21 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 22 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 23 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 4 5 6 A A A Frequencies -- 131.8509 162.6288 167.6319 Red. masses -- 4.4023 2.6029 4.6592 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 5 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 6 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 8 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 9 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 11 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 15 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 17 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 18 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 19 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 20 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5638 264.5700 391.1473 Red. masses -- 4.1728 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 5 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 8 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 10 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 11 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 17 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 20 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5269 549.2884 582.5731 Red. masses -- 3.2831 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0082 1.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 5 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 8 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 10 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 11 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 15 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 16 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 17 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 18 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 19 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 20 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3798 700.9980 744.6300 Red. masses -- 5.4917 1.1696 6.5801 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4054 19.8454 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 5 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 6 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 8 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 9 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 10 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 11 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 15 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 17 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 18 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 19 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 20 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1998 817.5896 818.3783 Red. masses -- 1.1467 1.6033 1.5532 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4370 0.9417 26.6267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 2 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 5 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 7 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 8 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 9 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 10 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 11 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 14 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 15 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 16 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 17 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 19 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 20 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5952 849.3850 866.8361 Red. masses -- 1.9910 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6361 1.7946 11.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 2 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 3 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 7 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 8 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 9 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 10 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 11 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 12 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 13 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 14 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 15 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 16 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 19 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 20 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8652 961.4594 961.7370 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1785 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 5 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 7 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 8 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 10 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 11 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 14 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 16 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 19 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 20 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1208 1008.1373 1016.8825 Red. masses -- 3.5431 1.7772 5.8224 Frc consts -- 1.9727 1.0642 3.5473 IR Inten -- 62.0178 6.3567 2.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 5 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 6 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 7 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 8 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 9 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 10 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 11 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 14 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 15 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 16 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 17 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 18 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 19 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 20 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9443 1051.8560 1072.3458 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6114 5.3953 82.5804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 2 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 3 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 4 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 5 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 6 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 7 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 8 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 9 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 10 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 11 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 12 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 13 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 14 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 15 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 16 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 17 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 18 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 19 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 20 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 21 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 22 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2089 1111.3719 1163.9650 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4139 4.7904 9.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 0.02 0.01 0.01 0.02 -0.03 0.01 2 6 -0.01 0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 0.02 0.03 0.01 5 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 6 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 7 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 9 1 0.02 0.01 0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 10 1 -0.02 0.01 -0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 12 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 14 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 15 1 0.01 0.03 0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 17 8 0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 18 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 19 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 0.03 0.02 20 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 21 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6599 1191.3293 1198.8540 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2771 0.0072 235.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 2 6 0.00 0.00 -0.02 0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 4 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 5 1 0.03 -0.06 0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 6 1 0.03 0.06 0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 7 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 8 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 9 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 10 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 11 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 0.04 0.10 0.02 13 1 0.14 0.28 0.14 0.02 0.07 0.03 0.05 0.12 0.05 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 16 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 17 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 18 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 19 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 20 1 0.06 -0.37 0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 23 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5630 1233.9222 1290.5920 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8112 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 4 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 5 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 6 1 0.03 0.08 0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 16 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 17 8 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 20 1 0.00 -0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 21 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0097 1324.0161 1370.2908 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8582 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 5 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 6 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 8 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 9 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 10 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 11 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 12 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 13 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 15 1 -0.02 0.06 -0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 16 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 17 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 20 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1424 1459.6442 1461.2552 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7881 5.4395 58.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 8 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 9 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 10 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 11 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 13 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 16 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 17 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 20 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5680 1518.1599 1539.0051 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7034 0.8048 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 2 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 5 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 8 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 9 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 20 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9777 1573.4778 1613.1452 Red. masses -- 2.6979 1.2338 3.8025 Frc consts -- 3.9131 1.7997 5.8299 IR Inten -- 18.6304 1.2100 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 2 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 3 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 4 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 5 1 0.08 -0.05 0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 6 1 0.08 0.05 0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.02 0.19 0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 8 6 0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 9 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 10 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 11 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 0.03 -0.05 0.13 13 1 0.31 -0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 14 6 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 15 1 0.06 0.04 0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 1 0.31 0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 17 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 20 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 21 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7305 3016.5047 3032.3320 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7045 36.2146 76.5067 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 12 1 -0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 -0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 14 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 15 1 -0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 1 0.00 0.00 -0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4227 3058.2878 3111.4354 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7215 54.7747 40.9707 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 -0.11 -0.20 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 14 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.36 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3486 3163.3259 3182.8022 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0090 2.4060 29.6831 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 8 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 9 1 0.09 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 10 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 20 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6351 3240.2307 3259.6131 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2849 0.3586 8.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.20 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887841806.381571945.88759 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99909 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.84 189.70 233.99 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.50 1008.58 1071.36 1123.97 1176.33 1177.46 1205.11 1222.07 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.66 1513.38 1542.86 1554.18 1599.01 1674.68 1708.78 1714.05 1724.88 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.46 4340.07 4362.84 4364.41 4400.19 4476.66 4547.03 4551.31 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133081D-72 -72.875884 -167.802924 Total V=0 0.126416D+17 16.101802 37.075770 Vib (Bot) 0.279845D-86 -86.553083 -199.295839 Vib (Bot) 1 0.313240D+01 0.495877 1.141798 Vib (Bot) 2 0.184311D+01 0.265550 0.611452 Vib (Bot) 3 0.154546D+01 0.189057 0.435321 Vib (Bot) 4 0.124210D+01 0.094156 0.216802 Vib (Bot) 5 0.120312D+01 0.080308 0.184916 Vib (Bot) 6 0.845946D+00 -0.072657 -0.167299 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311320 Vib (Bot) 8 0.458609D+00 -0.338558 -0.779558 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191171 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343645 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265830D+03 2.424603 5.582856 Vib (V=0) 1 0.367205D+01 0.564909 1.300750 Vib (V=0) 2 0.240972D+01 0.381967 0.879512 Vib (V=0) 3 0.212433D+01 0.327222 0.753456 Vib (V=0) 4 0.183896D+01 0.264572 0.609199 Vib (V=0) 5 0.180288D+01 0.255966 0.589384 Vib (V=0) 6 0.148266D+01 0.171042 0.393839 Vib (V=0) 7 0.138686D+01 0.142034 0.327044 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645089D+06 5.809620 13.377144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001737 -0.000000264 0.000003019 2 6 -0.000000225 -0.000000716 0.000000203 3 6 0.000000691 0.000001219 -0.000002797 4 6 0.000003583 0.000001913 0.000005879 5 1 0.000000002 -0.000000644 0.000001650 6 1 0.000003182 -0.000000232 -0.000000255 7 6 0.000000336 0.000000667 -0.000001088 8 6 -0.000002226 -0.000001289 0.000001088 9 1 -0.000000614 -0.000000146 -0.000000191 10 1 0.000000549 0.000000295 -0.000001132 11 6 -0.000000887 -0.000003139 -0.000000689 12 1 -0.000000223 -0.000000771 -0.000001158 13 1 0.000000577 0.000000113 -0.000001709 14 6 0.000000229 0.000003381 -0.000001250 15 1 -0.000000294 0.000000562 -0.000001750 16 1 0.000001145 0.000000419 -0.000000834 17 8 -0.000003485 0.000005267 -0.000001605 18 8 0.000002710 -0.000000898 0.000002080 19 1 -0.000001863 -0.000000016 -0.000000197 20 1 -0.000002062 -0.000000059 0.000000421 21 6 -0.000001533 -0.000005814 -0.000002084 22 1 -0.000002128 -0.000000424 0.000000551 23 1 0.000000799 0.000000575 0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000001890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004393 RMS 0.000000926 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03233 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D69 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D24 D53 D29 D60 D34 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 75.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00009 0.00009 4.34832 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R14 4.42224 0.00000 0.00000 -0.00025 -0.00025 4.42199 R15 4.42180 0.00000 0.00000 0.00019 0.00019 4.42199 R16 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R25 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R26 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A2 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A3 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A4 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A7 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A8 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A9 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A12 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A13 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A14 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A15 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A18 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A20 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A21 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A22 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A23 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A24 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A25 1.81537 0.00000 0.00000 0.00004 0.00004 1.81541 A26 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A27 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A28 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A31 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A32 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A33 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A34 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A38 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A39 1.77317 0.00000 0.00000 -0.00005 -0.00005 1.77312 A40 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A42 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A46 1.77308 0.00000 0.00000 0.00004 0.00004 1.77312 A47 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A48 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A51 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A52 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.99651 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D2 -3.11065 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D3 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D4 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D5 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D6 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D7 1.00143 0.00000 0.00000 0.00001 0.00001 1.00145 D8 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D9 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D12 1.91791 0.00000 0.00000 0.00003 0.00003 1.91794 D13 1.77290 0.00000 0.00000 -0.00005 -0.00005 1.77285 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D16 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D17 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59239 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.64752 0.00000 0.00000 0.00005 0.00005 0.64757 D20 -1.28049 0.00000 0.00000 0.00008 0.00008 -1.28041 D21 2.44527 0.00000 0.00000 0.00006 0.00006 2.44533 D22 -2.16056 0.00000 0.00000 -0.00009 -0.00009 -2.16065 D23 -0.18710 0.00000 0.00000 -0.00006 -0.00006 -0.18717 D24 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D25 1.15233 0.00000 0.00000 0.00001 0.00001 1.15234 D26 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D27 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D28 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D29 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D30 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D31 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D32 2.96127 0.00000 0.00000 -0.00007 -0.00007 2.96120 D33 0.96160 0.00000 0.00000 -0.00007 -0.00007 0.96153 D34 0.55053 0.00000 0.00000 -0.00006 -0.00006 0.55048 D35 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D36 2.72549 0.00000 0.00000 -0.00006 -0.00006 2.72543 D37 -3.00531 0.00000 0.00000 -0.00003 -0.00003 -3.00534 D38 1.16932 0.00000 0.00000 -0.00004 -0.00004 1.16928 D39 -0.83035 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D40 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D41 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D42 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D43 3.11066 0.00000 0.00000 -0.00001 -0.00001 3.11066 D44 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D45 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D46 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D47 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D48 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D49 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D50 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D51 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D52 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D53 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D54 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D55 -2.96112 0.00000 0.00000 -0.00008 -0.00008 -2.96120 D56 -0.96145 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D57 1.21349 0.00000 0.00000 -0.00006 -0.00006 1.21342 D58 1.55816 0.00000 0.00000 -0.00008 -0.00008 1.55809 D59 -2.72535 0.00000 0.00000 -0.00007 -0.00007 -2.72543 D60 -0.55041 0.00000 0.00000 -0.00006 -0.00006 -0.55048 D61 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D62 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D63 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D64 1.28038 0.00000 0.00000 0.00003 0.00003 1.28041 D65 -0.64761 0.00000 0.00000 0.00004 0.00004 -0.64757 D66 -2.44534 0.00000 0.00000 0.00001 0.00001 -2.44533 D67 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D68 2.16058 0.00000 0.00000 0.00008 0.00008 2.16065 D69 -2.47183 0.00000 0.00000 0.00009 0.00009 -2.47174 D70 -0.34140 0.00000 0.00000 -0.00010 -0.00010 -0.34149 D71 0.34157 0.00000 0.00000 -0.00008 -0.00008 0.34149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.89298 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D74 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 0.61972 0.00000 0.00000 0.00007 0.00007 0.61980 D77 2.64949 0.00000 0.00000 0.00007 0.00007 2.64956 D78 -1.57377 0.00000 0.00000 0.00006 0.00006 -1.57371 D79 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D80 2.09723 0.00000 0.00000 0.00009 0.00009 2.09732 D81 -2.16740 0.00000 0.00000 0.00008 0.00008 -2.16732 D82 -2.09741 0.00000 0.00000 0.00009 0.00009 -2.09732 D83 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D84 2.01845 0.00000 0.00000 0.00010 0.00010 2.01855 D85 2.16722 0.00000 0.00000 0.00009 0.00009 2.16732 D86 -2.01865 0.00000 0.00000 0.00010 0.00010 -2.01855 D87 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D88 -0.61987 0.00000 0.00000 0.00007 0.00007 -0.61980 D89 1.57364 0.00000 0.00000 0.00007 0.00007 1.57371 D90 -2.64962 0.00000 0.00000 0.00006 0.00006 -2.64956 D91 -0.30132 0.00000 0.00000 -0.00012 -0.00012 -0.30144 D92 -2.37592 0.00000 0.00000 -0.00011 -0.00011 -2.37603 D93 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D94 0.30132 0.00000 0.00000 0.00011 0.00011 0.30144 D95 2.37593 0.00000 0.00000 0.00010 0.00010 2.37603 D96 -1.78337 0.00000 0.00000 0.00012 0.00012 -1.78325 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.013252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.301 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(5,16) 2.3401 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3399 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4114 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0871 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0871 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0987 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0983 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.5852 -DE/DX = 0.0 ! ! A3 A(2,1,18) 102.2615 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2471 -DE/DX = 0.0 ! ! A5 A(4,1,18) 108.9511 -DE/DX = 0.0 ! ! A6 A(5,1,18) 116.4617 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.3155 -DE/DX = 0.0 ! ! A8 A(1,2,10) 99.4819 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.1913 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.0002 -DE/DX = 0.0 ! ! A11 A(7,2,14) 120.6687 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9486 -DE/DX = 0.0 ! ! A13 A(4,3,8) 97.3165 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.4794 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.1902 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.0003 -DE/DX = 0.0 ! ! A17 A(8,3,11) 120.6698 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.9484 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0512 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2479 -DE/DX = 0.0 ! ! A21 A(1,4,17) 108.951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.582 -DE/DX = 0.0 ! ! A23 A(3,4,17) 102.2619 -DE/DX = 0.0 ! ! A24 A(6,4,17) 116.4619 -DE/DX = 0.0 ! ! A25 A(1,5,16) 104.0128 -DE/DX = 0.0 ! ! A26 A(4,6,13) 104.0146 -DE/DX = 0.0 ! ! A27 A(2,7,8) 118.5411 -DE/DX = 0.0 ! ! A28 A(2,7,19) 120.131 -DE/DX = 0.0 ! ! A29 A(8,7,19) 119.762 -DE/DX = 0.0 ! ! A30 A(3,8,7) 118.5411 -DE/DX = 0.0 ! ! A31 A(3,8,20) 120.1306 -DE/DX = 0.0 ! ! A32 A(7,8,20) 119.7622 -DE/DX = 0.0 ! ! A33 A(3,11,12) 108.0587 -DE/DX = 0.0 ! ! A34 A(3,11,13) 110.1643 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8252 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A37 A(12,11,14) 109.1845 -DE/DX = 0.0 ! ! A38 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A39 A(6,13,11) 101.5949 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A41 A(2,14,15) 108.0578 -DE/DX = 0.0 ! ! A42 A(2,14,16) 110.165 -DE/DX = 0.0 ! ! A43 A(11,14,15) 109.1843 -DE/DX = 0.0 ! ! A44 A(11,14,16) 110.9629 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3239 -DE/DX = 0.0 ! ! A46 A(5,16,14) 101.59 -DE/DX = 0.0 ! ! A47 A(4,17,21) 105.839 -DE/DX = 0.0 ! ! A48 A(1,18,21) 105.8388 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.2921 -DE/DX = 0.0 ! ! A50 A(17,21,22) 109.5616 -DE/DX = 0.0 ! ! A51 A(17,21,23) 109.8908 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.5615 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.8898 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.583 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0955 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.2269 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 64.5758 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1712 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.0398 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.1574 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 57.3779 -DE/DX = 0.0 ! ! D8 D(18,1,2,10) -63.7535 -DE/DX = 0.0 ! ! D9 D(18,1,2,14) 179.0493 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5778 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 109.8881 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5796 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0022 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -148.5319 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -109.888 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 148.5347 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) 0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,5,16) 37.1002 -DE/DX = 0.0 ! ! D20 D(4,1,5,16) -73.3665 -DE/DX = 0.0 ! ! D21 D(18,1,5,16) 140.1035 -DE/DX = 0.0 ! ! D22 D(2,1,18,21) -123.791 -DE/DX = 0.0 ! ! D23 D(4,1,18,21) -10.7202 -DE/DX = 0.0 ! ! D24 D(5,1,18,21) 141.6232 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) 66.0239 -DE/DX = 0.0 ! ! D26 D(1,2,7,19) -99.6771 -DE/DX = 0.0 ! ! D27 D(10,2,7,8) 171.1568 -DE/DX = 0.0 ! ! D28 D(10,2,7,19) 5.4558 -DE/DX = 0.0 ! ! D29 D(14,2,7,8) -33.2875 -DE/DX = 0.0 ! ! D30 D(14,2,7,19) 161.0115 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -69.52 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 169.6683 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 55.0955 -DE/DX = 0.0 ! ! D34 D(7,2,14,11) 31.5433 -DE/DX = 0.0 ! ! D35 D(7,2,14,15) -89.2684 -DE/DX = 0.0 ! ! D36 D(7,2,14,16) 156.1588 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) -172.1913 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 66.997 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -47.5758 -DE/DX = 0.0 ! ! D40 D(8,3,4,1) 57.0966 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) -174.1702 -DE/DX = 0.0 ! ! D42 D(8,3,4,17) -57.3774 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) 178.2278 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) -53.039 -DE/DX = 0.0 ! ! D45 D(9,3,4,17) 63.7538 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -64.5759 -DE/DX = 0.0 ! ! D47 D(11,3,4,6) 64.1573 -DE/DX = 0.0 ! ! D48 D(11,3,4,17) -179.0499 -DE/DX = 0.0 ! ! D49 D(4,3,8,7) -66.0254 -DE/DX = 0.0 ! ! D50 D(4,3,8,20) 99.6756 -DE/DX = 0.0 ! ! D51 D(9,3,8,7) -171.156 -DE/DX = 0.0 ! ! D52 D(9,3,8,20) -5.455 -DE/DX = 0.0 ! ! D53 D(11,3,8,7) 33.2855 -DE/DX = 0.0 ! ! D54 D(11,3,8,20) -161.0135 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -169.6597 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -55.0871 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 69.5277 -DE/DX = 0.0 ! ! D58 D(8,3,11,12) 89.2763 -DE/DX = 0.0 ! ! D59 D(8,3,11,13) -156.1512 -DE/DX = 0.0 ! ! D60 D(8,3,11,14) -31.5364 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -66.9918 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 47.5808 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 172.1955 -DE/DX = 0.0 ! ! D64 D(1,4,6,13) 73.3605 -DE/DX = 0.0 ! ! D65 D(3,4,6,13) -37.1056 -DE/DX = 0.0 ! ! D66 D(17,4,6,13) -140.1077 -DE/DX = 0.0 ! ! D67 D(1,4,17,21) 10.7194 -DE/DX = 0.0 ! ! D68 D(3,4,17,21) 123.7919 -DE/DX = 0.0 ! ! D69 D(6,4,17,21) -141.6257 -DE/DX = 0.0 ! ! D70 D(1,5,16,14) -19.5605 -DE/DX = 0.0 ! ! D71 D(4,6,13,11) 19.5706 -DE/DX = 0.0 ! ! D72 D(2,7,8,3) -0.0003 -DE/DX = 0.0 ! ! D73 D(2,7,8,20) -165.7553 -DE/DX = 0.0 ! ! D74 D(19,7,8,3) 165.7548 -DE/DX = 0.0 ! ! D75 D(19,7,8,20) -0.0002 -DE/DX = 0.0 ! ! D76 D(3,11,13,6) 35.5076 -DE/DX = 0.0 ! ! D77 D(12,11,13,6) 151.8048 -DE/DX = 0.0 ! ! D78 D(14,11,13,6) -90.1704 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) -0.0044 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 120.1626 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -124.1827 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -120.1728 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) -0.0058 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6489 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 124.1728 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6601 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) -0.0055 -DE/DX = 0.0 ! ! D88 D(2,14,16,5) -35.5157 -DE/DX = 0.0 ! ! D89 D(11,14,16,5) 90.163 -DE/DX = 0.0 ! ! D90 D(15,14,16,5) -151.8123 -DE/DX = 0.0 ! ! D91 D(4,17,21,18) -17.2642 -DE/DX = 0.0 ! ! D92 D(4,17,21,22) -136.1305 -DE/DX = 0.0 ! ! D93 D(4,17,21,23) 102.179 -DE/DX = 0.0 ! ! D94 D(1,18,21,17) 17.2645 -DE/DX = 0.0 ! ! D95 D(1,18,21,22) 136.1309 -DE/DX = 0.0 ! ! D96 D(1,18,21,23) -102.1793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d)|C9H12O2|JED15|15-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-2.13010212,1.24999998,0.|C,-3.9 8870312,0.57528198,1.176946|C,-3.98863512,3.30806298,1.177003|C,-2.130 09812,2.63339898,0.000059|H,-2.43529112,0.59551198,-0.804947|H,-2.4353 1112,3.28796898,-0.804811|C,-3.69941912,1.23592398,2.356746|C,-3.69938 712,2.64735798,2.356775|H,-3.84976312,4.38700598,1.128427|H,-3.8498931 2,-0.50366702,1.12833|C,-4.96858012,2.72055098,0.1827|H,-5.97360312,3. 08165898,0.441008|H,-4.76863712,3.11346898,-0.823255|C,-4.96866212,1.1 6288298,0.182711|H,-5.97369912,0.80188898,0.441126|H,-4.76885712,0.769 92698,-0.823257|O,-1.08871512,3.08570698,0.806912|O,-1.08873612,0.7976 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0.14501447||-0.00000174,0.00000026,-0.00000302,0.00000022,0.00000072,- 0.00000020,-0.00000069,-0.00000122,0.00000280,-0.00000358,-0.00000191, -0.00000588,0.,0.00000064,-0.00000165,-0.00000318,0.00000023,0.0000002 5,-0.00000034,-0.00000067,0.00000109,0.00000223,0.00000129,-0.00000109 ,0.00000061,0.00000015,0.00000019,-0.00000055,-0.00000030,0.00000113,0 .00000089,0.00000314,0.00000069,0.00000022,0.00000077,0.00000116,-0.00 000058,-0.00000011,0.00000171,-0.00000023,-0.00000338,0.00000125,0.000 00029,-0.00000056,0.00000175,-0.00000114,-0.00000042,0.00000083,0.0000 0349,-0.00000527,0.00000160,-0.00000271,0.00000090,-0.00000208,0.00000 186,0.00000002,0.00000020,0.00000206,0.00000006,-0.00000042,0.00000153 ,0.00000581,0.00000208,0.00000213,0.00000042,-0.00000055,-0.00000080,- 0.00000058,-0.00000185|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 9 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:21:47 2017.