Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5248. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT ENDO\endo ts mos b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.75576 0.6917 -0.89002 C 0.75572 -0.6917 -0.88994 C 2.58737 0. 0.20761 O 1.79713 1.14411 -0.08323 H 0.45053 1.34619 -1.69495 H 0.45057 -1.34622 -1.69488 H 3.49467 -0.00006 -0.42228 O 1.79714 -1.14401 -0.08315 H 2.85539 0.00008 1.26783 C -0.81358 0.7058 1.46672 C -0.8134 -0.70563 1.46678 C -1.10262 -1.36637 0.28701 C -2.08276 -0.77896 -0.70717 C -2.08279 0.77869 -0.70738 C -1.10297 1.36641 0.28693 H -0.37031 1.24551 2.29976 H -0.36996 -1.24517 2.29984 H -0.9637 -2.44531 0.23846 H -1.88306 -1.17202 -1.71312 H -1.88278 1.1715 -1.71337 H -0.96426 2.44537 0.23831 H -3.08786 1.13977 -0.44922 H -3.08773 -1.14 -0.44857 Add virtual bond connecting atoms C12 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H6 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H5 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4206 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(5,20) 2.3399 calculate D2E/DX2 analytically ! ! R13 R(6,19) 2.3402 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.9534 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.2473 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0465 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 116.4613 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 102.2641 calculate D2E/DX2 analytically ! ! A6 A(5,1,15) 88.5822 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 127.2445 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.95 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.0546 calculate D2E/DX2 analytically ! ! A10 A(6,2,8) 116.4608 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 88.5886 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 102.2614 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.8912 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 107.2932 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 109.5582 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 109.8894 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 110.5832 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.5637 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 105.8366 calculate D2E/DX2 analytically ! ! A20 A(1,5,20) 104.0125 calculate D2E/DX2 analytically ! ! A21 A(2,6,19) 104.0125 calculate D2E/DX2 analytically ! ! A22 A(2,8,3) 105.8417 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.5421 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7623 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1302 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5401 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.7624 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1313 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 97.3185 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 94.1967 calculate D2E/DX2 analytically ! ! A31 A(2,12,18) 99.4794 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.667 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 118.9996 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9484 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8253 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1651 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 108.0573 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.9623 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 109.1847 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 105.3243 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9628 calculate D2E/DX2 analytically ! ! A43 A(13,14,22) 109.1847 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1638 calculate D2E/DX2 analytically ! ! A45 A(15,14,22) 108.0595 calculate D2E/DX2 analytically ! ! A46 A(20,14,22) 105.3229 calculate D2E/DX2 analytically ! ! A47 A(1,15,10) 97.3114 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 94.1863 calculate D2E/DX2 analytically ! ! A49 A(1,15,21) 99.4851 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.6715 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0003 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9482 calculate D2E/DX2 analytically ! ! A53 A(6,19,13) 101.5845 calculate D2E/DX2 analytically ! ! A54 A(5,20,14) 101.6002 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -148.5269 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.0036 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 109.8855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0096 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 148.5329 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -101.5779 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,6) 101.5831 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -109.8935 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -0.0044 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 10.7172 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -141.6298 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,3) 123.7864 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,20) 73.3542 calculate D2E/DX2 analytically ! ! D14 D(4,1,5,20) -140.1107 calculate D2E/DX2 analytically ! ! D15 D(15,1,5,20) -37.106 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,10) 57.0998 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,14) -64.5727 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 178.231 calculate D2E/DX2 analytically ! ! D19 D(4,1,15,10) -57.3761 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,14) -179.0486 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,21) 63.7552 calculate D2E/DX2 analytically ! ! D22 D(5,1,15,10) -174.1685 calculate D2E/DX2 analytically ! ! D23 D(5,1,15,14) 64.1589 calculate D2E/DX2 analytically ! ! D24 D(5,1,15,21) -53.0373 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,19) -73.3773 calculate D2E/DX2 analytically ! ! D26 D(8,2,6,19) 140.1025 calculate D2E/DX2 analytically ! ! D27 D(12,2,6,19) 37.0977 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,3) -10.7126 calculate D2E/DX2 analytically ! ! D29 D(6,2,8,3) 141.6222 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,3) -123.7884 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,11) -57.0931 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,13) 64.5781 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,18) -178.2242 calculate D2E/DX2 analytically ! ! D34 D(6,2,12,11) 174.174 calculate D2E/DX2 analytically ! ! D35 D(6,2,12,13) -64.1548 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,18) 53.043 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,11) 57.3809 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,13) 179.0521 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,18) -63.7501 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 102.1863 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,1) -17.2573 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,1) -136.1249 calculate D2E/DX2 analytically ! ! D43 D(4,3,8,2) 17.2558 calculate D2E/DX2 analytically ! ! D44 D(7,3,8,2) -102.1889 calculate D2E/DX2 analytically ! ! D45 D(9,3,8,2) 136.1199 calculate D2E/DX2 analytically ! ! D46 D(1,5,20,14) 19.5735 calculate D2E/DX2 analytically ! ! D47 D(2,6,19,13) -19.5537 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0004 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.7547 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7568 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) -0.0025 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,1) -66.0222 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2813 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1565 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,1) 99.681 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0154 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4532 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,2) 66.0282 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.2911 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1598 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,2) -99.672 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.0088 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.4596 calculate D2E/DX2 analytically ! ! D64 D(2,12,13,14) -69.5162 calculate D2E/DX2 analytically ! ! D65 D(2,12,13,19) 55.0987 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,23) 169.6717 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5537 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.1686 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,23) -89.2583 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1874 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5725 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,23) 67.0005 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0173 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1595 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,22) -120.1868 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1953 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) -0.0185 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,22) 115.6351 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 120.1496 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -115.6737 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,22) -0.02 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,6) -35.5147 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,6) 90.1638 calculate D2E/DX2 analytically ! ! D84 D(23,13,19,6) -151.811 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,1) 69.5304 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5256 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.2027 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,1) -55.0842 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1402 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5881 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,1) -169.6561 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 89.2879 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -66.9838 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,5) -90.1691 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,5) 35.5088 calculate D2E/DX2 analytically ! ! D96 D(22,14,20,5) 151.8062 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 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383403 0.000000 3 C 2.244550 2.244546 0.000000 4 O 1.392849 2.259541 1.420580 0.000000 5 H 1.081402 2.212279 3.161963 2.109927 0.000000 6 H 2.212257 1.081407 3.161908 3.257667 2.692415 7 H 2.863378 2.863378 1.104524 2.075023 3.563544 8 O 2.259498 1.392855 1.420476 2.288119 3.257658 9 H 3.089185 3.089196 1.093573 2.062539 4.046402 10 C 2.831478 3.157462 3.694584 3.067622 3.464713 11 C 3.157423 2.831337 3.694407 3.555133 3.975426 12 C 3.012418 2.300832 3.935641 3.853333 3.701140 13 C 3.202111 2.845700 4.822208 4.375053 3.451024 14 C 2.845752 3.201956 4.822230 3.946755 2.777599 15 C 2.301158 3.012567 3.935978 2.932069 2.518257 16 H 3.427746 3.898069 3.830959 3.222847 4.079411 17 H 3.897939 3.427562 3.830618 4.010484 4.831840 18 H 3.751115 2.702747 4.311674 4.539781 4.484819 19 H 3.333822 2.805621 5.004754 4.643796 3.433279 20 H 2.805354 3.333350 5.004472 4.024902 2.339914 21 H 2.703137 3.751331 4.312173 3.069522 2.635773 22 H 3.894681 4.280381 5.825696 4.898690 3.756952 23 H 4.280478 3.894603 5.825540 5.404864 4.500439 6 7 8 9 10 6 H 0.000000 7 H 3.563455 0.000000 8 O 2.109930 2.074912 0.000000 9 H 4.046394 1.806979 2.062516 0.000000 10 C 3.975498 4.756851 3.555240 3.741512 0.000000 11 C 3.464688 4.756670 3.067470 3.741339 1.411428 12 C 2.518074 4.848198 2.931734 4.300583 2.401905 13 C 2.777614 5.638761 3.946680 5.375204 2.922519 14 C 3.450847 5.638777 4.374960 5.375244 2.518513 15 C 3.701273 4.848559 3.853539 4.300880 1.382770 16 H 4.831986 4.888668 4.010724 3.608475 1.087078 17 H 4.079369 4.888316 3.222604 3.608121 2.167294 18 H 2.635520 5.127661 3.069044 4.650261 3.385353 19 H 2.340200 5.653300 4.025104 5.719508 3.844653 20 H 3.432753 5.653001 4.643379 5.719261 3.387184 21 H 4.484988 5.128216 4.540076 4.650706 2.134904 22 H 4.500261 6.680548 5.404896 6.290419 3.005251 23 H 3.757052 6.680437 4.898522 6.290188 3.499579 11 12 13 14 15 11 C 0.000000 12 C 1.382780 0.000000 13 C 2.518470 1.514634 0.000000 14 C 2.922588 2.559462 1.557656 0.000000 15 C 2.401921 2.732778 2.559459 1.514630 0.000000 16 H 2.167293 3.377779 4.009065 3.491902 2.145432 17 H 1.087077 2.145453 3.491867 4.009136 3.377785 18 H 2.134906 1.088927 2.218837 3.541353 3.814566 19 H 3.387244 2.155774 1.098320 2.203790 3.324508 20 H 3.844542 3.324295 2.203799 1.098322 2.155756 21 H 3.385365 3.814560 3.541363 2.218831 1.088926 22 H 3.499962 3.280850 2.181352 1.098725 2.129107 23 H 3.004961 2.129081 1.098724 2.181351 3.280597 16 17 18 19 20 16 H 0.000000 17 H 2.490685 0.000000 18 H 4.268867 2.458074 0.000000 19 H 4.923015 4.289364 2.505026 0.000000 20 H 4.289314 4.922879 4.211372 2.343522 0.000000 21 H 2.458053 4.268863 4.890676 4.211620 2.505080 22 H 3.866935 4.542278 4.223480 2.897128 1.746796 23 H 4.541844 3.866663 2.585994 1.746810 2.897357 21 22 23 21 H 0.000000 22 H 2.585915 0.000000 23 H 4.223242 2.279770 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 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534226 0.9991022 0.9274708 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428186894353 1.307127467225 -1.681892186110 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 1.428186894353 1.307127467225 -1.681892186110 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 1.428186894353 1.307127467225 -1.681892186110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428186894353 1.307127467225 -1.681892186110 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428105394794 -1.307125334180 -1.681746677198 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428105394794 -1.307125334180 -1.681746677198 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428105394794 -1.307125334180 -1.681746677198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428105394794 -1.307125334180 -1.681746677198 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.889411048404 -0.000003977321 0.392326019403 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 4.889411048404 -0.000003977321 0.392326019403 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 4.889411048404 -0.000003977321 0.392326019403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.889411048404 -0.000003977321 0.392326019403 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.396089186553 2.162054505884 -0.157283818812 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 O4 Shell 14 SP 3 bf 47 - 50 3.396089186553 2.162054505884 -0.157283818812 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 O4 Shell 15 SP 1 bf 51 - 54 3.396089186553 2.162054505884 -0.157283818812 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.396089186553 2.162054505884 -0.157283818812 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.851384011263 2.543934377185 -3.202983773075 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 0.851384011263 2.543934377185 -3.202983773075 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.851457240888 -2.543992608895 -3.202859051151 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 0.851457240888 -2.543992608895 -3.202859051151 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 6.603974686571 -0.000111849991 -0.798001133345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 6.603974686571 -0.000111849991 -0.798001133345 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 3.396098236019 -2.161863763569 -0.157130750995 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 O8 Shell 24 SP 3 bf 68 - 71 3.396098236019 -2.161863763569 -0.157130750995 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 O8 Shell 25 SP 1 bf 72 - 75 3.396098236019 -2.161863763569 -0.157130750995 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 3.396098236019 -2.161863763569 -0.157130750995 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.395895446555 0.000150933465 2.395851460011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.395895446555 0.000150933465 2.395851460011 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537447250928 1.333759651390 2.771700980307 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 C10 Shell 30 SP 3 bf 85 - 88 -1.537447250928 1.333759651390 2.771700980307 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 C10 Shell 31 SP 1 bf 89 - 92 -1.537447250928 1.333759651390 2.771700980307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537447250928 1.333759651390 2.771700980307 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537109236175 -1.333452724928 2.771806804970 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 -1.537109236175 -1.333452724928 2.771806804970 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 -1.537109236175 -1.333452724928 2.771806804970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537109236175 -1.333452724928 2.771806804970 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.083652164143 -2.582070319516 0.542366494902 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 C12 Shell 38 SP 3 bf 115 - 118 -2.083652164143 -2.582070319516 0.542366494902 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 C12 Shell 39 SP 1 bf 119 - 122 -2.083652164143 -2.582070319516 0.542366494902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.083652164143 -2.582070319516 0.542366494902 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935850123281 -1.472024231085 -1.336355762712 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 C13 Shell 42 SP 3 bf 130 - 133 -3.935850123281 -1.472024231085 -1.336355762712 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 C13 Shell 43 SP 1 bf 134 - 137 -3.935850123281 -1.472024231085 -1.336355762712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935850123281 -1.472024231085 -1.336355762712 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935898984426 1.471519018166 -1.336752605200 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 46 SP 3 bf 145 - 148 -3.935898984426 1.471519018166 -1.336752605200 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 47 SP 1 bf 149 - 152 -3.935898984426 1.471519018166 -1.336752605200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935898984426 1.471519018166 -1.336752605200 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084309312101 2.582131682520 0.542222875716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.084309312101 2.582131682520 0.542222875716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.084309312101 2.582131682520 0.542222875716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084309312101 2.582131682520 0.542222875716 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.699786364123 2.353676893324 4.345916548320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.699786364123 2.353676893324 4.345916548320 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.699121615027 -2.353035640024 4.346063946958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.699121615027 -2.353035640024 4.346063946958 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821125928806 -4.620965788389 0.450627850055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821125928806 -4.620965788389 0.450627850055 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.558475662566 -2.214800019714 -3.237321986636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.558475662566 -2.214800019714 -3.237321986636 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.557934792062 2.213814746628 -3.237792528443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.557934792062 2.213814746628 -3.237792528443 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.822194660613 4.621072456387 0.450333052778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.822194660613 4.621072456387 0.450333052778 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835217304172 2.153852056934 -0.848908465639 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 -5.835217304172 2.153852056934 -0.848908465639 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834972037483 -2.154288889057 -0.847665025843 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 -5.834972037483 -2.154288889057 -0.847665025843 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 649.1514607499 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 5.33D-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 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-09 5.61D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-12 1.53D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 382 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 -19.16815 -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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -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 -- 0.11964 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50574 0.53040 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05345 1.07610 1.12046 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25152 1.29000 Alpha virt. eigenvalues -- 1.31435 1.32933 1.39992 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53315 1.56384 1.58414 Alpha virt. eigenvalues -- 1.62902 1.64402 1.67989 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89865 1.94419 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02326 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09885 2.11357 2.18126 2.18376 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27819 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51090 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88867 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60328 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00000 -0.00012 0.69996 0.70444 2 2S 0.00024 0.00017 -0.00037 0.03449 0.03572 3 2PX 0.00025 0.00005 0.00006 0.00042 0.00032 4 2PY 0.00013 0.00008 0.00013 0.00028 -0.00006 5 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 6 3S -0.00201 -0.00059 0.00100 -0.00721 -0.01893 7 3PX -0.00113 0.00006 0.00084 0.00005 0.00002 8 3PY -0.00062 -0.00028 -0.00051 -0.00057 0.00447 9 3PZ -0.00104 0.00003 0.00071 -0.00059 -0.00249 10 4XX 0.00010 0.00002 0.00012 -0.00636 -0.00613 11 4YY 0.00013 -0.00007 -0.00003 -0.00641 -0.00592 12 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00609 13 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00004 14 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 15 4YZ 0.00005 0.00005 0.00001 -0.00008 -0.00001 16 2 C 1S -0.00001 0.00000 -0.00012 0.70410 -0.70030 17 2S -0.00005 0.00029 -0.00037 0.03470 -0.03552 18 2PX -0.00014 0.00021 0.00006 0.00042 -0.00032 19 2PY 0.00003 -0.00015 -0.00013 -0.00028 -0.00007 20 2PZ -0.00011 0.00020 0.00003 0.00052 -0.00061 21 3S 0.00100 -0.00183 0.00100 -0.00733 0.01889 22 3PX 0.00084 -0.00075 0.00084 0.00005 -0.00001 23 3PY -0.00024 0.00063 0.00051 0.00054 0.00447 24 3PZ 0.00076 -0.00071 0.00071 -0.00061 0.00249 25 4XX -0.00006 0.00008 0.00012 -0.00640 0.00609 26 4YY -0.00014 0.00004 -0.00003 -0.00644 0.00588 27 4ZZ -0.00006 0.00002 -0.00006 -0.00636 0.00605 28 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00004 29 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 30 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 32 2S 0.00014 0.00034 0.04865 -0.00053 0.00000 33 2PX -0.00010 -0.00025 -0.00093 -0.00014 0.00000 34 2PY 0.00040 -0.00017 0.00000 0.00000 -0.00006 35 2PZ -0.00003 -0.00007 -0.00040 -0.00001 0.00000 36 3S -0.00106 -0.00256 -0.01346 0.00269 0.00001 37 3PX 0.00031 0.00075 0.00021 -0.00125 0.00000 38 3PY -0.00109 0.00045 0.00000 0.00000 -0.00003 39 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 40 4XX 0.00006 0.00014 -0.00874 0.00017 0.00000 41 4YY 0.00014 0.00035 -0.00875 0.00004 0.00000 42 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 43 4XY -0.00018 0.00007 0.00000 0.00000 -0.00004 44 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 45 4YZ -0.00005 0.00002 0.00000 0.00000 -0.00006 46 4 O 1S 0.91664 0.38110 -0.00006 -0.00003 -0.00013 47 2S 0.02375 0.00996 0.00005 0.00011 -0.00031 48 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 49 2PY -0.00082 -0.00031 0.00000 -0.00004 0.00003 50 2PZ -0.00029 -0.00012 -0.00005 0.00003 0.00003 51 3S 0.01225 0.00481 0.00094 -0.00009 0.00324 52 3PX -0.00030 -0.00006 0.00058 -0.00043 -0.00052 53 3PY -0.00032 -0.00023 0.00045 0.00072 -0.00023 54 3PZ -0.00022 0.00000 0.00039 0.00015 -0.00001 55 4XX -0.00759 -0.00315 -0.00014 -0.00015 -0.00034 56 4YY -0.00764 -0.00321 -0.00049 -0.00001 -0.00036 57 4ZZ -0.00759 -0.00310 0.00005 -0.00005 -0.00033 58 4XY 0.00003 0.00001 0.00025 -0.00004 -0.00016 59 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 60 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 61 5 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 62 2S -0.00003 0.00009 0.00031 0.00162 0.00089 63 6 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 64 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 65 7 H 1S 0.00005 0.00012 -0.00010 -0.00021 0.00000 66 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 67 8 O 1S -0.38109 0.91665 -0.00006 -0.00003 0.00013 68 2S -0.00981 0.02381 0.00005 0.00011 0.00031 69 2PX 0.00006 -0.00011 -0.00010 0.00010 -0.00007 70 2PY -0.00036 0.00080 0.00000 0.00004 0.00003 71 2PZ 0.00012 -0.00029 -0.00005 0.00003 -0.00003 72 3S -0.00529 0.01205 0.00094 -0.00007 -0.00324 73 3PX 0.00017 -0.00026 0.00058 -0.00043 0.00052 74 3PY -0.00007 0.00039 -0.00045 -0.00072 -0.00023 75 3PZ 0.00016 -0.00015 0.00039 0.00015 0.00001 76 4XX 0.00316 -0.00759 -0.00014 -0.00015 0.00034 77 4YY 0.00315 -0.00767 -0.00049 -0.00001 0.00036 78 4ZZ 0.00319 -0.00755 0.00005 -0.00005 0.00033 79 4XY 0.00002 -0.00003 -0.00025 0.00004 -0.00016 80 4XZ 0.00000 -0.00003 -0.00017 -0.00031 0.00037 81 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 82 9 H 1S 0.00006 0.00016 -0.00017 -0.00001 0.00000 83 2S 0.00005 0.00013 0.00248 0.00023 0.00000 84 10 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 85 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 86 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 87 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 88 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 89 3S -0.00093 0.00028 0.00056 0.00021 0.00042 90 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 91 3PY 0.00028 -0.00008 0.00012 -0.00018 -0.00110 92 3PZ 0.00033 -0.00004 -0.00013 -0.00011 0.00054 93 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 94 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 95 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 96 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 97 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 98 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 99 11 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 100 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 101 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 102 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 103 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 104 3S 0.00086 -0.00046 0.00056 0.00021 -0.00042 105 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 106 3PY 0.00025 -0.00014 -0.00012 0.00018 -0.00110 107 3PZ -0.00026 0.00021 -0.00013 -0.00010 -0.00054 108 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 109 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 110 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 111 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 112 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 113 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 114 12 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 115 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 116 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 117 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 118 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 119 3S -0.00060 0.00085 -0.00054 0.00144 -0.00417 120 3PX -0.00002 -0.00015 -0.00018 0.00078 -0.00116 121 3PY -0.00026 0.00033 -0.00038 0.00028 -0.00133 122 3PZ 0.00003 -0.00032 -0.00029 -0.00005 -0.00027 123 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY 0.00000 -0.00001 -0.00002 0.00008 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-0.005104 0.108713 0.001062 -0.000064 0.001566 -0.025392 13 C -0.008679 -0.016343 0.000003 0.000172 0.000178 -0.002064 14 C -0.016321 -0.008675 0.000003 0.000366 -0.002067 0.000177 15 C 0.108683 -0.005099 0.001061 -0.020443 -0.025378 0.001566 16 H 0.000047 0.000247 0.000109 0.000454 -0.000105 0.000012 17 H 0.000247 0.000046 0.000109 -0.000013 0.000012 -0.000105 18 H 0.000945 -0.008929 -0.000074 -0.000014 -0.000045 0.000006 19 H 0.000464 -0.005286 -0.000011 -0.000004 -0.000510 0.007909 20 H -0.005291 0.000464 -0.000011 0.000142 0.007913 -0.000511 21 H -0.008922 0.000944 -0.000074 0.000694 0.000008 -0.000045 22 H 0.002106 0.000388 0.000000 -0.000024 -0.000275 0.000014 23 H 0.000388 0.002107 0.000000 -0.000001 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.005052 -0.040898 0.005085 -0.014268 -0.027149 -0.005104 2 C 0.005053 0.232652 0.005085 -0.027136 -0.014292 0.108713 3 C 0.344928 0.265686 0.370046 0.002093 0.002094 0.001062 4 O -0.050457 -0.046010 -0.034084 0.001624 0.002497 -0.000064 5 H 0.000721 0.002095 -0.000316 -0.000242 0.001156 0.001566 6 H 0.000721 -0.034866 -0.000316 0.001155 -0.000241 -0.025392 7 H 0.685935 -0.050472 -0.067652 0.000173 0.000173 -0.000105 8 O -0.050472 8.198856 -0.034089 0.002493 0.001624 -0.020458 9 H -0.067652 -0.034089 0.603098 -0.000027 -0.000027 0.000223 10 C 0.000173 0.002493 -0.000027 4.863704 0.513852 -0.040452 11 C 0.000173 0.001624 -0.000027 0.513852 4.863793 0.567528 12 C -0.000105 -0.020458 0.000223 -0.040452 0.567528 4.996783 13 C 0.000003 0.000368 -0.000003 -0.030114 -0.024795 0.371227 14 C 0.000003 0.000172 -0.000003 -0.024796 -0.030120 -0.035088 15 C -0.000104 -0.000063 0.000223 0.567568 -0.040453 -0.023076 16 H 0.000002 -0.000013 0.000088 0.366954 -0.050073 0.005863 17 H 0.000002 0.000455 0.000088 -0.050070 0.366956 -0.049076 18 H 0.000000 0.000695 0.000003 0.007059 -0.038391 0.361727 19 H 0.000001 0.000142 -0.000001 0.000899 0.003490 -0.037706 20 H 0.000001 -0.000004 -0.000001 0.003488 0.000899 0.001628 21 H 0.000000 -0.000014 0.000003 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000001 0.000000 -0.005803 0.001826 0.002207 23 H 0.000000 -0.000024 0.000000 0.001828 -0.005808 -0.034289 13 14 15 16 17 18 1 C -0.008679 -0.016321 0.108683 0.000047 0.000247 0.000945 2 C -0.016343 -0.008675 -0.005099 0.000247 0.000046 -0.008929 3 C 0.000003 0.000003 0.001061 0.000109 0.000109 -0.000074 4 O 0.000172 0.000366 -0.020443 0.000454 -0.000013 -0.000014 5 H 0.000178 -0.002067 -0.025378 -0.000105 0.000012 -0.000045 6 H -0.002064 0.000177 0.001566 0.000012 -0.000105 0.000006 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000368 0.000172 -0.000063 -0.000013 0.000455 0.000695 9 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 10 C -0.030114 -0.024796 0.567568 0.366954 -0.050070 0.007059 11 C -0.024795 -0.030120 -0.040453 -0.050073 0.366956 -0.038391 12 C 0.371227 -0.035088 -0.023076 0.005863 -0.049076 0.361727 13 C 5.075086 0.329153 -0.035095 -0.000116 0.005622 -0.053189 14 C 0.329153 5.075069 0.371249 0.005622 -0.000116 0.005215 15 C -0.035095 0.371249 4.996715 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612040 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612035 -0.007911 18 H -0.053189 0.005215 0.000197 -0.000146 -0.007911 0.610157 19 H 0.356915 -0.028746 0.001630 0.000016 -0.000185 -0.001212 20 H -0.028744 0.356910 -0.037712 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053192 0.361729 -0.007911 -0.000146 -0.000003 22 H -0.035154 0.368638 -0.034289 -0.000064 -0.000002 -0.000109 23 H 0.368639 -0.035153 0.002204 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C 0.000464 -0.005291 -0.008922 0.002106 0.000388 2 C -0.005286 0.000464 0.000944 0.000388 0.002107 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 5 H -0.000510 0.007913 0.000008 -0.000275 0.000014 6 H 0.007909 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 H -0.000001 -0.000001 0.000003 0.000000 0.000000 10 C 0.000899 0.003488 -0.038391 -0.005803 0.001828 11 C 0.003490 0.000899 0.007059 0.001826 -0.005808 12 C -0.037706 0.001628 0.000197 0.002207 -0.034289 13 C 0.356915 -0.028744 0.005215 -0.035154 0.368639 14 C -0.028746 0.356910 -0.053192 0.368638 -0.035153 15 C 0.001630 -0.037712 0.361729 -0.034289 0.002204 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001212 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625240 -0.011487 -0.000165 0.004710 -0.043447 20 H -0.011487 0.625257 -0.001210 -0.043453 0.004712 21 H -0.000165 -0.001210 0.610157 -0.000543 -0.000109 22 H 0.004710 -0.043453 -0.000543 0.601483 -0.010679 23 H -0.043447 0.004712 -0.000109 -0.010679 0.601471 Mulliken charges: 1 1 C 0.078427 2 C 0.078399 3 C 0.207930 4 O -0.478349 5 H 0.160068 6 H 0.160069 7 H 0.126023 8 O -0.478328 9 H 0.152574 10 C -0.101592 11 C -0.101600 12 C -0.147916 13 C -0.278284 14 C -0.278298 15 C -0.147900 16 H 0.123296 17 H 0.123296 18 H 0.124726 19 H 0.127345 20 H 0.127344 21 H 0.124719 22 H 0.149021 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238495 2 C 0.238469 3 C 0.486528 4 O -0.478349 8 O -0.478328 10 C 0.021704 11 C 0.021696 12 C -0.023190 13 C -0.001911 14 C -0.001933 15 C -0.023181 APT charges: 1 1 C -0.367714 2 C -0.367739 3 C -0.634899 4 O -0.293030 5 H 0.472001 6 H 0.472003 7 H 0.553609 8 O -0.293014 9 H 0.467108 10 C -0.457306 11 C -0.457303 12 C -0.547886 13 C -0.928983 14 C -0.928945 15 C -0.547893 16 H 0.484418 17 H 0.484394 18 H 0.474781 19 H 0.388720 20 H 0.388637 21 H 0.474817 22 H 0.582134 23 H 0.582090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104287 2 C 0.104263 3 C 0.385818 4 O -0.293030 8 O -0.293014 10 C 0.027113 11 C 0.027091 12 C -0.073105 13 C 0.041827 14 C 0.041826 15 C -0.073076 Electronic spatial extent (au): = 1485.1197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3033 ZZ= -62.1439 XY= -0.0006 XZ= 2.8248 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= -0.0006 XZ= 2.8248 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7664 YYY= 0.0000 ZZZ= -0.9069 XYY= -4.0794 XXY= -0.0006 XXZ= 0.4507 XZZ= 11.0212 YZZ= 0.0009 YYZ= -2.8061 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8469 YYYY= -453.5200 ZZZZ= -374.8205 XXXY= -0.0006 XXXZ= 18.8511 YYYX= -0.0043 YYYZ= 0.0012 ZZZX= 10.3969 ZZZY= 0.0020 XXYY= -281.2105 XXZZ= -255.2179 YYZZ= -134.5003 XXYZ= -0.0001 YYXZ= 1.1872 ZZXY= -0.0003 N-N= 6.491514607499D+02 E-N=-2.463410676188D+03 KE= 4.958693060211D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026233 2 O -19.168146 29.026385 3 O -10.286022 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185783 15.881675 7 O -10.185613 15.887769 8 O -10.184998 15.891273 9 O -10.184982 15.885145 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102112 2.290476 13 O -1.006409 2.783779 14 O -0.830583 1.393776 15 O -0.761102 1.732918 16 O -0.735993 1.473514 17 O -0.729958 1.511904 18 O -0.641463 1.871426 19 O -0.607853 1.697170 20 O -0.606735 1.504731 21 O -0.585295 1.405907 22 O -0.528810 1.344180 23 O -0.500667 1.235600 24 O -0.494692 0.988567 25 O -0.470842 1.372457 26 O -0.453096 1.129766 27 O -0.451441 1.558020 28 O -0.439881 1.455842 29 O -0.408474 1.373790 30 O -0.397515 1.222881 31 O -0.388485 1.335266 32 O -0.379535 1.737906 33 O -0.362680 1.576923 34 O -0.351209 2.030953 35 O -0.345829 1.372198 36 O -0.328512 2.080193 37 O -0.322521 1.474367 38 O -0.317247 1.376119 39 O -0.274648 1.485711 40 O -0.196483 1.364496 41 O -0.190511 1.731276 42 V -0.004618 1.485954 43 V 0.015434 1.609500 44 V 0.081002 0.915246 45 V 0.109311 1.687750 46 V 0.112678 1.183735 47 V 0.119643 0.934065 48 V 0.130581 1.027801 49 V 0.133838 1.168579 50 V 0.145660 1.769740 51 V 0.154506 1.476166 52 V 0.169648 1.340436 53 V 0.171655 1.165752 54 V 0.175190 1.480899 55 V 0.180016 1.674172 56 V 0.197235 1.279991 57 V 0.202998 1.210200 58 V 0.212499 2.247412 59 V 0.242898 1.377311 60 V 0.243188 1.426389 61 V 0.247895 1.298374 62 V 0.305768 1.659858 63 V 0.317428 1.461586 64 V 0.328676 1.784263 65 V 0.375841 2.420629 66 V 0.435525 1.974868 67 V 0.470781 1.836055 68 V 0.482678 1.849530 69 V 0.487312 1.723818 70 V 0.505736 1.943476 71 V 0.530405 2.089722 72 V 0.534091 2.108203 73 V 0.546820 2.682750 74 V 0.570171 2.010662 75 V 0.573648 2.105060 76 V 0.582505 1.893093 77 V 0.582923 2.333044 78 V 0.605966 2.037519 79 V 0.626445 1.941500 80 V 0.646686 2.544766 81 V 0.651716 2.585792 82 V 0.680289 2.396520 83 V 0.691774 2.207509 84 V 0.725477 2.419982 85 V 0.738149 2.502935 86 V 0.747132 2.102212 87 V 0.763064 2.595398 88 V 0.804859 2.689950 89 V 0.813046 2.493495 90 V 0.824736 2.636122 91 V 0.835679 2.550350 92 V 0.847810 2.543751 93 V 0.849116 2.717479 94 V 0.859103 2.467553 95 V 0.866605 2.758925 96 V 0.882289 2.477083 97 V 0.888056 2.763390 98 V 0.891082 2.716569 99 V 0.897250 2.421070 100 V 0.904014 2.640493 101 V 0.919505 2.645866 102 V 0.950545 2.581698 103 V 0.962277 2.723191 104 V 0.973368 2.502825 105 V 0.985605 2.701448 106 V 1.011371 2.627020 107 V 1.053451 2.444071 108 V 1.076103 2.863455 109 V 1.120456 2.670308 110 V 1.129667 2.448862 111 V 1.140324 2.491337 112 V 1.148102 2.912270 113 V 1.199621 2.731706 114 V 1.202985 2.410020 115 V 1.251517 2.443005 116 V 1.289997 2.614553 117 V 1.314351 3.088362 118 V 1.329328 2.513798 119 V 1.399920 2.550899 120 V 1.415029 2.593806 121 V 1.441409 2.613774 122 V 1.462993 2.614785 123 V 1.486732 2.665635 124 V 1.533148 2.751316 125 V 1.563843 2.815634 126 V 1.584143 2.784654 127 V 1.629020 2.826485 128 V 1.644017 2.794668 129 V 1.679886 2.875150 130 V 1.732406 2.883825 131 V 1.746842 2.873347 132 V 1.759807 3.108727 133 V 1.792153 3.008169 134 V 1.858002 3.081161 135 V 1.870905 3.167627 136 V 1.893795 3.375226 137 V 1.898646 3.266079 138 V 1.944186 3.272854 139 V 1.961281 3.454012 140 V 1.963131 3.439818 141 V 1.988863 3.731366 142 V 2.013150 3.677657 143 V 2.015461 3.676241 144 V 2.023256 3.500507 145 V 2.059239 3.569059 146 V 2.077817 3.498365 147 V 2.098849 3.469832 148 V 2.113575 3.535446 149 V 2.181263 3.674370 150 V 2.183760 3.631618 151 V 2.237838 3.551395 152 V 2.261897 3.625902 153 V 2.278192 3.580830 154 V 2.279626 3.533978 155 V 2.316291 3.724504 156 V 2.318613 3.591505 157 V 2.372403 3.754129 158 V 2.414595 3.847198 159 V 2.448595 3.809365 160 V 2.459892 3.794923 161 V 2.464071 3.874454 162 V 2.482339 3.840185 163 V 2.510898 4.035333 164 V 2.550430 3.953362 165 V 2.590789 4.382883 166 V 2.633658 4.414809 167 V 2.648751 4.252941 168 V 2.674130 4.230556 169 V 2.691905 4.389536 170 V 2.701502 4.314858 171 V 2.754745 4.306754 172 V 2.767614 4.287668 173 V 2.803463 4.638506 174 V 2.888668 4.501852 175 V 2.896729 4.660049 176 V 2.943396 4.756897 177 V 3.132763 4.935418 178 V 3.137586 4.878584 179 V 4.011911 10.923970 180 V 4.124314 10.774029 181 V 4.127742 10.127374 182 V 4.223135 10.317930 183 V 4.288352 10.231811 184 V 4.360773 10.435674 185 V 4.379929 10.329856 186 V 4.448629 10.394566 187 V 4.509006 10.502695 188 V 4.603275 10.567532 189 V 4.870964 11.529701 Total kinetic energy from orbitals= 4.958693060211D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.474 -0.003 176.000 -16.889 -0.006 166.128 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 -0.000002458 0.000010828 0.000001792 2 6 -0.000004849 0.000002268 -0.000001526 3 6 -0.000000478 0.000030623 0.000000761 4 8 0.000011458 -0.000027334 -0.000000001 5 1 0.000000261 0.000000770 0.000000795 6 1 0.000001500 0.000000068 0.000000517 7 1 0.000000535 0.000007069 0.000001816 8 8 -0.000004930 -0.000020741 0.000006271 9 1 -0.000000160 -0.000002357 0.000001004 10 6 -0.000002821 -0.000000925 0.000001897 11 6 -0.000001548 0.000001260 0.000002864 12 6 0.000001067 -0.000000215 -0.000002721 13 6 0.000000578 -0.000001331 -0.000000844 14 6 -0.000000516 0.000002437 -0.000000544 15 6 0.000002654 -0.000001838 -0.000006187 16 1 -0.000001736 0.000000213 0.000000631 17 1 -0.000002315 -0.000000176 0.000000372 18 1 0.000000251 -0.000000372 -0.000001197 19 1 0.000001162 -0.000000284 -0.000000702 20 1 0.000000477 0.000000325 -0.000001127 21 1 0.000001416 0.000000240 -0.000001477 22 1 0.000000414 -0.000000970 -0.000000656 23 1 0.000000037 0.000000444 -0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030623 RMS 0.000006193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021506 RMS 0.000002702 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01910 0.02001 0.02555 Eigenvalues --- 0.02822 0.03233 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03982 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07201 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 0.28154 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32657 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40532 Eigenvalues --- 0.42060 0.42958 0.43981 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D29 1 -0.54420 -0.54411 0.15998 -0.15998 -0.14213 D11 D59 D53 D67 D86 1 0.14211 -0.12529 0.12526 0.11900 -0.11899 RFO step: Lambda0=4.815963513D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61425 R2 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R3 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R4 4.34856 0.00000 0.00000 -0.00024 -0.00024 4.34832 R5 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R6 2.63211 0.00001 0.00000 0.00001 0.00001 2.63212 R7 4.34794 0.00000 0.00000 0.00038 0.00038 4.34833 R8 2.68451 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R9 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R10 2.68431 0.00002 0.00000 0.00009 0.00009 2.68440 R11 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R12 4.42180 0.00000 0.00000 0.00019 0.00019 4.42199 R13 4.42234 0.00000 0.00000 -0.00035 -0.00035 4.42199 R14 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A2 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A3 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A4 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A5 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A6 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A7 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A8 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A9 1.86846 0.00000 0.00000 -0.00007 -0.00007 1.86838 A10 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A11 1.54616 0.00000 0.00000 -0.00011 -0.00011 1.54605 A12 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A13 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A14 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A15 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A16 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A17 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A18 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91220 A19 1.84720 0.00001 0.00000 0.00002 0.00002 1.84721 A20 1.81536 0.00000 0.00000 0.00005 0.00005 1.81541 A21 1.81536 0.00000 0.00000 0.00005 0.00005 1.81541 A22 1.84729 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A23 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A24 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A26 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A27 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A28 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A29 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A30 1.64404 0.00000 0.00000 -0.00011 -0.00011 1.64394 A31 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A32 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A33 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A34 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A37 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A38 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A39 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A40 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A45 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A46 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A47 1.69840 0.00000 0.00000 0.00009 0.00009 1.69849 A48 1.64386 0.00000 0.00000 0.00007 0.00007 1.64394 A49 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A50 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A53 1.77298 0.00000 0.00000 0.00013 0.00013 1.77312 A54 1.77326 0.00000 0.00000 -0.00014 -0.00014 1.77312 D1 -2.59228 0.00000 0.00000 -0.00011 -0.00011 -2.59240 D2 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D3 1.91786 0.00000 0.00000 0.00008 0.00008 1.91794 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D6 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D7 1.77296 0.00000 0.00000 -0.00011 -0.00011 1.77285 D8 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 0.18705 0.00000 0.00000 0.00012 0.00012 0.18717 D11 -2.47191 0.00000 0.00000 0.00017 0.00017 -2.47174 D12 2.16048 0.00000 0.00000 0.00017 0.00017 2.16065 D13 1.28027 0.00000 0.00000 0.00014 0.00014 1.28041 D14 -2.44539 0.00000 0.00000 0.00006 0.00006 -2.44533 D15 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D16 0.99658 0.00000 0.00000 -0.00007 -0.00007 0.99651 D17 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D18 3.11072 0.00000 0.00000 -0.00006 -0.00006 3.11066 D19 -1.00140 0.00000 0.00000 -0.00005 -0.00005 -1.00145 D20 -3.12499 0.00000 0.00000 -0.00003 -0.00003 -3.12502 D21 1.11274 0.00000 0.00000 -0.00004 -0.00004 1.11270 D22 -3.03981 0.00000 0.00000 -0.00005 -0.00005 -3.03987 D23 1.11978 0.00000 0.00000 -0.00003 -0.00003 1.11975 D24 -0.92568 0.00000 0.00000 -0.00004 -0.00004 -0.92572 D25 -1.28067 0.00000 0.00000 0.00027 0.00027 -1.28041 D26 2.44525 0.00000 0.00000 0.00008 0.00008 2.44533 D27 0.64748 0.00000 0.00000 0.00009 0.00009 0.64757 D28 -0.18697 0.00000 0.00000 -0.00020 -0.00020 -0.18717 D29 2.47177 0.00000 0.00000 -0.00003 -0.00003 2.47174 D30 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D31 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D32 1.12710 0.00000 0.00000 -0.00004 -0.00004 1.12706 D33 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D34 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03987 D35 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D36 0.92578 0.00000 0.00000 -0.00005 -0.00005 0.92572 D37 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D38 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D39 -1.11265 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D40 1.78349 0.00000 0.00000 -0.00024 -0.00024 1.78325 D41 -0.30120 0.00000 0.00000 -0.00024 -0.00024 -0.30144 D42 -2.37583 0.00000 0.00000 -0.00021 -0.00021 -2.37604 D43 0.30117 0.00000 0.00000 0.00027 0.00027 0.30144 D44 -1.78353 0.00000 0.00000 0.00029 0.00029 -1.78325 D45 2.37574 0.00000 0.00000 0.00030 0.00030 2.37604 D46 0.34162 0.00000 0.00000 -0.00013 -0.00013 0.34149 D47 -0.34128 0.00000 0.00000 -0.00021 -0.00021 -0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D50 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D51 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D52 -1.15231 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D53 0.58087 0.00000 0.00000 0.00009 0.00009 0.58096 D54 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D55 1.73976 0.00000 0.00000 -0.00007 -0.00007 1.73970 D56 -2.81025 0.00000 0.00000 0.00006 0.00006 -2.81018 D57 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D58 1.15241 0.00000 0.00000 -0.00006 -0.00006 1.15234 D59 -0.58104 0.00000 0.00000 0.00008 0.00008 -0.58096 D60 2.98730 0.00000 0.00000 -0.00006 -0.00006 2.98724 D61 -1.73960 0.00000 0.00000 -0.00009 -0.00009 -1.73970 D62 2.81013 0.00000 0.00000 0.00005 0.00005 2.81018 D63 0.09529 0.00000 0.00000 -0.00009 -0.00009 0.09520 D64 -1.21329 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D65 0.96165 0.00000 0.00000 -0.00012 -0.00012 0.96153 D66 2.96133 0.00000 0.00000 -0.00013 -0.00013 2.96120 D67 0.55072 0.00000 0.00000 -0.00024 -0.00024 0.55048 D68 2.72566 0.00000 0.00000 -0.00023 -0.00023 2.72543 D69 -1.55785 0.00000 0.00000 -0.00024 -0.00024 -1.55809 D70 -3.00524 0.00000 0.00000 -0.00010 -0.00010 -3.00534 D71 -0.83030 0.00000 0.00000 -0.00009 -0.00009 -0.83039 D72 1.16938 0.00000 0.00000 -0.00010 -0.00010 1.16928 D73 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D74 2.16699 0.00000 0.00000 0.00032 0.00032 2.16732 D75 -2.09766 0.00000 0.00000 0.00034 0.00034 -2.09732 D76 -2.16762 0.00000 0.00000 0.00030 0.00030 -2.16732 D77 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D78 2.01821 0.00000 0.00000 0.00034 0.00034 2.01855 D79 2.09701 0.00000 0.00000 0.00031 0.00031 2.09732 D80 -2.01889 0.00000 0.00000 0.00034 0.00034 -2.01855 D81 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D82 -0.61985 0.00000 0.00000 0.00005 0.00005 -0.61980 D83 1.57365 0.00000 0.00000 0.00005 0.00005 1.57371 D84 -2.64960 0.00000 0.00000 0.00004 0.00004 -2.64956 D85 1.21353 0.00000 0.00000 -0.00011 -0.00011 1.21342 D86 -0.55022 0.00000 0.00000 -0.00025 -0.00025 -0.55048 D87 3.00550 0.00000 0.00000 -0.00016 -0.00016 3.00534 D88 -0.96140 0.00000 0.00000 -0.00013 -0.00013 -0.96153 D89 -2.72516 0.00000 0.00000 -0.00026 -0.00026 -2.72542 D90 0.83057 0.00000 0.00000 -0.00018 -0.00018 0.83039 D91 -2.96106 0.00000 0.00000 -0.00014 -0.00014 -2.96120 D92 1.55837 0.00000 0.00000 -0.00028 -0.00028 1.55809 D93 -1.16909 0.00000 0.00000 -0.00019 -0.00019 -1.16928 D94 -1.57375 0.00000 0.00000 0.00004 0.00004 -1.57371 D95 0.61974 0.00000 0.00000 0.00005 0.00005 0.61980 D96 2.64952 0.00000 0.00000 0.00004 0.00004 2.64956 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.728445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R12 R(5,20) 2.3399 -DE/DX = 0.0 ! ! R13 R(6,19) 2.3402 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.9534 -DE/DX = 0.0 ! ! A2 A(2,1,5) 127.2473 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0465 -DE/DX = 0.0 ! ! A4 A(4,1,5) 116.4613 -DE/DX = 0.0 ! ! A5 A(4,1,15) 102.2641 -DE/DX = 0.0 ! ! A6 A(5,1,15) 88.5822 -DE/DX = 0.0 ! ! A7 A(1,2,6) 127.2445 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.95 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0546 -DE/DX = 0.0 ! ! A10 A(6,2,8) 116.4608 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5886 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2614 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.8912 -DE/DX = 0.0 ! ! A14 A(4,3,8) 107.2932 -DE/DX = 0.0 ! ! A15 A(4,3,9) 109.5582 -DE/DX = 0.0 ! ! A16 A(7,3,8) 109.8894 -DE/DX = 0.0 ! ! A17 A(7,3,9) 110.5832 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.5637 -DE/DX = 0.0 ! ! A19 A(1,4,3) 105.8366 -DE/DX = 0.0 ! ! A20 A(1,5,20) 104.0125 -DE/DX = 0.0 ! ! A21 A(2,6,19) 104.0125 -DE/DX = 0.0 ! ! A22 A(2,8,3) 105.8417 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.5421 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7623 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1302 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5401 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.7624 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1313 -DE/DX = 0.0 ! ! A29 A(2,12,11) 97.3185 -DE/DX = 0.0 ! ! A30 A(2,12,13) 94.1967 -DE/DX = 0.0 ! ! A31 A(2,12,18) 99.4794 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.667 -DE/DX = 0.0 ! ! A33 A(11,12,18) 118.9996 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9484 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8253 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1651 -DE/DX = 0.0 ! ! A37 A(12,13,23) 108.0573 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.9623 -DE/DX = 0.0 ! ! A39 A(14,13,23) 109.1847 -DE/DX = 0.0 ! ! A40 A(19,13,23) 105.3243 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9628 -DE/DX = 0.0 ! ! A43 A(13,14,22) 109.1847 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1638 -DE/DX = 0.0 ! ! A45 A(15,14,22) 108.0595 -DE/DX = 0.0 ! ! A46 A(20,14,22) 105.3229 -DE/DX = 0.0 ! ! A47 A(1,15,10) 97.3114 -DE/DX = 0.0 ! ! A48 A(1,15,14) 94.1863 -DE/DX = 0.0 ! ! A49 A(1,15,21) 99.4851 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.6715 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0003 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9482 -DE/DX = 0.0 ! ! A53 A(6,19,13) 101.5845 -DE/DX = 0.0 ! ! A54 A(5,20,14) 101.6002 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -148.5269 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0036 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 109.8855 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0096 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 148.5329 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -101.5779 -DE/DX = 0.0 ! ! D7 D(15,1,2,6) 101.5831 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8935 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.0044 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 10.7172 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -141.6298 -DE/DX = 0.0 ! ! D12 D(15,1,4,3) 123.7864 -DE/DX = 0.0 ! ! D13 D(2,1,5,20) 73.3542 -DE/DX = 0.0 ! ! D14 D(4,1,5,20) -140.1107 -DE/DX = 0.0 ! ! D15 D(15,1,5,20) -37.106 -DE/DX = 0.0 ! ! D16 D(2,1,15,10) 57.0998 -DE/DX = 0.0 ! ! D17 D(2,1,15,14) -64.5727 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 178.231 -DE/DX = 0.0 ! ! D19 D(4,1,15,10) -57.3761 -DE/DX = 0.0 ! ! D20 D(4,1,15,14) -179.0486 -DE/DX = 0.0 ! ! D21 D(4,1,15,21) 63.7552 -DE/DX = 0.0 ! ! D22 D(5,1,15,10) -174.1685 -DE/DX = 0.0 ! ! D23 D(5,1,15,14) 64.1589 -DE/DX = 0.0 ! ! D24 D(5,1,15,21) -53.0373 -DE/DX = 0.0 ! ! D25 D(1,2,6,19) -73.3773 -DE/DX = 0.0 ! ! D26 D(8,2,6,19) 140.1025 -DE/DX = 0.0 ! ! D27 D(12,2,6,19) 37.0977 -DE/DX = 0.0 ! ! D28 D(1,2,8,3) -10.7126 -DE/DX = 0.0 ! ! D29 D(6,2,8,3) 141.6222 -DE/DX = 0.0 ! ! D30 D(12,2,8,3) -123.7884 -DE/DX = 0.0 ! ! D31 D(1,2,12,11) -57.0931 -DE/DX = 0.0 ! ! D32 D(1,2,12,13) 64.5781 -DE/DX = 0.0 ! ! D33 D(1,2,12,18) -178.2242 -DE/DX = 0.0 ! ! D34 D(6,2,12,11) 174.174 -DE/DX = 0.0 ! ! D35 D(6,2,12,13) -64.1548 -DE/DX = 0.0 ! ! D36 D(6,2,12,18) 53.043 -DE/DX = 0.0 ! ! D37 D(8,2,12,11) 57.3809 -DE/DX = 0.0 ! ! D38 D(8,2,12,13) 179.0521 -DE/DX = 0.0 ! ! D39 D(8,2,12,18) -63.7501 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 102.1863 -DE/DX = 0.0 ! ! D41 D(8,3,4,1) -17.2573 -DE/DX = 0.0 ! ! D42 D(9,3,4,1) -136.1249 -DE/DX = 0.0 ! ! D43 D(4,3,8,2) 17.2558 -DE/DX = 0.0 ! ! D44 D(7,3,8,2) -102.1889 -DE/DX = 0.0 ! ! D45 D(9,3,8,2) 136.1199 -DE/DX = 0.0 ! ! D46 D(1,5,20,14) 19.5735 -DE/DX = 0.0 ! ! D47 D(2,6,19,13) -19.5537 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0004 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.7547 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7568 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) -0.0025 -DE/DX = 0.0 ! ! D52 D(11,10,15,1) -66.0222 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2813 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1565 -DE/DX = 0.0 ! ! D55 D(16,10,15,1) 99.681 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0154 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4532 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) 66.0282 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.2911 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1598 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) -99.672 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.0088 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.4596 -DE/DX = 0.0 ! ! D64 D(2,12,13,14) -69.5162 -DE/DX = 0.0 ! ! D65 D(2,12,13,19) 55.0987 -DE/DX = 0.0 ! ! D66 D(2,12,13,23) 169.6717 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5537 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.1686 -DE/DX = 0.0 ! ! D69 D(11,12,13,23) -89.2583 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1874 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5725 -DE/DX = 0.0 ! ! D72 D(18,12,13,23) 67.0005 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0173 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1595 -DE/DX = 0.0 ! ! D75 D(12,13,14,22) -120.1868 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1953 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) -0.0185 -DE/DX = 0.0 ! ! D78 D(19,13,14,22) 115.6351 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 120.1496 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -115.6737 -DE/DX = 0.0 ! ! D81 D(23,13,14,22) -0.02 -DE/DX = 0.0 ! ! D82 D(12,13,19,6) -35.5147 -DE/DX = 0.0 ! ! D83 D(14,13,19,6) 90.1638 -DE/DX = 0.0 ! ! D84 D(23,13,19,6) -151.811 -DE/DX = 0.0 ! ! D85 D(13,14,15,1) 69.5304 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5256 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.2027 -DE/DX = 0.0 ! ! D88 D(20,14,15,1) -55.0842 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1402 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5881 -DE/DX = 0.0 ! ! D91 D(22,14,15,1) -169.6561 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 89.2879 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) -66.9838 -DE/DX = 0.0 ! ! D94 D(13,14,20,5) -90.1691 -DE/DX = 0.0 ! ! D95 D(15,14,20,5) 35.5088 -DE/DX = 0.0 ! ! D96 D(22,14,20,5) 151.8062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383403 0.000000 3 C 2.244550 2.244546 0.000000 4 O 1.392849 2.259541 1.420580 0.000000 5 H 1.081402 2.212279 3.161963 2.109927 0.000000 6 H 2.212257 1.081407 3.161908 3.257667 2.692415 7 H 2.863378 2.863378 1.104524 2.075023 3.563544 8 O 2.259498 1.392855 1.420476 2.288119 3.257658 9 H 3.089185 3.089196 1.093573 2.062539 4.046402 10 C 2.831478 3.157462 3.694584 3.067622 3.464713 11 C 3.157423 2.831337 3.694407 3.555133 3.975426 12 C 3.012418 2.300832 3.935641 3.853333 3.701140 13 C 3.202111 2.845700 4.822208 4.375053 3.451024 14 C 2.845752 3.201956 4.822230 3.946755 2.777599 15 C 2.301158 3.012567 3.935978 2.932069 2.518257 16 H 3.427746 3.898069 3.830959 3.222847 4.079411 17 H 3.897939 3.427562 3.830618 4.010484 4.831840 18 H 3.751115 2.702747 4.311674 4.539781 4.484819 19 H 3.333822 2.805621 5.004754 4.643796 3.433279 20 H 2.805354 3.333350 5.004472 4.024902 2.339914 21 H 2.703137 3.751331 4.312173 3.069522 2.635773 22 H 3.894681 4.280381 5.825696 4.898690 3.756952 23 H 4.280478 3.894603 5.825540 5.404864 4.500439 6 7 8 9 10 6 H 0.000000 7 H 3.563455 0.000000 8 O 2.109930 2.074912 0.000000 9 H 4.046394 1.806979 2.062516 0.000000 10 C 3.975498 4.756851 3.555240 3.741512 0.000000 11 C 3.464688 4.756670 3.067470 3.741339 1.411428 12 C 2.518074 4.848198 2.931734 4.300583 2.401905 13 C 2.777614 5.638761 3.946680 5.375204 2.922519 14 C 3.450847 5.638777 4.374960 5.375244 2.518513 15 C 3.701273 4.848559 3.853539 4.300880 1.382770 16 H 4.831986 4.888668 4.010724 3.608475 1.087078 17 H 4.079369 4.888316 3.222604 3.608121 2.167294 18 H 2.635520 5.127661 3.069044 4.650261 3.385353 19 H 2.340200 5.653300 4.025104 5.719508 3.844653 20 H 3.432753 5.653001 4.643379 5.719261 3.387184 21 H 4.484988 5.128216 4.540076 4.650706 2.134904 22 H 4.500261 6.680548 5.404896 6.290419 3.005251 23 H 3.757052 6.680437 4.898522 6.290188 3.499579 11 12 13 14 15 11 C 0.000000 12 C 1.382780 0.000000 13 C 2.518470 1.514634 0.000000 14 C 2.922588 2.559462 1.557656 0.000000 15 C 2.401921 2.732778 2.559459 1.514630 0.000000 16 H 2.167293 3.377779 4.009065 3.491902 2.145432 17 H 1.087077 2.145453 3.491867 4.009136 3.377785 18 H 2.134906 1.088927 2.218837 3.541353 3.814566 19 H 3.387244 2.155774 1.098320 2.203790 3.324508 20 H 3.844542 3.324295 2.203799 1.098322 2.155756 21 H 3.385365 3.814560 3.541363 2.218831 1.088926 22 H 3.499962 3.280850 2.181352 1.098725 2.129107 23 H 3.004961 2.129081 1.098724 2.181351 3.280597 16 17 18 19 20 16 H 0.000000 17 H 2.490685 0.000000 18 H 4.268867 2.458074 0.000000 19 H 4.923015 4.289364 2.505026 0.000000 20 H 4.289314 4.922879 4.211372 2.343522 0.000000 21 H 2.458053 4.268863 4.890676 4.211620 2.505080 22 H 3.866935 4.542278 4.223480 2.897128 1.746796 23 H 4.541844 3.866663 2.585994 1.746810 2.897357 21 22 23 21 H 0.000000 22 H 2.585915 0.000000 23 H 4.223242 2.279770 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 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534226 0.9991022 0.9274708 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RB3LYP|6-31G(d)|C9H12O2|PY714|13-De c-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,0.755764,0.691702,-0.890019|C,0.755721,-0.691701,-0.889942|C,2.5873 65,-0.000002,0.20761|O,1.797133,1.14411,-0.083231|H,0.450533,1.346192, -1.694946|H,0.450572,-1.346223,-1.69488|H,3.494673,-0.000059,-0.422284 |O,1.797138,-1.144009,-0.08315|H,2.855385,0.00008,1.26783|C,-0.813582, 0.705795,1.466721|C,-0.813403,-0.705633,1.466777|C,-1.102621,-1.366373 ,0.287008|C,-2.082762,-0.778962,-0.707169|C,-2.082788,0.778694,-0.7073 79|C,-1.102969,1.366405,0.286932|H,-0.370311,1.245512,2.29976|H,-0.369 959,-1.245173,2.299838|H,-0.963698,-2.44531,0.238462|H,-1.883064,-1.17 2022,-1.713117|H,-1.882778,1.1715,-1.713366|H,-0.964264,2.445366,0.238 306|H,-3.087864,1.139769,-0.449223|H,-3.087734,-1.140001,-0.448565||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.219e-009|RMSF= 6.193e-006|Dipole=-0.0502395,-0.00009,-0.4264136|Polar=0.,0.,0.,0.,0., 0.|Quadrupole=0.3299268,-1.7111508,1.381224,-0.0004647,2.1002026,0.000 2976|PG=C01 [X(C9H12O2)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 13 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 11:23:57 2016. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\try 5 CORRECT ENDO\endo ts mos b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.755764,0.691702,-0.890019 C,0,0.755721,-0.691701,-0.889942 C,0,2.587365,-0.000002,0.20761 O,0,1.797133,1.14411,-0.083231 H,0,0.450533,1.346192,-1.694946 H,0,0.450572,-1.346223,-1.69488 H,0,3.494673,-0.000059,-0.422284 O,0,1.797138,-1.144009,-0.08315 H,0,2.855385,0.00008,1.26783 C,0,-0.813582,0.705795,1.466721 C,0,-0.813403,-0.705633,1.466777 C,0,-1.102621,-1.366373,0.287008 C,0,-2.082762,-0.778962,-0.707169 C,0,-2.082788,0.778694,-0.707379 C,0,-1.102969,1.366405,0.286932 H,0,-0.370311,1.245512,2.29976 H,0,-0.369959,-1.245173,2.299838 H,0,-0.963698,-2.44531,0.238462 H,0,-1.883064,-1.172022,-1.713117 H,0,-1.882778,1.1715,-1.713366 H,0,-0.964264,2.445366,0.238306 H,0,-3.087864,1.139769,-0.449223 H,0,-3.087734,-1.140001,-0.448565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4206 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(5,20) 2.3399 calculate D2E/DX2 analytically ! ! R13 R(6,19) 2.3402 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.9534 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.2473 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0465 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 116.4613 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 102.2641 calculate D2E/DX2 analytically ! ! A6 A(5,1,15) 88.5822 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 127.2445 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.95 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.0546 calculate D2E/DX2 analytically ! ! A10 A(6,2,8) 116.4608 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 88.5886 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 102.2614 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.8912 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 107.2932 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 109.5582 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 109.8894 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 110.5832 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.5637 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 105.8366 calculate D2E/DX2 analytically ! ! A20 A(1,5,20) 104.0125 calculate D2E/DX2 analytically ! ! A21 A(2,6,19) 104.0125 calculate D2E/DX2 analytically ! ! A22 A(2,8,3) 105.8417 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.5421 calculate D2E/DX2 analytically ! ! A24 A(11,10,16) 119.7623 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 120.1302 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.5401 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 119.7624 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 120.1313 calculate D2E/DX2 analytically ! ! A29 A(2,12,11) 97.3185 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 94.1967 calculate D2E/DX2 analytically ! ! A31 A(2,12,18) 99.4794 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 120.667 calculate D2E/DX2 analytically ! ! A33 A(11,12,18) 118.9996 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 115.9484 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 112.8253 calculate D2E/DX2 analytically ! ! A36 A(12,13,19) 110.1651 calculate D2E/DX2 analytically ! ! A37 A(12,13,23) 108.0573 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.9623 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 109.1847 calculate D2E/DX2 analytically ! ! A40 A(19,13,23) 105.3243 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 110.9628 calculate D2E/DX2 analytically ! ! A43 A(13,14,22) 109.1847 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 110.1638 calculate D2E/DX2 analytically ! ! A45 A(15,14,22) 108.0595 calculate D2E/DX2 analytically ! ! A46 A(20,14,22) 105.3229 calculate D2E/DX2 analytically ! ! A47 A(1,15,10) 97.3114 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 94.1863 calculate D2E/DX2 analytically ! ! A49 A(1,15,21) 99.4851 calculate D2E/DX2 analytically ! ! A50 A(10,15,14) 120.6715 calculate D2E/DX2 analytically ! ! A51 A(10,15,21) 119.0003 calculate D2E/DX2 analytically ! ! A52 A(14,15,21) 115.9482 calculate D2E/DX2 analytically ! ! A53 A(6,19,13) 101.5845 calculate D2E/DX2 analytically ! ! A54 A(5,20,14) 101.6002 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -148.5269 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.0036 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 109.8855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0096 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 148.5329 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -101.5779 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,6) 101.5831 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -109.8935 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -0.0044 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 10.7172 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -141.6298 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,3) 123.7864 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,20) 73.3542 calculate D2E/DX2 analytically ! ! D14 D(4,1,5,20) -140.1107 calculate D2E/DX2 analytically ! ! D15 D(15,1,5,20) -37.106 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,10) 57.0998 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,14) -64.5727 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 178.231 calculate D2E/DX2 analytically ! ! D19 D(4,1,15,10) -57.3761 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,14) -179.0486 calculate D2E/DX2 analytically ! ! D21 D(4,1,15,21) 63.7552 calculate D2E/DX2 analytically ! ! D22 D(5,1,15,10) -174.1685 calculate D2E/DX2 analytically ! ! D23 D(5,1,15,14) 64.1589 calculate D2E/DX2 analytically ! ! D24 D(5,1,15,21) -53.0373 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,19) -73.3773 calculate D2E/DX2 analytically ! ! D26 D(8,2,6,19) 140.1025 calculate D2E/DX2 analytically ! ! D27 D(12,2,6,19) 37.0977 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,3) -10.7126 calculate D2E/DX2 analytically ! ! D29 D(6,2,8,3) 141.6222 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,3) -123.7884 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,11) -57.0931 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,13) 64.5781 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,18) -178.2242 calculate D2E/DX2 analytically ! ! D34 D(6,2,12,11) 174.174 calculate D2E/DX2 analytically ! ! D35 D(6,2,12,13) -64.1548 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,18) 53.043 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,11) 57.3809 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,13) 179.0521 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,18) -63.7501 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 102.1863 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,1) -17.2573 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,1) -136.1249 calculate D2E/DX2 analytically ! ! D43 D(4,3,8,2) 17.2558 calculate D2E/DX2 analytically ! ! D44 D(7,3,8,2) -102.1889 calculate D2E/DX2 analytically ! ! D45 D(9,3,8,2) 136.1199 calculate D2E/DX2 analytically ! ! D46 D(1,5,20,14) 19.5735 calculate D2E/DX2 analytically ! ! D47 D(2,6,19,13) -19.5537 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 0.0004 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,17) 165.7547 calculate D2E/DX2 analytically ! ! D50 D(16,10,11,12) -165.7568 calculate D2E/DX2 analytically ! ! D51 D(16,10,11,17) -0.0025 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,1) -66.0222 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,14) 33.2813 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,21) -171.1565 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,1) 99.681 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -161.0154 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) -5.4532 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,2) 66.0282 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) -33.2911 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 171.1598 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,2) -99.672 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) 161.0088 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 5.4596 calculate D2E/DX2 analytically ! ! D64 D(2,12,13,14) -69.5162 calculate D2E/DX2 analytically ! ! D65 D(2,12,13,19) 55.0987 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,23) 169.6717 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.5537 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) 156.1686 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,23) -89.2583 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,14) -172.1874 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,19) -47.5725 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,23) 67.0005 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0173 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 124.1595 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,22) -120.1868 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,15) -124.1953 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,20) -0.0185 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,22) 115.6351 calculate D2E/DX2 analytically ! ! D79 D(23,13,14,15) 120.1496 calculate D2E/DX2 analytically ! ! D80 D(23,13,14,20) -115.6737 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,22) -0.02 calculate D2E/DX2 analytically ! ! D82 D(12,13,19,6) -35.5147 calculate D2E/DX2 analytically ! ! D83 D(14,13,19,6) 90.1638 calculate D2E/DX2 analytically ! ! D84 D(23,13,19,6) -151.811 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,1) 69.5304 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,10) -31.5256 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,21) 172.2027 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,1) -55.0842 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,10) -156.1402 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,21) 47.5881 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,1) -169.6561 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 89.2879 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -66.9838 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,5) -90.1691 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,5) 35.5088 calculate D2E/DX2 analytically ! ! D96 D(22,14,20,5) 151.8062 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 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383403 0.000000 3 C 2.244550 2.244546 0.000000 4 O 1.392849 2.259541 1.420580 0.000000 5 H 1.081402 2.212279 3.161963 2.109927 0.000000 6 H 2.212257 1.081407 3.161908 3.257667 2.692415 7 H 2.863378 2.863378 1.104524 2.075023 3.563544 8 O 2.259498 1.392855 1.420476 2.288119 3.257658 9 H 3.089185 3.089196 1.093573 2.062539 4.046402 10 C 2.831478 3.157462 3.694584 3.067622 3.464713 11 C 3.157423 2.831337 3.694407 3.555133 3.975426 12 C 3.012418 2.300832 3.935641 3.853333 3.701140 13 C 3.202111 2.845700 4.822208 4.375053 3.451024 14 C 2.845752 3.201956 4.822230 3.946755 2.777599 15 C 2.301158 3.012567 3.935978 2.932069 2.518257 16 H 3.427746 3.898069 3.830959 3.222847 4.079411 17 H 3.897939 3.427562 3.830618 4.010484 4.831840 18 H 3.751115 2.702747 4.311674 4.539781 4.484819 19 H 3.333822 2.805621 5.004754 4.643796 3.433279 20 H 2.805354 3.333350 5.004472 4.024902 2.339914 21 H 2.703137 3.751331 4.312173 3.069522 2.635773 22 H 3.894681 4.280381 5.825696 4.898690 3.756952 23 H 4.280478 3.894603 5.825540 5.404864 4.500439 6 7 8 9 10 6 H 0.000000 7 H 3.563455 0.000000 8 O 2.109930 2.074912 0.000000 9 H 4.046394 1.806979 2.062516 0.000000 10 C 3.975498 4.756851 3.555240 3.741512 0.000000 11 C 3.464688 4.756670 3.067470 3.741339 1.411428 12 C 2.518074 4.848198 2.931734 4.300583 2.401905 13 C 2.777614 5.638761 3.946680 5.375204 2.922519 14 C 3.450847 5.638777 4.374960 5.375244 2.518513 15 C 3.701273 4.848559 3.853539 4.300880 1.382770 16 H 4.831986 4.888668 4.010724 3.608475 1.087078 17 H 4.079369 4.888316 3.222604 3.608121 2.167294 18 H 2.635520 5.127661 3.069044 4.650261 3.385353 19 H 2.340200 5.653300 4.025104 5.719508 3.844653 20 H 3.432753 5.653001 4.643379 5.719261 3.387184 21 H 4.484988 5.128216 4.540076 4.650706 2.134904 22 H 4.500261 6.680548 5.404896 6.290419 3.005251 23 H 3.757052 6.680437 4.898522 6.290188 3.499579 11 12 13 14 15 11 C 0.000000 12 C 1.382780 0.000000 13 C 2.518470 1.514634 0.000000 14 C 2.922588 2.559462 1.557656 0.000000 15 C 2.401921 2.732778 2.559459 1.514630 0.000000 16 H 2.167293 3.377779 4.009065 3.491902 2.145432 17 H 1.087077 2.145453 3.491867 4.009136 3.377785 18 H 2.134906 1.088927 2.218837 3.541353 3.814566 19 H 3.387244 2.155774 1.098320 2.203790 3.324508 20 H 3.844542 3.324295 2.203799 1.098322 2.155756 21 H 3.385365 3.814560 3.541363 2.218831 1.088926 22 H 3.499962 3.280850 2.181352 1.098725 2.129107 23 H 3.004961 2.129081 1.098724 2.181351 3.280597 16 17 18 19 20 16 H 0.000000 17 H 2.490685 0.000000 18 H 4.268867 2.458074 0.000000 19 H 4.923015 4.289364 2.505026 0.000000 20 H 4.289314 4.922879 4.211372 2.343522 0.000000 21 H 2.458053 4.268863 4.890676 4.211620 2.505080 22 H 3.866935 4.542278 4.223480 2.897128 1.746796 23 H 4.541844 3.866663 2.585994 1.746810 2.897357 21 22 23 21 H 0.000000 22 H 2.585915 0.000000 23 H 4.223242 2.279770 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 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534226 0.9991022 0.9274708 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428186894353 1.307127467225 -1.681892186110 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 1.428186894353 1.307127467225 -1.681892186110 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 1.428186894353 1.307127467225 -1.681892186110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428186894353 1.307127467225 -1.681892186110 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428105394794 -1.307125334180 -1.681746677198 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428105394794 -1.307125334180 -1.681746677198 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428105394794 -1.307125334180 -1.681746677198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428105394794 -1.307125334180 -1.681746677198 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.889411048404 -0.000003977321 0.392326019403 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 4.889411048404 -0.000003977321 0.392326019403 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 4.889411048404 -0.000003977321 0.392326019403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.889411048404 -0.000003977321 0.392326019403 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 3.396089186553 2.162054505884 -0.157283818812 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 O4 Shell 14 SP 3 bf 47 - 50 3.396089186553 2.162054505884 -0.157283818812 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 O4 Shell 15 SP 1 bf 51 - 54 3.396089186553 2.162054505884 -0.157283818812 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 3.396089186553 2.162054505884 -0.157283818812 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.851384011263 2.543934377185 -3.202983773075 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 0.851384011263 2.543934377185 -3.202983773075 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.851457240888 -2.543992608895 -3.202859051151 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 0.851457240888 -2.543992608895 -3.202859051151 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 6.603974686571 -0.000111849991 -0.798001133345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 6.603974686571 -0.000111849991 -0.798001133345 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 3.396098236019 -2.161863763569 -0.157130750995 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 O8 Shell 24 SP 3 bf 68 - 71 3.396098236019 -2.161863763569 -0.157130750995 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 O8 Shell 25 SP 1 bf 72 - 75 3.396098236019 -2.161863763569 -0.157130750995 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 3.396098236019 -2.161863763569 -0.157130750995 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.395895446555 0.000150933465 2.395851460011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.395895446555 0.000150933465 2.395851460011 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537447250928 1.333759651390 2.771700980307 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 C10 Shell 30 SP 3 bf 85 - 88 -1.537447250928 1.333759651390 2.771700980307 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 C10 Shell 31 SP 1 bf 89 - 92 -1.537447250928 1.333759651390 2.771700980307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537447250928 1.333759651390 2.771700980307 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537109236175 -1.333452724928 2.771806804970 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 -1.537109236175 -1.333452724928 2.771806804970 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 -1.537109236175 -1.333452724928 2.771806804970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537109236175 -1.333452724928 2.771806804970 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.083652164143 -2.582070319516 0.542366494902 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 C12 Shell 38 SP 3 bf 115 - 118 -2.083652164143 -2.582070319516 0.542366494902 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 C12 Shell 39 SP 1 bf 119 - 122 -2.083652164143 -2.582070319516 0.542366494902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.083652164143 -2.582070319516 0.542366494902 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935850123281 -1.472024231085 -1.336355762712 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 C13 Shell 42 SP 3 bf 130 - 133 -3.935850123281 -1.472024231085 -1.336355762712 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 C13 Shell 43 SP 1 bf 134 - 137 -3.935850123281 -1.472024231085 -1.336355762712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935850123281 -1.472024231085 -1.336355762712 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935898984426 1.471519018166 -1.336752605200 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 46 SP 3 bf 145 - 148 -3.935898984426 1.471519018166 -1.336752605200 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 47 SP 1 bf 149 - 152 -3.935898984426 1.471519018166 -1.336752605200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935898984426 1.471519018166 -1.336752605200 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084309312101 2.582131682520 0.542222875716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.084309312101 2.582131682520 0.542222875716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.084309312101 2.582131682520 0.542222875716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084309312101 2.582131682520 0.542222875716 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.699786364123 2.353676893324 4.345916548320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.699786364123 2.353676893324 4.345916548320 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.699121615027 -2.353035640024 4.346063946958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.699121615027 -2.353035640024 4.346063946958 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821125928806 -4.620965788389 0.450627850055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821125928806 -4.620965788389 0.450627850055 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.558475662566 -2.214800019714 -3.237321986636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.558475662566 -2.214800019714 -3.237321986636 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.557934792062 2.213814746628 -3.237792528443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.557934792062 2.213814746628 -3.237792528443 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.822194660613 4.621072456387 0.450333052778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.822194660613 4.621072456387 0.450333052778 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835217304172 2.153852056934 -0.848908465639 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 -5.835217304172 2.153852056934 -0.848908465639 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834972037483 -2.154288889057 -0.847665025843 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 -5.834972037483 -2.154288889057 -0.847665025843 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 649.1514607499 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: "\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\try 5 CORRECT ENDO\endo ts mos b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 8.85D-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. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.85D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 399 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 -19.16815 -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 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -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 -- 0.11964 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50574 0.53040 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74713 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05345 1.07610 1.12046 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25152 1.29000 Alpha virt. eigenvalues -- 1.31435 1.32933 1.39992 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53315 1.56384 1.58414 Alpha virt. eigenvalues -- 1.62902 1.64402 1.67989 1.73241 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89865 1.94419 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02326 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09885 2.11357 2.18126 2.18376 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27819 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51090 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76761 2.80346 2.88867 2.89673 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01191 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60328 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00000 -0.00012 0.69985 0.70454 2 2S 0.00024 0.00017 -0.00037 0.03449 0.03573 3 2PX 0.00025 0.00005 0.00006 0.00042 0.00032 4 2PY 0.00013 0.00008 0.00013 0.00028 -0.00006 5 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 6 3S -0.00200 -0.00061 0.00100 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0.00588 27 4ZZ -0.00006 0.00002 -0.00006 -0.00636 0.00605 28 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00004 29 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 30 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 32 2S 0.00014 0.00034 0.04865 -0.00053 0.00000 33 2PX -0.00010 -0.00025 -0.00093 -0.00014 0.00000 34 2PY 0.00041 -0.00016 0.00000 0.00000 -0.00006 35 2PZ -0.00003 -0.00007 -0.00040 -0.00001 0.00000 36 3S -0.00103 -0.00257 -0.01346 0.00269 0.00001 37 3PX 0.00030 0.00076 0.00021 -0.00125 0.00000 38 3PY -0.00110 0.00044 0.00000 0.00000 -0.00003 39 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 40 4XX 0.00006 0.00014 -0.00874 0.00017 0.00000 41 4YY 0.00014 0.00035 -0.00875 0.00004 0.00000 42 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 43 4XY -0.00018 0.00007 0.00000 0.00000 -0.00004 44 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 45 4YZ -0.00005 0.00002 0.00000 0.00000 -0.00006 46 4 O 1S 0.91308 0.38954 -0.00006 -0.00003 -0.00013 47 2S 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0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.11525 0.16429 178 18 H 1S -0.00002 -0.00105 0.21689 179 2S -0.00108 -0.00576 0.11507 0.16313 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00029 0.21677 181 2S 0.00000 -0.00018 -0.00039 -0.00053 0.11803 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 188 23 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 189 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 181 182 183 184 185 181 2S 0.17240 182 20 H 1S -0.00166 0.21677 183 2S -0.00813 0.11804 0.17241 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16312 186 22 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00011 187 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 188 23 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 189 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75457 5 2PZ 0.64392 6 3S 0.48906 7 3PX 0.27372 8 3PY 0.17607 9 3PZ 0.24780 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99220 17 2S 0.70367 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48908 22 3PX 0.27371 23 3PY 0.17608 24 3PZ 0.24780 25 4XX -0.00673 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99194 32 2S 0.71161 33 2PX 0.67634 34 2PY 0.53363 35 2PZ 0.77480 36 3S 0.44898 37 3PX 0.18882 38 3PY 0.10122 39 3PZ 0.28843 40 4XX 0.00762 41 4YY 0.00402 42 4ZZ 0.01051 43 4XY 0.02512 44 4XZ 0.01632 45 4YZ 0.01271 46 4 O 1S 1.99235 47 2S 0.89849 48 2PX 0.90463 49 2PY 0.96622 50 2PZ 1.04401 51 3S 1.01132 52 3PX 0.48635 53 3PY 0.56110 54 3PZ 0.60065 55 4XX 0.00298 56 4YY -0.00141 57 4ZZ -0.00756 58 4XY 0.00877 59 4XZ 0.00462 60 4YZ 0.00584 61 5 H 1S 0.52886 62 2S 0.31107 63 6 H 1S 0.52886 64 2S 0.31107 65 7 H 1S 0.54065 66 2S 0.33333 67 8 O 1S 1.99235 68 2S 0.89848 69 2PX 0.90464 70 2PY 0.96624 71 2PZ 1.04403 72 3S 1.01129 73 3PX 0.48632 74 3PY 0.56109 75 3PZ 0.60065 76 4XX 0.00299 77 4YY -0.00142 78 4ZZ -0.00756 79 4XY 0.00877 80 4XZ 0.00462 81 4YZ 0.00584 82 9 H 1S 0.54105 83 2S 0.30638 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60697 87 2PY 0.74878 88 2PZ 0.72128 89 3S 0.49775 90 3PX 0.40280 91 3PY 0.20001 92 3PZ 0.21534 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70787 101 2PX 0.60699 102 2PY 0.74878 103 2PZ 0.72127 104 3S 0.49776 105 3PX 0.40280 106 3PY 0.20002 107 3PZ 0.21534 108 4XX -0.01974 109 4YY 0.00166 110 4ZZ 0.00312 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60229 117 2PY 0.72573 118 2PZ 0.69715 119 3S 0.58680 120 3PX 0.33965 121 3PY 0.24545 122 3PZ 0.24621 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70886 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58576 135 3PX 0.31161 136 3PY 0.27243 137 3PZ 0.30475 138 4XX 0.00442 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00536 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70887 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31162 151 3PY 0.27241 152 3PZ 0.30476 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00535 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60226 162 2PY 0.72574 163 2PZ 0.69717 164 3S 0.58677 165 3PX 0.33972 166 3PY 0.24541 167 3PZ 0.24618 168 4XX -0.01606 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34345 176 17 H 1S 0.53326 177 2S 0.34345 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34212 186 22 H 1S 0.52925 187 2S 0.32173 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925802 0.511374 -0.062507 0.232653 0.363413 -0.045548 2 C 0.511374 4.925840 -0.062519 -0.040893 -0.045553 0.363412 3 C -0.062507 -0.062519 4.653398 0.265646 0.005512 0.005511 4 O 0.232653 -0.040893 0.265646 8.198878 -0.034866 0.002095 5 H 0.363413 -0.045553 0.005512 -0.034866 0.566943 -0.000242 6 H -0.045548 0.363412 0.005511 0.002095 -0.000242 0.566956 7 H 0.005052 0.005053 0.344928 -0.050457 0.000721 0.000721 8 O -0.040898 0.232652 0.265686 -0.046010 0.002095 -0.034866 9 H 0.005085 0.005085 0.370046 -0.034084 -0.000316 -0.000316 10 C -0.014268 -0.027136 0.002093 0.001624 -0.000242 0.001155 11 C -0.027149 -0.014292 0.002094 0.002497 0.001156 -0.000241 12 C -0.005104 0.108713 0.001062 -0.000064 0.001566 -0.025392 13 C -0.008679 -0.016343 0.000003 0.000172 0.000178 -0.002064 14 C -0.016321 -0.008675 0.000003 0.000366 -0.002067 0.000177 15 C 0.108683 -0.005099 0.001061 -0.020443 -0.025378 0.001566 16 H 0.000047 0.000247 0.000109 0.000454 -0.000105 0.000012 17 H 0.000247 0.000046 0.000109 -0.000013 0.000012 -0.000105 18 H 0.000945 -0.008929 -0.000074 -0.000014 -0.000045 0.000006 19 H 0.000464 -0.005286 -0.000011 -0.000004 -0.000510 0.007909 20 H -0.005291 0.000464 -0.000011 0.000142 0.007913 -0.000511 21 H -0.008922 0.000944 -0.000074 0.000694 0.000008 -0.000045 22 H 0.002106 0.000388 0.000000 -0.000024 -0.000275 0.000014 23 H 0.000388 0.002107 0.000000 -0.000001 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.005052 -0.040898 0.005085 -0.014268 -0.027149 -0.005104 2 C 0.005053 0.232652 0.005085 -0.027136 -0.014292 0.108713 3 C 0.344928 0.265686 0.370046 0.002093 0.002094 0.001062 4 O -0.050457 -0.046010 -0.034084 0.001624 0.002497 -0.000064 5 H 0.000721 0.002095 -0.000316 -0.000242 0.001156 0.001566 6 H 0.000721 -0.034866 -0.000316 0.001155 -0.000241 -0.025392 7 H 0.685935 -0.050472 -0.067652 0.000173 0.000173 -0.000105 8 O -0.050472 8.198856 -0.034089 0.002493 0.001624 -0.020458 9 H -0.067652 -0.034089 0.603098 -0.000027 -0.000027 0.000223 10 C 0.000173 0.002493 -0.000027 4.863704 0.513852 -0.040452 11 C 0.000173 0.001624 -0.000027 0.513852 4.863793 0.567528 12 C -0.000105 -0.020458 0.000223 -0.040452 0.567528 4.996784 13 C 0.000003 0.000368 -0.000003 -0.030114 -0.024795 0.371227 14 C 0.000003 0.000172 -0.000003 -0.024796 -0.030120 -0.035088 15 C -0.000104 -0.000063 0.000223 0.567568 -0.040453 -0.023076 16 H 0.000002 -0.000013 0.000088 0.366954 -0.050073 0.005863 17 H 0.000002 0.000455 0.000088 -0.050070 0.366956 -0.049076 18 H 0.000000 0.000695 0.000003 0.007059 -0.038391 0.361727 19 H 0.000001 0.000142 -0.000001 0.000899 0.003490 -0.037706 20 H 0.000001 -0.000004 -0.000001 0.003488 0.000899 0.001628 21 H 0.000000 -0.000014 0.000003 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000001 0.000000 -0.005803 0.001826 0.002207 23 H 0.000000 -0.000024 0.000000 0.001828 -0.005808 -0.034289 13 14 15 16 17 18 1 C -0.008679 -0.016321 0.108683 0.000047 0.000247 0.000945 2 C -0.016343 -0.008675 -0.005099 0.000247 0.000046 -0.008929 3 C 0.000003 0.000003 0.001061 0.000109 0.000109 -0.000074 4 O 0.000172 0.000366 -0.020443 0.000454 -0.000013 -0.000014 5 H 0.000178 -0.002067 -0.025378 -0.000105 0.000012 -0.000045 6 H -0.002064 0.000177 0.001566 0.000012 -0.000105 0.000006 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000368 0.000172 -0.000063 -0.000013 0.000455 0.000695 9 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 10 C -0.030114 -0.024796 0.567568 0.366954 -0.050070 0.007059 11 C -0.024795 -0.030120 -0.040453 -0.050073 0.366956 -0.038391 12 C 0.371227 -0.035088 -0.023076 0.005863 -0.049076 0.361727 13 C 5.075086 0.329153 -0.035095 -0.000116 0.005622 -0.053189 14 C 0.329153 5.075069 0.371249 0.005622 -0.000116 0.005215 15 C -0.035095 0.371249 4.996715 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612040 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612034 -0.007911 18 H -0.053189 0.005215 0.000197 -0.000146 -0.007911 0.610157 19 H 0.356915 -0.028746 0.001630 0.000016 -0.000185 -0.001212 20 H -0.028744 0.356910 -0.037712 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053192 0.361729 -0.007911 -0.000146 -0.000003 22 H -0.035154 0.368638 -0.034289 -0.000064 -0.000002 -0.000109 23 H 0.368639 -0.035153 0.002204 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C 0.000464 -0.005291 -0.008922 0.002106 0.000388 2 C -0.005286 0.000464 0.000944 0.000388 0.002107 3 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 4 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 5 H -0.000510 0.007913 0.000008 -0.000275 0.000014 6 H 0.007909 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 H -0.000001 -0.000001 0.000003 0.000000 0.000000 10 C 0.000899 0.003488 -0.038391 -0.005803 0.001828 11 C 0.003490 0.000899 0.007059 0.001826 -0.005808 12 C -0.037706 0.001628 0.000197 0.002207 -0.034289 13 C 0.356915 -0.028744 0.005215 -0.035154 0.368639 14 C -0.028746 0.356910 -0.053192 0.368638 -0.035153 15 C 0.001630 -0.037712 0.361729 -0.034289 0.002204 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001212 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625240 -0.011487 -0.000165 0.004710 -0.043447 20 H -0.011487 0.625257 -0.001210 -0.043453 0.004712 21 H -0.000165 -0.001210 0.610157 -0.000543 -0.000109 22 H 0.004710 -0.043453 -0.000543 0.601483 -0.010679 23 H -0.043447 0.004712 -0.000109 -0.010679 0.601471 Mulliken charges: 1 1 C 0.078427 2 C 0.078399 3 C 0.207930 4 O -0.478349 5 H 0.160068 6 H 0.160069 7 H 0.126023 8 O -0.478328 9 H 0.152574 10 C -0.101592 11 C -0.101600 12 C -0.147916 13 C -0.278284 14 C -0.278298 15 C -0.147900 16 H 0.123296 17 H 0.123296 18 H 0.124726 19 H 0.127345 20 H 0.127344 21 H 0.124719 22 H 0.149021 23 H 0.149028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238495 2 C 0.238468 3 C 0.486528 4 O -0.478349 8 O -0.478328 10 C 0.021704 11 C 0.021696 12 C -0.023190 13 C -0.001911 14 C -0.001933 15 C -0.023180 APT charges: 1 1 C 0.311584 2 C 0.311541 3 C 0.812924 4 O -0.647119 5 H 0.010265 6 H 0.010283 7 H -0.128389 8 O -0.647139 9 H -0.052756 10 C -0.067985 11 C -0.068126 12 C 0.096412 13 C 0.094284 14 C 0.094292 15 C 0.096328 16 H 0.007983 17 H 0.007986 18 H -0.023347 19 H -0.045913 20 H -0.045915 21 H -0.023355 22 H -0.051920 23 H -0.051920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321849 2 C 0.321823 3 C 0.631779 4 O -0.647119 8 O -0.647139 10 C -0.060003 11 C -0.060139 12 C 0.073065 13 C -0.003548 14 C -0.003543 15 C 0.072973 Electronic spatial extent (au): = 1485.1197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3033 ZZ= -62.1439 XY= -0.0006 XZ= 2.8248 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= -0.0006 XZ= 2.8248 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7664 YYY= 0.0000 ZZZ= -0.9069 XYY= -4.0794 XXY= -0.0006 XXZ= 0.4507 XZZ= 11.0212 YZZ= 0.0009 YYZ= -2.8061 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8469 YYYY= -453.5200 ZZZZ= -374.8205 XXXY= -0.0006 XXXZ= 18.8511 YYYX= -0.0043 YYYZ= 0.0012 ZZZX= 10.3969 ZZZY= 0.0020 XXYY= -281.2105 XXZZ= -255.2179 YYZZ= -134.5003 XXYZ= -0.0001 YYXZ= 1.1872 ZZXY= -0.0003 N-N= 6.491514607499D+02 E-N=-2.463410676250D+03 KE= 4.958693061301D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026232 2 O -19.168146 29.026386 3 O -10.286022 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185783 15.881675 7 O -10.185613 15.887769 8 O -10.184998 15.891267 9 O -10.184982 15.885152 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102112 2.290476 13 O -1.006409 2.783779 14 O -0.830583 1.393776 15 O -0.761102 1.732918 16 O -0.735993 1.473514 17 O -0.729958 1.511904 18 O -0.641463 1.871426 19 O -0.607853 1.697167 20 O -0.606735 1.504735 21 O -0.585295 1.405907 22 O -0.528810 1.344180 23 O -0.500667 1.235600 24 O -0.494692 0.988567 25 O -0.470842 1.372457 26 O -0.453096 1.129765 27 O -0.451441 1.558020 28 O -0.439881 1.455842 29 O -0.408474 1.373790 30 O -0.397515 1.222881 31 O -0.388485 1.335265 32 O -0.379535 1.737907 33 O -0.362680 1.576922 34 O -0.351209 2.030953 35 O -0.345829 1.372198 36 O -0.328512 2.080193 37 O -0.322521 1.474368 38 O -0.317247 1.376119 39 O -0.274648 1.485711 40 O -0.196483 1.364496 41 O -0.190511 1.731276 42 V -0.004618 1.485954 43 V 0.015434 1.609500 44 V 0.081002 0.915246 45 V 0.109311 1.687750 46 V 0.112678 1.183734 47 V 0.119643 0.934065 48 V 0.130581 1.027801 49 V 0.133838 1.168579 50 V 0.145660 1.769740 51 V 0.154506 1.476166 52 V 0.169648 1.340436 53 V 0.171655 1.165752 54 V 0.175190 1.480899 55 V 0.180016 1.674172 56 V 0.197235 1.279991 57 V 0.202998 1.210200 58 V 0.212499 2.247412 59 V 0.242898 1.377311 60 V 0.243188 1.426389 61 V 0.247895 1.298374 62 V 0.305768 1.659858 63 V 0.317428 1.461586 64 V 0.328676 1.784263 65 V 0.375841 2.420628 66 V 0.435525 1.974868 67 V 0.470781 1.836055 68 V 0.482678 1.849530 69 V 0.487312 1.723818 70 V 0.505736 1.943476 71 V 0.530405 2.089720 72 V 0.534091 2.108204 73 V 0.546820 2.682750 74 V 0.570171 2.010662 75 V 0.573648 2.105060 76 V 0.582505 1.893093 77 V 0.582923 2.333044 78 V 0.605966 2.037519 79 V 0.626445 1.941500 80 V 0.646686 2.544766 81 V 0.651716 2.585792 82 V 0.680289 2.396520 83 V 0.691774 2.207509 84 V 0.725477 2.419982 85 V 0.738149 2.502935 86 V 0.747132 2.102212 87 V 0.763064 2.595398 88 V 0.804859 2.689950 89 V 0.813046 2.493495 90 V 0.824736 2.636122 91 V 0.835679 2.550350 92 V 0.847810 2.543751 93 V 0.849116 2.717479 94 V 0.859103 2.467553 95 V 0.866605 2.758925 96 V 0.882289 2.477083 97 V 0.888056 2.763390 98 V 0.891082 2.716569 99 V 0.897250 2.421070 100 V 0.904014 2.640492 101 V 0.919505 2.645866 102 V 0.950545 2.581698 103 V 0.962277 2.723191 104 V 0.973368 2.502825 105 V 0.985605 2.701448 106 V 1.011371 2.627020 107 V 1.053451 2.444071 108 V 1.076103 2.863455 109 V 1.120456 2.670308 110 V 1.129667 2.448862 111 V 1.140324 2.491337 112 V 1.148102 2.912271 113 V 1.199621 2.731706 114 V 1.202985 2.410020 115 V 1.251517 2.443005 116 V 1.289997 2.614553 117 V 1.314351 3.088362 118 V 1.329328 2.513798 119 V 1.399920 2.550899 120 V 1.415028 2.593806 121 V 1.441409 2.613774 122 V 1.462993 2.614785 123 V 1.486732 2.665635 124 V 1.533148 2.751316 125 V 1.563843 2.815634 126 V 1.584143 2.784654 127 V 1.629020 2.826485 128 V 1.644017 2.794668 129 V 1.679886 2.875150 130 V 1.732406 2.883825 131 V 1.746842 2.873347 132 V 1.759807 3.108727 133 V 1.792153 3.008169 134 V 1.858002 3.081161 135 V 1.870905 3.167627 136 V 1.893795 3.375226 137 V 1.898646 3.266079 138 V 1.944186 3.272854 139 V 1.961281 3.454012 140 V 1.963131 3.439818 141 V 1.988863 3.731366 142 V 2.013150 3.677657 143 V 2.015461 3.676241 144 V 2.023256 3.500507 145 V 2.059239 3.569060 146 V 2.077817 3.498365 147 V 2.098849 3.469832 148 V 2.113575 3.535446 149 V 2.181263 3.674370 150 V 2.183760 3.631618 151 V 2.237838 3.551395 152 V 2.261897 3.625902 153 V 2.278192 3.580830 154 V 2.279626 3.533978 155 V 2.316291 3.724504 156 V 2.318613 3.591505 157 V 2.372403 3.754129 158 V 2.414595 3.847198 159 V 2.448595 3.809365 160 V 2.459892 3.794923 161 V 2.464071 3.874454 162 V 2.482339 3.840185 163 V 2.510898 4.035333 164 V 2.550430 3.953362 165 V 2.590789 4.382883 166 V 2.633658 4.414809 167 V 2.648751 4.252941 168 V 2.674130 4.230556 169 V 2.691905 4.389536 170 V 2.701502 4.314858 171 V 2.754745 4.306754 172 V 2.767614 4.287668 173 V 2.803463 4.638506 174 V 2.888669 4.501852 175 V 2.896729 4.660049 176 V 2.943396 4.756897 177 V 3.132763 4.935418 178 V 3.137586 4.878585 179 V 4.011911 10.923970 180 V 4.124314 10.774029 181 V 4.127742 10.127374 182 V 4.223135 10.317930 183 V 4.288352 10.231811 184 V 4.360773 10.435674 185 V 4.379929 10.329856 186 V 4.448629 10.394566 187 V 4.509006 10.502695 188 V 4.603275 10.567532 189 V 4.870964 11.529702 Total kinetic energy from orbitals= 4.958693061302D+02 Exact polarizability: 113.354 -0.002 96.187 -1.769 -0.001 95.221 Approx polarizability: 162.474 -0.003 176.000 -16.889 -0.006 166.128 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 --- -520.9777 -6.3991 -4.7560 -4.5934 -0.0002 0.0007 Low frequencies --- 0.0008 65.8849 111.0494 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844494 6.7615369 5.4597824 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 -- -520.9776 65.8747 111.0487 Red. masses -- 7.0577 3.4205 2.2867 Frc consts -- 1.1286 0.0087 0.0166 IR Inten -- 0.5117 0.3408 1.2891 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 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 4 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 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 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 9 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 10 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 13 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 16 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 18 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 19 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 20 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 21 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 22 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 23 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8348 162.6269 167.6062 Red. masses -- 4.4017 2.6030 4.6605 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0817 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 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 4 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 5 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 9 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 10 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 16 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 17 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 18 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 19 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 20 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 21 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 22 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 23 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5705 264.5730 391.1473 Red. masses -- 4.1735 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7799 3.5618 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 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 3 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 4 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 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 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 10 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 14 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 15 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5244 549.2916 582.5717 Red. masses -- 3.2833 5.4808 3.8352 Frc consts -- 0.5383 0.9743 0.7669 IR Inten -- 3.0240 0.0081 1.1358 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 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 3 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 4 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 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 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 9 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 16 1 0.52 -0.08 -0.21 0.04 0.02 0.32 0.28 0.00 -0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3809 700.9990 744.6241 Red. masses -- 5.4918 1.1696 6.5803 Frc consts -- 1.1547 0.3386 2.1497 IR Inten -- 2.4054 19.8466 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 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 3 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 4 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 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 1 0.00 0.00 -0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 9 1 0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 10 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 11 6 0.07 0.03 0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 13 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 14 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 19 1 0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 22 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 17 18 A A A Frequencies -- 781.2046 817.5923 818.3851 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4338 0.9434 26.6269 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 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 5 1 0.38 -0.18 -0.34 -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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 9 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 15 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 21 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.6052 849.3855 866.8476 Red. masses -- 1.9907 1.6201 3.8469 Frc consts -- 0.8229 0.6887 1.7031 IR Inten -- 0.6366 1.7934 11.9657 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 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 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 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 10 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 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 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8589 961.4577 961.7364 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7052 0.9598 IR Inten -- 0.6558 0.1789 0.7955 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 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 4 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 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 -0.04 -0.01 -0.01 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 9 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 10 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 -0.13 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.01 0.10 0.00 13 6 0.10 -0.04 0.11 -0.02 -0.03 -0.01 -0.07 -0.04 -0.01 14 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 15 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.02 0.10 0.00 16 1 -0.10 -0.23 0.24 0.31 -0.09 -0.13 0.54 -0.12 -0.32 17 1 0.10 -0.23 -0.24 0.32 0.09 -0.14 -0.53 -0.12 0.32 18 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 19 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 21 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.05 0.11 0.12 22 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.08 -0.11 25 26 27 A A A Frequencies -- 972.1112 1008.1378 1016.8850 Red. masses -- 3.5437 1.7773 5.8224 Frc consts -- 1.9730 1.0642 3.5473 IR Inten -- 62.0262 6.3562 2.3023 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 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 3 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 4 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 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 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 14 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 19 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9538 1051.8562 1072.3453 Red. masses -- 2.8535 2.0157 1.8903 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6122 5.3940 82.5759 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 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 3 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 4 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 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 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 9 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 10 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 11 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 12 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 15 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 16 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 18 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 21 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 23 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 31 32 33 A A A Frequencies -- 1080.2325 1111.3799 1163.9573 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4129 4.7890 9.4315 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 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 4 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 5 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 6 1 0.60 0.08 -0.08 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 8 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 10 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 16 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 20 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 1 0.01 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 22 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6633 1191.3271 1198.8686 Red. masses -- 1.1787 1.1627 1.9789 Frc consts -- 0.9796 0.9723 1.6758 IR Inten -- 65.1627 0.0073 235.8334 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 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 4 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 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 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 18 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5561 1233.9249 1290.5971 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8094 3.6955 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 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 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 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0166 1324.0216 1370.2933 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8620 0.9090 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 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 0.03 -0.01 0.00 0.01 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 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 16 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 22 1 0.02 0.06 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1407 1459.6489 1461.2555 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6901 3.5772 IR Inten -- 2.7884 5.4400 58.7622 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 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 4 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -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 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 22 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5691 1518.1608 1539.0070 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3952 1.4916 1.6964 IR Inten -- 9.7104 0.8049 9.8823 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 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 10 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 16 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 23 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9811 1573.4798 1613.1394 Red. masses -- 2.6981 1.2337 3.8024 Frc consts -- 3.9133 1.7997 5.8297 IR Inten -- 18.6304 1.2103 1.7833 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 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 3 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 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 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 14 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7505 3016.4979 3032.3259 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7450 IR Inten -- 203.6950 36.2137 76.5045 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 14 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.16 -0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4155 3058.2811 3111.4335 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7265 54.7747 40.9710 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 -0.01 0.00 -0.09 4 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 -0.04 0.00 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.35 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3561 3163.3341 3182.8064 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0054 2.4065 29.6874 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 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 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 16 1 0.13 0.16 0.24 0.08 0.11 0.16 0.26 0.31 0.49 17 1 -0.13 0.16 -0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 18 1 0.09 -0.62 -0.03 -0.09 0.66 0.03 -0.04 0.31 0.02 19 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 1 -0.08 -0.62 0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6390 3240.2187 3259.6008 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2849 0.3590 8.2303 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 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 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 0.21 -0.43 0.51 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 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 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.886731806.363021945.87387 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 0.99910 0.92747 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.77 189.68 233.98 241.15 (Kelvin) 334.62 380.66 562.77 758.99 790.31 838.19 859.50 1008.58 1071.35 1123.98 1176.33 1177.47 1205.13 1222.07 1247.20 1332.10 1383.32 1383.72 1398.65 1450.48 1463.07 1474.68 1513.38 1542.86 1554.21 1599.03 1674.67 1708.78 1714.05 1724.90 1744.60 1775.34 1856.88 1877.63 1904.97 1971.54 2021.68 2100.11 2102.42 2134.52 2184.29 2214.29 2257.41 2263.88 2320.94 4268.49 4340.06 4362.84 4364.40 4400.18 4476.65 4547.04 4551.33 4579.34 4602.12 4661.95 4689.83 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 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= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.635 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 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 0.133153D-72 -72.875649 -167.802382 Total V=0 0.126483D+17 16.102031 37.076298 Vib (Bot) 0.279999D-86 -86.552844 -199.295287 Vib (Bot) 1 0.313253D+01 0.495896 1.141842 Vib (Bot) 2 0.184393D+01 0.265744 0.611899 Vib (Bot) 3 0.154565D+01 0.189112 0.435448 Vib (Bot) 4 0.124211D+01 0.094161 0.216814 Vib (Bot) 5 0.120331D+01 0.080378 0.185077 Vib (Bot) 6 0.845920D+00 -0.072671 -0.167331 Vib (Bot) 7 0.732470D+00 -0.135210 -0.311333 Vib (Bot) 8 0.458609D+00 -0.338558 -0.779558 Vib (Bot) 9 0.303867D+00 -0.517316 -1.191164 Vib (Bot) 10 0.285894D+00 -0.543795 -1.252134 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343641 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383776 Vib (V=0) 0.265972D+03 2.424836 5.583392 Vib (V=0) 1 0.367219D+01 0.564925 1.300787 Vib (V=0) 2 0.241052D+01 0.382110 0.879841 Vib (V=0) 3 0.212451D+01 0.327260 0.753543 Vib (V=0) 4 0.183897D+01 0.264575 0.609207 Vib (V=0) 5 0.180306D+01 0.256009 0.589483 Vib (V=0) 6 0.148264D+01 0.171035 0.393824 Vib (V=0) 7 0.138686D+01 0.142031 0.327039 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107596D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026931 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 0.645083D+06 5.809616 13.377134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002415 0.000010826 0.000001803 2 6 -0.000004861 0.000002363 -0.000001550 3 6 -0.000000463 0.000030662 0.000000758 4 8 0.000011405 -0.000027372 -0.000000038 5 1 0.000000266 0.000000747 0.000000821 6 1 0.000001498 0.000000047 0.000000509 7 1 0.000000529 0.000007059 0.000001822 8 8 -0.000004913 -0.000020759 0.000006283 9 1 -0.000000160 -0.000002365 0.000001010 10 6 -0.000002823 -0.000000888 0.000001848 11 6 -0.000001549 0.000001302 0.000002944 12 6 0.000001069 -0.000000228 -0.000002763 13 6 0.000000537 -0.000001304 -0.000000863 14 6 -0.000000507 0.000002457 -0.000000530 15 6 0.000002666 -0.000001848 -0.000006158 16 1 -0.000001738 0.000000203 0.000000629 17 1 -0.000002311 -0.000000194 0.000000378 18 1 0.000000255 -0.000000406 -0.000001198 19 1 0.000001170 -0.000000294 -0.000000709 20 1 0.000000474 0.000000317 -0.000001126 21 1 0.000001411 0.000000217 -0.000001477 22 1 0.000000420 -0.000000979 -0.000000659 23 1 0.000000038 0.000000437 -0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030662 RMS 0.000006199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021515 RMS 0.000002704 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01910 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 0.07201 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 --- 0.22024 0.23168 0.24435 0.26721 0.28154 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32657 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40532 Eigenvalues --- 0.42060 0.42958 0.43981 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D29 1 -0.54421 -0.54412 0.15998 -0.15997 -0.14213 D11 D59 D53 D67 D86 1 0.14211 -0.12529 0.12526 0.11900 -0.11899 Angle between quadratic step and forces= 81.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013475 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61425 R2 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R3 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R4 4.34856 0.00000 0.00000 -0.00024 -0.00024 4.34832 R5 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R6 2.63211 0.00001 0.00000 0.00001 0.00001 2.63212 R7 4.34794 0.00000 0.00000 0.00038 0.00038 4.34833 R8 2.68451 -0.00002 0.00000 -0.00011 -0.00011 2.68440 R9 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R10 2.68431 0.00002 0.00000 0.00009 0.00009 2.68440 R11 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R12 4.42180 0.00000 0.00000 0.00019 0.00019 4.42199 R13 4.42234 0.00000 0.00000 -0.00035 -0.00035 4.42199 R14 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A2 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A3 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A4 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A5 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A6 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A7 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A8 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A9 1.86846 0.00000 0.00000 -0.00007 -0.00007 1.86838 A10 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A11 1.54616 0.00000 0.00000 -0.00011 -0.00011 1.54605 A12 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A13 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A14 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A15 1.91215 0.00000 0.00000 0.00005 0.00005 1.91220 A16 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A17 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A18 1.91225 0.00000 0.00000 -0.00004 -0.00004 1.91220 A19 1.84720 0.00001 0.00000 0.00002 0.00002 1.84721 A20 1.81536 0.00000 0.00000 0.00005 0.00005 1.81541 A21 1.81536 0.00000 0.00000 0.00005 0.00005 1.81541 A22 1.84729 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A23 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A24 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A25 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A26 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A27 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A29 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A30 1.64404 0.00000 0.00000 -0.00011 -0.00011 1.64394 A31 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A32 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A33 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A34 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A37 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A38 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A39 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A40 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A43 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A45 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A46 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A47 1.69840 0.00000 0.00000 0.00009 0.00009 1.69849 A48 1.64386 0.00000 0.00000 0.00007 0.00007 1.64394 A49 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A50 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A51 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A52 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A53 1.77298 0.00000 0.00000 0.00013 0.00013 1.77312 A54 1.77326 0.00000 0.00000 -0.00014 -0.00014 1.77312 D1 -2.59228 0.00000 0.00000 -0.00011 -0.00011 -2.59240 D2 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D3 1.91786 0.00000 0.00000 0.00008 0.00008 1.91794 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D6 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D7 1.77296 0.00000 0.00000 -0.00011 -0.00011 1.77285 D8 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 0.18705 0.00000 0.00000 0.00012 0.00012 0.18717 D11 -2.47191 0.00000 0.00000 0.00017 0.00017 -2.47174 D12 2.16048 0.00000 0.00000 0.00017 0.00017 2.16065 D13 1.28027 0.00000 0.00000 0.00014 0.00014 1.28041 D14 -2.44539 0.00000 0.00000 0.00006 0.00006 -2.44533 D15 -0.64762 0.00000 0.00000 0.00005 0.00005 -0.64757 D16 0.99658 0.00000 0.00000 -0.00007 -0.00007 0.99651 D17 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D18 3.11072 0.00000 0.00000 -0.00006 -0.00006 3.11066 D19 -1.00140 0.00000 0.00000 -0.00005 -0.00005 -1.00145 D20 -3.12499 0.00000 0.00000 -0.00003 -0.00003 -3.12502 D21 1.11274 0.00000 0.00000 -0.00004 -0.00004 1.11270 D22 -3.03981 0.00000 0.00000 -0.00005 -0.00005 -3.03987 D23 1.11978 0.00000 0.00000 -0.00003 -0.00003 1.11975 D24 -0.92568 0.00000 0.00000 -0.00004 -0.00004 -0.92572 D25 -1.28067 0.00000 0.00000 0.00027 0.00027 -1.28041 D26 2.44525 0.00000 0.00000 0.00008 0.00008 2.44533 D27 0.64748 0.00000 0.00000 0.00009 0.00009 0.64757 D28 -0.18697 0.00000 0.00000 -0.00020 -0.00020 -0.18717 D29 2.47177 0.00000 0.00000 -0.00003 -0.00003 2.47174 D30 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D31 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D32 1.12710 0.00000 0.00000 -0.00004 -0.00004 1.12706 D33 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D34 3.03991 0.00000 0.00000 -0.00004 -0.00004 3.03987 D35 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D36 0.92578 0.00000 0.00000 -0.00005 -0.00005 0.92572 D37 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D38 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D39 -1.11265 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D40 1.78349 0.00000 0.00000 -0.00024 -0.00024 1.78325 D41 -0.30120 0.00000 0.00000 -0.00024 -0.00024 -0.30144 D42 -2.37583 0.00000 0.00000 -0.00021 -0.00021 -2.37603 D43 0.30117 0.00000 0.00000 0.00027 0.00027 0.30144 D44 -1.78353 0.00000 0.00000 0.00028 0.00028 -1.78325 D45 2.37574 0.00000 0.00000 0.00029 0.00029 2.37604 D46 0.34162 0.00000 0.00000 -0.00013 -0.00013 0.34149 D47 -0.34128 0.00000 0.00000 -0.00022 -0.00022 -0.34149 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D50 -2.89300 0.00000 0.00000 0.00002 0.00002 -2.89298 D51 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D52 -1.15231 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D53 0.58087 0.00000 0.00000 0.00009 0.00009 0.58096 D54 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D55 1.73976 0.00000 0.00000 -0.00007 -0.00007 1.73970 D56 -2.81025 0.00000 0.00000 0.00006 0.00006 -2.81018 D57 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D58 1.15241 0.00000 0.00000 -0.00006 -0.00006 1.15234 D59 -0.58104 0.00000 0.00000 0.00008 0.00008 -0.58096 D60 2.98730 0.00000 0.00000 -0.00006 -0.00006 2.98724 D61 -1.73960 0.00000 0.00000 -0.00009 -0.00009 -1.73970 D62 2.81013 0.00000 0.00000 0.00005 0.00005 2.81018 D63 0.09529 0.00000 0.00000 -0.00009 -0.00009 0.09520 D64 -1.21329 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D65 0.96165 0.00000 0.00000 -0.00012 -0.00012 0.96153 D66 2.96133 0.00000 0.00000 -0.00013 -0.00013 2.96120 D67 0.55072 0.00000 0.00000 -0.00024 -0.00024 0.55048 D68 2.72566 0.00000 0.00000 -0.00023 -0.00023 2.72543 D69 -1.55785 0.00000 0.00000 -0.00024 -0.00024 -1.55809 D70 -3.00524 0.00000 0.00000 -0.00010 -0.00010 -3.00534 D71 -0.83030 0.00000 0.00000 -0.00009 -0.00009 -0.83039 D72 1.16938 0.00000 0.00000 -0.00010 -0.00010 1.16928 D73 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D74 2.16699 0.00000 0.00000 0.00032 0.00032 2.16732 D75 -2.09766 0.00000 0.00000 0.00034 0.00034 -2.09732 D76 -2.16762 0.00000 0.00000 0.00030 0.00030 -2.16732 D77 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D78 2.01821 0.00000 0.00000 0.00034 0.00034 2.01855 D79 2.09701 0.00000 0.00000 0.00031 0.00031 2.09732 D80 -2.01889 0.00000 0.00000 0.00034 0.00034 -2.01855 D81 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D82 -0.61985 0.00000 0.00000 0.00005 0.00005 -0.61980 D83 1.57365 0.00000 0.00000 0.00005 0.00005 1.57371 D84 -2.64960 0.00000 0.00000 0.00004 0.00004 -2.64956 D85 1.21353 0.00000 0.00000 -0.00011 -0.00011 1.21342 D86 -0.55022 0.00000 0.00000 -0.00025 -0.00025 -0.55048 D87 3.00550 0.00000 0.00000 -0.00016 -0.00016 3.00534 D88 -0.96140 0.00000 0.00000 -0.00013 -0.00013 -0.96153 D89 -2.72516 0.00000 0.00000 -0.00026 -0.00026 -2.72543 D90 0.83057 0.00000 0.00000 -0.00018 -0.00018 0.83039 D91 -2.96106 0.00000 0.00000 -0.00014 -0.00014 -2.96120 D92 1.55837 0.00000 0.00000 -0.00028 -0.00028 1.55809 D93 -1.16909 0.00000 0.00000 -0.00019 -0.00019 -1.16928 D94 -1.57375 0.00000 0.00000 0.00004 0.00004 -1.57371 D95 0.61974 0.00000 0.00000 0.00005 0.00005 0.61980 D96 2.64952 0.00000 0.00000 0.00004 0.00004 2.64956 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.732612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3928 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4206 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1045 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0936 -DE/DX = 0.0 ! ! R12 R(5,20) 2.3399 -DE/DX = 0.0 ! ! R13 R(6,19) 2.3402 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.9534 -DE/DX = 0.0 ! ! A2 A(2,1,5) 127.2473 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0465 -DE/DX = 0.0 ! ! A4 A(4,1,5) 116.4613 -DE/DX = 0.0 ! ! A5 A(4,1,15) 102.2641 -DE/DX = 0.0 ! ! A6 A(5,1,15) 88.5822 -DE/DX = 0.0 ! ! A7 A(1,2,6) 127.2445 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.95 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0546 -DE/DX = 0.0 ! ! A10 A(6,2,8) 116.4608 -DE/DX = 0.0 ! ! A11 A(6,2,12) 88.5886 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2614 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.8912 -DE/DX = 0.0 ! ! A14 A(4,3,8) 107.2932 -DE/DX = 0.0 ! ! A15 A(4,3,9) 109.5582 -DE/DX = 0.0 ! ! A16 A(7,3,8) 109.8894 -DE/DX = 0.0 ! ! A17 A(7,3,9) 110.5832 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.5637 -DE/DX = 0.0 ! ! A19 A(1,4,3) 105.8366 -DE/DX = 0.0 ! ! A20 A(1,5,20) 104.0125 -DE/DX = 0.0 ! ! A21 A(2,6,19) 104.0125 -DE/DX = 0.0 ! ! A22 A(2,8,3) 105.8417 -DE/DX = 0.0 ! ! A23 A(11,10,15) 118.5421 -DE/DX = 0.0 ! ! A24 A(11,10,16) 119.7623 -DE/DX = 0.0 ! ! A25 A(15,10,16) 120.1302 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.5401 -DE/DX = 0.0 ! ! A27 A(10,11,17) 119.7624 -DE/DX = 0.0 ! ! A28 A(12,11,17) 120.1313 -DE/DX = 0.0 ! ! A29 A(2,12,11) 97.3185 -DE/DX = 0.0 ! ! A30 A(2,12,13) 94.1967 -DE/DX = 0.0 ! ! A31 A(2,12,18) 99.4794 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.667 -DE/DX = 0.0 ! ! A33 A(11,12,18) 118.9996 -DE/DX = 0.0 ! ! A34 A(13,12,18) 115.9484 -DE/DX = 0.0 ! ! A35 A(12,13,14) 112.8253 -DE/DX = 0.0 ! ! A36 A(12,13,19) 110.1651 -DE/DX = 0.0 ! ! A37 A(12,13,23) 108.0573 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.9623 -DE/DX = 0.0 ! ! A39 A(14,13,23) 109.1847 -DE/DX = 0.0 ! ! A40 A(19,13,23) 105.3243 -DE/DX = 0.0 ! ! A41 A(13,14,15) 112.8254 -DE/DX = 0.0 ! ! A42 A(13,14,20) 110.9628 -DE/DX = 0.0 ! ! A43 A(13,14,22) 109.1847 -DE/DX = 0.0 ! ! A44 A(15,14,20) 110.1638 -DE/DX = 0.0 ! ! A45 A(15,14,22) 108.0595 -DE/DX = 0.0 ! ! A46 A(20,14,22) 105.3229 -DE/DX = 0.0 ! ! A47 A(1,15,10) 97.3114 -DE/DX = 0.0 ! ! A48 A(1,15,14) 94.1863 -DE/DX = 0.0 ! ! A49 A(1,15,21) 99.4851 -DE/DX = 0.0 ! ! A50 A(10,15,14) 120.6715 -DE/DX = 0.0 ! ! A51 A(10,15,21) 119.0003 -DE/DX = 0.0 ! ! A52 A(14,15,21) 115.9482 -DE/DX = 0.0 ! ! A53 A(6,19,13) 101.5845 -DE/DX = 0.0 ! ! A54 A(5,20,14) 101.6002 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -148.5269 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.0036 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 109.8855 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0096 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 148.5329 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -101.5779 -DE/DX = 0.0 ! ! D7 D(15,1,2,6) 101.5831 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8935 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.0044 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 10.7172 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -141.6298 -DE/DX = 0.0 ! ! D12 D(15,1,4,3) 123.7864 -DE/DX = 0.0 ! ! D13 D(2,1,5,20) 73.3542 -DE/DX = 0.0 ! ! D14 D(4,1,5,20) -140.1107 -DE/DX = 0.0 ! ! D15 D(15,1,5,20) -37.106 -DE/DX = 0.0 ! ! D16 D(2,1,15,10) 57.0998 -DE/DX = 0.0 ! ! D17 D(2,1,15,14) -64.5727 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 178.231 -DE/DX = 0.0 ! ! D19 D(4,1,15,10) -57.3761 -DE/DX = 0.0 ! ! D20 D(4,1,15,14) -179.0486 -DE/DX = 0.0 ! ! D21 D(4,1,15,21) 63.7552 -DE/DX = 0.0 ! ! D22 D(5,1,15,10) -174.1685 -DE/DX = 0.0 ! ! D23 D(5,1,15,14) 64.1589 -DE/DX = 0.0 ! ! D24 D(5,1,15,21) -53.0373 -DE/DX = 0.0 ! ! D25 D(1,2,6,19) -73.3773 -DE/DX = 0.0 ! ! D26 D(8,2,6,19) 140.1025 -DE/DX = 0.0 ! ! D27 D(12,2,6,19) 37.0977 -DE/DX = 0.0 ! ! D28 D(1,2,8,3) -10.7126 -DE/DX = 0.0 ! ! D29 D(6,2,8,3) 141.6222 -DE/DX = 0.0 ! ! D30 D(12,2,8,3) -123.7884 -DE/DX = 0.0 ! ! D31 D(1,2,12,11) -57.0931 -DE/DX = 0.0 ! ! D32 D(1,2,12,13) 64.5781 -DE/DX = 0.0 ! ! D33 D(1,2,12,18) -178.2242 -DE/DX = 0.0 ! ! D34 D(6,2,12,11) 174.174 -DE/DX = 0.0 ! ! D35 D(6,2,12,13) -64.1548 -DE/DX = 0.0 ! ! D36 D(6,2,12,18) 53.043 -DE/DX = 0.0 ! ! D37 D(8,2,12,11) 57.3809 -DE/DX = 0.0 ! ! D38 D(8,2,12,13) 179.0521 -DE/DX = 0.0 ! ! D39 D(8,2,12,18) -63.7501 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 102.1863 -DE/DX = 0.0 ! ! D41 D(8,3,4,1) -17.2573 -DE/DX = 0.0 ! ! D42 D(9,3,4,1) -136.1249 -DE/DX = 0.0 ! ! D43 D(4,3,8,2) 17.2558 -DE/DX = 0.0 ! ! D44 D(7,3,8,2) -102.1889 -DE/DX = 0.0 ! ! D45 D(9,3,8,2) 136.1199 -DE/DX = 0.0 ! ! D46 D(1,5,20,14) 19.5735 -DE/DX = 0.0 ! ! D47 D(2,6,19,13) -19.5537 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) 0.0004 -DE/DX = 0.0 ! ! D49 D(15,10,11,17) 165.7547 -DE/DX = 0.0 ! ! D50 D(16,10,11,12) -165.7568 -DE/DX = 0.0 ! ! D51 D(16,10,11,17) -0.0025 -DE/DX = 0.0 ! ! D52 D(11,10,15,1) -66.0222 -DE/DX = 0.0 ! ! D53 D(11,10,15,14) 33.2813 -DE/DX = 0.0 ! ! D54 D(11,10,15,21) -171.1565 -DE/DX = 0.0 ! ! D55 D(16,10,15,1) 99.681 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -161.0154 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) -5.4532 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) 66.0282 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) -33.2911 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 171.1598 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) -99.672 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) 161.0088 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 5.4596 -DE/DX = 0.0 ! ! D64 D(2,12,13,14) -69.5162 -DE/DX = 0.0 ! ! D65 D(2,12,13,19) 55.0987 -DE/DX = 0.0 ! ! D66 D(2,12,13,23) 169.6717 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 31.5537 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) 156.1686 -DE/DX = 0.0 ! ! D69 D(11,12,13,23) -89.2583 -DE/DX = 0.0 ! ! D70 D(18,12,13,14) -172.1874 -DE/DX = 0.0 ! ! D71 D(18,12,13,19) -47.5725 -DE/DX = 0.0 ! ! D72 D(18,12,13,23) 67.0005 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0173 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 124.1595 -DE/DX = 0.0 ! ! D75 D(12,13,14,22) -120.1868 -DE/DX = 0.0 ! ! D76 D(19,13,14,15) -124.1953 -DE/DX = 0.0 ! ! D77 D(19,13,14,20) -0.0185 -DE/DX = 0.0 ! ! D78 D(19,13,14,22) 115.6351 -DE/DX = 0.0 ! ! D79 D(23,13,14,15) 120.1496 -DE/DX = 0.0 ! ! D80 D(23,13,14,20) -115.6737 -DE/DX = 0.0 ! ! D81 D(23,13,14,22) -0.02 -DE/DX = 0.0 ! ! D82 D(12,13,19,6) -35.5147 -DE/DX = 0.0 ! ! D83 D(14,13,19,6) 90.1638 -DE/DX = 0.0 ! ! D84 D(23,13,19,6) -151.811 -DE/DX = 0.0 ! ! D85 D(13,14,15,1) 69.5304 -DE/DX = 0.0 ! ! D86 D(13,14,15,10) -31.5256 -DE/DX = 0.0 ! ! D87 D(13,14,15,21) 172.2027 -DE/DX = 0.0 ! ! D88 D(20,14,15,1) -55.0842 -DE/DX = 0.0 ! ! D89 D(20,14,15,10) -156.1402 -DE/DX = 0.0 ! ! D90 D(20,14,15,21) 47.5881 -DE/DX = 0.0 ! ! D91 D(22,14,15,1) -169.6561 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 89.2879 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) -66.9838 -DE/DX = 0.0 ! ! D94 D(13,14,20,5) -90.1691 -DE/DX = 0.0 ! ! D95 D(15,14,20,5) 35.5088 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 11:36:40 2016.