Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6768. 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 29-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc 115_2b31pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=101,11=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=101,11=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 -0.81315 0.70515 1.46657 C -1.10105 1.36595 0.28613 C -2.08256 0.77884 -0.70644 C -2.08241 -0.77828 -0.70708 C -1.10166 -1.36599 0.2859 C -0.81356 -0.70549 1.46648 H -3.08601 1.13949 -0.44522 H -0.96245 2.44428 0.23827 H -0.37244 1.24483 2.30001 H -3.08607 -1.13936 -0.44729 H -1.88434 -1.17102 -1.71258 H -0.96356 -2.44438 0.23773 H -0.37302 -1.24549 2.2998 H -1.88563 1.17242 -1.71182 C 0.75427 -0.6921 -0.88875 O 1.79729 -1.14407 -0.0839 C 2.58785 0.0001 0.20748 C 0.75422 0.69181 -0.8889 H 0.44637 -1.34374 -1.69432 H 2.85646 0.0002 1.2678 H 3.4961 0.00009 -0.42147 H 0.4465 1.34324 -1.69471 O 1.79726 1.14401 -0.08416 Add virtual bond connecting atoms C15 and C5 Dist= 4.34D+00. Add virtual bond connecting atoms C18 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.42D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.2972 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5571 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5144 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.2975 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.3372 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.3384 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0809 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4208 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.0809 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.532 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1253 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 119.7987 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6031 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9756 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.3677 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9687 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 94.2676 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 99.5219 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.824 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 108.005 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.1876 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.1902 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9914 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.3181 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8231 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1913 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 110.9926 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0152 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.1809 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 105.3131 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6145 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 115.9595 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 94.2484 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 118.9834 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.3578 calculate D2E/DX2 analytically ! ! A27 A(12,5,15) 99.527 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5325 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 119.797 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 120.1228 calculate D2E/DX2 analytically ! ! A31 A(4,11,19) 101.4937 calculate D2E/DX2 analytically ! ! A32 A(3,14,22) 101.4465 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 102.375 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 107.0585 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 88.516 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.9406 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 116.6364 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 127.0691 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 105.8928 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 109.603 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 109.9164 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 107.2557 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.4861 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 109.6064 calculate D2E/DX2 analytically ! ! A45 A(21,17,23) 109.9139 calculate D2E/DX2 analytically ! ! A46 A(2,18,15) 107.0635 calculate D2E/DX2 analytically ! ! A47 A(2,18,22) 88.5416 calculate D2E/DX2 analytically ! ! A48 A(2,18,23) 102.356 calculate D2E/DX2 analytically ! ! A49 A(15,18,22) 127.0671 calculate D2E/DX2 analytically ! ! A50 A(15,18,23) 108.9401 calculate D2E/DX2 analytically ! ! A51 A(22,18,23) 116.6307 calculate D2E/DX2 analytically ! ! A52 A(11,19,15) 104.2011 calculate D2E/DX2 analytically ! ! A53 A(14,22,18) 104.2021 calculate D2E/DX2 analytically ! ! A54 A(17,23,18) 105.8963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.4281 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1961 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -65.9911 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -160.7667 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -5.3908 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,18) 99.8141 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0088 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 165.8441 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) -165.844 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -0.0087 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.7077 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 89.0744 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.377 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.2112 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -67.0066 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.542 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,4) 69.4517 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,7) -169.7661 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,14) -55.2175 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,15) 57.0631 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,22) -174.4092 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,23) -57.4446 calculate D2E/DX2 analytically ! ! D23 D(3,2,18,15) -64.565 calculate D2E/DX2 analytically ! ! D24 D(3,2,18,22) 63.9628 calculate D2E/DX2 analytically ! ! D25 D(3,2,18,23) -179.0727 calculate D2E/DX2 analytically ! ! D26 D(8,2,18,15) 178.1931 calculate D2E/DX2 analytically ! ! D27 D(8,2,18,22) -53.2791 calculate D2E/DX2 analytically ! ! D28 D(8,2,18,23) 63.6854 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0515 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1682 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -124.1691 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) -120.0521 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) 0.0646 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,11) 115.7272 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.2806 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6028 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,11) 0.0599 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,22) 35.598 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,22) -90.1164 calculate D2E/DX2 analytically ! ! D40 D(7,3,14,22) 151.8406 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 31.6288 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) -172.2629 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -69.5092 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -89.1612 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,12) 66.9471 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.7008 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,6) 156.2941 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,12) -47.5976 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,15) 55.156 calculate D2E/DX2 analytically ! ! D50 D(3,4,11,19) 90.1637 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,19) -35.5456 calculate D2E/DX2 analytically ! ! D52 D(10,4,11,19) -151.7942 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.4143 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,13) 160.7979 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,1) 171.1857 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,13) 5.3979 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 65.9786 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,13) -99.8092 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,16) 179.0497 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,18) 64.535 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,19) -63.9843 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,16) 57.4154 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,18) -57.0992 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,19) 174.3814 calculate D2E/DX2 analytically ! ! D65 D(12,5,15,16) -63.7214 calculate D2E/DX2 analytically ! ! D66 D(12,5,15,18) -178.2361 calculate D2E/DX2 analytically ! ! D67 D(12,5,15,19) 53.2446 calculate D2E/DX2 analytically ! ! D68 D(4,11,19,15) -19.4104 calculate D2E/DX2 analytically ! ! D69 D(3,14,22,18) 19.3181 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,17) -123.7632 calculate D2E/DX2 analytically ! ! D71 D(18,15,16,17) -10.6336 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,17) 141.6262 calculate D2E/DX2 analytically ! ! D73 D(5,15,18,2) 0.0214 calculate D2E/DX2 analytically ! ! D74 D(5,15,18,22) -101.4277 calculate D2E/DX2 analytically ! ! D75 D(5,15,18,23) 110.0191 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,2) -109.996 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,22) 148.5549 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,23) 0.0017 calculate D2E/DX2 analytically ! ! D79 D(19,15,18,2) 101.4331 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,22) -0.016 calculate D2E/DX2 analytically ! ! D81 D(19,15,18,23) -148.5693 calculate D2E/DX2 analytically ! ! D82 D(5,15,19,11) 37.0409 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,11) 140.1521 calculate D2E/DX2 analytically ! ! D84 D(18,15,19,11) -73.3363 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,20) 136.0373 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,21) -102.3494 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,23) 17.1156 calculate D2E/DX2 analytically ! ! D88 D(16,17,23,18) -17.1148 calculate D2E/DX2 analytically ! ! D89 D(20,17,23,18) -136.0343 calculate D2E/DX2 analytically ! ! D90 D(21,17,23,18) 102.3518 calculate D2E/DX2 analytically ! ! D91 D(2,18,22,14) -36.996 calculate D2E/DX2 analytically ! ! D92 D(15,18,22,14) 73.4074 calculate D2E/DX2 analytically ! ! D93 D(23,18,22,14) -140.0984 calculate D2E/DX2 analytically ! ! D94 D(2,18,23,17) 123.7581 calculate D2E/DX2 analytically ! ! D95 D(15,18,23,17) 10.6321 calculate D2E/DX2 analytically ! ! D96 D(22,18,23,17) -141.6132 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 -0.813150 0.705153 1.466567 2 6 0 -1.101050 1.365947 0.286134 3 6 0 -2.082564 0.778836 -0.706441 4 6 0 -2.082408 -0.778279 -0.707082 5 6 0 -1.101664 -1.365989 0.285896 6 6 0 -0.813558 -0.705487 1.466478 7 1 0 -3.086010 1.139486 -0.445222 8 1 0 -0.962447 2.444283 0.238266 9 1 0 -0.372435 1.244827 2.300008 10 1 0 -3.086067 -1.139364 -0.447293 11 1 0 -1.884343 -1.171021 -1.712577 12 1 0 -0.963559 -2.444378 0.237726 13 1 0 -0.373021 -1.245494 2.299800 14 1 0 -1.885629 1.172419 -1.711819 15 6 0 0.754265 -0.692095 -0.888750 16 8 0 1.797294 -1.144072 -0.083901 17 6 0 2.587846 0.000096 0.207484 18 6 0 0.754222 0.691806 -0.888897 19 1 0 0.446371 -1.343744 -1.694319 20 1 0 2.856462 0.000204 1.267796 21 1 0 3.496096 0.000086 -0.421468 22 1 0 0.446504 1.343236 -1.694714 23 8 0 1.797261 1.144013 -0.084164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.517698 1.514356 0.000000 4 C 2.921701 2.558759 1.557115 0.000000 5 C 2.401427 2.731936 2.558744 1.514354 0.000000 6 C 1.410640 2.401396 2.921501 2.517865 1.383128 7 H 3.001579 2.127494 1.097820 2.180278 3.278653 8 H 2.134382 1.088260 2.218298 3.540184 3.813112 9 H 1.086325 2.145050 3.490046 4.007438 3.377097 10 H 3.497321 3.279450 2.180291 1.097818 2.127623 11 H 3.843753 3.323342 2.203076 1.097495 2.155109 12 H 3.384113 3.813112 3.540160 2.218191 1.088263 13 H 2.166337 3.377055 4.007235 3.490220 2.145052 14 H 3.386840 2.155188 1.097486 2.203053 3.324001 15 C 3.155410 3.009665 3.200699 2.843791 2.297477 16 O 3.554997 3.851950 4.374749 3.946422 2.930862 17 C 3.694478 3.934424 4.822284 4.822196 3.935076 18 C 2.829319 2.297215 2.843979 3.200106 3.009813 19 H 3.971847 3.695826 3.446268 2.772925 2.513595 20 H 3.741993 4.300095 5.375673 5.375743 4.300857 21 H 4.757247 4.847683 5.639956 5.639781 4.848291 22 H 3.462308 2.513801 2.773340 3.445524 3.695882 23 O 3.067835 2.930287 3.946343 4.374365 3.852379 6 7 8 9 10 6 C 0.000000 7 H 3.496078 0.000000 8 H 3.384040 2.584409 0.000000 9 H 2.166353 3.861460 2.457151 0.000000 10 H 3.002510 2.278851 4.221644 4.538263 0.000000 11 H 3.386694 2.896314 4.210238 4.921689 1.745304 12 H 2.134496 4.220817 4.888661 4.267630 2.584057 13 H 1.086327 4.536914 4.267529 2.490321 3.862435 14 H 3.844143 1.745356 2.504543 4.288328 2.895586 15 C 2.829372 4.277747 3.748884 3.897345 3.891412 16 O 3.067993 5.402948 4.538310 4.012180 4.896865 17 C 3.694924 5.823820 4.310403 3.832920 5.824121 18 C 3.155654 3.891612 2.699745 3.426996 4.277384 19 H 3.461998 4.494929 4.479822 4.829678 3.751661 20 H 3.742529 6.288511 4.649464 3.611139 6.289181 21 H 4.757656 6.680039 5.127178 4.890945 6.680111 22 H 3.972173 3.752519 2.633222 4.078989 4.494265 23 O 3.555491 4.896603 3.067679 3.225216 5.403014 11 12 13 14 15 11 H 0.000000 12 H 2.504588 0.000000 13 H 4.288218 2.457276 0.000000 14 H 2.343440 4.210957 4.922131 0.000000 15 C 2.805408 2.700067 3.426934 3.335101 0.000000 16 O 4.025887 3.068640 3.225304 4.645446 1.392830 17 C 5.005859 4.311478 3.833538 5.006999 2.245635 18 C 3.333256 3.749093 3.897640 2.806600 1.383901 19 H 2.337177 2.632887 4.078485 3.430686 1.080919 20 H 5.720981 4.650762 3.611974 5.721855 3.090178 21 H 5.655756 5.128203 4.891506 5.657061 2.866200 22 H 3.428506 4.479802 4.830040 2.338443 2.210626 23 O 4.643847 4.538975 4.012873 4.026630 2.259755 16 17 18 19 20 16 O 0.000000 17 C 1.420915 0.000000 18 C 2.259749 2.245594 0.000000 19 H 2.111471 3.163649 2.210643 0.000000 20 H 2.063562 1.093808 3.090154 4.048316 0.000000 21 H 2.075808 1.104762 2.866154 3.567471 1.806307 22 H 3.256694 3.163499 1.080922 2.686980 4.048222 23 O 2.288085 1.420785 1.392845 3.256753 2.063493 21 22 23 21 H 0.000000 22 H 3.567242 0.000000 23 O 2.075665 2.111423 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 0.813150 -0.705153 1.466567 2 6 0 1.101050 -1.365947 0.286134 3 6 0 2.082564 -0.778836 -0.706441 4 6 0 2.082408 0.778279 -0.707082 5 6 0 1.101664 1.365989 0.285896 6 6 0 0.813558 0.705487 1.466478 7 1 0 3.086010 -1.139486 -0.445222 8 1 0 0.962447 -2.444283 0.238266 9 1 0 0.372435 -1.244827 2.300008 10 1 0 3.086067 1.139364 -0.447293 11 1 0 1.884343 1.171021 -1.712577 12 1 0 0.963559 2.444378 0.237726 13 1 0 0.373021 1.245494 2.299800 14 1 0 1.885629 -1.172419 -1.711819 15 6 0 -0.754265 0.692095 -0.888750 16 8 0 -1.797294 1.144072 -0.083901 17 6 0 -2.587846 -0.000096 0.207484 18 6 0 -0.754222 -0.691806 -0.888897 19 1 0 -0.446371 1.343744 -1.694319 20 1 0 -2.856462 -0.000204 1.267796 21 1 0 -3.496096 -0.000086 -0.421468 22 1 0 -0.446504 -1.343236 -1.694714 23 8 0 -1.797261 -1.144013 -0.084164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547686 0.9995431 0.9277923 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536630699353 -1.332546159441 2.771410031619 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 1.536630699353 -1.332546159441 2.771410031619 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 1.536630699353 -1.332546159441 2.771410031619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536630699353 -1.332546159441 2.771410031619 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.080682840434 -2.581265855175 0.540714943398 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.080682840434 -2.581265855175 0.540714943398 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.080682840434 -2.581265855175 0.540714943398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.080682840434 -2.581265855175 0.540714943398 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935475507201 -1.471786874252 -1.334979972951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.935475507201 -1.471786874252 -1.334979972951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.935475507201 -1.471786874252 -1.334979972951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935475507201 -1.471786874252 -1.334979972951 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935180739562 1.470734033159 -1.336191287402 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935180739562 1.470734033159 -1.336191287402 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935180739562 1.470734033159 -1.336191287402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935180739562 1.470734033159 -1.336191287402 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.081843184277 2.581344997384 0.540265188578 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.081843184277 2.581344997384 0.540265188578 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.081843184277 2.581344997384 0.540265188578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.081843184277 2.581344997384 0.540265188578 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537401734464 1.333177112645 2.771241845993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537401734464 1.333177112645 2.771241845993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537401734464 1.333177112645 2.771241845993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537401734464 1.333177112645 2.771241845993 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.831713629477 -2.153316623176 -0.841347602245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.831713629477 -2.153316623176 -0.841347602245 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 5.831713629477 -2.153316623176 -0.841347602245 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 1.818761108713 -4.619025571768 0.450257532869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 1.818761108713 -4.619025571768 0.450257532869 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 1.818761108713 -4.619025571768 0.450257532869 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.703800036426 -2.352382212092 4.346385269537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.703800036426 -2.352382212092 4.346385269537 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.703800036426 -2.352382212092 4.346385269537 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.831821387240 2.153085774749 -0.845261225066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.831821387240 2.153085774749 -0.845261225066 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.831821387240 2.153085774749 -0.845261225066 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.560892140527 2.212908857811 -3.236301465388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.560892140527 2.212908857811 -3.236301465388 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.560892140527 2.212908857811 -3.236301465388 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 1.820862577220 4.619204874729 0.449237080757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 1.820862577220 4.619204874729 0.449237080757 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 1.820862577220 4.619204874729 0.449237080757 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.704907463339 2.353642460871 4.345992206501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.704907463339 2.353642460871 4.345992206501 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.704907463339 2.353642460871 4.345992206501 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.563322283730 -2.215550951063 -3.234869052979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.563322283730 -2.215550951063 -3.234869052979 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.563322283730 -2.215550951063 -3.234869052979 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.425354360630 1.307869930114 -1.679494054511 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 132 - 135 -1.425354360630 1.307869930114 -1.679494054511 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 136 - 139 -1.425354360630 1.307869930114 -1.679494054511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.425354360630 1.307869930114 -1.679494054511 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 -3.396393510685 2.161982698329 -0.158549866184 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 -3.396393510685 2.161982698329 -0.158549866184 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 -3.396393510685 2.161982698329 -0.158549866184 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 -3.396393510685 2.161982698329 -0.158549866184 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.890320306267 -0.000181456635 0.392087983047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 -4.890320306267 -0.000181456635 0.392087983047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 -4.890320306267 -0.000181456635 0.392087983047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.890320306267 -0.000181456635 0.392087983047 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 61 S 6 bf 176 - 176 -1.425273128746 -1.307323954914 -1.679771844253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 62 SP 3 bf 177 - 180 -1.425273128746 -1.307323954914 -1.679771844253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 63 SP 1 bf 181 - 184 -1.425273128746 -1.307323954914 -1.679771844253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 64 D 1 bf 185 - 190 -1.425273128746 -1.307323954914 -1.679771844253 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 65 S 3 bf 191 - 191 -0.843519010268 2.539308069022 -3.201798845654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 66 S 1 bf 192 - 192 -0.843519010268 2.539308069022 -3.201798845654 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 67 P 1 bf 193 - 195 -0.843519010268 2.539308069022 -3.201798845654 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 -5.397930981180 -0.000385541945 2.395787278459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 -5.397930981180 -0.000385541945 2.395787278459 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 -5.397930981180 -0.000385541945 2.395787278459 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -6.606664066460 -0.000162542087 -0.796459047684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -6.606664066460 -0.000162542087 -0.796459047684 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -6.606664066460 -0.000162542087 -0.796459047684 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 74 S 3 bf 206 - 206 -0.843770394986 -2.538348255516 -3.202545287476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 75 S 1 bf 207 - 207 -0.843770394986 -2.538348255516 -3.202545287476 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 76 P 1 bf 208 - 210 -0.843770394986 -2.538348255516 -3.202545287476 0.1100000000D+01 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.396331193272 -2.161871320435 -0.159046864157 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.396331193272 -2.161871320435 -0.159046864157 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.396331193272 -2.161871320435 -0.159046864157 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.396331193272 -2.161871320435 -0.159046864157 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2923737732 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.508383881 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.74D-07 8.96D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.61D-10 2.45D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.12D-13 8.35D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.91D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 389 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18528 -10.16932 Alpha occ. eigenvalues -- -10.16882 -1.10233 -1.00662 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47022 Alpha occ. eigenvalues -- -0.45282 -0.45079 -0.43964 -0.40882 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35100 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00519 0.01463 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21187 0.24220 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31536 0.32650 0.37444 0.43294 Alpha virt. eigenvalues -- 0.46834 0.47944 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56818 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64312 0.64991 Alpha virt. eigenvalues -- 0.67848 0.68526 0.71909 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75663 0.79308 0.80003 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83400 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87825 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96258 0.97253 1.00719 Alpha virt. eigenvalues -- 1.03542 1.05393 1.10862 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13932 1.17504 1.18897 1.24359 1.26856 Alpha virt. eigenvalues -- 1.29163 1.29976 1.35122 1.35532 1.39204 Alpha virt. eigenvalues -- 1.41893 1.43947 1.46726 1.52502 1.53458 Alpha virt. eigenvalues -- 1.58713 1.61229 1.63179 1.67229 1.69161 Alpha virt. eigenvalues -- 1.69288 1.72603 1.75015 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84840 1.87499 1.87892 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92900 1.92921 1.94405 1.94939 1.96437 Alpha virt. eigenvalues -- 1.97910 2.00680 2.00978 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05552 2.08377 2.10161 2.14052 2.17034 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24960 2.26374 2.27698 Alpha virt. eigenvalues -- 2.29993 2.32018 2.33737 2.36657 2.37548 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42924 2.45242 2.45486 Alpha virt. eigenvalues -- 2.47735 2.48473 2.49922 2.53073 2.54301 Alpha virt. eigenvalues -- 2.55445 2.55599 2.58407 2.59133 2.59523 Alpha virt. eigenvalues -- 2.61310 2.62669 2.65633 2.70683 2.73185 Alpha virt. eigenvalues -- 2.74074 2.74497 2.76872 2.77477 2.77825 Alpha virt. eigenvalues -- 2.78805 2.85035 2.86853 2.89117 2.92685 Alpha virt. eigenvalues -- 2.96292 2.98240 3.05993 3.08743 3.13859 Alpha virt. eigenvalues -- 3.23254 3.24278 3.25490 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33201 3.35736 3.40857 3.41620 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64615 3.76094 4.06092 4.19341 Alpha virt. eigenvalues -- 4.25306 4.38482 4.40767 4.48633 4.50536 Alpha virt. eigenvalues -- 4.58257 4.69349 4.78008 5.04300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23723 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00022 -0.00033 3 2PX 0.00002 -0.00007 0.00004 0.00010 0.00005 4 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 6 3S 0.00073 -0.00060 0.00061 0.00019 0.00044 7 3PX -0.00008 0.00008 -0.00005 -0.00014 -0.00042 8 3PY 0.00022 -0.00020 -0.00014 0.00020 0.00129 9 3PZ -0.00020 0.00025 -0.00014 -0.00013 0.00061 10 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 11 4YY -0.00002 0.00005 0.00000 -0.00014 -0.00015 12 4ZZ -0.00002 0.00004 0.00001 -0.00017 -0.00014 13 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 14 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00002 15 4YZ 0.00000 0.00001 -0.00001 0.00006 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 17 2S 0.00003 -0.00014 0.00008 -0.00039 -0.00096 18 2PX 0.00000 -0.00005 -0.00004 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00039 0.00099 -0.00056 0.00139 0.00430 22 3PX 0.00005 0.00016 0.00021 -0.00081 -0.00127 23 3PY -0.00018 0.00038 -0.00039 0.00029 0.00142 24 3PZ -0.00003 -0.00037 -0.00034 -0.00003 0.00039 25 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00004 -0.00022 -0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 28 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 29 4XZ 0.00001 -0.00001 0.00002 0.00009 0.00010 30 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 31 3 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 32 2S -0.00006 0.00013 -0.00004 -0.00009 -0.00009 33 2PX 0.00002 0.00000 0.00004 0.00011 0.00014 34 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00002 35 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 36 3S 0.00044 -0.00095 -0.00002 0.00023 -0.00042 37 3PX -0.00028 0.00046 -0.00023 -0.00035 -0.00049 38 3PY 0.00019 -0.00003 0.00020 -0.00005 -0.00021 39 3PZ 0.00004 -0.00018 0.00006 -0.00031 -0.00054 40 4XX -0.00002 0.00002 -0.00003 -0.00008 -0.00009 41 4YY 0.00000 0.00003 -0.00004 -0.00005 -0.00005 42 4ZZ -0.00001 0.00003 -0.00003 -0.00002 -0.00005 43 4XY -0.00001 -0.00001 0.00001 0.00005 0.00000 44 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00000 45 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 47 2S 0.00014 -0.00001 -0.00004 -0.00009 0.00009 48 2PX -0.00001 0.00002 0.00004 0.00011 -0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 50 2PZ -0.00003 0.00000 0.00001 0.00004 0.00002 51 3S -0.00105 0.00010 -0.00002 0.00024 0.00042 52 3PX 0.00053 -0.00011 -0.00023 -0.00036 0.00048 53 3PY 0.00010 -0.00017 -0.00020 0.00005 -0.00021 54 3PZ -0.00018 -0.00002 0.00006 -0.00031 0.00054 55 4XX 0.00002 -0.00001 -0.00003 -0.00008 0.00009 56 4YY 0.00003 0.00001 -0.00004 -0.00005 0.00005 57 4ZZ 0.00003 0.00000 -0.00003 -0.00002 0.00005 58 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 59 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00000 60 4YZ -0.00001 0.00000 -0.00001 0.00001 -0.00005 61 5 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00026 62 2S -0.00014 -0.00002 0.00007 -0.00039 0.00096 63 2PX -0.00004 -0.00002 -0.00004 0.00007 -0.00005 64 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 65 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 66 3S 0.00106 -0.00004 -0.00055 0.00139 -0.00430 67 3PX 0.00013 0.00010 0.00021 -0.00081 0.00127 68 3PY -0.00042 0.00004 0.00039 -0.00029 0.00142 69 3PZ -0.00033 -0.00015 -0.00034 -0.00002 -0.00039 70 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 71 4YY -0.00001 -0.00002 0.00004 -0.00022 0.00034 72 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 73 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 74 4XZ -0.00001 0.00001 0.00002 0.00009 -0.00010 75 4YZ 0.00002 0.00001 0.00001 0.00000 -0.00001 76 6 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 77 2S 0.00007 -0.00003 -0.00003 -0.00022 0.00033 78 2PX -0.00007 0.00000 0.00004 0.00010 -0.00005 79 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 80 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 81 3S -0.00081 0.00048 0.00061 0.00019 -0.00044 82 3PX 0.00010 -0.00004 -0.00005 -0.00014 0.00042 83 3PY 0.00027 -0.00014 0.00014 -0.00020 0.00129 84 3PZ 0.00030 -0.00011 -0.00014 -0.00013 -0.00061 85 4XX 0.00008 -0.00001 -0.00003 -0.00016 0.00016 86 4YY 0.00006 0.00000 0.00000 -0.00014 0.00015 87 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 88 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 89 4XZ 0.00002 0.00000 -0.00002 0.00004 -0.00002 90 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 91 7 H 1S 0.00001 0.00001 0.00003 0.00002 0.00007 92 2S 0.00009 -0.00009 0.00013 0.00036 0.00045 93 3PX 0.00000 0.00000 -0.00001 -0.00005 -0.00005 94 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 95 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00002 96 8 H 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00007 97 2S -0.00002 0.00006 -0.00013 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0.515956 2 C 0.559811 4.967534 0.370062 -0.037155 -0.024126 -0.045038 3 C -0.029269 0.370062 4.967730 0.332939 -0.037176 -0.028517 4 C -0.028534 -0.037155 0.332939 4.967738 0.370092 -0.029265 5 C -0.045030 -0.024126 -0.037176 0.370092 4.967496 0.559850 6 C 0.515956 -0.045038 -0.028517 -0.029265 0.559850 4.818106 7 H -0.005964 -0.035084 0.378319 -0.035258 0.002358 0.001872 8 H -0.037078 0.372390 -0.051637 0.005274 0.000183 0.007073 9 H 0.376928 -0.047155 0.005446 -0.000059 0.005743 -0.048272 10 H 0.001865 0.002368 -0.035253 0.378313 -0.035065 -0.005947 11 H 0.000903 0.001755 -0.029225 0.365174 -0.037332 0.003699 12 H 0.007071 0.000183 0.005275 -0.051651 0.372387 -0.037068 13 H -0.048276 0.005745 -0.000059 0.005447 -0.047152 0.376925 14 H 0.003704 -0.037299 0.365193 -0.029231 0.001765 0.000901 15 C -0.027215 -0.006198 -0.008333 -0.016299 0.112027 -0.014382 16 O 0.002494 -0.000028 0.000182 0.000339 -0.020546 0.001434 17 C 0.002105 0.001018 0.000009 0.000009 0.001016 0.002102 18 C -0.014395 0.112037 -0.016323 -0.008329 -0.006195 -0.027200 19 H 0.001156 0.001523 0.000208 -0.002773 -0.024681 -0.000235 20 H -0.000030 0.000222 -0.000003 -0.000003 0.000222 -0.000030 21 H 0.000171 -0.000104 0.000004 0.000003 -0.000104 0.000171 22 H -0.000233 -0.024674 -0.002758 0.000205 0.001523 0.001154 23 O 0.001434 -0.020568 0.000341 0.000181 -0.000026 0.002487 7 8 9 10 11 12 1 C -0.005964 -0.037078 0.376928 0.001865 0.000903 0.007071 2 C -0.035084 0.372390 -0.047155 0.002368 0.001755 0.000183 3 C 0.378319 -0.051637 0.005446 -0.035253 -0.029225 0.005275 4 C -0.035258 0.005274 -0.000059 0.378313 0.365174 -0.051651 5 C 0.002358 0.000183 0.005743 -0.035065 -0.037332 0.372387 6 C 0.001872 0.007073 -0.048272 -0.005947 0.003699 -0.037068 7 H 0.635974 -0.000860 -0.000056 -0.012371 0.004893 -0.000116 8 H -0.000860 0.641147 -0.008519 -0.000116 -0.000169 -0.000004 9 H -0.000056 -0.008519 0.643522 -0.000001 0.000016 -0.000153 10 H -0.012371 -0.000116 -0.000001 0.635985 -0.043615 -0.000866 11 H 0.004893 -0.000169 0.000016 -0.043615 0.660602 -0.001707 12 H -0.000116 -0.000004 -0.000153 -0.000866 -0.001707 0.641151 13 H -0.000002 -0.000153 -0.007615 -0.000057 -0.000195 -0.008517 14 H -0.043601 -0.001717 -0.000195 0.004886 -0.012931 -0.000169 15 C 0.000406 0.001024 0.000268 0.002053 -0.005774 -0.008896 16 O -0.000001 -0.000014 -0.000014 -0.000026 0.000147 0.000673 17 C 0.000000 -0.000071 0.000110 0.000000 -0.000011 -0.000070 18 C 0.002053 -0.008903 -0.000074 0.000407 0.000506 0.001023 19 H 0.000013 -0.000047 0.000012 -0.000262 0.007403 -0.000275 20 H 0.000000 0.000004 0.000092 0.000000 -0.000001 0.000004 21 H 0.000000 0.000000 0.000002 0.000000 0.000001 0.000000 22 H -0.000261 -0.000277 -0.000106 0.000013 -0.000489 -0.000047 23 O -0.000026 0.000675 0.000500 -0.000001 -0.000005 -0.000014 13 14 15 16 17 18 1 C -0.048276 0.003704 -0.027215 0.002494 0.002105 -0.014395 2 C 0.005745 -0.037299 -0.006198 -0.000028 0.001018 0.112037 3 C -0.000059 0.365193 -0.008333 0.000182 0.000009 -0.016323 4 C 0.005447 -0.029231 -0.016299 0.000339 0.000009 -0.008329 5 C -0.047152 0.001765 0.112027 -0.020546 0.001016 -0.006195 6 C 0.376925 0.000901 -0.014382 0.001434 0.002102 -0.027200 7 H -0.000002 -0.043601 0.000406 -0.000001 0.000000 0.002053 8 H -0.000153 -0.001717 0.001024 -0.000014 -0.000071 -0.008903 9 H -0.007615 -0.000195 0.000268 -0.000014 0.000110 -0.000074 10 H -0.000057 0.004886 0.002053 -0.000026 0.000000 0.000407 11 H -0.000195 -0.012931 -0.005774 0.000147 -0.000011 0.000506 12 H -0.008517 -0.000169 -0.008896 0.000673 -0.000070 0.001023 13 H 0.643516 0.000016 -0.000075 0.000500 0.000110 0.000268 14 H 0.000016 0.660528 0.000505 -0.000005 -0.000011 -0.005754 15 C -0.000075 0.000505 4.863847 0.229517 -0.060592 0.509193 16 O 0.000500 -0.000005 0.229517 8.217361 0.265477 -0.041714 17 C 0.000110 -0.000011 -0.060592 0.265477 4.533618 -0.060606 18 C 0.000268 -0.005754 0.509193 -0.041714 -0.060606 4.863930 19 H -0.000106 -0.000487 0.375785 -0.033539 0.005298 -0.044836 20 H 0.000092 -0.000001 0.004914 -0.033606 0.379873 0.004916 21 H 0.000002 0.000001 0.004741 -0.049993 0.354453 0.004740 22 H 0.000012 0.007384 -0.044831 0.002105 0.005298 0.375795 23 O -0.000014 0.000146 -0.041711 -0.045905 0.265518 0.229513 19 20 21 22 23 1 C 0.001156 -0.000030 0.000171 -0.000233 0.001434 2 C 0.001523 0.000222 -0.000104 -0.024674 -0.020568 3 C 0.000208 -0.000003 0.000004 -0.002758 0.000341 4 C -0.002773 -0.000003 0.000003 0.000205 0.000181 5 C -0.024681 0.000222 -0.000104 0.001523 -0.000026 6 C -0.000235 -0.000030 0.000171 0.001154 0.002487 7 H 0.000013 0.000000 0.000000 -0.000261 -0.000026 8 H -0.000047 0.000004 0.000000 -0.000277 0.000675 9 H 0.000012 0.000092 0.000002 -0.000106 0.000500 10 H -0.000262 0.000000 0.000000 0.000013 -0.000001 11 H 0.007403 -0.000001 0.000001 -0.000489 -0.000005 12 H -0.000275 0.000004 0.000000 -0.000047 -0.000014 13 H -0.000106 0.000092 0.000002 0.000012 -0.000014 14 H -0.000487 -0.000001 0.000001 0.007384 0.000146 15 C 0.375785 0.004914 0.004741 -0.044831 -0.041711 16 O -0.033539 -0.033606 -0.049993 0.002105 -0.045905 17 C 0.005298 0.379873 0.354453 0.005298 0.265518 18 C -0.044836 0.004916 0.004740 0.375795 0.229513 19 H 0.596160 -0.000319 0.000718 -0.000351 0.002105 20 H -0.000319 0.635437 -0.069604 -0.000319 -0.033617 21 H 0.000718 -0.069604 0.717113 0.000718 -0.050008 22 H -0.000351 -0.000319 0.000718 0.596166 -0.033548 23 O 0.002105 -0.033617 -0.050008 -0.033548 8.217341 Mulliken charges: 1 1 C -0.055813 2 C -0.117219 3 C -0.187152 4 C -0.187157 5 C -0.117229 6 C -0.055777 7 H 0.107711 8 H 0.081792 9 H 0.079581 10 H 0.107689 11 H 0.086355 12 H 0.081787 13 H 0.079588 14 H 0.086371 15 C 0.130026 16 O -0.494839 17 C 0.305349 18 C 0.129951 19 H 0.117530 20 H 0.111758 21 H 0.086976 22 H 0.117521 23 O -0.494799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023768 2 C -0.035427 3 C 0.006930 4 C 0.006888 5 C -0.035442 6 C 0.023812 15 C 0.247556 16 O -0.494839 17 C 0.504082 18 C 0.247472 23 O -0.494799 APT charges: 1 1 C -0.427914 2 C -0.524043 3 C -0.870856 4 C -0.870662 5 C -0.524124 6 C -0.427752 7 H 0.560118 8 H 0.447420 9 H 0.454241 10 H 0.560283 11 H 0.353694 12 H 0.447495 13 H 0.454249 14 H 0.354012 15 C -0.326771 16 O -0.307263 17 C -0.565555 18 C -0.326855 19 H 0.438267 20 H 0.437761 21 H 0.533165 22 H 0.438325 23 O -0.307237 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026326 2 C -0.076623 3 C 0.043274 4 C 0.043316 5 C -0.076629 6 C 0.026498 15 C 0.111496 16 O -0.307263 17 C 0.405372 18 C 0.111470 23 O -0.307237 Electronic spatial extent (au): = 1484.5037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1345 Y= -0.0001 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4513 YY= -66.3477 ZZ= -62.1798 XY= 0.0013 XZ= -2.8315 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5416 YY= -2.3547 ZZ= 1.8131 XY= 0.0013 XZ= -2.8315 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8732 YYY= 0.0020 ZZZ= -0.9558 XYY= 4.1258 XXY= -0.0022 XXZ= 0.4500 XZZ= -10.9232 YZZ= -0.0008 YYZ= -2.7880 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8428 YYYY= -453.9168 ZZZZ= -375.2900 XXXY= 0.0081 XXXZ= -18.8751 YYYX= 0.0069 YYYZ= -0.0019 ZZZX= -10.4139 ZZZY= 0.0090 XXYY= -281.2492 XXZZ= -254.8884 YYZZ= -134.6203 XXYZ= -0.0065 YYXZ= -1.2665 ZZXY= 0.0000 N-N= 6.492923737732D+02 E-N=-2.463741304183D+03 KE= 4.958946995384D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168652 29.026269 2 O -19.168638 29.026380 3 O -10.286943 15.888967 4 O -10.237831 15.881348 5 O -10.237226 15.892870 6 O -10.186000 15.882227 7 O -10.185831 15.888478 8 O -10.185294 15.891736 9 O -10.185276 15.886304 10 O -10.169315 15.876966 11 O -10.168823 15.886699 12 O -1.102330 2.293203 13 O -1.006625 2.786113 14 O -0.831090 1.397105 15 O -0.761229 1.736987 16 O -0.736248 1.479449 17 O -0.730188 1.516962 18 O -0.641479 1.873010 19 O -0.607601 1.689935 20 O -0.606647 1.519261 21 O -0.585230 1.409145 22 O -0.528299 1.343752 23 O -0.500154 1.235670 24 O -0.494166 0.985938 25 O -0.470218 1.375212 26 O -0.452819 1.139122 27 O -0.450785 1.552611 28 O -0.439637 1.444909 29 O -0.408823 1.373793 30 O -0.396873 1.221302 31 O -0.388219 1.327081 32 O -0.379311 1.734864 33 O -0.362450 1.609855 34 O -0.351004 2.008681 35 O -0.345862 1.369739 36 O -0.328625 2.072671 37 O -0.322253 1.466471 38 O -0.316973 1.375549 39 O -0.274817 1.485691 40 O -0.196861 1.364895 41 O -0.190928 1.730126 42 V -0.005191 1.487668 43 V 0.014628 1.606557 44 V 0.080987 0.916293 45 V 0.108332 1.696303 46 V 0.112366 1.189469 47 V 0.119724 0.933933 48 V 0.130478 1.026691 49 V 0.133633 1.176765 50 V 0.144421 1.764341 51 V 0.154331 1.482114 52 V 0.169343 1.329768 53 V 0.171402 1.174341 54 V 0.175003 1.491729 55 V 0.179409 1.648119 56 V 0.197289 1.279430 57 V 0.203278 1.209708 58 V 0.211867 2.232212 59 V 0.242199 1.371644 60 V 0.242297 1.416398 61 V 0.247977 1.298517 62 V 0.304660 1.654462 63 V 0.315359 1.455485 64 V 0.326505 1.785646 65 V 0.374441 2.399386 66 V 0.432939 1.965974 67 V 0.468336 1.801693 68 V 0.479438 1.846103 69 V 0.483597 1.697161 70 V 0.501962 1.973080 71 V 0.528604 2.056732 72 V 0.531490 2.121610 73 V 0.545315 2.658192 74 V 0.568181 2.009781 75 V 0.571703 2.111156 76 V 0.574409 1.878318 77 V 0.579852 2.302345 78 V 0.604812 2.032045 79 V 0.617116 1.909379 80 V 0.643116 2.544307 81 V 0.649915 2.596753 82 V 0.678482 2.400240 83 V 0.685259 2.202269 84 V 0.719092 2.403481 85 V 0.731804 2.492657 86 V 0.737258 2.069823 87 V 0.756629 2.594947 88 V 0.793085 2.648106 89 V 0.800035 2.447554 90 V 0.812043 2.574500 91 V 0.825482 2.484991 92 V 0.832378 2.418387 93 V 0.834004 2.608082 94 V 0.842923 2.339152 95 V 0.846798 2.592463 96 V 0.866880 2.402329 97 V 0.868540 2.574782 98 V 0.878252 2.663536 99 V 0.883180 2.364560 100 V 0.885860 2.455970 101 V 0.903842 2.566427 102 V 0.934198 2.494657 103 V 0.937536 2.627594 104 V 0.962580 2.426024 105 V 0.972529 2.799575 106 V 1.007189 2.574866 107 V 1.035421 2.338698 108 V 1.053935 2.686109 109 V 1.108618 2.435072 110 V 1.109243 2.619099 111 V 1.127813 2.504022 112 V 1.139322 2.850183 113 V 1.175039 2.704323 114 V 1.188973 2.358230 115 V 1.243592 2.394458 116 V 1.268563 2.649308 117 V 1.291631 2.452702 118 V 1.299761 2.987368 119 V 1.351221 2.490948 120 V 1.355322 2.457221 121 V 1.392036 2.506874 122 V 1.418927 2.577482 123 V 1.439469 2.598822 124 V 1.467255 2.603672 125 V 1.525025 2.817980 126 V 1.534579 2.746229 127 V 1.587131 2.711141 128 V 1.612294 2.746595 129 V 1.631791 2.760291 130 V 1.672289 2.689934 131 V 1.691610 2.728727 132 V 1.692877 2.837050 133 V 1.726028 3.017913 134 V 1.750152 2.893525 135 V 1.828639 3.038924 136 V 1.842191 3.113431 137 V 1.848404 3.109210 138 V 1.874992 3.087993 139 V 1.878917 3.123989 140 V 1.893084 3.191119 141 V 1.894654 3.091946 142 V 1.929002 3.061055 143 V 1.929208 3.273793 144 V 1.944045 3.357082 145 V 1.949392 3.788534 146 V 1.964369 3.320485 147 V 1.979098 3.229073 148 V 2.006798 3.315997 149 V 2.009781 3.273738 150 V 2.044192 3.266770 151 V 2.044610 3.197579 152 V 2.055519 3.261423 153 V 2.083773 3.244521 154 V 2.101611 3.397259 155 V 2.140520 3.307146 156 V 2.170341 3.341026 157 V 2.178293 3.509457 158 V 2.244720 3.494255 159 V 2.249601 3.396005 160 V 2.263736 3.201151 161 V 2.276983 3.444375 162 V 2.299932 3.590041 163 V 2.320182 3.622297 164 V 2.337374 3.579494 165 V 2.366570 3.510124 166 V 2.375482 3.514853 167 V 2.383446 3.645200 168 V 2.419306 3.546081 169 V 2.429245 3.603375 170 V 2.452416 3.675801 171 V 2.454863 3.503516 172 V 2.477348 3.674674 173 V 2.484732 3.736573 174 V 2.499223 3.522473 175 V 2.530727 3.789584 176 V 2.543014 3.702155 177 V 2.554450 3.743709 178 V 2.555985 3.726638 179 V 2.584074 3.741544 180 V 2.591333 3.878021 181 V 2.595228 3.655093 182 V 2.613098 3.790441 183 V 2.626695 3.924476 184 V 2.656333 3.980250 185 V 2.706827 3.819837 186 V 2.731847 4.060857 187 V 2.740740 3.978324 188 V 2.744970 4.003767 189 V 2.768718 3.983046 190 V 2.774772 3.825245 191 V 2.778254 4.075408 192 V 2.788047 4.225034 193 V 2.850349 4.226675 194 V 2.868530 4.590082 195 V 2.891165 4.105117 196 V 2.926849 4.213298 197 V 2.962925 4.313907 198 V 2.982400 4.343035 199 V 3.059929 4.618445 200 V 3.087435 4.566683 201 V 3.138591 4.927237 202 V 3.232536 4.930081 203 V 3.242779 5.004749 204 V 3.254900 4.780626 205 V 3.272152 5.058739 206 V 3.283269 5.042887 207 V 3.332005 5.049392 208 V 3.357362 5.092872 209 V 3.408567 5.023688 210 V 3.416198 5.059472 211 V 3.468050 5.253444 212 V 3.543187 5.190252 213 V 3.646145 5.823212 214 V 3.760945 5.663631 215 V 4.060922 10.845060 216 V 4.193409 10.096401 217 V 4.253059 10.755240 218 V 4.384816 10.037694 219 V 4.407669 10.112803 220 V 4.486331 10.199654 221 V 4.505363 9.840084 222 V 4.582568 10.331183 223 V 4.693494 10.338386 224 V 4.780079 10.414946 225 V 5.042996 11.563997 Total kinetic energy from orbitals= 4.958946995384D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.590 0.008 178.090 17.147 -0.007 168.040 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 -0.000007196 -0.000021708 0.000021956 2 6 0.000011745 0.000002499 -0.000020437 3 6 -0.000001843 -0.000002729 0.000000234 4 6 0.000000459 0.000007915 -0.000000096 5 6 0.000014576 0.000012414 -0.000005765 6 6 0.000001477 0.000004224 -0.000014144 7 1 -0.000001048 0.000000839 -0.000006986 8 1 -0.000004355 -0.000000324 0.000000698 9 1 0.000005498 -0.000004904 -0.000003587 10 1 0.000000754 -0.000000462 0.000000565 11 1 0.000001384 0.000002095 -0.000002747 12 1 0.000003691 0.000001817 0.000016002 13 1 -0.000005787 0.000001373 -0.000000594 14 1 0.000003821 -0.000001035 -0.000000857 15 6 -0.000001762 -0.000011121 0.000002522 16 8 -0.000001248 -0.000005140 0.000002892 17 6 0.000005236 -0.000031175 -0.000003707 18 6 -0.000019802 0.000012075 0.000007835 19 1 0.000007039 -0.000001604 -0.000003645 20 1 0.000005371 -0.000001767 0.000008518 21 1 0.000004401 -0.000010763 0.000005570 22 1 -0.000006866 0.000000770 -0.000002725 23 8 -0.000015544 0.000046715 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046715 RMS 0.000010312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045132 RMS 0.000005374 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 --- -0.02835 0.00047 0.00200 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03219 0.03493 0.03618 Eigenvalues --- 0.03814 0.03915 0.04383 0.04908 0.05099 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09705 0.10246 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13085 0.14615 0.17289 Eigenvalues --- 0.21926 0.23059 0.24272 0.26642 0.28021 Eigenvalues --- 0.29519 0.29653 0.31029 0.32473 0.32592 Eigenvalues --- 0.32715 0.33034 0.34261 0.35026 0.35323 Eigenvalues --- 0.35329 0.35437 0.35752 0.35894 0.40455 Eigenvalues --- 0.41805 0.42796 0.43788 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D77 D72 1 -0.54427 -0.54418 0.15937 -0.15934 -0.14191 D96 D1 D53 D11 D41 1 0.14191 0.12524 -0.12523 -0.11895 0.11895 RFO step: Lambda0=8.579340289D-09 Lambda=-4.54272760D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033137 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00002 0.00000 -0.00001 -0.00001 2.61367 R2 2.66572 -0.00002 0.00000 -0.00001 -0.00001 2.66572 R3 2.05286 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34111 -0.00001 0.00000 0.00046 0.00046 4.34157 R7 2.94252 -0.00001 0.00000 -0.00002 -0.00002 2.94251 R8 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R9 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R10 2.86171 0.00000 0.00000 0.00000 0.00000 2.86172 R11 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R12 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R13 2.61373 -0.00001 0.00000 -0.00007 -0.00007 2.61367 R14 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R15 4.34160 -0.00001 0.00000 -0.00004 -0.00004 4.34157 R16 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05285 R17 4.41662 0.00000 0.00000 0.00083 0.00083 4.41746 R18 4.41902 0.00000 0.00000 -0.00156 -0.00156 4.41746 R19 2.63207 0.00000 0.00000 0.00002 0.00002 2.63208 R20 2.61519 0.00002 0.00000 -0.00003 -0.00003 2.61517 R21 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R22 2.68514 -0.00001 0.00000 -0.00006 -0.00006 2.68508 R23 2.06700 0.00001 0.00000 0.00002 0.00002 2.06702 R24 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R25 2.68489 0.00005 0.00000 0.00019 0.00019 2.68508 R26 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R27 2.63210 0.00001 0.00000 -0.00001 -0.00001 2.63208 A1 2.06877 0.00000 0.00000 0.00002 0.00002 2.06879 A2 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09656 A3 2.09088 0.00000 0.00000 -0.00004 -0.00004 2.09085 A4 2.10492 0.00000 0.00000 0.00013 0.00013 2.10505 A5 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69939 0.00000 0.00000 -0.00010 -0.00010 1.69929 A7 2.02403 0.00000 0.00000 -0.00003 -0.00003 2.02401 A8 1.64528 0.00000 0.00000 -0.00025 -0.00025 1.64503 A9 1.73699 0.00000 0.00000 0.00010 0.00010 1.73708 A10 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A11 1.88504 0.00000 0.00000 0.00011 0.00011 1.88515 A12 1.92314 0.00000 0.00000 -0.00007 -0.00007 1.92307 A13 1.90573 0.00000 0.00000 0.00003 0.00003 1.90575 A14 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93715 A15 1.83815 0.00000 0.00000 -0.00005 -0.00005 1.83810 A16 1.96914 0.00000 0.00000 0.00002 0.00002 1.96915 A17 1.90575 0.00000 0.00000 0.00001 0.00001 1.90575 A18 1.93719 0.00000 0.00000 -0.00004 -0.00004 1.93715 A19 1.88522 0.00000 0.00000 -0.00007 -0.00007 1.88515 A20 1.92302 0.00000 0.00000 0.00005 0.00005 1.92307 A21 1.83806 0.00000 0.00000 0.00003 0.00003 1.83810 A22 2.10512 0.00000 0.00000 -0.00007 -0.00007 2.10505 A23 2.02387 0.00001 0.00000 0.00013 0.00013 2.02401 A24 1.64494 0.00000 0.00000 0.00008 0.00008 1.64503 A25 2.07665 -0.00001 0.00000 -0.00013 -0.00013 2.07652 A26 1.69921 0.00000 0.00000 0.00008 0.00008 1.69929 A27 1.73707 0.00000 0.00000 0.00001 0.00001 1.73708 A28 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A29 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09085 A30 2.09654 0.00000 0.00000 0.00002 0.00002 2.09656 A31 1.77140 0.00000 0.00000 -0.00031 -0.00031 1.77109 A32 1.77058 0.00000 0.00000 0.00051 0.00051 1.77109 A33 1.78678 -0.00001 0.00000 -0.00023 -0.00023 1.78655 A34 1.86852 0.00000 0.00000 0.00004 0.00004 1.86856 A35 1.54490 0.00001 0.00000 0.00015 0.00015 1.54505 A36 1.90137 0.00001 0.00000 0.00003 0.00003 1.90140 A37 2.03569 -0.00001 0.00000 -0.00004 -0.00004 2.03565 A38 2.21777 0.00000 0.00000 0.00001 0.00001 2.21779 A39 1.84818 0.00000 0.00000 0.00001 0.00001 1.84818 A40 1.91293 0.00000 0.00000 0.00003 0.00003 1.91297 A41 1.91840 -0.00001 0.00000 -0.00001 -0.00001 1.91839 A42 1.87196 0.00000 0.00000 0.00002 0.00002 1.87199 A43 1.92835 0.00000 0.00000 -0.00004 -0.00004 1.92830 A44 1.91299 0.00000 0.00000 -0.00003 -0.00003 1.91297 A45 1.91836 0.00001 0.00000 0.00003 0.00003 1.91839 A46 1.86861 0.00000 0.00000 -0.00005 -0.00005 1.86856 A47 1.54534 0.00000 0.00000 -0.00029 -0.00029 1.54505 A48 1.78645 0.00000 0.00000 0.00010 0.00010 1.78655 A49 2.21774 0.00000 0.00000 0.00005 0.00005 2.21779 A50 1.90136 0.00000 0.00000 0.00004 0.00004 1.90140 A51 2.03559 0.00000 0.00000 0.00006 0.00006 2.03565 A52 1.81865 0.00000 0.00000 0.00007 0.00007 1.81872 A53 1.81867 0.00000 0.00000 0.00005 0.00005 1.81872 A54 1.84824 -0.00001 0.00000 -0.00005 -0.00005 1.84818 D1 0.58343 0.00000 0.00000 -0.00023 -0.00023 0.58320 D2 -2.98793 0.00000 0.00000 0.00004 0.00004 -2.98789 D3 -1.15176 0.00000 0.00000 0.00010 0.00010 -1.15166 D4 -2.80591 0.00000 0.00000 -0.00042 -0.00042 -2.80633 D5 -0.09409 0.00000 0.00000 -0.00015 -0.00015 -0.09424 D6 1.74208 0.00000 0.00000 -0.00010 -0.00010 1.74199 D7 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D8 2.89453 0.00000 0.00000 -0.00004 -0.00004 2.89449 D9 -2.89452 0.00000 0.00000 0.00004 0.00004 -2.89448 D10 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D11 -0.55340 0.00000 0.00000 0.00079 0.00079 -0.55261 D12 1.55464 0.00000 0.00000 0.00090 0.00090 1.55554 D13 -2.72929 0.00000 0.00000 0.00087 0.00087 -2.72843 D14 3.00565 0.00000 0.00000 0.00052 0.00052 3.00617 D15 -1.16949 0.00000 0.00000 0.00063 0.00063 -1.16886 D16 0.82976 0.00000 0.00000 0.00059 0.00059 0.83036 D17 1.21216 0.00000 0.00000 0.00055 0.00055 1.21271 D18 -2.96298 0.00000 0.00000 0.00066 0.00066 -2.96232 D19 -0.96373 0.00000 0.00000 0.00062 0.00062 -0.96311 D20 0.99594 0.00000 0.00000 0.00031 0.00031 0.99624 D21 -3.04401 0.00000 0.00000 0.00024 0.00024 -3.04378 D22 -1.00260 0.00000 0.00000 0.00024 0.00024 -1.00236 D23 -1.12687 0.00000 0.00000 0.00024 0.00024 -1.12664 D24 1.11636 0.00000 0.00000 0.00017 0.00017 1.11653 D25 -3.12541 0.00000 0.00000 0.00017 0.00017 -3.12524 D26 3.11006 0.00000 0.00000 0.00031 0.00031 3.11036 D27 -0.92990 0.00000 0.00000 0.00024 0.00024 -0.92966 D28 1.11152 0.00000 0.00000 0.00024 0.00024 1.11176 D29 0.00090 0.00000 0.00000 -0.00090 -0.00090 0.00000 D30 2.09733 0.00000 0.00000 -0.00097 -0.00097 2.09636 D31 -2.16716 0.00000 0.00000 -0.00095 -0.00095 -2.16811 D32 -2.09530 0.00000 0.00000 -0.00105 -0.00105 -2.09636 D33 0.00113 0.00000 0.00000 -0.00113 -0.00113 0.00000 D34 2.01982 0.00000 0.00000 -0.00110 -0.00110 2.01872 D35 2.16910 0.00000 0.00000 -0.00100 -0.00100 2.16811 D36 -2.01765 0.00000 0.00000 -0.00107 -0.00107 -2.01872 D37 0.00105 0.00000 0.00000 -0.00104 -0.00104 0.00000 D38 0.62130 0.00000 0.00000 -0.00047 -0.00047 0.62083 D39 -1.57283 0.00000 0.00000 -0.00041 -0.00041 -1.57324 D40 2.65012 0.00000 0.00000 -0.00040 -0.00040 2.64972 D41 0.55203 0.00000 0.00000 0.00058 0.00058 0.55261 D42 -3.00655 0.00000 0.00000 0.00038 0.00038 -3.00618 D43 -1.21317 0.00000 0.00000 0.00045 0.00045 -1.21271 D44 -1.55616 0.00000 0.00000 0.00061 0.00061 -1.55555 D45 1.16845 0.00000 0.00000 0.00041 0.00041 1.16885 D46 2.96184 0.00000 0.00000 0.00048 0.00048 2.96232 D47 2.72785 0.00000 0.00000 0.00058 0.00058 2.72843 D48 -0.83074 0.00000 0.00000 0.00038 0.00038 -0.83036 D49 0.96265 0.00000 0.00000 0.00045 0.00045 0.96311 D50 1.57365 0.00000 0.00000 -0.00041 -0.00041 1.57324 D51 -0.62039 0.00000 0.00000 -0.00044 -0.00044 -0.62083 D52 -2.64931 0.00000 0.00000 -0.00041 -0.00041 -2.64971 D53 -0.58319 0.00000 0.00000 -0.00001 -0.00001 -0.58320 D54 2.80645 0.00000 0.00000 -0.00012 -0.00012 2.80633 D55 2.98775 0.00000 0.00000 0.00014 0.00014 2.98789 D56 0.09421 0.00000 0.00000 0.00003 0.00003 0.09424 D57 1.15154 0.00000 0.00000 0.00012 0.00012 1.15166 D58 -1.74200 0.00000 0.00000 0.00001 0.00001 -1.74199 D59 3.12501 0.00000 0.00000 0.00023 0.00023 3.12524 D60 1.12635 0.00000 0.00000 0.00029 0.00029 1.12663 D61 -1.11674 0.00000 0.00000 0.00021 0.00021 -1.11653 D62 1.00209 0.00000 0.00000 0.00027 0.00027 1.00236 D63 -0.99657 0.00000 0.00000 0.00032 0.00032 -0.99624 D64 3.04353 0.00000 0.00000 0.00025 0.00025 3.04378 D65 -1.11215 0.00001 0.00000 0.00039 0.00039 -1.11176 D66 -3.11081 0.00001 0.00000 0.00044 0.00044 -3.11036 D67 0.92929 0.00000 0.00000 0.00036 0.00036 0.92966 D68 -0.33878 0.00000 0.00000 0.00071 0.00071 -0.33807 D69 0.33717 0.00000 0.00000 0.00090 0.00090 0.33806 D70 -2.16007 0.00000 0.00000 0.00014 0.00014 -2.15993 D71 -0.18559 0.00000 0.00000 0.00009 0.00009 -0.18551 D72 2.47184 0.00000 0.00000 0.00010 0.00010 2.47194 D73 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D74 -1.77025 0.00000 0.00000 0.00004 0.00004 -1.77021 D75 1.92020 0.00000 0.00000 -0.00026 -0.00026 1.91993 D76 -1.91979 0.00000 0.00000 -0.00014 -0.00014 -1.91993 D77 2.59277 0.00000 0.00000 0.00027 0.00027 2.59305 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 1.77034 0.00000 0.00000 -0.00013 -0.00013 1.77021 D80 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D81 -2.59302 0.00000 0.00000 -0.00002 -0.00002 -2.59305 D82 0.64649 0.00000 0.00000 -0.00035 -0.00035 0.64614 D83 2.44612 0.00000 0.00000 -0.00053 -0.00053 2.44559 D84 -1.27996 0.00000 0.00000 -0.00052 -0.00052 -1.28048 D85 2.37430 0.00000 0.00000 -0.00012 -0.00012 2.37418 D86 -1.78633 -0.00001 0.00000 -0.00016 -0.00016 -1.78650 D87 0.29872 0.00000 0.00000 -0.00012 -0.00012 0.29860 D88 -0.29871 0.00000 0.00000 0.00011 0.00011 -0.29860 D89 -2.37425 0.00000 0.00000 0.00007 0.00007 -2.37418 D90 1.78638 0.00000 0.00000 0.00012 0.00012 1.78650 D91 -0.64570 0.00000 0.00000 -0.00044 -0.00044 -0.64614 D92 1.28120 0.00000 0.00000 -0.00072 -0.00072 1.28048 D93 -2.44518 0.00000 0.00000 -0.00041 -0.00041 -2.44558 D94 2.15999 0.00000 0.00000 -0.00006 -0.00006 2.15993 D95 0.18556 0.00000 0.00000 -0.00006 -0.00006 0.18551 D96 -2.47162 0.00000 0.00000 -0.00032 -0.00032 -2.47194 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.842397D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813289 0.705178 1.466619 2 6 0 -1.101324 1.365994 0.286237 3 6 0 -2.082429 0.778742 -0.706658 4 6 0 -2.082502 -0.778365 -0.706850 5 6 0 -1.101455 -1.365957 0.285901 6 6 0 -0.813357 -0.705458 1.466445 7 1 0 -3.085983 1.139643 -0.446202 8 1 0 -0.962937 2.444361 0.238440 9 1 0 -0.372550 1.244873 2.300030 10 1 0 -3.086091 -1.139235 -0.446484 11 1 0 -1.884942 -1.171386 -1.712331 12 1 0 -0.963172 -2.444325 0.237839 13 1 0 -0.372670 -1.245401 2.299724 14 1 0 -1.884831 1.171992 -1.712042 15 6 0 0.754216 -0.691870 -0.889005 16 8 0 1.797205 -1.144156 -0.084262 17 6 0 2.587798 -0.000149 0.207499 18 6 0 0.754283 0.692017 -0.888836 19 1 0 0.446278 -1.343323 -1.694719 20 1 0 2.856300 -0.000291 1.267852 21 1 0 3.496144 -0.000116 -0.421314 22 1 0 0.446407 1.343697 -1.694391 23 8 0 1.797316 1.144005 -0.083983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383092 0.000000 3 C 2.517788 1.514355 0.000000 4 C 2.921604 2.558752 1.557107 0.000000 5 C 2.401402 2.731951 2.558752 1.514355 0.000000 6 C 1.410636 2.401402 2.921604 2.517789 1.383092 7 H 3.002129 2.127574 1.097819 2.180290 3.279078 8 H 2.134379 1.088260 2.218278 3.540193 3.813130 9 H 1.086323 2.145028 3.490149 4.007338 3.377048 10 H 3.496778 3.279078 2.180290 1.097819 2.127574 11 H 3.843912 3.323648 2.203039 1.097492 2.155143 12 H 3.384041 3.813130 3.540193 2.218278 1.088260 13 H 2.166326 3.377048 4.007339 3.490149 2.145028 14 H 3.386740 2.155143 1.097492 2.203039 3.323649 15 C 3.155595 3.009822 3.200391 2.843877 2.297457 16 O 3.555270 3.852220 4.374525 3.946334 2.930605 17 C 3.694626 3.934739 4.822175 4.822174 3.934738 18 C 2.829421 2.297460 2.843878 3.200390 3.009821 19 H 3.972017 3.695898 3.445835 2.773048 2.513731 20 H 3.742068 4.300360 5.375558 5.375557 4.300360 21 H 4.757409 4.848051 5.639903 5.639902 4.848050 22 H 3.462155 2.513733 2.773048 3.445833 3.695896 23 O 3.067929 2.930606 3.946334 4.374524 3.852219 6 7 8 9 10 6 C 0.000000 7 H 3.496777 0.000000 8 H 3.384041 2.584250 0.000000 9 H 2.166326 3.862070 2.457129 0.000000 10 H 3.002130 2.278878 4.221264 4.537689 0.000000 11 H 3.386739 2.895935 4.210609 4.921858 1.745326 12 H 2.134379 4.221263 4.888686 4.267511 2.584249 13 H 1.086323 4.537688 4.267511 2.490274 3.862070 14 H 3.843912 1.745326 2.504634 4.288244 2.895934 15 C 2.829420 4.277574 3.749092 3.897502 3.891519 16 O 3.067928 5.402986 4.538719 4.012499 4.896714 17 C 3.694626 5.823937 4.310952 3.833071 5.823936 18 C 3.155595 3.891521 2.700057 3.426992 4.277573 19 H 3.462154 4.494528 4.479905 4.829831 3.751982 20 H 3.742069 6.288732 4.650009 3.611274 6.288732 21 H 4.757408 6.680124 5.127782 4.891064 6.680123 22 H 3.972017 3.751984 2.633163 4.078708 4.494525 23 O 3.555271 4.896715 3.068204 3.225215 5.402986 11 12 13 14 15 11 H 0.000000 12 H 2.504635 0.000000 13 H 4.288244 2.457129 0.000000 14 H 2.343379 4.210611 4.921859 0.000000 15 C 2.805879 2.700055 3.426991 3.334058 0.000000 16 O 4.026109 3.068203 3.225214 4.644524 1.392839 17 C 5.006291 4.310952 3.833071 5.006293 2.245623 18 C 3.334055 3.749091 3.897503 2.805881 1.383887 19 H 2.337618 2.633160 4.078706 3.429458 1.080922 20 H 5.721217 4.650010 3.611275 5.721219 3.090157 21 H 5.656384 5.127781 4.891064 5.656387 2.866256 22 H 3.429453 4.479903 4.829831 2.337619 2.210639 23 O 4.644521 4.538719 4.012500 4.026111 2.259769 16 17 18 19 20 16 O 0.000000 17 C 1.420885 0.000000 18 C 2.259769 2.245623 0.000000 19 H 2.111456 3.163647 2.210639 0.000000 20 H 2.063570 1.093820 3.090157 4.048305 0.000000 21 H 2.075770 1.104761 2.866256 3.567555 1.806290 22 H 3.256774 3.163647 1.080922 2.687020 4.048305 23 O 2.288161 1.420885 1.392839 3.256774 2.063570 21 22 23 21 H 0.000000 22 H 3.567556 0.000000 23 O 2.075770 2.111456 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 0.813320 -0.705138 1.466636 2 6 0 1.101387 -1.365940 0.286255 3 6 0 2.082463 -0.778640 -0.706640 4 6 0 2.082462 0.778467 -0.706832 5 6 0 1.101386 1.366011 0.285918 6 6 0 0.813320 0.705499 1.466463 7 1 0 3.086035 -1.139493 -0.446185 8 1 0 0.963052 -2.444314 0.238458 9 1 0 0.372608 -1.244854 2.300048 10 1 0 3.086033 1.139385 -0.446467 11 1 0 1.884882 1.171478 -1.712314 12 1 0 0.963051 2.444372 0.237856 13 1 0 0.372607 1.245420 2.299742 14 1 0 1.884885 -1.171900 -1.712025 15 6 0 -0.754252 0.691835 -0.888987 16 8 0 -1.797263 1.144070 -0.084245 17 6 0 -2.587801 0.000025 0.207516 18 6 0 -0.754252 -0.692052 -0.888818 19 1 0 -0.446346 1.343302 -1.694702 20 1 0 -2.856303 0.000154 1.267870 21 1 0 -3.496146 -0.000052 -0.421296 22 1 0 -0.446344 -1.343717 -1.694373 23 8 0 -1.797263 -1.144091 -0.083965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547033 0.9995463 0.9278001 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2898377907 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_2b31pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000007 -0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383900 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000830 -0.000000016 -0.000000249 2 6 -0.000000159 0.000000032 -0.000000574 3 6 0.000000359 -0.000000042 -0.000001036 4 6 0.000000350 -0.000000016 -0.000001017 5 6 -0.000000179 -0.000000039 -0.000000554 6 6 -0.000000873 -0.000000001 -0.000000320 7 1 0.000000203 -0.000000004 -0.000001573 8 1 -0.000000165 0.000000015 -0.000000391 9 1 -0.000001316 0.000000009 -0.000000050 10 1 0.000000208 0.000000014 -0.000001585 11 1 0.000000904 0.000000017 -0.000000911 12 1 -0.000000172 0.000000031 -0.000000394 13 1 -0.000001306 -0.000000012 -0.000000039 14 1 0.000000925 -0.000000013 -0.000000918 15 6 0.000000472 0.000000016 0.000000612 16 8 -0.000000016 -0.000000007 0.000001088 17 6 -0.000000150 -0.000000025 0.000001566 18 6 0.000000475 0.000000023 0.000000574 19 1 0.000000926 0.000000020 0.000000406 20 1 -0.000000729 0.000000004 0.000001758 21 1 0.000000214 0.000000001 0.000002094 22 1 0.000000931 -0.000000005 0.000000411 23 8 -0.000000073 0.000000000 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000013 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02835 0.00047 0.00200 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03219 0.03493 0.03618 Eigenvalues --- 0.03814 0.03915 0.04383 0.04908 0.05099 Eigenvalues --- 0.05540 0.05862 0.06885 0.07122 0.08288 Eigenvalues --- 0.08904 0.09705 0.10246 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13085 0.14615 0.17289 Eigenvalues --- 0.21926 0.23059 0.24272 0.26642 0.28021 Eigenvalues --- 0.29519 0.29653 0.31029 0.32473 0.32592 Eigenvalues --- 0.32715 0.33034 0.34261 0.35026 0.35323 Eigenvalues --- 0.35329 0.35437 0.35752 0.35894 0.40455 Eigenvalues --- 0.41805 0.42796 0.43788 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D77 D72 1 -0.54425 -0.54420 0.15937 -0.15935 -0.14191 D96 D1 D53 D41 D11 1 0.14191 0.12525 -0.12523 0.11898 -0.11892 RFO step: Lambda0=5.374867218D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R2 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34157 0.00000 0.00000 0.00000 0.00000 4.34157 R7 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R8 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R11 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R14 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R15 4.34157 0.00000 0.00000 0.00000 0.00000 4.34157 R16 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R17 4.41746 0.00000 0.00000 0.00001 0.00001 4.41746 R18 4.41746 0.00000 0.00000 0.00000 0.00000 4.41746 R19 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R20 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R21 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R22 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R23 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R24 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R25 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R26 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R27 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A5 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A7 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A9 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A10 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A11 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A12 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A13 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A14 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A15 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A16 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A17 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A18 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A19 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A20 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A21 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A22 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A23 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A24 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A25 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A26 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A27 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A28 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A29 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A30 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A31 1.77109 0.00000 0.00000 0.00000 0.00000 1.77109 A32 1.77109 0.00000 0.00000 0.00000 0.00000 1.77109 A33 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A34 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A35 1.54505 0.00000 0.00000 0.00000 0.00000 1.54505 A36 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A37 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A38 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A39 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A40 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A41 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A42 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A43 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A44 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A45 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A46 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A47 1.54505 0.00000 0.00000 0.00000 0.00000 1.54505 A48 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A49 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A50 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A51 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A52 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A53 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A54 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 D1 0.58320 0.00000 0.00000 0.00000 0.00000 0.58320 D2 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D3 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D4 -2.80633 0.00000 0.00000 0.00000 0.00000 -2.80633 D5 -0.09424 0.00000 0.00000 0.00000 0.00000 -0.09424 D6 1.74199 0.00000 0.00000 0.00000 0.00000 1.74199 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89449 0.00000 0.00000 0.00000 0.00000 2.89448 D9 -2.89448 0.00000 0.00000 0.00000 0.00000 -2.89449 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.55261 0.00000 0.00000 0.00000 0.00000 -0.55261 D12 1.55554 0.00000 0.00000 0.00000 0.00000 1.55555 D13 -2.72843 0.00000 0.00000 0.00000 0.00000 -2.72843 D14 3.00617 0.00000 0.00000 0.00000 0.00000 3.00618 D15 -1.16886 0.00000 0.00000 0.00000 0.00000 -1.16885 D16 0.83036 0.00000 0.00000 0.00000 0.00000 0.83036 D17 1.21271 0.00000 0.00000 0.00000 0.00000 1.21271 D18 -2.96232 0.00000 0.00000 0.00000 0.00000 -2.96232 D19 -0.96311 0.00000 0.00000 0.00000 0.00000 -0.96311 D20 0.99624 0.00000 0.00000 0.00000 0.00000 0.99625 D21 -3.04378 0.00000 0.00000 0.00000 0.00000 -3.04378 D22 -1.00236 0.00000 0.00000 0.00000 0.00000 -1.00236 D23 -1.12664 0.00000 0.00000 0.00000 0.00000 -1.12663 D24 1.11653 0.00000 0.00000 0.00000 0.00000 1.11653 D25 -3.12524 0.00000 0.00000 0.00000 0.00000 -3.12524 D26 3.11036 0.00000 0.00000 0.00000 0.00000 3.11036 D27 -0.92966 0.00000 0.00000 0.00000 0.00000 -0.92966 D28 1.11176 0.00000 0.00000 0.00000 0.00000 1.11176 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 D31 -2.16811 0.00000 0.00000 0.00000 0.00000 -2.16811 D32 -2.09636 0.00000 0.00000 0.00000 0.00000 -2.09636 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.01872 0.00000 0.00000 0.00000 0.00000 2.01872 D35 2.16811 0.00000 0.00000 0.00000 0.00000 2.16810 D36 -2.01872 0.00000 0.00000 0.00000 0.00000 -2.01872 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.62083 0.00000 0.00000 0.00000 0.00000 0.62083 D39 -1.57324 0.00000 0.00000 0.00000 0.00000 -1.57324 D40 2.64972 0.00000 0.00000 0.00000 0.00000 2.64971 D41 0.55261 0.00000 0.00000 0.00000 0.00000 0.55261 D42 -3.00618 0.00000 0.00000 0.00000 0.00000 -3.00617 D43 -1.21271 0.00000 0.00000 0.00000 0.00000 -1.21271 D44 -1.55555 0.00000 0.00000 0.00000 0.00000 -1.55554 D45 1.16885 0.00000 0.00000 0.00000 0.00000 1.16886 D46 2.96232 0.00000 0.00000 0.00000 0.00000 2.96232 D47 2.72843 0.00000 0.00000 0.00000 0.00000 2.72843 D48 -0.83036 0.00000 0.00000 0.00000 0.00000 -0.83036 D49 0.96311 0.00000 0.00000 0.00000 0.00000 0.96311 D50 1.57324 0.00000 0.00000 0.00000 0.00000 1.57324 D51 -0.62083 0.00000 0.00000 0.00000 0.00000 -0.62083 D52 -2.64971 0.00000 0.00000 0.00000 0.00000 -2.64972 D53 -0.58320 0.00000 0.00000 0.00000 0.00000 -0.58320 D54 2.80633 0.00000 0.00000 0.00000 0.00000 2.80633 D55 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D56 0.09424 0.00000 0.00000 0.00000 0.00000 0.09424 D57 1.15166 0.00000 0.00000 0.00000 0.00000 1.15166 D58 -1.74199 0.00000 0.00000 0.00000 0.00000 -1.74199 D59 3.12524 0.00000 0.00000 0.00000 0.00000 3.12524 D60 1.12663 0.00000 0.00000 0.00000 0.00000 1.12664 D61 -1.11653 0.00000 0.00000 0.00000 0.00000 -1.11653 D62 1.00236 0.00000 0.00000 0.00000 0.00000 1.00236 D63 -0.99624 0.00000 0.00000 0.00000 0.00000 -0.99624 D64 3.04378 0.00000 0.00000 0.00000 0.00000 3.04378 D65 -1.11176 0.00000 0.00000 0.00000 0.00000 -1.11176 D66 -3.11036 0.00000 0.00000 0.00000 0.00000 -3.11036 D67 0.92966 0.00000 0.00000 0.00000 0.00000 0.92966 D68 -0.33807 0.00000 0.00000 0.00000 0.00000 -0.33806 D69 0.33806 0.00000 0.00000 0.00000 0.00000 0.33807 D70 -2.15993 0.00000 0.00000 0.00000 0.00000 -2.15993 D71 -0.18551 0.00000 0.00000 0.00000 0.00000 -0.18550 D72 2.47194 0.00000 0.00000 0.00000 0.00000 2.47194 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.77021 0.00000 0.00000 0.00000 0.00000 -1.77021 D75 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 D76 -1.91993 0.00000 0.00000 0.00000 0.00000 -1.91993 D77 2.59305 0.00000 0.00000 0.00000 0.00000 2.59305 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59305 0.00000 0.00000 0.00000 0.00000 -2.59305 D82 0.64614 0.00000 0.00000 0.00000 0.00000 0.64614 D83 2.44559 0.00000 0.00000 0.00000 0.00000 2.44558 D84 -1.28048 0.00000 0.00000 0.00000 0.00000 -1.28048 D85 2.37418 0.00000 0.00000 0.00000 0.00000 2.37417 D86 -1.78650 0.00000 0.00000 0.00000 0.00000 -1.78650 D87 0.29860 0.00000 0.00000 0.00000 0.00000 0.29860 D88 -0.29860 0.00000 0.00000 0.00000 0.00000 -0.29860 D89 -2.37418 0.00000 0.00000 0.00000 0.00000 -2.37417 D90 1.78650 0.00000 0.00000 0.00000 0.00000 1.78650 D91 -0.64614 0.00000 0.00000 0.00000 0.00000 -0.64614 D92 1.28048 0.00000 0.00000 0.00000 0.00000 1.28047 D93 -2.44558 0.00000 0.00000 0.00000 0.00000 -2.44559 D94 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 D95 0.18551 0.00000 0.00000 0.00000 0.00000 0.18551 D96 -2.47194 0.00000 0.00000 0.00000 0.00000 -2.47194 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.205984D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,18) 2.2975 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0978 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5144 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0975 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3831 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R15 R(5,15) 2.2975 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0863 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3376 -DE/DX = 0.0 ! ! R18 R(14,22) 2.3376 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3928 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3839 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0809 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,21) 1.1048 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! R26 R(18,22) 1.0809 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5332 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1238 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.7967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6107 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9757 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.3621 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.967 -DE/DX = 0.0 ! ! A8 A(3,2,18) 94.2531 -DE/DX = 0.0 ! ! A9 A(8,2,18) 99.5274 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.824 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.0112 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1837 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.1917 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9905 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.3151 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8241 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1917 -DE/DX = 0.0 ! ! A18 A(3,4,11) 110.9905 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0112 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.1837 -DE/DX = 0.0 ! ! A21 A(10,4,11) 105.3151 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6107 -DE/DX = 0.0 ! ! A23 A(4,5,12) 115.967 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.2531 -DE/DX = 0.0 ! ! A25 A(6,5,12) 118.9757 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3622 -DE/DX = 0.0 ! ! A27 A(12,5,15) 99.5274 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5331 -DE/DX = 0.0 ! ! A29 A(1,6,13) 119.7967 -DE/DX = 0.0 ! ! A30 A(5,6,13) 120.1238 -DE/DX = 0.0 ! ! A31 A(4,11,19) 101.4759 -DE/DX = 0.0 ! ! A32 A(3,14,22) 101.4758 -DE/DX = 0.0 ! ! A33 A(5,15,16) 102.3618 -DE/DX = 0.0 ! ! A34 A(5,15,18) 107.0605 -DE/DX = 0.0 ! ! A35 A(5,15,19) 88.5249 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9423 -DE/DX = 0.0 ! ! A37 A(16,15,19) 116.6342 -DE/DX = 0.0 ! ! A38 A(18,15,19) 127.0698 -DE/DX = 0.0 ! ! A39 A(15,16,17) 105.8931 -DE/DX = 0.0 ! ! A40 A(16,17,20) 109.6049 -DE/DX = 0.0 ! ! A41 A(16,17,21) 109.9155 -DE/DX = 0.0 ! ! A42 A(16,17,23) 107.257 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4837 -DE/DX = 0.0 ! ! A44 A(20,17,23) 109.6049 -DE/DX = 0.0 ! ! A45 A(21,17,23) 109.9155 -DE/DX = 0.0 ! ! A46 A(2,18,15) 107.0605 -DE/DX = 0.0 ! ! A47 A(2,18,22) 88.5249 -DE/DX = 0.0 ! ! A48 A(2,18,23) 102.3618 -DE/DX = 0.0 ! ! A49 A(15,18,22) 127.0698 -DE/DX = 0.0 ! ! A50 A(15,18,23) 108.9423 -DE/DX = 0.0 ! ! A51 A(22,18,23) 116.6342 -DE/DX = 0.0 ! ! A52 A(11,19,15) 104.205 -DE/DX = 0.0 ! ! A53 A(14,22,18) 104.2051 -DE/DX = 0.0 ! ! A54 A(17,23,18) 105.8931 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.4148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1935 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -65.9855 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -160.791 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -5.3994 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 99.8086 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 165.8418 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) -165.8418 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.6622 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 89.1261 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.3274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.2411 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -66.9705 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5759 -DE/DX = 0.0 ! ! D17 D(18,2,3,4) 69.4832 -DE/DX = 0.0 ! ! D18 D(18,2,3,7) -169.7285 -DE/DX = 0.0 ! ! D19 D(18,2,3,14) -55.182 -DE/DX = 0.0 ! ! D20 D(1,2,18,15) 57.0805 -DE/DX = 0.0 ! ! D21 D(1,2,18,22) -174.3956 -DE/DX = 0.0 ! ! D22 D(1,2,18,23) -57.4309 -DE/DX = 0.0 ! ! D23 D(3,2,18,15) -64.5515 -DE/DX = 0.0 ! ! D24 D(3,2,18,22) 63.9723 -DE/DX = 0.0 ! ! D25 D(3,2,18,23) -179.063 -DE/DX = 0.0 ! ! D26 D(8,2,18,15) 178.2107 -DE/DX = 0.0 ! ! D27 D(8,2,18,22) -53.2655 -DE/DX = 0.0 ! ! D28 D(8,2,18,23) 63.6992 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1126 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -124.2233 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) -120.1125 -DE/DX = 0.0 ! ! D33 D(7,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D34 D(7,3,4,11) 115.6642 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.2234 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6641 -DE/DX = 0.0 ! ! D37 D(14,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(2,3,14,22) 35.5712 -DE/DX = 0.0 ! ! D39 D(4,3,14,22) -90.1398 -DE/DX = 0.0 ! ! D40 D(7,3,14,22) 151.8176 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 31.6622 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) -172.2412 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -69.4833 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -89.1262 -DE/DX = 0.0 ! ! D45 D(10,4,5,12) 66.9704 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.7284 -DE/DX = 0.0 ! ! D47 D(11,4,5,6) 156.3274 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -47.576 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 55.1819 -DE/DX = 0.0 ! ! D50 D(3,4,11,19) 90.14 -DE/DX = 0.0 ! ! D51 D(5,4,11,19) -35.571 -DE/DX = 0.0 ! ! D52 D(10,4,11,19) -151.8174 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.4149 -DE/DX = 0.0 ! ! D54 D(4,5,6,13) 160.791 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 171.1936 -DE/DX = 0.0 ! ! D56 D(12,5,6,13) 5.3995 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.9855 -DE/DX = 0.0 ! ! D58 D(15,5,6,13) -99.8086 -DE/DX = 0.0 ! ! D59 D(4,5,15,16) 179.0629 -DE/DX = 0.0 ! ! D60 D(4,5,15,18) 64.5514 -DE/DX = 0.0 ! ! D61 D(4,5,15,19) -63.9724 -DE/DX = 0.0 ! ! D62 D(6,5,15,16) 57.4309 -DE/DX = 0.0 ! ! D63 D(6,5,15,18) -57.0806 -DE/DX = 0.0 ! ! D64 D(6,5,15,19) 174.3955 -DE/DX = 0.0 ! ! D65 D(12,5,15,16) -63.6992 -DE/DX = 0.0 ! ! D66 D(12,5,15,18) -178.2107 -DE/DX = 0.0 ! ! D67 D(12,5,15,19) 53.2654 -DE/DX = 0.0 ! ! D68 D(4,11,19,15) -19.3698 -DE/DX = 0.0 ! ! D69 D(3,14,22,18) 19.3696 -DE/DX = 0.0 ! ! D70 D(5,15,16,17) -123.755 -DE/DX = 0.0 ! ! D71 D(18,15,16,17) -10.6287 -DE/DX = 0.0 ! ! D72 D(19,15,16,17) 141.6317 -DE/DX = 0.0 ! ! D73 D(5,15,18,2) 0.0 -DE/DX = 0.0 ! ! D74 D(5,15,18,22) -101.4254 -DE/DX = 0.0 ! ! D75 D(5,15,18,23) 110.0039 -DE/DX = 0.0 ! ! D76 D(16,15,18,2) -110.0039 -DE/DX = 0.0 ! ! D77 D(16,15,18,22) 148.5707 -DE/DX = 0.0 ! ! D78 D(16,15,18,23) 0.0 -DE/DX = 0.0 ! ! D79 D(19,15,18,2) 101.4256 -DE/DX = 0.0 ! ! D80 D(19,15,18,22) 0.0001 -DE/DX = 0.0 ! ! D81 D(19,15,18,23) -148.5706 -DE/DX = 0.0 ! ! D82 D(5,15,19,11) 37.0211 -DE/DX = 0.0 ! ! D83 D(16,15,19,11) 140.1218 -DE/DX = 0.0 ! ! D84 D(18,15,19,11) -73.3659 -DE/DX = 0.0 ! ! D85 D(15,16,17,20) 136.0302 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) -102.3588 -DE/DX = 0.0 ! ! D87 D(15,16,17,23) 17.1084 -DE/DX = 0.0 ! ! D88 D(16,17,23,18) -17.1084 -DE/DX = 0.0 ! ! D89 D(20,17,23,18) -136.0302 -DE/DX = 0.0 ! ! D90 D(21,17,23,18) 102.3588 -DE/DX = 0.0 ! ! D91 D(2,18,22,14) -37.021 -DE/DX = 0.0 ! ! D92 D(15,18,22,14) 73.3659 -DE/DX = 0.0 ! ! D93 D(23,18,22,14) -140.1217 -DE/DX = 0.0 ! ! D94 D(2,18,23,17) 123.7549 -DE/DX = 0.0 ! ! D95 D(15,18,23,17) 10.6287 -DE/DX = 0.0 ! ! D96 D(22,18,23,17) -141.6317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813289 0.705178 1.466619 2 6 0 -1.101324 1.365994 0.286237 3 6 0 -2.082429 0.778742 -0.706658 4 6 0 -2.082502 -0.778365 -0.706850 5 6 0 -1.101455 -1.365957 0.285901 6 6 0 -0.813357 -0.705458 1.466445 7 1 0 -3.085983 1.139643 -0.446202 8 1 0 -0.962937 2.444361 0.238440 9 1 0 -0.372550 1.244873 2.300030 10 1 0 -3.086091 -1.139235 -0.446484 11 1 0 -1.884942 -1.171386 -1.712331 12 1 0 -0.963172 -2.444325 0.237839 13 1 0 -0.372670 -1.245401 2.299724 14 1 0 -1.884831 1.171992 -1.712042 15 6 0 0.754216 -0.691870 -0.889005 16 8 0 1.797205 -1.144156 -0.084262 17 6 0 2.587798 -0.000149 0.207499 18 6 0 0.754283 0.692017 -0.888836 19 1 0 0.446278 -1.343323 -1.694719 20 1 0 2.856300 -0.000291 1.267852 21 1 0 3.496144 -0.000116 -0.421314 22 1 0 0.446407 1.343697 -1.694391 23 8 0 1.797316 1.144005 -0.083983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383092 0.000000 3 C 2.517788 1.514355 0.000000 4 C 2.921604 2.558752 1.557107 0.000000 5 C 2.401402 2.731951 2.558752 1.514355 0.000000 6 C 1.410636 2.401402 2.921604 2.517789 1.383092 7 H 3.002129 2.127574 1.097819 2.180290 3.279078 8 H 2.134379 1.088260 2.218278 3.540193 3.813130 9 H 1.086323 2.145028 3.490149 4.007338 3.377048 10 H 3.496778 3.279078 2.180290 1.097819 2.127574 11 H 3.843912 3.323648 2.203039 1.097492 2.155143 12 H 3.384041 3.813130 3.540193 2.218278 1.088260 13 H 2.166326 3.377048 4.007339 3.490149 2.145028 14 H 3.386740 2.155143 1.097492 2.203039 3.323649 15 C 3.155595 3.009822 3.200391 2.843877 2.297457 16 O 3.555270 3.852220 4.374525 3.946334 2.930605 17 C 3.694626 3.934739 4.822175 4.822174 3.934738 18 C 2.829421 2.297460 2.843878 3.200390 3.009821 19 H 3.972017 3.695898 3.445835 2.773048 2.513731 20 H 3.742068 4.300360 5.375558 5.375557 4.300360 21 H 4.757409 4.848051 5.639903 5.639902 4.848050 22 H 3.462155 2.513733 2.773048 3.445833 3.695896 23 O 3.067929 2.930606 3.946334 4.374524 3.852219 6 7 8 9 10 6 C 0.000000 7 H 3.496777 0.000000 8 H 3.384041 2.584250 0.000000 9 H 2.166326 3.862070 2.457129 0.000000 10 H 3.002130 2.278878 4.221264 4.537689 0.000000 11 H 3.386739 2.895935 4.210609 4.921858 1.745326 12 H 2.134379 4.221263 4.888686 4.267511 2.584249 13 H 1.086323 4.537688 4.267511 2.490274 3.862070 14 H 3.843912 1.745326 2.504634 4.288244 2.895934 15 C 2.829420 4.277574 3.749092 3.897502 3.891519 16 O 3.067928 5.402986 4.538719 4.012499 4.896714 17 C 3.694626 5.823937 4.310952 3.833071 5.823936 18 C 3.155595 3.891521 2.700057 3.426992 4.277573 19 H 3.462154 4.494528 4.479905 4.829831 3.751982 20 H 3.742069 6.288732 4.650009 3.611274 6.288732 21 H 4.757408 6.680124 5.127782 4.891064 6.680123 22 H 3.972017 3.751984 2.633163 4.078708 4.494525 23 O 3.555271 4.896715 3.068204 3.225215 5.402986 11 12 13 14 15 11 H 0.000000 12 H 2.504635 0.000000 13 H 4.288244 2.457129 0.000000 14 H 2.343379 4.210611 4.921859 0.000000 15 C 2.805879 2.700055 3.426991 3.334058 0.000000 16 O 4.026109 3.068203 3.225214 4.644524 1.392839 17 C 5.006291 4.310952 3.833071 5.006293 2.245623 18 C 3.334055 3.749091 3.897503 2.805881 1.383887 19 H 2.337618 2.633160 4.078706 3.429458 1.080922 20 H 5.721217 4.650010 3.611275 5.721219 3.090157 21 H 5.656384 5.127781 4.891064 5.656387 2.866256 22 H 3.429453 4.479903 4.829831 2.337619 2.210639 23 O 4.644521 4.538719 4.012500 4.026111 2.259769 16 17 18 19 20 16 O 0.000000 17 C 1.420885 0.000000 18 C 2.259769 2.245623 0.000000 19 H 2.111456 3.163647 2.210639 0.000000 20 H 2.063570 1.093820 3.090157 4.048305 0.000000 21 H 2.075770 1.104761 2.866256 3.567555 1.806290 22 H 3.256774 3.163647 1.080922 2.687020 4.048305 23 O 2.288161 1.420885 1.392839 3.256774 2.063570 21 22 23 21 H 0.000000 22 H 3.567556 0.000000 23 O 2.075770 2.111456 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 0.813320 -0.705138 1.466636 2 6 0 1.101387 -1.365940 0.286255 3 6 0 2.082463 -0.778640 -0.706640 4 6 0 2.082462 0.778467 -0.706832 5 6 0 1.101386 1.366011 0.285918 6 6 0 0.813320 0.705499 1.466463 7 1 0 3.086035 -1.139493 -0.446185 8 1 0 0.963052 -2.444314 0.238458 9 1 0 0.372608 -1.244854 2.300048 10 1 0 3.086033 1.139385 -0.446467 11 1 0 1.884882 1.171478 -1.712314 12 1 0 0.963051 2.444372 0.237856 13 1 0 0.372607 1.245420 2.299742 14 1 0 1.884885 -1.171900 -1.712025 15 6 0 -0.754252 0.691835 -0.888987 16 8 0 -1.797263 1.144070 -0.084245 17 6 0 -2.587801 0.000025 0.207516 18 6 0 -0.754252 -0.692052 -0.888818 19 1 0 -0.446346 1.343302 -1.694702 20 1 0 -2.856303 0.000154 1.267870 21 1 0 -3.496146 -0.000052 -0.421296 22 1 0 -0.446344 -1.343717 -1.694373 23 8 0 -1.797263 -1.144091 -0.083965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547033 0.9995463 0.9278001 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05392 1.10862 1.10926 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17506 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29163 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52500 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63178 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82865 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00980 2.04419 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08378 2.10161 2.14052 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55439 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74496 2.76872 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08744 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06090 4.19341 Alpha virt. eigenvalues -- 4.25305 4.38481 4.40766 4.48632 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04298 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00022 -0.00033 3 2PX -0.00005 -0.00004 0.00004 0.00010 0.00005 4 2PY -0.00001 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00013 0.00014 6 3S -0.00094 -0.00006 0.00061 0.00019 0.00044 7 3PX 0.00011 0.00002 -0.00005 -0.00014 -0.00042 8 3PY -0.00030 -0.00003 -0.00014 0.00020 0.00129 9 3PZ 0.00031 0.00008 -0.00014 -0.00013 0.00061 10 4XX 0.00007 0.00004 -0.00003 -0.00016 -0.00016 11 4YY 0.00004 0.00003 0.00000 -0.00014 -0.00015 12 4ZZ 0.00003 0.00002 0.00001 -0.00017 -0.00014 13 4XY 0.00001 -0.00001 0.00002 -0.00004 -0.00009 14 4XZ 0.00001 0.00001 -0.00002 0.00004 0.00002 15 4YZ 0.00001 0.00000 -0.00001 0.00006 0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00026 17 2S -0.00010 -0.00009 0.00008 -0.00039 -0.00096 18 2PX -0.00002 -0.00004 -0.00004 0.00007 0.00005 19 2PY 0.00000 -0.00001 0.00003 -0.00005 -0.00012 20 2PZ 0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S 0.00090 0.00057 -0.00056 0.00139 0.00430 22 3PX 0.00005 0.00016 0.00021 -0.00081 -0.00127 23 3PY 0.00037 0.00021 -0.00039 0.00029 0.00142 24 3PZ -0.00019 -0.00032 -0.00034 -0.00002 0.00039 25 4XX 0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00001 -0.00002 0.00004 -0.00022 -0.00034 27 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 28 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 29 4XZ -0.00002 0.00000 0.00002 0.00009 0.00010 30 4YZ -0.00001 -0.00002 -0.00001 0.00000 -0.00001 31 3 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00006 32 2S 0.00012 0.00007 -0.00004 -0.00009 -0.00009 33 2PX -0.00002 0.00001 0.00004 0.00011 0.00014 34 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00002 35 2PZ -0.00002 -0.00002 0.00001 0.00004 -0.00002 36 3S -0.00092 -0.00051 -0.00002 0.00023 -0.00042 37 3PX 0.00049 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22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 207 2S -0.00001 -0.00031 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 23 O 1S 0.00000 0.00007 0.00000 0.00000 0.00000 212 2S -0.00006 -0.00110 0.00000 0.00000 0.00000 213 2PX 0.00001 0.00073 0.00000 0.00000 0.00000 214 2PY -0.00004 -0.00112 0.00000 0.00000 0.00000 215 2PZ -0.00019 -0.00457 0.00000 0.00000 0.00000 216 3S -0.00213 -0.00671 0.00002 0.00001 -0.00002 217 3PX 0.00066 0.00501 0.00002 0.00001 0.00003 218 3PY -0.00041 -0.00342 0.00006 0.00004 0.00003 219 3PZ -0.00413 -0.01726 0.00001 0.00009 -0.00001 220 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 221 4YY 0.00000 -0.00021 0.00000 0.00000 0.00000 222 4ZZ 0.00005 0.00069 0.00000 0.00000 0.00000 223 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 224 4XZ 0.00006 0.00017 0.00000 0.00000 0.00000 225 4YZ 0.00003 -0.00004 0.00000 0.00000 0.00000 201 202 203 204 205 201 21 H 1S 0.22765 202 2S 0.13195 0.22489 203 3PX 0.00000 0.00000 0.00035 204 3PY 0.00000 0.00000 0.00000 0.00007 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 206 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 207 2S 0.00002 0.00068 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 23 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 212 2S -0.00004 -0.00042 0.00000 0.00000 0.00000 213 2PX -0.00022 -0.00588 0.00000 0.00001 0.00000 214 2PY -0.00003 -0.00109 0.00000 0.00000 0.00000 215 2PZ -0.00004 -0.00125 0.00000 0.00000 0.00000 216 3S -0.00129 0.00047 0.00001 -0.00001 -0.00001 217 3PX -0.00539 -0.02462 0.00004 0.00013 -0.00001 218 3PY -0.00049 -0.00359 0.00008 0.00003 0.00000 219 3PZ -0.00091 -0.00537 -0.00001 0.00002 0.00001 220 4XX 0.00008 0.00053 0.00000 0.00000 0.00000 221 4YY -0.00001 -0.00031 0.00000 0.00000 0.00000 222 4ZZ -0.00001 -0.00033 0.00000 0.00000 0.00000 223 4XY 0.00002 -0.00015 0.00000 0.00000 0.00000 224 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 225 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 206 207 208 209 210 206 22 H 1S 0.21932 207 2S 0.11129 0.15333 208 3PX 0.00000 0.00000 0.00023 209 3PY 0.00000 0.00000 0.00000 0.00029 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 211 23 O 1S 0.00000 0.00013 0.00000 0.00000 0.00000 212 2S -0.00005 -0.00189 0.00000 0.00000 0.00000 213 2PX -0.00002 -0.00011 0.00000 0.00000 0.00000 214 2PY -0.00001 -0.00014 0.00000 0.00000 0.00000 215 2PZ -0.00014 -0.00386 0.00000 0.00000 0.00000 216 3S -0.00219 -0.01025 0.00002 0.00000 -0.00002 217 3PX 0.00018 0.00264 0.00006 0.00000 0.00002 218 3PY -0.00014 -0.00044 0.00000 -0.00002 0.00000 219 3PZ -0.00321 -0.01497 0.00006 -0.00001 0.00012 220 4XX 0.00002 0.00006 0.00000 0.00000 0.00000 221 4YY 0.00000 0.00013 0.00000 0.00000 0.00000 222 4ZZ 0.00004 0.00025 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 224 4XZ 0.00005 0.00008 0.00000 0.00000 0.00000 225 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07576 212 2S -0.04151 0.50132 213 2PX 0.00000 0.00000 0.61813 214 2PY 0.00000 0.00000 0.00000 0.66733 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.74372 216 3S -0.04155 0.45690 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18784 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21424 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.24851 220 4XX -0.00054 -0.00062 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00487 0.00000 0.00000 0.00000 222 4ZZ -0.00042 -0.00447 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76688 217 3PX 0.00000 0.23811 218 3PY 0.00000 0.00000 0.27595 219 3PZ 0.00000 0.00000 0.00000 0.33731 220 4XX -0.00063 0.00000 0.00000 0.00000 0.00074 221 4YY -0.01238 0.00000 0.00000 0.00000 -0.00010 222 4ZZ -0.00768 0.00000 0.00000 0.00000 0.00001 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00286 222 4ZZ -0.00011 0.00114 223 4XY 0.00000 0.00000 0.00155 224 4XZ 0.00000 0.00000 0.00000 0.00057 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70957 3 2PX 0.60573 4 2PY 0.74791 5 2PZ 0.71899 6 3S 0.49298 7 3PX 0.40005 8 3PY 0.19155 9 3PZ 0.20155 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 C 1S 1.99271 17 2S 0.70431 18 2PX 0.60213 19 2PY 0.72175 20 2PZ 0.69714 21 3S 0.59361 22 3PX 0.33582 23 3PY 0.23416 24 3PZ 0.24066 25 4XX -0.01625 26 4YY -0.00176 27 4ZZ -0.00557 28 4XY 0.00353 29 4XZ 0.00787 30 4YZ 0.00711 31 3 C 1S 1.99227 32 2S 0.68618 33 2PX 0.70622 34 2PY 0.68370 35 2PZ 0.70752 36 3S 0.57360 37 3PX 0.29142 38 3PY 0.25754 39 3PZ 0.28567 40 4XX -0.00591 41 4YY -0.00427 42 4ZZ -0.00581 43 4XY 0.00671 44 4XZ 0.00532 45 4YZ 0.00702 46 4 C 1S 1.99227 47 2S 0.68618 48 2PX 0.70622 49 2PY 0.68370 50 2PZ 0.70752 51 3S 0.57360 52 3PX 0.29142 53 3PY 0.25753 54 3PZ 0.28568 55 4XX -0.00591 56 4YY -0.00427 57 4ZZ -0.00581 58 4XY 0.00671 59 4XZ 0.00532 60 4YZ 0.00702 61 5 C 1S 1.99271 62 2S 0.70431 63 2PX 0.60213 64 2PY 0.72173 65 2PZ 0.69716 66 3S 0.59361 67 3PX 0.33582 68 3PY 0.23416 69 3PZ 0.24065 70 4XX -0.01625 71 4YY -0.00176 72 4ZZ -0.00556 73 4XY 0.00353 74 4XZ 0.00787 75 4YZ 0.00711 76 6 C 1S 1.99202 77 2S 0.70957 78 2PX 0.60573 79 2PY 0.74791 80 2PZ 0.71899 81 3S 0.49298 82 3PX 0.40005 83 3PY 0.19156 84 3PZ 0.20154 85 4XX -0.02170 86 4YY -0.00111 87 4ZZ -0.00426 88 4XY 0.00628 89 4XZ 0.00476 90 4YZ 0.01149 91 7 H 1S 0.53340 92 2S 0.34684 93 3PX 0.00652 94 3PY 0.00279 95 3PZ 0.00275 96 8 H 1S 0.53782 97 2S 0.36761 98 3PX 0.00279 99 3PY 0.00785 100 3PZ 0.00214 101 9 H 1S 0.53809 102 2S 0.36934 103 3PX 0.00385 104 3PY 0.00353 105 3PZ 0.00561 106 10 H 1S 0.53340 107 2S 0.34684 108 3PX 0.00652 109 3PY 0.00279 110 3PZ 0.00275 111 11 H 1S 0.53739 112 2S 0.36440 113 3PX 0.00258 114 3PY 0.00281 115 3PZ 0.00646 116 12 H 1S 0.53782 117 2S 0.36761 118 3PX 0.00279 119 3PY 0.00785 120 3PZ 0.00214 121 13 H 1S 0.53809 122 2S 0.36934 123 3PX 0.00385 124 3PY 0.00353 125 3PZ 0.00561 126 14 H 1S 0.53739 127 2S 0.36440 128 3PX 0.00258 129 3PY 0.00281 130 3PZ 0.00646 131 15 C 1S 1.99226 132 2S 0.70639 133 2PX 0.60574 134 2PY 0.75262 135 2PZ 0.64095 136 3S 0.47664 137 3PX 0.26583 138 3PY 0.16790 139 3PZ 0.24145 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 O 1S 1.99235 147 2S 0.89707 148 2PX 0.90386 149 2PY 0.96602 150 2PZ 1.04383 151 3S 1.02148 152 3PX 0.49058 153 3PY 0.56386 154 3PZ 0.60441 155 4XX 0.00234 156 4YY -0.00214 157 4ZZ -0.00825 158 4XY 0.00883 159 4XZ 0.00471 160 4YZ 0.00587 161 17 C 1S 1.99198 162 2S 0.71895 163 2PX 0.67304 164 2PY 0.53289 165 2PZ 0.76889 166 3S 0.41938 167 3PX 0.17460 168 3PY 0.09461 169 3PZ 0.26940 170 4XX -0.00121 171 4YY 0.00390 172 4ZZ -0.00471 173 4XY 0.02522 174 4XZ 0.01518 175 4YZ 0.01255 176 18 C 1S 1.99226 177 2S 0.70639 178 2PX 0.60574 179 2PY 0.75265 180 2PZ 0.64092 181 3S 0.47664 182 3PX 0.26583 183 3PY 0.16790 184 3PZ 0.24146 185 4XX -0.00765 186 4YY 0.00028 187 4ZZ -0.00839 188 4XY 0.01199 189 4XZ 0.01159 190 4YZ 0.01242 191 19 H 1S 0.53366 192 2S 0.33538 193 3PX 0.00314 194 3PY 0.00425 195 3PZ 0.00605 196 20 H 1S 0.54564 197 2S 0.33169 198 3PX 0.00209 199 3PY 0.00107 200 3PZ 0.00776 201 21 H 1S 0.54475 202 2S 0.35758 203 3PX 0.00574 204 3PY 0.00116 205 3PZ 0.00379 206 22 H 1S 0.53366 207 2S 0.33538 208 3PX 0.00314 209 3PY 0.00425 210 3PZ 0.00604 211 23 O 1S 1.99235 212 2S 0.89707 213 2PX 0.90386 214 2PY 0.96602 215 2PZ 1.04384 216 3S 1.02148 217 3PX 0.49058 218 3PY 0.56386 219 3PZ 0.60441 220 4XX 0.00234 221 4YY -0.00213 222 4ZZ -0.00825 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818153 0.559878 -0.029267 -0.028527 -0.045033 0.515924 2 C 0.559878 4.967489 0.370080 -0.037162 -0.024129 -0.045033 3 C -0.029267 0.370080 4.967731 0.332939 -0.037162 -0.028527 4 C -0.028527 -0.037162 0.332939 4.967731 0.370080 -0.029267 5 C -0.045033 -0.024129 -0.037162 0.370080 4.967489 0.559878 6 C 0.515924 -0.045033 -0.028527 -0.029267 0.559878 4.818154 7 H -0.005954 -0.035074 0.378314 -0.035255 0.002363 0.001868 8 H -0.037075 0.372388 -0.051644 0.005274 0.000183 0.007073 9 H 0.376925 -0.047153 0.005447 -0.000059 0.005745 -0.048276 10 H 0.001868 0.002363 -0.035255 0.378314 -0.035074 -0.005953 11 H 0.000902 0.001760 -0.029229 0.365185 -0.037318 0.003701 12 H 0.007073 0.000183 0.005274 -0.051644 0.372388 -0.037075 13 H -0.048276 0.005745 -0.000059 0.005447 -0.047153 0.376925 14 H 0.003701 -0.037318 0.365185 -0.029229 0.001760 0.000902 15 C -0.027203 -0.006195 -0.008329 -0.016308 0.111984 -0.014383 16 O 0.002491 -0.000027 0.000182 0.000340 -0.020554 0.001433 17 C 0.002103 0.001017 0.000009 0.000009 0.001017 0.002103 18 C -0.014383 0.111984 -0.016308 -0.008329 -0.006195 -0.027203 19 H 0.001155 0.001523 0.000206 -0.002767 -0.024670 -0.000234 20 H -0.000030 0.000222 -0.000003 -0.000003 0.000222 -0.000030 21 H 0.000171 -0.000104 0.000003 0.000003 -0.000104 0.000171 22 H -0.000235 -0.024670 -0.002767 0.000206 0.001523 0.001155 23 O 0.001433 -0.020554 0.000340 0.000182 -0.000027 0.002491 7 8 9 10 11 12 1 C -0.005954 -0.037075 0.376925 0.001868 0.000902 0.007073 2 C -0.035074 0.372388 -0.047153 0.002363 0.001760 0.000183 3 C 0.378314 -0.051644 0.005447 -0.035255 -0.029229 0.005274 4 C -0.035255 0.005274 -0.000059 0.378314 0.365185 -0.051644 5 C 0.002363 0.000183 0.005745 -0.035074 -0.037318 0.372388 6 C 0.001868 0.007073 -0.048276 -0.005953 0.003701 -0.037075 7 H 0.635980 -0.000863 -0.000057 -0.012370 0.004889 -0.000116 8 H -0.000863 0.641151 -0.008520 -0.000116 -0.000169 -0.000004 9 H -0.000057 -0.008520 0.643526 -0.000001 0.000016 -0.000153 10 H -0.012370 -0.000116 -0.000001 0.635980 -0.043609 -0.000863 11 H 0.004889 -0.000169 0.000016 -0.043609 0.660572 -0.001711 12 H -0.000116 -0.000004 -0.000153 -0.000863 -0.001711 0.641151 13 H -0.000001 -0.000153 -0.007616 -0.000057 -0.000195 -0.008520 14 H -0.043609 -0.001711 -0.000195 0.004889 -0.012933 -0.000169 15 C 0.000407 0.001023 0.000268 0.002053 -0.005765 -0.008895 16 O -0.000001 -0.000014 -0.000014 -0.000026 0.000146 0.000674 17 C 0.000000 -0.000071 0.000110 0.000000 -0.000011 -0.000071 18 C 0.002053 -0.008894 -0.000075 0.000407 0.000505 0.001023 19 H 0.000013 -0.000047 0.000012 -0.000262 0.007394 -0.000276 20 H 0.000000 0.000004 0.000092 0.000000 -0.000001 0.000004 21 H 0.000000 0.000000 0.000002 0.000000 0.000001 0.000000 22 H -0.000262 -0.000276 -0.000106 0.000013 -0.000488 -0.000047 23 O -0.000026 0.000674 0.000500 -0.000001 -0.000005 -0.000014 13 14 15 16 17 18 1 C -0.048276 0.003701 -0.027203 0.002491 0.002103 -0.014383 2 C 0.005745 -0.037318 -0.006195 -0.000027 0.001017 0.111984 3 C -0.000059 0.365185 -0.008329 0.000182 0.000009 -0.016308 4 C 0.005447 -0.029229 -0.016308 0.000340 0.000009 -0.008329 5 C -0.047153 0.001760 0.111984 -0.020554 0.001017 -0.006195 6 C 0.376925 0.000902 -0.014383 0.001433 0.002103 -0.027203 7 H -0.000001 -0.043609 0.000407 -0.000001 0.000000 0.002053 8 H -0.000153 -0.001711 0.001023 -0.000014 -0.000071 -0.008894 9 H -0.007616 -0.000195 0.000268 -0.000014 0.000110 -0.000075 10 H -0.000057 0.004889 0.002053 -0.000026 0.000000 0.000407 11 H -0.000195 -0.012933 -0.005765 0.000146 -0.000011 0.000505 12 H -0.008520 -0.000169 -0.008895 0.000674 -0.000071 0.001023 13 H 0.643526 0.000016 -0.000075 0.000500 0.000110 0.000268 14 H 0.000016 0.660572 0.000505 -0.000005 -0.000011 -0.005765 15 C -0.000075 0.000505 4.863868 0.229503 -0.060597 0.509241 16 O 0.000500 -0.000005 0.229503 8.217356 0.265486 -0.041709 17 C 0.000110 -0.000011 -0.060597 0.265486 4.533649 -0.060597 18 C 0.000268 -0.005765 0.509241 -0.041709 -0.060597 4.863867 19 H -0.000106 -0.000488 0.375795 -0.033541 0.005298 -0.044832 20 H 0.000092 -0.000001 0.004914 -0.033611 0.379870 0.004914 21 H 0.000002 0.000001 0.004741 -0.049994 0.354452 0.004741 22 H 0.000012 0.007394 -0.044832 0.002105 0.005298 0.375795 23 O -0.000014 0.000146 -0.041709 -0.045895 0.265486 0.229503 19 20 21 22 23 1 C 0.001155 -0.000030 0.000171 -0.000235 0.001433 2 C 0.001523 0.000222 -0.000104 -0.024670 -0.020554 3 C 0.000206 -0.000003 0.000003 -0.002767 0.000340 4 C -0.002767 -0.000003 0.000003 0.000206 0.000182 5 C -0.024670 0.000222 -0.000104 0.001523 -0.000027 6 C -0.000234 -0.000030 0.000171 0.001155 0.002491 7 H 0.000013 0.000000 0.000000 -0.000262 -0.000026 8 H -0.000047 0.000004 0.000000 -0.000276 0.000674 9 H 0.000012 0.000092 0.000002 -0.000106 0.000500 10 H -0.000262 0.000000 0.000000 0.000013 -0.000001 11 H 0.007394 -0.000001 0.000001 -0.000488 -0.000005 12 H -0.000276 0.000004 0.000000 -0.000047 -0.000014 13 H -0.000106 0.000092 0.000002 0.000012 -0.000014 14 H -0.000488 -0.000001 0.000001 0.007394 0.000146 15 C 0.375795 0.004914 0.004741 -0.044832 -0.041709 16 O -0.033541 -0.033611 -0.049994 0.002105 -0.045895 17 C 0.005298 0.379870 0.354452 0.005298 0.265486 18 C -0.044832 0.004914 0.004741 0.375795 0.229503 19 H 0.596143 -0.000319 0.000718 -0.000350 0.002105 20 H -0.000319 0.635440 -0.069606 -0.000319 -0.033611 21 H 0.000718 -0.069606 0.717089 0.000718 -0.049994 22 H -0.000350 -0.000319 0.000718 0.596143 -0.033541 23 O 0.002105 -0.033611 -0.049994 -0.033541 8.217356 Mulliken charges: 1 1 C -0.055795 2 C -0.117214 3 C -0.187160 4 C -0.187159 5 C -0.117214 6 C -0.055795 7 H 0.107699 8 H 0.081785 9 H 0.079581 10 H 0.107699 11 H 0.086362 12 H 0.081785 13 H 0.079581 14 H 0.086363 15 C 0.129991 16 O -0.494826 17 C 0.305339 18 C 0.129991 19 H 0.117531 20 H 0.111760 21 H 0.086989 22 H 0.117531 23 O -0.494826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023787 2 C -0.035429 3 C 0.006902 4 C 0.006902 5 C -0.035429 6 C 0.023786 15 C 0.247522 16 O -0.494826 17 C 0.504089 18 C 0.247522 23 O -0.494826 Electronic spatial extent (au): = 1484.5037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= -0.0001 Z= -1.0822 Tot= 1.0906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4513 YY= -66.3479 ZZ= -62.1799 XY= -0.0003 XZ= -2.8325 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5417 YY= -2.3549 ZZ= 1.8131 XY= -0.0003 XZ= -2.8325 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8734 YYY= -0.0010 ZZZ= -0.9570 XYY= 4.1260 XXY= 0.0000 XXZ= 0.4503 XZZ= -10.9233 YZZ= 0.0006 YYZ= -2.7880 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8150 YYYY= -453.9222 ZZZZ= -375.3080 XXXY= -0.0023 XXXZ= -18.8835 YYYX= -0.0005 YYYZ= 0.0061 ZZZX= -10.4228 ZZZY= 0.0035 XXYY= -281.2471 XXZZ= -254.8896 YYZZ= -134.6240 XXYZ= 0.0032 YYXZ= -1.2696 ZZXY= -0.0010 N-N= 6.492898377907D+02 E-N=-2.463736243826D+03 KE= 4.958946703016D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168652 29.026156 2 O -19.168648 29.026496 3 O -10.286950 15.888969 4 O -10.237829 15.881346 5 O -10.237224 15.892869 6 O -10.186000 15.882232 7 O -10.185832 15.888495 8 O -10.185287 15.892388 9 O -10.185272 15.885628 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102318 2.293208 13 O -1.006624 2.786101 14 O -0.831090 1.397119 15 O -0.761225 1.736978 16 O -0.736251 1.479451 17 O -0.730187 1.516978 18 O -0.641483 1.873023 19 O -0.607601 1.688522 20 O -0.606646 1.520649 21 O -0.585230 1.409149 22 O -0.528300 1.343725 23 O -0.500147 1.235623 24 O -0.494167 0.985944 25 O -0.470211 1.375192 26 O -0.452819 1.139110 27 O -0.450783 1.552630 28 O -0.439633 1.445021 29 O -0.408827 1.373796 30 O -0.396871 1.221316 31 O -0.388219 1.327182 32 O -0.379313 1.734784 33 O -0.362450 1.609854 34 O -0.351007 2.008816 35 O -0.345862 1.369723 36 O -0.328631 2.072731 37 O -0.322254 1.466273 38 O -0.316973 1.375522 39 O -0.274827 1.485596 40 O -0.196858 1.364846 41 O -0.190924 1.730232 42 V -0.005198 1.487583 43 V 0.014636 1.606570 44 V 0.080985 0.916309 45 V 0.108334 1.696315 46 V 0.112368 1.189491 47 V 0.119716 0.933906 48 V 0.130477 1.026736 49 V 0.133631 1.176972 50 V 0.144411 1.764236 51 V 0.154330 1.482179 52 V 0.169336 1.329680 53 V 0.171402 1.174231 54 V 0.174998 1.492047 55 V 0.179409 1.648458 56 V 0.197287 1.279427 57 V 0.203284 1.209690 58 V 0.211848 2.231821 59 V 0.242208 1.370091 60 V 0.242295 1.417958 61 V 0.247984 1.298531 62 V 0.304658 1.654463 63 V 0.315373 1.455468 64 V 0.326514 1.785832 65 V 0.374441 2.399283 66 V 0.432947 1.965947 67 V 0.468330 1.801583 68 V 0.479459 1.846002 69 V 0.483596 1.697271 70 V 0.501958 1.972935 71 V 0.528598 2.057458 72 V 0.531490 2.120910 73 V 0.545312 2.658184 74 V 0.568188 2.009696 75 V 0.571702 2.111145 76 V 0.574412 1.878207 77 V 0.579851 2.302284 78 V 0.604814 2.032078 79 V 0.617117 1.909331 80 V 0.643113 2.544372 81 V 0.649920 2.596751 82 V 0.678486 2.400250 83 V 0.685251 2.202276 84 V 0.719081 2.403473 85 V 0.731803 2.492666 86 V 0.737261 2.069740 87 V 0.756625 2.594918 88 V 0.793087 2.648119 89 V 0.800040 2.447638 90 V 0.812037 2.574490 91 V 0.825483 2.484894 92 V 0.832379 2.418324 93 V 0.834011 2.608153 94 V 0.842911 2.339095 95 V 0.846804 2.592481 96 V 0.866873 2.402147 97 V 0.868541 2.574904 98 V 0.878263 2.663517 99 V 0.883181 2.364564 100 V 0.885861 2.456137 101 V 0.903839 2.566348 102 V 0.934196 2.494637 103 V 0.937538 2.627607 104 V 0.962588 2.426174 105 V 0.972531 2.799327 106 V 1.007184 2.575056 107 V 1.035436 2.338748 108 V 1.053920 2.686158 109 V 1.108617 2.432298 110 V 1.109260 2.621979 111 V 1.127814 2.503996 112 V 1.139306 2.850139 113 V 1.175061 2.704286 114 V 1.188941 2.358132 115 V 1.243596 2.394473 116 V 1.268591 2.649557 117 V 1.291631 2.452669 118 V 1.299753 2.987152 119 V 1.351174 2.490917 120 V 1.355300 2.457208 121 V 1.392049 2.506874 122 V 1.418922 2.577460 123 V 1.439483 2.598818 124 V 1.467261 2.603698 125 V 1.525000 2.818040 126 V 1.534538 2.746139 127 V 1.587132 2.711132 128 V 1.612278 2.746533 129 V 1.631782 2.760354 130 V 1.672273 2.689906 131 V 1.691653 2.728222 132 V 1.692862 2.837549 133 V 1.726024 3.017834 134 V 1.750134 2.893595 135 V 1.828648 3.038893 136 V 1.842187 3.113482 137 V 1.848390 3.109196 138 V 1.874979 3.088027 139 V 1.878893 3.123800 140 V 1.893069 3.190979 141 V 1.894646 3.092092 142 V 1.928991 3.059559 143 V 1.929178 3.275358 144 V 1.944048 3.357116 145 V 1.949327 3.788431 146 V 1.964333 3.320400 147 V 1.979099 3.229033 148 V 2.006767 3.316018 149 V 2.009796 3.273749 150 V 2.044185 3.267875 151 V 2.044604 3.196501 152 V 2.055523 3.261489 153 V 2.083779 3.244403 154 V 2.101605 3.397193 155 V 2.140523 3.307197 156 V 2.170360 3.341014 157 V 2.178295 3.509434 158 V 2.244721 3.494240 159 V 2.249629 3.395902 160 V 2.263738 3.201330 161 V 2.277002 3.444328 162 V 2.299901 3.590004 163 V 2.320203 3.622386 164 V 2.337362 3.579462 165 V 2.366583 3.509936 166 V 2.375498 3.514804 167 V 2.383450 3.645324 168 V 2.419302 3.546150 169 V 2.429243 3.603377 170 V 2.452396 3.675894 171 V 2.454874 3.503476 172 V 2.477357 3.674550 173 V 2.484736 3.736536 174 V 2.499220 3.522363 175 V 2.530747 3.789682 176 V 2.542984 3.702106 177 V 2.554394 3.743667 178 V 2.555991 3.726675 179 V 2.584066 3.741545 180 V 2.591346 3.878024 181 V 2.595236 3.655184 182 V 2.613090 3.790479 183 V 2.626669 3.924477 184 V 2.656290 3.980189 185 V 2.706833 3.819804 186 V 2.731843 4.060924 187 V 2.740730 3.978162 188 V 2.744963 4.003976 189 V 2.768720 3.983128 190 V 2.774761 3.825120 191 V 2.778276 4.075502 192 V 2.788016 4.224862 193 V 2.850344 4.226635 194 V 2.868499 4.590010 195 V 2.891152 4.105083 196 V 2.926829 4.213282 197 V 2.962954 4.313961 198 V 2.982408 4.342971 199 V 3.059940 4.618652 200 V 3.087444 4.566756 201 V 3.138586 4.927175 202 V 3.232524 4.930056 203 V 3.242781 5.004747 204 V 3.254923 4.780673 205 V 3.272154 5.058919 206 V 3.283267 5.042706 207 V 3.332032 5.049415 208 V 3.357359 5.092845 209 V 3.408569 5.023742 210 V 3.416186 5.059352 211 V 3.468043 5.253447 212 V 3.543188 5.190230 213 V 3.646184 5.823321 214 V 3.760947 5.663596 215 V 4.060904 10.844963 216 V 4.193408 10.096446 217 V 4.253052 10.755268 218 V 4.384813 10.037695 219 V 4.407656 10.112837 220 V 4.486321 10.199625 221 V 4.505341 9.839986 222 V 4.582552 10.331107 223 V 4.693471 10.338321 224 V 4.780084 10.414954 225 V 5.042981 11.563920 Total kinetic energy from orbitals= 4.958946703016D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|29 -Jan-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity gfprint integral=grid=ultrafine pop=full||Title Card Required ||0,1|C,-0.8132886458,0.7051777367,1.4666186447|C,-1.1013241642,1.3659 94403,0.2862370583|C,-2.0824285276,0.7787417813,-0.7066579301|C,-2.082 5024064,-0.7783652828,-0.706850088|C,-1.1014547748,-1.3659566072,0.285 9006412|C,-0.813356501,-0.7054583795,1.4664452998|H,-3.0859825626,1.13 96427185,-0.4462022883|H,-0.9629369957,2.44436098,0.2384404165|H,-0.37 25502557,1.2448730394,2.3000304644|H,-3.0860909311,-1.1392352749,-0.44 648448|H,-1.8849415397,-1.1713864302,-1.71233133|H,-0.9631717962,-2.44 43248076,0.2378387117|H,-0.3726700992,-1.2454010275,2.2997243738|H,-1. 8848313256,1.1719923739,-1.7120423005|C,0.7542161571,-0.6918702014,-0. 889005065|O,1.7972053499,-1.1441555388,-0.0842622612|C,2.587798312,-0. 0001488599,0.2074985324|C,0.754283001,0.6920168433,-0.8888360287|H,0.4 462778984,-1.3433231423,-1.6947194231|H,2.8562999404,-0.0002912681,1.2 678522604|H,3.4961437408,-0.0001157587,-0.4213138847|H,0.446406594,1.3 436965173,-1.694390559|O,1.797315532,1.1440051855,-0.0839827648||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=7.219e-009|RMSF=6.9 20e-007|Dipole=-0.0528909,0.0000544,-0.4257866|Quadrupole=0.4027762,-1 .75078,1.3480037,-0.0003594,2.1058705,-0.0004796|PG=C01 [X(C9H12O2)]|| @ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 13 minutes 46.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 14:18:59 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_2b31pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8132886458,0.7051777367,1.4666186447 C,0,-1.1013241642,1.365994403,0.2862370583 C,0,-2.0824285276,0.7787417813,-0.7066579301 C,0,-2.0825024064,-0.7783652828,-0.706850088 C,0,-1.1014547748,-1.3659566072,0.2859006412 C,0,-0.813356501,-0.7054583795,1.4664452998 H,0,-3.0859825626,1.1396427185,-0.4462022883 H,0,-0.9629369957,2.44436098,0.2384404165 H,0,-0.3725502557,1.2448730394,2.3000304644 H,0,-3.0860909311,-1.1392352749,-0.44648448 H,0,-1.8849415397,-1.1713864302,-1.71233133 H,0,-0.9631717962,-2.4443248076,0.2378387117 H,0,-0.3726700992,-1.2454010275,2.2997243738 H,0,-1.8848313256,1.1719923739,-1.7120423005 C,0,0.7542161571,-0.6918702014,-0.889005065 O,0,1.7972053499,-1.1441555388,-0.0842622612 C,0,2.587798312,-0.0001488599,0.2074985324 C,0,0.754283001,0.6920168433,-0.8888360287 H,0,0.4462778984,-1.3433231423,-1.6947194231 H,0,2.8562999404,-0.0002912681,1.2678522604 H,0,3.4961437408,-0.0001157587,-0.4213138847 H,0,0.446406594,1.3436965173,-1.694390559 O,0,1.797315532,1.1440051855,-0.0839827648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.2975 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5571 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5144 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.2975 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.3376 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.3376 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0809 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4209 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.0809 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5332 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1238 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 119.7967 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6107 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9757 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.3621 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.967 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 94.2531 calculate D2E/DX2 analytically ! ! A9 A(8,2,18) 99.5274 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.824 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 108.0112 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.1837 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.1917 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9905 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.3151 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8241 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1917 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 110.9905 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0112 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.1837 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 105.3151 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6107 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 115.967 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 94.2531 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 118.9757 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.3622 calculate D2E/DX2 analytically ! ! A27 A(12,5,15) 99.5274 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5331 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 119.7967 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 120.1238 calculate D2E/DX2 analytically ! ! A31 A(4,11,19) 101.4759 calculate D2E/DX2 analytically ! ! A32 A(3,14,22) 101.4758 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 102.3618 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 107.0605 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 88.5249 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.9423 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 116.6342 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 127.0698 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 105.8931 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 109.6049 calculate D2E/DX2 analytically ! ! A41 A(16,17,21) 109.9155 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 107.257 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.4837 calculate D2E/DX2 analytically ! ! A44 A(20,17,23) 109.6049 calculate D2E/DX2 analytically ! ! A45 A(21,17,23) 109.9155 calculate D2E/DX2 analytically ! ! A46 A(2,18,15) 107.0605 calculate D2E/DX2 analytically ! ! A47 A(2,18,22) 88.5249 calculate D2E/DX2 analytically ! ! A48 A(2,18,23) 102.3618 calculate D2E/DX2 analytically ! ! A49 A(15,18,22) 127.0698 calculate D2E/DX2 analytically ! ! A50 A(15,18,23) 108.9423 calculate D2E/DX2 analytically ! ! A51 A(22,18,23) 116.6342 calculate D2E/DX2 analytically ! ! A52 A(11,19,15) 104.205 calculate D2E/DX2 analytically ! ! A53 A(14,22,18) 104.2051 calculate D2E/DX2 analytically ! ! A54 A(17,23,18) 105.8931 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.4148 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1935 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -65.9855 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -160.791 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -5.3994 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,18) 99.8086 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 165.8418 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) -165.8418 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.6622 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 89.1261 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.3274 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.2411 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -66.9705 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.5759 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,4) 69.4832 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,7) -169.7285 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,14) -55.182 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,15) 57.0805 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,22) -174.3956 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,23) -57.4309 calculate D2E/DX2 analytically ! ! D23 D(3,2,18,15) -64.5515 calculate D2E/DX2 analytically ! ! D24 D(3,2,18,22) 63.9723 calculate D2E/DX2 analytically ! ! D25 D(3,2,18,23) -179.063 calculate D2E/DX2 analytically ! ! D26 D(8,2,18,15) 178.2107 calculate D2E/DX2 analytically ! ! D27 D(8,2,18,22) -53.2655 calculate D2E/DX2 analytically ! ! D28 D(8,2,18,23) 63.6992 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1126 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -124.2233 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) -120.1125 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,11) 115.6642 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.2234 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6641 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,11) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,22) 35.5712 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,22) -90.1398 calculate D2E/DX2 analytically ! ! D40 D(7,3,14,22) 151.8176 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 31.6622 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,12) -172.2412 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -69.4833 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -89.1262 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,12) 66.9704 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.7284 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,6) 156.3274 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,12) -47.576 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,15) 55.1819 calculate D2E/DX2 analytically ! ! D50 D(3,4,11,19) 90.14 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,19) -35.571 calculate D2E/DX2 analytically ! ! D52 D(10,4,11,19) -151.8174 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.4149 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,13) 160.791 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,1) 171.1936 calculate D2E/DX2 analytically ! ! D56 D(12,5,6,13) 5.3995 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 65.9855 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,13) -99.8086 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,16) 179.0629 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,18) 64.5514 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,19) -63.9724 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,16) 57.4309 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,18) -57.0806 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,19) 174.3955 calculate D2E/DX2 analytically ! ! D65 D(12,5,15,16) -63.6992 calculate D2E/DX2 analytically ! ! D66 D(12,5,15,18) -178.2107 calculate D2E/DX2 analytically ! ! D67 D(12,5,15,19) 53.2654 calculate D2E/DX2 analytically ! ! D68 D(4,11,19,15) -19.3698 calculate D2E/DX2 analytically ! ! D69 D(3,14,22,18) 19.3696 calculate D2E/DX2 analytically ! ! D70 D(5,15,16,17) -123.755 calculate D2E/DX2 analytically ! ! D71 D(18,15,16,17) -10.6287 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,17) 141.6317 calculate D2E/DX2 analytically ! ! D73 D(5,15,18,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(5,15,18,22) -101.4254 calculate D2E/DX2 analytically ! ! D75 D(5,15,18,23) 110.0039 calculate D2E/DX2 analytically ! ! D76 D(16,15,18,2) -110.0039 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,22) 148.5707 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,23) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,15,18,2) 101.4256 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,22) 0.0001 calculate D2E/DX2 analytically ! ! D81 D(19,15,18,23) -148.5706 calculate D2E/DX2 analytically ! ! D82 D(5,15,19,11) 37.0211 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,11) 140.1218 calculate D2E/DX2 analytically ! ! D84 D(18,15,19,11) -73.3659 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,20) 136.0302 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,21) -102.3588 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,23) 17.1084 calculate D2E/DX2 analytically ! ! D88 D(16,17,23,18) -17.1084 calculate D2E/DX2 analytically ! ! D89 D(20,17,23,18) -136.0302 calculate D2E/DX2 analytically ! ! D90 D(21,17,23,18) 102.3588 calculate D2E/DX2 analytically ! ! D91 D(2,18,22,14) -37.021 calculate D2E/DX2 analytically ! ! D92 D(15,18,22,14) 73.3659 calculate D2E/DX2 analytically ! ! D93 D(23,18,22,14) -140.1217 calculate D2E/DX2 analytically ! ! D94 D(2,18,23,17) 123.7549 calculate D2E/DX2 analytically ! ! D95 D(15,18,23,17) 10.6287 calculate D2E/DX2 analytically ! ! D96 D(22,18,23,17) -141.6317 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 -0.813289 0.705178 1.466619 2 6 0 -1.101324 1.365994 0.286237 3 6 0 -2.082429 0.778742 -0.706658 4 6 0 -2.082502 -0.778365 -0.706850 5 6 0 -1.101455 -1.365957 0.285901 6 6 0 -0.813357 -0.705458 1.466445 7 1 0 -3.085983 1.139643 -0.446202 8 1 0 -0.962937 2.444361 0.238440 9 1 0 -0.372550 1.244873 2.300030 10 1 0 -3.086091 -1.139235 -0.446484 11 1 0 -1.884942 -1.171386 -1.712331 12 1 0 -0.963172 -2.444325 0.237839 13 1 0 -0.372670 -1.245401 2.299724 14 1 0 -1.884831 1.171992 -1.712042 15 6 0 0.754216 -0.691870 -0.889005 16 8 0 1.797205 -1.144156 -0.084262 17 6 0 2.587798 -0.000149 0.207499 18 6 0 0.754283 0.692017 -0.888836 19 1 0 0.446278 -1.343323 -1.694719 20 1 0 2.856300 -0.000291 1.267852 21 1 0 3.496144 -0.000116 -0.421314 22 1 0 0.446407 1.343697 -1.694391 23 8 0 1.797316 1.144005 -0.083983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383092 0.000000 3 C 2.517788 1.514355 0.000000 4 C 2.921604 2.558752 1.557107 0.000000 5 C 2.401402 2.731951 2.558752 1.514355 0.000000 6 C 1.410636 2.401402 2.921604 2.517789 1.383092 7 H 3.002129 2.127574 1.097819 2.180290 3.279078 8 H 2.134379 1.088260 2.218278 3.540193 3.813130 9 H 1.086323 2.145028 3.490149 4.007338 3.377048 10 H 3.496778 3.279078 2.180290 1.097819 2.127574 11 H 3.843912 3.323648 2.203039 1.097492 2.155143 12 H 3.384041 3.813130 3.540193 2.218278 1.088260 13 H 2.166326 3.377048 4.007339 3.490149 2.145028 14 H 3.386740 2.155143 1.097492 2.203039 3.323649 15 C 3.155595 3.009822 3.200391 2.843877 2.297457 16 O 3.555270 3.852220 4.374525 3.946334 2.930605 17 C 3.694626 3.934739 4.822175 4.822174 3.934738 18 C 2.829421 2.297460 2.843878 3.200390 3.009821 19 H 3.972017 3.695898 3.445835 2.773048 2.513731 20 H 3.742068 4.300360 5.375558 5.375557 4.300360 21 H 4.757409 4.848051 5.639903 5.639902 4.848050 22 H 3.462155 2.513733 2.773048 3.445833 3.695896 23 O 3.067929 2.930606 3.946334 4.374524 3.852219 6 7 8 9 10 6 C 0.000000 7 H 3.496777 0.000000 8 H 3.384041 2.584250 0.000000 9 H 2.166326 3.862070 2.457129 0.000000 10 H 3.002130 2.278878 4.221264 4.537689 0.000000 11 H 3.386739 2.895935 4.210609 4.921858 1.745326 12 H 2.134379 4.221263 4.888686 4.267511 2.584249 13 H 1.086323 4.537688 4.267511 2.490274 3.862070 14 H 3.843912 1.745326 2.504634 4.288244 2.895934 15 C 2.829420 4.277574 3.749092 3.897502 3.891519 16 O 3.067928 5.402986 4.538719 4.012499 4.896714 17 C 3.694626 5.823937 4.310952 3.833071 5.823936 18 C 3.155595 3.891521 2.700057 3.426992 4.277573 19 H 3.462154 4.494528 4.479905 4.829831 3.751982 20 H 3.742069 6.288732 4.650009 3.611274 6.288732 21 H 4.757408 6.680124 5.127782 4.891064 6.680123 22 H 3.972017 3.751984 2.633163 4.078708 4.494525 23 O 3.555271 4.896715 3.068204 3.225215 5.402986 11 12 13 14 15 11 H 0.000000 12 H 2.504635 0.000000 13 H 4.288244 2.457129 0.000000 14 H 2.343379 4.210611 4.921859 0.000000 15 C 2.805879 2.700055 3.426991 3.334058 0.000000 16 O 4.026109 3.068203 3.225214 4.644524 1.392839 17 C 5.006291 4.310952 3.833071 5.006293 2.245623 18 C 3.334055 3.749091 3.897503 2.805881 1.383887 19 H 2.337618 2.633160 4.078706 3.429458 1.080922 20 H 5.721217 4.650010 3.611275 5.721219 3.090157 21 H 5.656384 5.127781 4.891064 5.656387 2.866256 22 H 3.429453 4.479903 4.829831 2.337619 2.210639 23 O 4.644521 4.538719 4.012500 4.026111 2.259769 16 17 18 19 20 16 O 0.000000 17 C 1.420885 0.000000 18 C 2.259769 2.245623 0.000000 19 H 2.111456 3.163647 2.210639 0.000000 20 H 2.063570 1.093820 3.090157 4.048305 0.000000 21 H 2.075770 1.104761 2.866256 3.567555 1.806290 22 H 3.256774 3.163647 1.080922 2.687020 4.048305 23 O 2.288161 1.420885 1.392839 3.256774 2.063570 21 22 23 21 H 0.000000 22 H 3.567556 0.000000 23 O 2.075770 2.111456 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 0.813320 -0.705138 1.466636 2 6 0 1.101387 -1.365940 0.286255 3 6 0 2.082463 -0.778640 -0.706640 4 6 0 2.082462 0.778467 -0.706832 5 6 0 1.101386 1.366011 0.285918 6 6 0 0.813320 0.705499 1.466463 7 1 0 3.086035 -1.139493 -0.446185 8 1 0 0.963052 -2.444314 0.238458 9 1 0 0.372608 -1.244854 2.300048 10 1 0 3.086033 1.139385 -0.446467 11 1 0 1.884882 1.171478 -1.712314 12 1 0 0.963051 2.444372 0.237856 13 1 0 0.372607 1.245420 2.299742 14 1 0 1.884885 -1.171900 -1.712025 15 6 0 -0.754252 0.691835 -0.888987 16 8 0 -1.797263 1.144070 -0.084245 17 6 0 -2.587801 0.000025 0.207516 18 6 0 -0.754252 -0.692052 -0.888818 19 1 0 -0.446346 1.343302 -1.694702 20 1 0 -2.856303 0.000154 1.267870 21 1 0 -3.496146 -0.000052 -0.421296 22 1 0 -0.446344 -1.343717 -1.694373 23 8 0 -1.797263 -1.144091 -0.083965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547033 0.9995463 0.9278001 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536951947267 -1.332516893688 2.771541038515 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 1.536951947267 -1.332516893688 2.771541038515 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 1.536951947267 -1.332516893688 2.771541038515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536951947267 -1.332516893688 2.771541038515 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.081320485621 -2.581253135256 0.540943108073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.081320485621 -2.581253135256 0.540943108073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.081320485621 -2.581253135256 0.540943108073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.081320485621 -2.581253135256 0.540943108073 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935285457448 -1.471416995267 -1.335356498721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.935285457448 -1.471416995267 -1.335356498721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.935285457448 -1.471416995267 -1.335356498721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935285457448 -1.471416995267 -1.335356498721 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935282998290 1.471088918680 -1.335719624615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.935282998290 1.471088918680 -1.335719624615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.935282998290 1.471088918680 -1.335719624615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935282998290 1.471088918680 -1.335719624615 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.081318041933 2.581386088258 0.540307371851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.081318041933 2.581386088258 0.540307371851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.081318041933 2.581386088258 0.540307371851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.081318041933 2.581386088258 0.540307371851 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.536951469222 1.333199042196 2.771213464200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.536951469222 1.333199042196 2.771213464200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.536951469222 1.333199042196 2.771213464200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.536951469222 1.333199042196 2.771213464200 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.831760669292 -2.153329363061 -0.843166666115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.831760669292 -2.153329363061 -0.843166666115 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 5.831760669292 -2.153329363061 -0.843166666115 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 1.819905026847 -4.619083260647 0.450620544851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 1.819905026847 -4.619083260647 0.450620544851 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 1.819905026847 -4.619083260647 0.450620544851 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.704126336227 -2.352433422540 4.346461133693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.704126336227 -2.352433422540 4.346461133693 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.704126336227 -2.352433422540 4.346461133693 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.831757532291 2.153125939496 -0.843699931135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.831757532291 2.153125939496 -0.843699931135 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.831757532291 2.153125939496 -0.843699931135 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.561911207107 2.213773225540 -3.235803803754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.561911207107 2.213773225540 -3.235803803754 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.561911207107 2.213773225540 -3.235803803754 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 1.819902694101 4.619194038135 0.449483487684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 1.819902694101 4.619194038135 0.449483487684 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 1.819902694101 4.619194038135 0.449483487684 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 0.704125596277 2.353502565140 4.345882706371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 0.704125596277 2.353502565140 4.345882706371 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 0.704125596277 2.353502565140 4.345882706371 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.561916741407 -2.214570944780 -3.235257617085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.561916741407 -2.214570944780 -3.235257617085 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.561916741407 -2.214570944780 -3.235257617085 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.425330304778 1.307378082356 -1.679942644866 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 132 - 135 -1.425330304778 1.307378082356 -1.679942644866 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 136 - 139 -1.425330304778 1.307378082356 -1.679942644866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.425330304778 1.307378082356 -1.679942644866 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 -3.396335502656 2.161978341060 -0.159199138297 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 -3.396335502656 2.161978341060 -0.159199138297 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 -3.396335502656 2.161978341060 -0.159199138297 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 -3.396335502656 2.161978341060 -0.159199138297 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.890235303209 0.000046893102 0.392148858000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 -4.890235303209 0.000046893102 0.392148858000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 -4.890235303209 0.000046893102 0.392148858000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.890235303209 0.000046893102 0.392148858000 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 61 S 6 bf 176 - 176 -1.425330356255 -1.307789433988 -1.679623212508 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 62 SP 3 bf 177 - 180 -1.425330356255 -1.307789433988 -1.679623212508 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 63 SP 1 bf 181 - 184 -1.425330356255 -1.307789433988 -1.679623212508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 64 D 1 bf 185 - 190 -1.425330356255 -1.307789433988 -1.679623212508 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 65 S 3 bf 191 - 191 -0.843470768923 2.538473823928 -3.202522123096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 66 S 1 bf 192 - 192 -0.843470768923 2.538473823928 -3.202522123096 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 67 P 1 bf 193 - 195 -0.843470768923 2.538473823928 -3.202522123096 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 -5.397629859595 0.000291507497 2.395927007900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 -5.397629859595 0.000291507497 2.395927007900 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 -5.397629859595 0.000291507497 2.395927007900 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -6.606759392799 -0.000098536104 -0.796134399278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -6.606759392799 -0.000098536104 -0.796134399278 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -6.606759392799 -0.000098536104 -0.796134399278 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 74 S 3 bf 206 - 206 -0.843468805828 -2.539257452254 -3.201900659970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 75 S 1 bf 207 - 207 -0.843468805828 -2.539257452254 -3.201900659970 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 76 P 1 bf 208 - 210 -0.843468805828 -2.539257452254 -3.201900659970 0.1100000000D+01 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.396334946047 -2.162018780899 -0.158670966658 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.396334946047 -2.162018780899 -0.158670966658 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.396334946047 -2.162018780899 -0.158670966658 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.396334946047 -2.162018780899 -0.158670966658 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2898377907 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\endo\2hrc115_2b31pop.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=329173426. 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) = -500.508383900 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.72D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73726 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86687 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05392 1.10862 1.10926 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17506 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29163 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52500 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63178 1.67227 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72602 1.75013 1.82865 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94933 1.96433 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00980 2.04419 2.04460 Alpha virt. eigenvalues -- 2.05552 2.08378 2.10161 2.14052 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41930 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55439 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74496 2.76872 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08744 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25492 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06090 4.19341 Alpha virt. eigenvalues -- 4.25305 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0.49058 218 3PY 0.56386 219 3PZ 0.60441 220 4XX 0.00234 221 4YY -0.00213 222 4ZZ -0.00825 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818153 0.559878 -0.029267 -0.028527 -0.045033 0.515924 2 C 0.559878 4.967489 0.370080 -0.037162 -0.024129 -0.045033 3 C -0.029267 0.370080 4.967731 0.332939 -0.037162 -0.028527 4 C -0.028527 -0.037162 0.332939 4.967732 0.370080 -0.029267 5 C -0.045033 -0.024129 -0.037162 0.370080 4.967491 0.559878 6 C 0.515924 -0.045033 -0.028527 -0.029267 0.559878 4.818152 7 H -0.005954 -0.035074 0.378314 -0.035255 0.002363 0.001868 8 H -0.037075 0.372388 -0.051644 0.005274 0.000183 0.007073 9 H 0.376925 -0.047153 0.005447 -0.000059 0.005745 -0.048276 10 H 0.001868 0.002363 -0.035255 0.378314 -0.035074 -0.005954 11 H 0.000902 0.001760 -0.029229 0.365185 -0.037318 0.003701 12 H 0.007073 0.000183 0.005274 -0.051644 0.372388 -0.037075 13 H -0.048276 0.005745 -0.000059 0.005447 -0.047153 0.376925 14 H 0.003701 -0.037318 0.365185 -0.029230 0.001760 0.000902 15 C -0.027203 -0.006195 -0.008329 -0.016308 0.111984 -0.014383 16 O 0.002491 -0.000027 0.000182 0.000340 -0.020554 0.001433 17 C 0.002103 0.001017 0.000009 0.000009 0.001017 0.002103 18 C -0.014383 0.111984 -0.016308 -0.008329 -0.006195 -0.027203 19 H 0.001155 0.001523 0.000206 -0.002767 -0.024670 -0.000234 20 H -0.000030 0.000222 -0.000003 -0.000003 0.000222 -0.000030 21 H 0.000171 -0.000104 0.000003 0.000003 -0.000104 0.000171 22 H -0.000235 -0.024670 -0.002767 0.000206 0.001523 0.001155 23 O 0.001433 -0.020553 0.000340 0.000182 -0.000027 0.002491 7 8 9 10 11 12 1 C -0.005954 -0.037075 0.376925 0.001868 0.000902 0.007073 2 C -0.035074 0.372388 -0.047153 0.002363 0.001760 0.000183 3 C 0.378314 -0.051644 0.005447 -0.035255 -0.029229 0.005274 4 C -0.035255 0.005274 -0.000059 0.378314 0.365185 -0.051644 5 C 0.002363 0.000183 0.005745 -0.035074 -0.037318 0.372388 6 C 0.001868 0.007073 -0.048276 -0.005954 0.003701 -0.037075 7 H 0.635980 -0.000863 -0.000057 -0.012370 0.004889 -0.000116 8 H -0.000863 0.641151 -0.008520 -0.000116 -0.000169 -0.000004 9 H -0.000057 -0.008520 0.643527 -0.000001 0.000016 -0.000153 10 H -0.012370 -0.000116 -0.000001 0.635980 -0.043609 -0.000863 11 H 0.004889 -0.000169 0.000016 -0.043609 0.660572 -0.001711 12 H -0.000116 -0.000004 -0.000153 -0.000863 -0.001711 0.641151 13 H -0.000001 -0.000153 -0.007616 -0.000057 -0.000195 -0.008520 14 H -0.043609 -0.001711 -0.000195 0.004889 -0.012933 -0.000169 15 C 0.000407 0.001023 0.000268 0.002053 -0.005765 -0.008895 16 O -0.000001 -0.000014 -0.000014 -0.000026 0.000146 0.000674 17 C 0.000000 -0.000071 0.000110 0.000000 -0.000011 -0.000071 18 C 0.002053 -0.008894 -0.000075 0.000407 0.000505 0.001023 19 H 0.000013 -0.000047 0.000012 -0.000262 0.007394 -0.000276 20 H 0.000000 0.000004 0.000092 0.000000 -0.000001 0.000004 21 H 0.000000 0.000000 0.000002 0.000000 0.000001 0.000000 22 H -0.000262 -0.000276 -0.000106 0.000013 -0.000488 -0.000047 23 O -0.000026 0.000674 0.000500 -0.000001 -0.000005 -0.000014 13 14 15 16 17 18 1 C -0.048276 0.003701 -0.027203 0.002491 0.002103 -0.014383 2 C 0.005745 -0.037318 -0.006195 -0.000027 0.001017 0.111984 3 C -0.000059 0.365185 -0.008329 0.000182 0.000009 -0.016308 4 C 0.005447 -0.029230 -0.016308 0.000340 0.000009 -0.008329 5 C -0.047153 0.001760 0.111984 -0.020554 0.001017 -0.006195 6 C 0.376925 0.000902 -0.014383 0.001433 0.002103 -0.027203 7 H -0.000001 -0.043609 0.000407 -0.000001 0.000000 0.002053 8 H -0.000153 -0.001711 0.001023 -0.000014 -0.000071 -0.008894 9 H -0.007616 -0.000195 0.000268 -0.000014 0.000110 -0.000075 10 H -0.000057 0.004889 0.002053 -0.000026 0.000000 0.000407 11 H -0.000195 -0.012933 -0.005765 0.000146 -0.000011 0.000505 12 H -0.008520 -0.000169 -0.008895 0.000674 -0.000071 0.001023 13 H 0.643526 0.000016 -0.000075 0.000500 0.000110 0.000268 14 H 0.000016 0.660572 0.000505 -0.000005 -0.000011 -0.005765 15 C -0.000075 0.000505 4.863868 0.229503 -0.060597 0.509241 16 O 0.000500 -0.000005 0.229503 8.217357 0.265486 -0.041709 17 C 0.000110 -0.000011 -0.060597 0.265486 4.533648 -0.060597 18 C 0.000268 -0.005765 0.509241 -0.041709 -0.060597 4.863869 19 H -0.000106 -0.000488 0.375795 -0.033541 0.005298 -0.044832 20 H 0.000092 -0.000001 0.004914 -0.033611 0.379870 0.004914 21 H 0.000002 0.000001 0.004741 -0.049994 0.354452 0.004741 22 H 0.000012 0.007394 -0.044832 0.002105 0.005298 0.375795 23 O -0.000014 0.000146 -0.041709 -0.045895 0.265486 0.229503 19 20 21 22 23 1 C 0.001155 -0.000030 0.000171 -0.000235 0.001433 2 C 0.001523 0.000222 -0.000104 -0.024670 -0.020553 3 C 0.000206 -0.000003 0.000003 -0.002767 0.000340 4 C -0.002767 -0.000003 0.000003 0.000206 0.000182 5 C -0.024670 0.000222 -0.000104 0.001523 -0.000027 6 C -0.000234 -0.000030 0.000171 0.001155 0.002491 7 H 0.000013 0.000000 0.000000 -0.000262 -0.000026 8 H -0.000047 0.000004 0.000000 -0.000276 0.000674 9 H 0.000012 0.000092 0.000002 -0.000106 0.000500 10 H -0.000262 0.000000 0.000000 0.000013 -0.000001 11 H 0.007394 -0.000001 0.000001 -0.000488 -0.000005 12 H -0.000276 0.000004 0.000000 -0.000047 -0.000014 13 H -0.000106 0.000092 0.000002 0.000012 -0.000014 14 H -0.000488 -0.000001 0.000001 0.007394 0.000146 15 C 0.375795 0.004914 0.004741 -0.044832 -0.041709 16 O -0.033541 -0.033611 -0.049994 0.002105 -0.045895 17 C 0.005298 0.379870 0.354452 0.005298 0.265486 18 C -0.044832 0.004914 0.004741 0.375795 0.229503 19 H 0.596143 -0.000319 0.000718 -0.000350 0.002105 20 H -0.000319 0.635440 -0.069606 -0.000319 -0.033611 21 H 0.000718 -0.069606 0.717089 0.000718 -0.049994 22 H -0.000350 -0.000319 0.000718 0.596142 -0.033541 23 O 0.002105 -0.033611 -0.049994 -0.033541 8.217356 Mulliken charges: 1 1 C -0.055794 2 C -0.117214 3 C -0.187159 4 C -0.187160 5 C -0.117216 6 C -0.055793 7 H 0.107699 8 H 0.081785 9 H 0.079581 10 H 0.107699 11 H 0.086362 12 H 0.081785 13 H 0.079581 14 H 0.086362 15 C 0.129991 16 O -0.494826 17 C 0.305340 18 C 0.129990 19 H 0.117531 20 H 0.111760 21 H 0.086989 22 H 0.117531 23 O -0.494826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023787 2 C -0.035429 3 C 0.006902 4 C 0.006902 5 C -0.035430 6 C 0.023788 15 C 0.247522 16 O -0.494826 17 C 0.504090 18 C 0.247521 23 O -0.494826 APT charges: 1 1 C -0.070030 2 C 0.094592 3 C 0.091086 4 C 0.091086 5 C 0.094591 6 C -0.070030 7 H -0.050455 8 H -0.021804 9 H 0.009609 10 H -0.050455 11 H -0.044356 12 H -0.021803 13 H 0.009609 14 H -0.044356 15 C 0.310199 16 O -0.645919 17 C 0.807118 18 C 0.310198 19 H 0.011990 20 H -0.050830 21 H -0.126112 22 H 0.011990 23 O -0.645919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060421 2 C 0.072789 3 C -0.003725 4 C -0.003725 5 C 0.072788 6 C -0.060421 15 C 0.322188 16 O -0.645919 17 C 0.630176 18 C 0.322188 23 O -0.645919 Electronic spatial extent (au): = 1484.5037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= -0.0001 Z= -1.0822 Tot= 1.0905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4512 YY= -66.3479 ZZ= -62.1799 XY= -0.0004 XZ= -2.8325 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= -0.0004 XZ= -2.8325 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8734 YYY= -0.0010 ZZZ= -0.9569 XYY= 4.1260 XXY= 0.0000 XXZ= 0.4503 XZZ= -10.9233 YZZ= 0.0006 YYZ= -2.7880 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8148 YYYY= -453.9222 ZZZZ= -375.3080 XXXY= -0.0023 XXXZ= -18.8835 YYYX= -0.0005 YYYZ= 0.0061 ZZZX= -10.4227 ZZZY= 0.0035 XXYY= -281.2471 XXZZ= -254.8896 YYZZ= -134.6240 XXYZ= 0.0032 YYXZ= -1.2696 ZZXY= -0.0010 N-N= 6.492898377907D+02 E-N=-2.463736255030D+03 KE= 4.958946741550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168653 29.026156 2 O -19.168648 29.026496 3 O -10.286949 15.888969 4 O -10.237829 15.881346 5 O -10.237225 15.892869 6 O -10.186000 15.882231 7 O -10.185832 15.888495 8 O -10.185287 15.892387 9 O -10.185273 15.885629 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102318 2.293209 13 O -1.006624 2.786101 14 O -0.831090 1.397119 15 O -0.761225 1.736978 16 O -0.736251 1.479451 17 O -0.730187 1.516978 18 O -0.641483 1.873023 19 O -0.607601 1.688554 20 O -0.606646 1.520617 21 O -0.585230 1.409149 22 O -0.528300 1.343725 23 O -0.500147 1.235624 24 O -0.494167 0.985943 25 O -0.470211 1.375193 26 O -0.452819 1.139111 27 O -0.450783 1.552629 28 O -0.439633 1.445020 29 O -0.408827 1.373796 30 O -0.396871 1.221316 31 O -0.388219 1.327187 32 O -0.379313 1.734779 33 O -0.362451 1.609862 34 O -0.351007 2.008811 35 O -0.345862 1.369723 36 O -0.328631 2.072734 37 O -0.322254 1.466268 38 O -0.316973 1.375522 39 O -0.274827 1.485596 40 O -0.196858 1.364846 41 O -0.190924 1.730232 42 V -0.005198 1.487583 43 V 0.014635 1.606571 44 V 0.080985 0.916309 45 V 0.108334 1.696314 46 V 0.112368 1.189493 47 V 0.119717 0.933906 48 V 0.130477 1.026736 49 V 0.133631 1.176973 50 V 0.144411 1.764236 51 V 0.154330 1.482179 52 V 0.169336 1.329680 53 V 0.171402 1.174232 54 V 0.174998 1.492047 55 V 0.179409 1.648455 56 V 0.197287 1.279427 57 V 0.203284 1.209690 58 V 0.211848 2.231821 59 V 0.242208 1.370090 60 V 0.242295 1.417957 61 V 0.247984 1.298531 62 V 0.304658 1.654464 63 V 0.315373 1.455468 64 V 0.326514 1.785832 65 V 0.374441 2.399284 66 V 0.432947 1.965946 67 V 0.468330 1.801582 68 V 0.479459 1.846002 69 V 0.483596 1.697271 70 V 0.501958 1.972935 71 V 0.528598 2.057469 72 V 0.531490 2.120899 73 V 0.545312 2.658184 74 V 0.568188 2.009696 75 V 0.571702 2.111145 76 V 0.574412 1.878207 77 V 0.579851 2.302283 78 V 0.604815 2.032077 79 V 0.617117 1.909331 80 V 0.643113 2.544372 81 V 0.649920 2.596751 82 V 0.678486 2.400250 83 V 0.685251 2.202276 84 V 0.719081 2.403473 85 V 0.731803 2.492666 86 V 0.737261 2.069740 87 V 0.756625 2.594918 88 V 0.793087 2.648119 89 V 0.800040 2.447638 90 V 0.812037 2.574490 91 V 0.825483 2.484894 92 V 0.832379 2.418324 93 V 0.834011 2.608153 94 V 0.842911 2.339095 95 V 0.846804 2.592481 96 V 0.866873 2.402146 97 V 0.868541 2.574904 98 V 0.878263 2.663517 99 V 0.883181 2.364565 100 V 0.885861 2.456137 101 V 0.903839 2.566348 102 V 0.934196 2.494637 103 V 0.937538 2.627607 104 V 0.962588 2.426174 105 V 0.972531 2.799327 106 V 1.007184 2.575056 107 V 1.035436 2.338748 108 V 1.053920 2.686157 109 V 1.108617 2.432300 110 V 1.109259 2.621978 111 V 1.127814 2.503996 112 V 1.139306 2.850139 113 V 1.175061 2.704286 114 V 1.188941 2.358132 115 V 1.243596 2.394473 116 V 1.268591 2.649558 117 V 1.291631 2.452669 118 V 1.299753 2.987150 119 V 1.351174 2.490917 120 V 1.355300 2.457208 121 V 1.392049 2.506874 122 V 1.418922 2.577460 123 V 1.439483 2.598818 124 V 1.467261 2.603698 125 V 1.525000 2.818040 126 V 1.534538 2.746138 127 V 1.587132 2.711132 128 V 1.612277 2.746533 129 V 1.631782 2.760354 130 V 1.672273 2.689906 131 V 1.691653 2.728222 132 V 1.692862 2.837549 133 V 1.726024 3.017834 134 V 1.750134 2.893596 135 V 1.828648 3.038893 136 V 1.842187 3.113482 137 V 1.848390 3.109196 138 V 1.874979 3.088027 139 V 1.878893 3.123800 140 V 1.893069 3.190980 141 V 1.894646 3.092091 142 V 1.928991 3.059559 143 V 1.929178 3.275359 144 V 1.944048 3.357116 145 V 1.949327 3.788431 146 V 1.964333 3.320400 147 V 1.979099 3.229032 148 V 2.006767 3.316019 149 V 2.009796 3.273749 150 V 2.044185 3.267875 151 V 2.044604 3.196501 152 V 2.055523 3.261490 153 V 2.083779 3.244403 154 V 2.101605 3.397193 155 V 2.140523 3.307197 156 V 2.170360 3.341014 157 V 2.178295 3.509434 158 V 2.244721 3.494239 159 V 2.249629 3.395903 160 V 2.263738 3.201330 161 V 2.277002 3.444328 162 V 2.299901 3.590004 163 V 2.320203 3.622386 164 V 2.337362 3.579462 165 V 2.366583 3.509936 166 V 2.375498 3.514804 167 V 2.383450 3.645325 168 V 2.419302 3.546151 169 V 2.429243 3.603377 170 V 2.452396 3.675894 171 V 2.454874 3.503476 172 V 2.477357 3.674550 173 V 2.484736 3.736536 174 V 2.499220 3.522363 175 V 2.530747 3.789682 176 V 2.542983 3.702106 177 V 2.554394 3.743667 178 V 2.555991 3.726674 179 V 2.584066 3.741545 180 V 2.591346 3.878024 181 V 2.595236 3.655184 182 V 2.613090 3.790479 183 V 2.626669 3.924477 184 V 2.656290 3.980189 185 V 2.706833 3.819804 186 V 2.731843 4.060924 187 V 2.740730 3.978162 188 V 2.744963 4.003977 189 V 2.768720 3.983130 190 V 2.774761 3.825119 191 V 2.778276 4.075503 192 V 2.788016 4.224861 193 V 2.850344 4.226635 194 V 2.868499 4.590010 195 V 2.891152 4.105083 196 V 2.926829 4.213282 197 V 2.962954 4.313961 198 V 2.982408 4.342971 199 V 3.059940 4.618652 200 V 3.087444 4.566756 201 V 3.138586 4.927175 202 V 3.232524 4.930056 203 V 3.242781 5.004747 204 V 3.254923 4.780673 205 V 3.272154 5.058921 206 V 3.283267 5.042704 207 V 3.332032 5.049415 208 V 3.357359 5.092845 209 V 3.408569 5.023741 210 V 3.416186 5.059353 211 V 3.468043 5.253447 212 V 3.543188 5.190230 213 V 3.646184 5.823321 214 V 3.760947 5.663596 215 V 4.060903 10.844963 216 V 4.193407 10.096445 217 V 4.253052 10.755268 218 V 4.384813 10.037695 219 V 4.407656 10.112837 220 V 4.486321 10.199624 221 V 4.505341 9.839986 222 V 4.582552 10.331107 223 V 4.693471 10.338321 224 V 4.780084 10.414954 225 V 5.042981 11.563919 Total kinetic energy from orbitals= 4.958946741550D+02 Exact polarizability: 114.277 0.000 96.972 1.759 0.000 95.988 Approx polarizability: 164.575 0.002 178.095 17.136 -0.001 168.041 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 --- -523.0278 -5.7897 -4.5519 -4.5385 -0.0010 -0.0008 Low frequencies --- -0.0004 66.2070 109.4889 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1742000 6.5671461 5.5786043 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 -- -523.0278 66.1972 109.4882 Red. masses -- 7.0512 3.4197 2.2774 Frc consts -- 1.1365 0.0088 0.0161 IR Inten -- 0.5184 0.3243 1.3493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 0.07 0.00 0.02 2 6 0.28 -0.09 0.21 -0.12 0.04 0.03 0.03 0.00 0.01 3 6 0.00 0.00 0.01 0.02 -0.07 0.11 -0.02 0.00 -0.04 4 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 -0.02 0.00 -0.04 5 6 0.28 0.09 0.21 0.12 0.04 -0.03 0.03 0.00 0.01 6 6 0.01 0.06 -0.03 0.08 0.09 -0.01 0.07 0.00 0.02 7 1 0.06 0.02 -0.15 -0.01 0.00 0.33 -0.01 0.00 -0.08 8 1 0.13 -0.06 0.10 -0.21 0.05 0.05 0.03 0.00 0.02 9 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 0.10 0.00 0.03 10 1 0.06 -0.02 -0.15 0.01 0.00 -0.33 -0.01 0.00 -0.08 11 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 -0.06 0.00 -0.03 12 1 0.13 0.06 0.10 0.21 0.05 -0.05 0.03 0.00 0.02 13 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 0.10 0.00 0.03 14 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 -0.06 0.00 -0.03 15 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 0.06 16 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 -0.01 0.08 17 6 -0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 -0.24 18 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 0.06 19 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 0.06 20 1 -0.03 0.00 0.01 0.00 -0.26 0.00 -0.56 0.00 -0.35 21 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.13 0.00 -0.62 22 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 0.06 23 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 0.01 0.08 4 5 6 A A A Frequencies -- 132.0003 162.5613 167.0803 Red. masses -- 4.3923 2.6097 4.6889 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0410 1.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.04 4 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.04 5 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 6 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 7 1 0.20 0.19 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 8 1 0.31 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.38 0.00 0.21 10 1 -0.20 0.19 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 11 1 -0.22 -0.16 -0.12 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 -0.31 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.38 0.00 0.21 14 1 0.22 -0.16 0.12 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 18 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 19 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.08 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.24 22 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.08 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 233.0352 265.3183 391.5431 Red. masses -- 4.1760 4.0961 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7659 3.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 3 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 6 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 7 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.06 0.02 0.30 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 1 -0.08 -0.03 -0.06 0.01 0.01 -0.09 0.33 0.02 0.16 10 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.06 -0.02 0.30 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.18 0.01 0.06 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 0.08 -0.03 0.06 0.01 -0.01 -0.09 0.33 -0.02 0.16 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.18 -0.01 0.06 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.10 0.00 -0.17 16 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.04 0.00 -0.01 18 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 19 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 20 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.02 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.8757 548.8442 582.5843 Red. masses -- 3.2744 5.4729 3.7751 Frc consts -- 0.5376 0.9713 0.7549 IR Inten -- 2.8728 0.0041 1.3035 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 0.12 0.03 0.03 2 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.03 3 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 4 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 5 6 0.09 0.02 0.05 0.08 -0.06 -0.16 0.07 0.03 0.03 6 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.03 7 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 -0.07 -0.02 0.16 8 1 0.04 0.00 0.02 0.09 -0.07 -0.10 -0.04 0.03 0.02 9 1 0.52 -0.08 0.20 -0.04 -0.02 0.32 0.27 0.01 0.09 10 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 0.07 -0.02 -0.16 11 1 -0.14 -0.05 0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 12 1 -0.04 0.00 -0.02 -0.09 -0.07 0.10 0.04 0.03 -0.02 13 1 -0.52 -0.08 -0.20 0.04 -0.02 -0.32 -0.27 0.01 -0.09 14 1 0.14 -0.05 -0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 15 6 -0.12 0.01 -0.10 0.01 0.02 0.02 0.20 -0.01 0.22 16 8 0.03 0.01 0.05 -0.02 0.01 0.00 -0.04 -0.01 -0.09 17 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 18 6 0.12 0.01 0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 19 1 -0.05 0.05 -0.03 0.00 0.04 0.03 0.36 0.06 0.34 20 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 21 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 22 1 0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 0.06 -0.34 23 8 -0.03 0.01 -0.05 0.02 0.01 0.00 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 596.8545 701.2130 744.3485 Red. masses -- 5.4457 1.1726 6.5401 Frc consts -- 1.1430 0.3397 2.1349 IR Inten -- 2.3502 18.3886 1.4468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 3 6 0.13 0.05 -0.13 0.00 0.01 0.00 0.00 0.01 -0.01 4 6 0.13 -0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 6 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 7 1 0.09 -0.10 -0.21 0.00 0.00 -0.01 -0.01 0.03 0.06 8 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 1 -0.03 -0.21 0.08 0.37 -0.03 0.18 0.20 -0.05 0.09 10 1 0.09 0.10 -0.21 0.00 0.00 -0.01 -0.01 -0.03 0.06 11 1 -0.09 0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 -0.01 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 13 1 -0.03 0.21 0.08 0.37 0.03 0.18 0.20 0.05 0.09 14 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 -0.01 15 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 19 1 -0.21 0.01 -0.16 -0.26 -0.07 -0.21 0.01 -0.27 -0.13 20 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 1 -0.21 -0.01 -0.16 -0.26 0.07 -0.21 0.01 0.27 -0.13 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 777.7467 816.4997 817.6015 Red. masses -- 1.1463 1.5044 1.6576 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5569 26.7155 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.01 0.01 -0.05 0.07 -0.04 0.07 2 6 0.01 -0.04 0.01 -0.02 -0.02 -0.02 0.03 0.06 0.01 3 6 0.02 -0.02 0.03 -0.05 0.01 0.01 0.04 -0.02 0.01 4 6 0.02 0.02 0.03 0.05 0.01 -0.01 -0.04 -0.02 -0.01 5 6 0.01 0.04 0.01 0.02 -0.02 0.02 -0.03 0.06 -0.01 6 6 0.04 0.00 0.02 0.01 0.01 0.05 -0.07 -0.04 -0.07 7 1 0.05 -0.11 -0.21 -0.10 -0.01 0.15 0.08 -0.02 -0.11 8 1 -0.12 -0.02 -0.04 0.12 -0.04 0.07 -0.48 0.14 -0.29 9 1 -0.28 0.08 -0.09 0.20 -0.05 0.02 -0.22 -0.01 -0.06 10 1 0.05 0.11 -0.21 0.10 -0.01 -0.15 -0.08 -0.02 0.11 11 1 -0.20 -0.11 0.02 -0.09 -0.02 0.01 0.08 -0.03 -0.04 12 1 -0.12 0.02 -0.04 -0.12 -0.04 -0.07 0.48 0.14 0.29 13 1 -0.28 -0.08 -0.09 -0.20 -0.05 -0.02 0.22 -0.01 0.06 14 1 -0.20 0.11 0.02 0.09 -0.02 -0.01 -0.08 -0.03 0.04 15 6 0.01 0.02 0.00 0.11 0.06 -0.02 0.06 0.06 -0.02 16 8 0.00 0.01 0.00 -0.02 -0.01 0.01 0.03 -0.04 -0.02 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.01 -0.02 0.00 -0.11 0.06 0.02 -0.06 0.06 0.02 19 1 -0.37 -0.18 -0.33 -0.37 -0.20 -0.44 -0.13 -0.04 -0.19 20 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 21 1 -0.01 0.00 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 22 1 -0.37 0.18 -0.33 0.37 -0.20 0.44 0.13 -0.04 0.19 23 8 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.03 -0.04 0.02 19 20 21 A A A Frequencies -- 833.5555 845.7675 866.0788 Red. masses -- 1.7081 1.8832 3.8552 Frc consts -- 0.6993 0.7937 1.7038 IR Inten -- 1.0434 1.4223 11.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.05 0.01 -0.02 -0.04 0.01 -0.03 2 6 0.00 0.06 -0.05 0.07 0.08 -0.02 0.01 -0.03 0.00 3 6 0.00 0.10 0.12 -0.12 0.10 0.04 -0.01 0.00 -0.01 4 6 0.00 -0.10 0.12 -0.12 -0.10 0.04 0.01 0.01 0.01 5 6 0.00 -0.06 -0.05 0.07 -0.08 -0.02 -0.01 -0.03 0.00 6 6 0.01 0.00 -0.06 0.05 -0.01 -0.02 0.04 0.01 0.03 7 1 -0.02 -0.22 -0.24 -0.11 0.30 0.28 -0.03 0.01 0.05 8 1 0.12 0.05 -0.11 0.26 0.06 -0.03 0.22 -0.06 0.12 9 1 0.13 -0.02 -0.01 -0.26 -0.02 -0.20 0.15 -0.01 0.05 10 1 -0.02 0.22 -0.24 -0.11 -0.30 0.28 0.03 0.01 -0.05 11 1 -0.34 -0.40 0.06 0.14 0.10 0.07 -0.03 0.00 0.01 12 1 0.12 -0.05 -0.11 0.26 -0.06 -0.03 -0.22 -0.06 -0.12 13 1 0.13 0.02 -0.01 -0.26 0.02 -0.20 -0.15 -0.01 -0.05 14 1 -0.34 0.40 0.06 0.14 -0.10 0.07 0.03 0.00 -0.01 15 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.10 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 -0.10 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 18 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.10 19 1 0.13 0.07 0.12 -0.17 -0.10 -0.16 0.31 0.38 0.15 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.03 0.00 22 1 0.13 -0.07 0.12 -0.17 0.10 -0.16 -0.31 0.38 -0.15 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 -0.13 0.10 22 23 24 A A A Frequencies -- 923.1143 959.7858 960.8230 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7697 0.1632 0.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.13 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 0.01 0.10 0.00 3 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 0.07 -0.04 -0.01 4 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 -0.07 -0.04 0.01 5 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 -0.01 0.10 0.00 6 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.13 -0.04 -0.03 7 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.09 -0.07 -0.12 8 1 0.25 0.12 -0.08 0.40 -0.08 0.36 -0.03 0.11 -0.10 9 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 10 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.09 -0.07 0.12 11 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 0.09 -0.05 -0.02 12 1 -0.25 0.12 0.08 0.40 0.08 0.36 0.03 0.11 0.10 13 1 0.09 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 14 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 -0.09 -0.05 0.02 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 19 1 0.05 0.03 0.07 0.08 0.16 0.12 -0.04 -0.01 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 0.04 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 970.1104 1007.0422 1015.1339 Red. masses -- 3.5654 1.7362 5.8038 Frc consts -- 1.9770 1.0374 3.5238 IR Inten -- 62.0150 6.5490 2.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 -0.04 0.03 2 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 3 6 -0.03 0.01 0.01 -0.06 0.03 0.06 0.02 0.03 -0.02 4 6 0.03 0.01 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.02 5 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 6 6 -0.02 0.02 0.02 0.00 0.05 0.10 0.01 0.04 0.03 7 1 -0.02 0.03 0.02 -0.05 0.04 0.05 -0.01 -0.04 0.02 8 1 -0.07 -0.03 0.00 -0.50 0.01 -0.25 0.12 -0.05 -0.04 9 1 0.02 0.02 -0.02 0.34 -0.04 0.02 -0.09 -0.05 -0.02 10 1 0.02 0.03 -0.02 0.05 0.04 -0.05 -0.01 0.04 0.02 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 0.07 -0.03 0.00 0.50 0.01 0.25 0.12 0.05 -0.04 13 1 -0.02 0.02 0.02 -0.34 -0.04 -0.02 -0.09 0.05 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 16 8 -0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 17 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 -0.14 18 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 19 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 20 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 -0.16 21 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.21 22 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 23 8 0.06 -0.17 0.02 0.00 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1022.4409 1044.4249 1068.8849 Red. masses -- 2.8214 2.0373 1.8665 Frc consts -- 1.7377 1.3094 1.2565 IR Inten -- 4.5586 5.0422 79.9984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.06 -0.01 0.04 -0.01 2 6 0.04 0.13 0.04 0.08 0.04 0.04 0.04 0.00 0.01 3 6 -0.03 -0.15 0.05 -0.09 -0.01 -0.15 -0.01 0.01 0.01 4 6 -0.03 0.15 0.05 0.09 -0.01 0.15 -0.01 -0.01 0.01 5 6 0.04 -0.13 0.04 -0.08 0.04 -0.04 0.04 0.00 0.01 6 6 0.01 -0.12 -0.13 0.04 -0.02 -0.06 -0.01 -0.04 -0.01 7 1 -0.04 -0.19 0.05 -0.21 0.05 0.40 0.05 0.15 -0.04 8 1 -0.19 0.16 0.33 -0.12 0.08 -0.08 -0.14 0.02 -0.06 9 1 0.18 0.10 -0.07 -0.06 -0.02 0.05 0.03 0.10 0.05 10 1 -0.04 0.19 0.05 0.21 0.05 -0.40 0.05 -0.15 -0.04 11 1 -0.18 0.31 0.14 -0.40 -0.14 0.19 -0.03 0.06 0.04 12 1 -0.19 -0.16 0.33 0.12 0.08 0.08 -0.14 -0.02 -0.06 13 1 0.18 -0.10 -0.07 0.06 -0.02 -0.05 0.03 -0.10 0.05 14 1 -0.18 -0.31 0.14 0.40 -0.14 -0.19 -0.03 -0.06 0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.05 0.10 -0.04 16 8 0.01 -0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 0.03 17 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.01 18 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.05 -0.10 -0.04 19 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 20 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.12 22 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 23 8 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1077.9463 1107.4501 1157.8898 Red. masses -- 3.0386 1.7213 1.5081 Frc consts -- 2.0803 1.2438 1.1913 IR Inten -- 1.2358 4.9598 8.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 6 6 -0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 7 1 0.00 -0.03 -0.04 0.09 0.24 -0.07 -0.01 -0.01 0.01 8 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 9 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.04 0.09 -0.24 -0.07 -0.01 0.01 0.01 11 1 0.02 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 12 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 13 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 14 1 -0.02 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 15 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.02 -0.02 -0.04 17 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 19 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.12 -0.06 20 1 0.00 0.01 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 21 1 0.00 0.30 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.12 -0.06 23 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.02 0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5989 1185.4358 1196.6067 Red. masses -- 1.1236 1.1605 2.1795 Frc consts -- 0.9243 0.9608 1.8387 IR Inten -- 43.5661 0.0069 263.7578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 4 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 5 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 7 1 0.03 0.01 -0.04 0.04 0.10 -0.02 0.05 0.12 -0.04 8 1 0.23 -0.02 -0.34 -0.24 0.05 0.49 -0.11 0.00 0.15 9 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.02 -0.17 -0.10 10 1 0.03 -0.01 -0.04 -0.04 0.10 0.02 0.05 -0.12 -0.04 11 1 -0.14 0.29 0.14 -0.02 0.07 0.03 0.03 -0.08 -0.03 12 1 0.23 0.02 -0.34 0.24 0.05 -0.49 -0.11 0.00 0.15 13 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.02 0.17 -0.10 14 1 -0.14 -0.29 0.14 0.02 0.07 -0.03 0.03 0.08 -0.03 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 0.07 16 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 0.03 -0.09 17 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 0.06 18 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 0.07 19 1 0.01 0.03 0.05 0.03 0.00 0.01 -0.38 0.38 0.22 20 1 -0.09 0.00 0.01 0.00 0.01 0.00 -0.17 0.00 0.04 21 1 0.03 0.00 -0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 22 1 0.01 -0.03 0.05 -0.03 0.00 -0.01 -0.38 -0.38 0.22 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 -0.03 -0.09 37 38 39 A A A Frequencies -- 1206.2599 1224.4337 1280.9853 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9240 0.9768 1.0549 IR Inten -- 0.3483 2.7654 3.4835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 -0.01 -0.03 4 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 5 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.49 -0.15 8 1 0.00 0.00 0.00 0.01 -0.02 0.13 0.03 -0.01 -0.01 9 1 0.00 0.01 0.00 0.02 -0.18 -0.09 0.01 0.02 0.01 10 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.49 0.15 11 1 0.00 0.00 0.00 -0.14 0.21 0.15 0.08 -0.42 -0.13 12 1 0.00 0.00 0.00 0.01 0.02 0.13 -0.03 -0.01 0.01 13 1 0.00 0.01 0.00 0.02 0.18 -0.09 -0.01 0.02 -0.01 14 1 0.00 0.00 0.00 -0.14 -0.21 0.15 -0.08 -0.42 0.13 15 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.01 16 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.01 -0.01 19 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 0.01 -0.05 -0.03 20 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.04 0.00 22 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 -0.01 -0.05 0.03 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8764 1315.7659 1359.3629 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6178 8.6608 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.13 -0.05 0.05 0.08 -0.05 4 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 6 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 7 1 -0.02 -0.04 0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 8 1 0.01 0.00 0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 9 1 0.00 0.02 0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 10 1 0.02 -0.04 -0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 11 1 0.00 0.05 0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 12 1 -0.01 0.00 -0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 13 1 0.00 0.02 -0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 14 1 0.00 0.05 -0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 15 6 -0.06 0.06 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.06 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 19 1 0.36 -0.46 -0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 20 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.36 -0.46 0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4390 1452.0755 1455.9672 Red. masses -- 1.5739 1.3486 2.7888 Frc consts -- 1.8083 1.6753 3.4831 IR Inten -- 2.6864 4.8768 55.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.08 0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.07 -0.06 -0.07 3 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 4 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.07 0.06 -0.07 6 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 7 1 -0.05 -0.17 0.08 -0.01 -0.01 0.02 -0.12 -0.24 0.04 8 1 0.16 -0.05 -0.33 0.01 0.00 -0.01 -0.20 -0.04 0.15 9 1 0.06 -0.41 -0.26 0.00 -0.01 -0.01 -0.02 -0.09 -0.06 10 1 0.05 -0.17 -0.08 0.01 -0.01 -0.02 -0.12 0.24 0.04 11 1 0.10 -0.22 -0.07 0.01 0.00 0.00 -0.01 0.20 0.10 12 1 -0.16 -0.05 0.33 -0.01 0.00 0.01 -0.20 0.04 0.15 13 1 -0.06 -0.41 0.26 0.00 -0.01 0.01 -0.02 0.09 -0.06 14 1 -0.10 -0.22 0.07 -0.01 0.00 0.00 -0.01 -0.20 0.10 15 6 0.00 0.00 0.00 -0.05 0.03 0.04 -0.07 0.22 0.01 16 8 0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 0.02 18 6 0.00 0.00 0.00 0.05 0.03 -0.04 -0.07 -0.22 0.01 19 1 0.00 0.00 0.00 0.10 -0.15 -0.05 0.40 -0.16 -0.17 20 1 0.00 0.04 0.00 0.00 -0.65 0.00 0.01 0.00 0.03 21 1 0.00 0.03 0.00 0.00 -0.69 0.00 0.05 0.00 -0.07 22 1 0.00 0.00 0.00 -0.10 -0.15 0.05 0.40 0.16 -0.17 23 8 0.00 0.00 0.00 -0.04 -0.02 0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1475.5977 1500.6870 1522.8934 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4310 1.4505 1.5778 IR Inten -- 13.3765 0.7424 8.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 2 6 -0.06 -0.01 0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 3 6 0.01 -0.02 -0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 4 6 0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 5 6 -0.06 0.01 0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 6 6 0.02 -0.12 -0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 7 1 0.06 0.05 -0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 8 1 0.21 -0.01 -0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 9 1 0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 10 1 0.06 -0.05 -0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 11 1 0.12 -0.08 -0.08 0.45 0.21 0.01 0.45 0.22 0.01 12 1 0.21 0.01 -0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 13 1 0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 14 1 0.12 0.08 -0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 15 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 19 1 0.06 -0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 20 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 21 1 0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 22 1 0.06 0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.5568 1565.1541 1606.7240 Red. masses -- 1.1613 3.6976 3.9083 Frc consts -- 1.6621 5.3369 5.9446 IR Inten -- 11.4467 9.1721 1.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.23 0.11 -0.07 0.12 0.22 2 6 -0.01 0.02 0.02 0.04 -0.09 -0.11 0.09 -0.09 -0.22 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 -0.03 5 6 -0.01 -0.02 0.02 0.04 0.09 -0.11 -0.09 -0.09 0.22 6 6 0.00 0.04 -0.02 -0.02 -0.23 0.11 0.07 0.12 -0.22 7 1 0.01 -0.01 -0.05 -0.06 0.00 0.22 -0.03 0.05 0.12 8 1 0.01 0.02 0.00 -0.03 -0.10 -0.01 -0.15 -0.11 0.25 9 1 0.00 0.04 0.03 0.01 -0.20 -0.16 -0.01 -0.45 -0.09 10 1 0.01 0.01 -0.05 -0.06 0.00 0.22 0.03 0.05 -0.12 11 1 0.06 0.00 -0.01 -0.27 0.02 0.07 0.20 0.00 -0.07 12 1 0.01 -0.02 0.00 -0.03 0.10 -0.01 0.15 -0.11 -0.25 13 1 0.00 -0.04 0.03 0.01 0.20 -0.16 0.01 -0.45 0.09 14 1 0.06 0.00 -0.01 -0.27 -0.02 0.07 -0.20 0.00 0.07 15 6 0.01 0.02 0.00 0.01 -0.18 -0.02 0.01 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 17 6 -0.08 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 18 6 0.01 -0.02 0.00 0.01 0.18 -0.02 -0.01 0.00 0.00 19 1 0.00 0.00 -0.02 -0.13 0.08 0.17 -0.02 -0.01 -0.02 20 1 0.66 0.00 0.20 0.34 0.00 0.09 0.00 0.00 0.00 21 1 0.38 0.00 -0.58 0.18 0.00 -0.27 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 -0.13 -0.08 0.17 0.02 -0.01 0.02 23 8 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6857 3014.8018 3030.0705 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5058 5.6815 5.7370 IR Inten -- 202.8113 36.2564 74.7299 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 -0.04 0.03 0.02 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 11 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9441 3058.2025 3095.8391 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1878 IR Inten -- 2.6009 52.0567 40.0185 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 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.39 0.14 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 0.14 0.09 0.43 0.15 0.11 0.00 0.00 0.00 11 1 0.10 -0.20 0.52 0.09 -0.19 0.48 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.20 -0.52 0.09 0.19 0.48 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4318 3161.3369 3181.0488 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7126 2.0164 26.5462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 6 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.08 0.63 0.03 0.09 0.67 0.03 -0.04 -0.30 -0.02 9 1 -0.12 -0.16 0.24 -0.08 -0.10 0.16 -0.26 -0.31 0.49 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 1 -0.08 0.63 -0.03 0.09 -0.67 0.03 0.04 -0.30 0.02 13 1 0.12 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8024 3234.7544 3254.3632 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7696 0.1548 7.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 19 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.21 0.44 -0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.21 -0.44 -0.51 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.281401805.560451945.18333 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00012 Z 0.02684 -0.00012 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95470 0.99955 0.92780 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.9 (Joules/Mol) 121.02603 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.24 157.53 189.92 233.89 240.39 (Kelvin) 335.29 381.73 563.34 759.49 789.66 838.21 858.74 1008.89 1070.95 1119.00 1174.76 1176.34 1199.30 1216.87 1246.09 1328.15 1380.92 1382.41 1395.77 1448.91 1460.55 1471.06 1502.69 1537.88 1550.92 1593.37 1665.94 1700.06 1705.58 1721.65 1735.54 1761.68 1843.05 1871.67 1893.09 1955.82 2009.16 2089.21 2094.81 2123.05 2159.15 2191.10 2242.41 2251.90 2311.71 4248.25 4337.62 4359.59 4365.16 4400.07 4454.22 4544.27 4548.45 4576.81 4599.48 4654.08 4682.30 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.823 25.150 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.278 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247136D-72 -72.607064 -167.183944 Total V=0 0.127505D+17 16.105527 37.084347 Vib (Bot) 0.520064D-86 -86.283943 -198.676121 Vib (Bot) 1 0.311715D+01 0.493757 1.136918 Vib (Bot) 2 0.187083D+01 0.272035 0.626384 Vib (Bot) 3 0.154365D+01 0.188549 0.434151 Vib (Bot) 4 0.124264D+01 0.094346 0.217239 Vib (Bot) 5 0.120730D+01 0.081816 0.188389 Vib (Bot) 6 0.844059D+00 -0.073627 -0.169533 Vib (Bot) 7 0.730140D+00 -0.136594 -0.314519 Vib (Bot) 8 0.458015D+00 -0.339120 -0.780853 Vib (Bot) 9 0.303566D+00 -0.517747 -1.192156 Vib (Bot) 10 0.286250D+00 -0.543255 -1.250890 Vib (Bot) 11 0.260885D+00 -0.583551 -1.343675 Vib (Bot) 12 0.250987D+00 -0.600349 -1.382355 Vib (V=0) 0.268317D+03 2.428648 5.592170 Vib (V=0) 1 0.365699D+01 0.563124 1.296641 Vib (V=0) 2 0.243650D+01 0.386766 0.890561 Vib (V=0) 3 0.212261D+01 0.326870 0.752646 Vib (V=0) 4 0.183946D+01 0.264691 0.609473 Vib (V=0) 5 0.180674D+01 0.256897 0.591526 Vib (V=0) 6 0.148104D+01 0.170566 0.392743 Vib (V=0) 7 0.138493D+01 0.141428 0.325651 Vib (V=0) 8 0.117807D+01 0.071171 0.163877 Vib (V=0) 9 0.108494D+01 0.035405 0.081523 Vib (V=0) 10 0.107614D+01 0.031869 0.073382 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644614D+06 5.809300 13.376407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000828 -0.000000152 -0.000000348 2 6 -0.000000234 -0.000000012 -0.000000406 3 6 0.000000373 -0.000000022 -0.000000998 4 6 0.000000266 0.000000062 -0.000001057 5 6 -0.000000160 0.000000019 -0.000000360 6 6 -0.000000821 0.000000144 -0.000000294 7 1 0.000000241 -0.000000017 -0.000001586 8 1 -0.000000161 0.000000008 -0.000000402 9 1 -0.000001337 -0.000000012 -0.000000097 10 1 0.000000222 0.000000003 -0.000001589 11 1 0.000000920 -0.000000007 -0.000000947 12 1 -0.000000167 -0.000000038 -0.000000415 13 1 -0.000001347 0.000000020 -0.000000129 14 1 0.000000928 -0.000000020 -0.000000932 15 6 0.000000449 -0.000000130 0.000000564 16 8 0.000000052 0.000000016 0.000001149 17 6 -0.000000097 -0.000000002 0.000001603 18 6 0.000000386 0.000000074 0.000000550 19 1 0.000000894 -0.000000019 0.000000358 20 1 -0.000000761 0.000000002 0.000001706 21 1 0.000000177 -0.000000002 0.000002083 22 1 0.000000895 0.000000067 0.000000313 23 8 0.000000110 0.000000019 0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000692 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000140 RMS 0.000000023 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 --- -0.02834 0.00047 0.00199 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03219 0.03493 0.03617 Eigenvalues --- 0.03814 0.03914 0.04383 0.04908 0.05098 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09704 0.10245 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13085 0.14615 0.17289 Eigenvalues --- 0.21926 0.23059 0.24272 0.26639 0.28019 Eigenvalues --- 0.29518 0.29653 0.31030 0.32473 0.32590 Eigenvalues --- 0.32715 0.33034 0.34259 0.35025 0.35324 Eigenvalues --- 0.35329 0.35437 0.35752 0.35895 0.40454 Eigenvalues --- 0.41809 0.42796 0.43791 Eigenvectors required to have negative eigenvalues: R6 R15 D77 D81 D96 1 -0.54421 -0.54421 -0.15938 0.15938 0.14193 D72 D1 D53 D11 D41 1 -0.14193 0.12525 -0.12525 -0.11897 0.11896 Angle between quadratic step and forces= 84.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R2 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 4.34157 0.00000 0.00000 0.00000 0.00000 4.34157 R7 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R8 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R11 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R12 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R13 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R14 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R15 4.34157 0.00000 0.00000 0.00000 0.00000 4.34157 R16 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R17 4.41746 0.00000 0.00000 0.00000 0.00000 4.41746 R18 4.41746 0.00000 0.00000 0.00000 0.00000 4.41746 R19 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R20 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R21 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R22 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R23 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R24 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R25 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R26 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R27 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A3 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A4 2.10505 0.00000 0.00000 0.00000 0.00000 2.10506 A5 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A6 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A7 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A9 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A10 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A11 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A12 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A13 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A14 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A15 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A16 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A17 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A18 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A19 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A20 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A21 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A22 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A23 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A24 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A25 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A26 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A27 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A28 2.06879 0.00000 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0.00000 0.00000 1.54505 A48 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A49 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A50 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A51 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A52 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A53 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A54 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 D1 0.58320 0.00000 0.00000 0.00000 0.00000 0.58320 D2 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D3 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D4 -2.80633 0.00000 0.00000 0.00000 0.00000 -2.80633 D5 -0.09424 0.00000 0.00000 0.00000 0.00000 -0.09424 D6 1.74199 0.00000 0.00000 0.00000 0.00000 1.74199 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89449 0.00000 0.00000 0.00000 0.00000 2.89448 D9 -2.89448 0.00000 0.00000 0.00000 0.00000 -2.89449 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.55261 0.00000 0.00000 0.00000 0.00000 -0.55261 D12 1.55554 0.00000 0.00000 0.00000 0.00000 1.55555 D13 -2.72843 0.00000 0.00000 0.00000 0.00000 -2.72842 D14 3.00617 0.00000 0.00000 0.00000 0.00000 3.00618 D15 -1.16886 0.00000 0.00000 0.00000 0.00000 -1.16885 D16 0.83036 0.00000 0.00000 0.00000 0.00000 0.83036 D17 1.21271 0.00000 0.00000 0.00000 0.00000 1.21271 D18 -2.96232 0.00000 0.00000 0.00000 0.00000 -2.96232 D19 -0.96311 0.00000 0.00000 0.00000 0.00000 -0.96311 D20 0.99624 0.00000 0.00000 0.00000 0.00000 0.99625 D21 -3.04378 0.00000 0.00000 0.00000 0.00000 -3.04378 D22 -1.00236 0.00000 0.00000 0.00000 0.00000 -1.00236 D23 -1.12664 0.00000 0.00000 0.00000 0.00000 -1.12663 D24 1.11653 0.00000 0.00000 0.00000 0.00000 1.11653 D25 -3.12524 0.00000 0.00000 0.00000 0.00000 -3.12524 D26 3.11036 0.00000 0.00000 0.00000 0.00000 3.11036 D27 -0.92966 0.00000 0.00000 0.00000 0.00000 -0.92966 D28 1.11176 0.00000 0.00000 0.00000 0.00000 1.11176 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 D31 -2.16811 0.00000 0.00000 0.00000 0.00000 -2.16811 D32 -2.09636 0.00000 0.00000 -0.00001 -0.00001 -2.09636 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 2.01872 0.00000 0.00000 -0.00001 -0.00001 2.01872 D35 2.16811 0.00000 0.00000 0.00000 0.00000 2.16810 D36 -2.01872 0.00000 0.00000 -0.00001 -0.00001 -2.01872 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 0.62083 0.00000 0.00000 0.00000 0.00000 0.62083 D39 -1.57324 0.00000 0.00000 0.00000 0.00000 -1.57324 D40 2.64972 0.00000 0.00000 0.00000 0.00000 2.64971 D41 0.55261 0.00000 0.00000 0.00000 0.00000 0.55261 D42 -3.00618 0.00000 0.00000 0.00000 0.00000 -3.00617 D43 -1.21271 0.00000 0.00000 0.00000 0.00000 -1.21271 D44 -1.55555 0.00000 0.00000 0.00000 0.00000 -1.55554 D45 1.16885 0.00000 0.00000 0.00000 0.00000 1.16886 D46 2.96232 0.00000 0.00000 0.00000 0.00000 2.96232 D47 2.72843 0.00000 0.00000 0.00000 0.00000 2.72843 D48 -0.83036 0.00000 0.00000 0.00000 0.00000 -0.83036 D49 0.96311 0.00000 0.00000 0.00000 0.00000 0.96311 D50 1.57324 0.00000 0.00000 0.00000 0.00000 1.57324 D51 -0.62083 0.00000 0.00000 0.00000 0.00000 -0.62083 D52 -2.64971 0.00000 0.00000 0.00000 0.00000 -2.64972 D53 -0.58320 0.00000 0.00000 0.00000 0.00000 -0.58320 D54 2.80633 0.00000 0.00000 0.00000 0.00000 2.80633 D55 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D56 0.09424 0.00000 0.00000 0.00000 0.00000 0.09424 D57 1.15166 0.00000 0.00000 0.00000 0.00000 1.15167 D58 -1.74199 0.00000 0.00000 0.00000 0.00000 -1.74199 D59 3.12524 0.00000 0.00000 0.00000 0.00000 3.12524 D60 1.12663 0.00000 0.00000 0.00000 0.00000 1.12664 D61 -1.11653 0.00000 0.00000 0.00000 0.00000 -1.11653 D62 1.00236 0.00000 0.00000 0.00000 0.00000 1.00236 D63 -0.99624 0.00000 0.00000 0.00000 0.00000 -0.99624 D64 3.04378 0.00000 0.00000 0.00000 0.00000 3.04378 D65 -1.11176 0.00000 0.00000 0.00000 0.00000 -1.11176 D66 -3.11036 0.00000 0.00000 0.00000 0.00000 -3.11036 D67 0.92966 0.00000 0.00000 0.00000 0.00000 0.92966 D68 -0.33807 0.00000 0.00000 0.00000 0.00000 -0.33806 D69 0.33806 0.00000 0.00000 0.00001 0.00001 0.33807 D70 -2.15993 0.00000 0.00000 0.00000 0.00000 -2.15993 D71 -0.18551 0.00000 0.00000 0.00000 0.00000 -0.18551 D72 2.47194 0.00000 0.00000 0.00000 0.00000 2.47194 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.77021 0.00000 0.00000 0.00000 0.00000 -1.77021 D75 1.91993 0.00000 0.00000 0.00000 0.00000 1.91993 D76 -1.91993 0.00000 0.00000 0.00000 0.00000 -1.91993 D77 2.59305 0.00000 0.00000 0.00000 0.00000 2.59305 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59305 0.00000 0.00000 0.00000 0.00000 -2.59305 D82 0.64614 0.00000 0.00000 0.00000 0.00000 0.64614 D83 2.44559 0.00000 0.00000 0.00000 0.00000 2.44558 D84 -1.28048 0.00000 0.00000 0.00000 0.00000 -1.28048 D85 2.37418 0.00000 0.00000 0.00000 0.00000 2.37418 D86 -1.78650 0.00000 0.00000 0.00000 0.00000 -1.78650 D87 0.29860 0.00000 0.00000 0.00000 0.00000 0.29860 D88 -0.29860 0.00000 0.00000 0.00000 0.00000 -0.29860 D89 -2.37418 0.00000 0.00000 0.00000 0.00000 -2.37418 D90 1.78650 0.00000 0.00000 0.00000 0.00000 1.78650 D91 -0.64614 0.00000 0.00000 0.00000 0.00000 -0.64614 D92 1.28048 0.00000 0.00000 0.00000 0.00000 1.28047 D93 -2.44558 0.00000 0.00000 0.00000 0.00000 -2.44559 D94 2.15993 0.00000 0.00000 0.00000 0.00000 2.15993 D95 0.18551 0.00000 0.00000 0.00000 0.00000 0.18551 D96 -2.47194 0.00000 0.00000 0.00000 0.00000 -2.47194 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-4.357176D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4106 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,18) 2.2975 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0978 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5144 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0978 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0975 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3831 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0883 -DE/DX = 0.0 ! ! R15 R(5,15) 2.2975 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0863 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3376 -DE/DX = 0.0 ! ! R18 R(14,22) 2.3376 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3928 -DE/DX = 0.0 ! ! R20 R(15,18) 1.3839 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0809 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0938 -DE/DX = 0.0 ! ! R24 R(17,21) 1.1048 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4209 -DE/DX = 0.0 ! ! R26 R(18,22) 1.0809 -DE/DX = 0.0 ! ! R27 R(18,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5332 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1238 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.7967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6107 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9757 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.3621 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.967 -DE/DX = 0.0 ! ! A8 A(3,2,18) 94.2531 -DE/DX = 0.0 ! ! A9 A(8,2,18) 99.5274 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.824 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.0112 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1837 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.1917 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9905 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.3151 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8241 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1917 -DE/DX = 0.0 ! ! A18 A(3,4,11) 110.9905 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0112 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.1837 -DE/DX = 0.0 ! ! A21 A(10,4,11) 105.3151 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6107 -DE/DX = 0.0 ! ! A23 A(4,5,12) 115.967 -DE/DX = 0.0 ! ! A24 A(4,5,15) 94.2531 -DE/DX = 0.0 ! ! A25 A(6,5,12) 118.9757 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.3622 -DE/DX = 0.0 ! ! A27 A(12,5,15) 99.5274 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5331 -DE/DX = 0.0 ! ! A29 A(1,6,13) 119.7967 -DE/DX = 0.0 ! ! A30 A(5,6,13) 120.1238 -DE/DX = 0.0 ! ! A31 A(4,11,19) 101.4759 -DE/DX = 0.0 ! ! A32 A(3,14,22) 101.4758 -DE/DX = 0.0 ! ! A33 A(5,15,16) 102.3618 -DE/DX = 0.0 ! ! A34 A(5,15,18) 107.0605 -DE/DX = 0.0 ! ! A35 A(5,15,19) 88.5249 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.9423 -DE/DX = 0.0 ! ! A37 A(16,15,19) 116.6342 -DE/DX = 0.0 ! ! A38 A(18,15,19) 127.0698 -DE/DX = 0.0 ! ! A39 A(15,16,17) 105.8931 -DE/DX = 0.0 ! ! A40 A(16,17,20) 109.6049 -DE/DX = 0.0 ! ! A41 A(16,17,21) 109.9155 -DE/DX = 0.0 ! ! A42 A(16,17,23) 107.257 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.4837 -DE/DX = 0.0 ! ! A44 A(20,17,23) 109.6049 -DE/DX = 0.0 ! ! A45 A(21,17,23) 109.9155 -DE/DX = 0.0 ! ! A46 A(2,18,15) 107.0605 -DE/DX = 0.0 ! ! A47 A(2,18,22) 88.5249 -DE/DX = 0.0 ! ! A48 A(2,18,23) 102.3618 -DE/DX = 0.0 ! ! A49 A(15,18,22) 127.0698 -DE/DX = 0.0 ! ! A50 A(15,18,23) 108.9423 -DE/DX = 0.0 ! ! A51 A(22,18,23) 116.6342 -DE/DX = 0.0 ! ! A52 A(11,19,15) 104.205 -DE/DX = 0.0 ! ! A53 A(14,22,18) 104.2051 -DE/DX = 0.0 ! ! A54 A(17,23,18) 105.8931 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.4148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1935 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -65.9855 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -160.791 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -5.3994 -DE/DX = 0.0 ! ! D6 D(9,1,2,18) 99.8086 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 165.8418 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) -165.8418 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.6622 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 89.1261 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.3274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.2411 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -66.9705 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5759 -DE/DX = 0.0 ! ! D17 D(18,2,3,4) 69.4832 -DE/DX = 0.0 ! ! D18 D(18,2,3,7) -169.7285 -DE/DX = 0.0 ! ! D19 D(18,2,3,14) -55.182 -DE/DX = 0.0 ! ! D20 D(1,2,18,15) 57.0805 -DE/DX = 0.0 ! ! D21 D(1,2,18,22) -174.3956 -DE/DX = 0.0 ! ! D22 D(1,2,18,23) -57.4309 -DE/DX = 0.0 ! ! D23 D(3,2,18,15) -64.5515 -DE/DX = 0.0 ! ! D24 D(3,2,18,22) 63.9723 -DE/DX = 0.0 ! ! D25 D(3,2,18,23) -179.063 -DE/DX = 0.0 ! ! D26 D(8,2,18,15) 178.2107 -DE/DX = 0.0 ! ! D27 D(8,2,18,22) -53.2655 -DE/DX = 0.0 ! ! D28 D(8,2,18,23) 63.6992 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1126 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -124.2233 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) -120.1125 -DE/DX = 0.0 ! ! D33 D(7,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D34 D(7,3,4,11) 115.6642 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.2234 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6641 -DE/DX = 0.0 ! ! D37 D(14,3,4,11) 0.0001 -DE/DX = 0.0 ! ! D38 D(2,3,14,22) 35.5712 -DE/DX = 0.0 ! ! D39 D(4,3,14,22) -90.1398 -DE/DX = 0.0 ! ! D40 D(7,3,14,22) 151.8176 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 31.6622 -DE/DX = 0.0 ! ! D42 D(3,4,5,12) -172.2412 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -69.4833 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -89.1262 -DE/DX = 0.0 ! ! D45 D(10,4,5,12) 66.9704 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.7284 -DE/DX = 0.0 ! ! D47 D(11,4,5,6) 156.3274 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -47.576 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 55.1819 -DE/DX = 0.0 ! ! D50 D(3,4,11,19) 90.14 -DE/DX = 0.0 ! ! D51 D(5,4,11,19) -35.571 -DE/DX = 0.0 ! ! D52 D(10,4,11,19) -151.8174 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.4149 -DE/DX = 0.0 ! ! D54 D(4,5,6,13) 160.791 -DE/DX = 0.0 ! ! D55 D(12,5,6,1) 171.1936 -DE/DX = 0.0 ! ! D56 D(12,5,6,13) 5.3995 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.9855 -DE/DX = 0.0 ! ! D58 D(15,5,6,13) -99.8086 -DE/DX = 0.0 ! ! D59 D(4,5,15,16) 179.0629 -DE/DX = 0.0 ! ! D60 D(4,5,15,18) 64.5514 -DE/DX = 0.0 ! ! D61 D(4,5,15,19) -63.9724 -DE/DX = 0.0 ! ! D62 D(6,5,15,16) 57.4309 -DE/DX = 0.0 ! ! D63 D(6,5,15,18) -57.0806 -DE/DX = 0.0 ! ! D64 D(6,5,15,19) 174.3955 -DE/DX = 0.0 ! ! D65 D(12,5,15,16) -63.6992 -DE/DX = 0.0 ! ! D66 D(12,5,15,18) -178.2107 -DE/DX = 0.0 ! ! D67 D(12,5,15,19) 53.2654 -DE/DX = 0.0 ! ! D68 D(4,11,19,15) -19.3698 -DE/DX = 0.0 ! ! D69 D(3,14,22,18) 19.3696 -DE/DX = 0.0 ! ! D70 D(5,15,16,17) -123.755 -DE/DX = 0.0 ! ! D71 D(18,15,16,17) -10.6287 -DE/DX = 0.0 ! ! D72 D(19,15,16,17) 141.6317 -DE/DX = 0.0 ! ! D73 D(5,15,18,2) 0.0 -DE/DX = 0.0 ! ! D74 D(5,15,18,22) -101.4254 -DE/DX = 0.0 ! ! D75 D(5,15,18,23) 110.0039 -DE/DX = 0.0 ! ! D76 D(16,15,18,2) -110.0039 -DE/DX = 0.0 ! ! D77 D(16,15,18,22) 148.5707 -DE/DX = 0.0 ! ! D78 D(16,15,18,23) 0.0 -DE/DX = 0.0 ! ! D79 D(19,15,18,2) 101.4256 -DE/DX = 0.0 ! ! D80 D(19,15,18,22) 0.0001 -DE/DX = 0.0 ! ! D81 D(19,15,18,23) -148.5706 -DE/DX = 0.0 ! ! D82 D(5,15,19,11) 37.0211 -DE/DX = 0.0 ! ! D83 D(16,15,19,11) 140.1218 -DE/DX = 0.0 ! ! D84 D(18,15,19,11) -73.3659 -DE/DX = 0.0 ! ! D85 D(15,16,17,20) 136.0302 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) -102.3588 -DE/DX = 0.0 ! ! D87 D(15,16,17,23) 17.1084 -DE/DX = 0.0 ! ! D88 D(16,17,23,18) -17.1084 -DE/DX = 0.0 ! ! D89 D(20,17,23,18) -136.0302 -DE/DX = 0.0 ! ! D90 D(21,17,23,18) 102.3588 -DE/DX = 0.0 ! ! D91 D(2,18,22,14) -37.021 -DE/DX = 0.0 ! ! D92 D(15,18,22,14) 73.3659 -DE/DX = 0.0 ! ! D93 D(23,18,22,14) -140.1217 -DE/DX = 0.0 ! ! D94 D(2,18,23,17) 123.7549 -DE/DX = 0.0 ! ! D95 D(15,18,23,17) 10.6287 -DE/DX = 0.0 ! ! 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THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 12 minutes 2.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 14:31:02 2018.