Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3920. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\exo\E2_exo_631GdTScalc2_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54275 0.35316 0. C 0.62718 1.01382 0.80497 C 0.62716 -1.71523 0.80499 C 1.54275 -1.0546 0.00001 H 2.08236 0.89367 -0.77529 H 2.08235 -1.59512 -0.77527 C -1.32533 0.34389 -0.24405 H -1.07307 0.99382 -1.06531 C -1.32533 -1.04532 -0.24403 H -1.07308 -1.69526 -1.06529 H 0.52172 -2.7954 0.71449 H 0.52174 2.09398 0.71445 C 0.22577 -1.12978 2.14353 H -0.74752 -1.5342 2.44246 H 0.94123 -1.49259 2.89456 C 0.22577 0.42838 2.14352 H -0.74752 0.83281 2.44243 H 0.94123 0.7912 2.89455 O -2.38268 -1.4987 0.54125 O -2.38268 0.79728 0.54123 C -2.97128 -0.3507 1.14535 H -4.05459 -0.3507 0.96636 H -2.76771 -0.3507 2.22499 Add virtual bond connecting atoms C7 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.286 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9707 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2244 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2456 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6521 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7297 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5322 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9711 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2244 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2454 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6521 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7302 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5321 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4533 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2861 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.474 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.817 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8884 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.108 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2779 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9956 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8175 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4747 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8885 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1076 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9954 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2777 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4984 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6819 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.731 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6678 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6633 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5206 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7309 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4983 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.682 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6634 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2787 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6678 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5208 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.883 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.883 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3901 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8876 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7871 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8875 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4391 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4813 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4812 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2479 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.676 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4398 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8399 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5882 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4724 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1602 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1599 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9724 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5226 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0819 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.913 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.408 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0327 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6069 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8982 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6611 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6221 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.577 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9934 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.022 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9329 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3626 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.575 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6201 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8095 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.248 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8395 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6763 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5888 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4405 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.472 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5226 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9723 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.082 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4081 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9133 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0325 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8981 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6071 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6613 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5779 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9925 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.623 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9331 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3627 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0217 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6202 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8094 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.575 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1738 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1516 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1726 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6757 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1513 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6749 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4622 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4293 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.643 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4623 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6435 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4285 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4541 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.8268 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.1169 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0005 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7652 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6974 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7663 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0006 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5368 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6964 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5379 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0005 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0692 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.5827 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4549 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.116 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8259 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0688 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.5833 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.035 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3544 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4616 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0348 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -128.3543 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 110.4619 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 27.659 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3007 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -90.3007 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.659 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6792 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.679 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 1.542751 0.353160 0.000000 2 6 0 0.627179 1.013817 0.804971 3 6 0 0.627163 -1.715234 0.804985 4 6 0 1.542746 -1.054596 0.000009 5 1 0 2.082357 0.893666 -0.775288 6 1 0 2.082348 -1.595116 -0.775273 7 6 0 -1.325331 0.343893 -0.244046 8 1 0 -1.073072 0.993824 -1.065306 9 6 0 -1.325328 -1.045324 -0.244033 10 1 0 -1.073081 -1.695264 -1.065291 11 1 0 0.521721 -2.795402 0.714485 12 1 0 0.521742 2.093984 0.714453 13 6 0 0.225771 -1.129778 2.143527 14 1 0 -0.747520 -1.534195 2.442455 15 1 0 0.941230 -1.492589 2.894559 16 6 0 0.225773 0.428381 2.143517 17 1 0 -0.747519 0.832806 2.442430 18 1 0 0.941227 0.791199 2.894551 19 8 0 -2.382683 -1.498702 0.541251 20 8 0 -2.382680 0.797285 0.541233 21 6 0 -2.971275 -0.350704 1.145348 22 1 0 -4.054588 -0.350703 0.966356 23 1 0 -2.767711 -0.350695 2.224985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386621 0.000000 3 C 2.400949 2.729051 0.000000 4 C 1.407756 2.400950 1.386622 0.000000 5 H 1.088298 2.151557 3.379528 2.165177 0.000000 6 H 2.165177 3.379529 2.151559 1.088299 2.488782 7 C 2.878461 2.315498 3.025343 3.200187 3.492393 8 H 2.896180 2.527685 3.705102 3.489043 3.170311 9 C 3.200185 3.025352 2.315478 2.878453 3.956543 10 H 3.489049 3.705116 2.527679 2.896182 4.091876 11 H 3.386212 3.811753 1.089069 2.140881 4.273667 12 H 2.140881 1.089069 3.811752 3.386213 2.468929 13 C 2.920317 2.558879 1.515114 2.516892 4.007583 14 H 3.843571 3.326186 2.145655 3.382436 4.925097 15 H 3.485267 3.278273 2.124742 2.988658 4.523733 16 C 2.516894 1.515113 2.558880 2.920319 3.490389 17 H 3.382434 2.145654 3.326182 3.843569 4.285512 18 H 2.988668 2.124742 3.278281 3.485277 3.844528 19 O 4.373943 3.929576 3.029128 3.987376 5.233859 20 O 3.987379 3.029141 3.929564 4.373941 4.656079 21 C 4.709955 3.863502 3.863489 4.709952 5.547657 22 H 5.723589 4.879232 4.879219 5.723586 6.499529 23 H 4.901638 3.924743 3.924734 4.901636 5.837228 6 7 8 9 10 6 H 0.000000 7 C 3.956543 0.000000 8 H 4.091871 1.077271 0.000000 9 C 3.492384 1.389217 2.212746 0.000000 10 H 3.170311 2.212744 2.689088 1.077272 0.000000 11 H 2.468931 3.766372 4.479872 2.719029 2.630836 12 H 4.273667 2.719047 2.630841 3.766380 4.479883 13 C 3.490388 3.205952 4.061193 2.848418 3.507607 14 H 4.285515 3.328418 4.336041 2.791071 3.526502 15 H 3.844519 4.284951 5.091188 3.897190 4.447352 16 C 4.007586 2.848424 3.507602 3.205950 4.061199 17 H 4.925095 2.791067 3.526489 3.328411 4.336039 18 H 4.523745 3.897199 4.447350 4.284950 5.091197 19 O 4.656075 2.264915 3.241727 1.392919 2.081987 20 O 5.233856 1.392916 2.081987 2.264916 3.241723 21 C 5.547653 2.263186 3.209037 2.263188 3.209035 22 H 6.499525 3.065352 3.850304 3.065355 3.850301 23 H 5.837226 2.942622 3.937708 2.942623 3.937709 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214509 3.538713 0.000000 14 H 2.487468 4.214345 1.095539 0.000000 15 H 2.574108 4.218097 1.098891 1.748715 0.000000 16 C 3.538714 2.214510 1.558159 2.210965 2.183133 17 H 4.214339 2.487468 2.210966 2.367001 2.909253 18 H 4.218101 2.574110 2.183132 2.909246 2.283788 19 O 3.185436 4.623102 3.083411 2.507906 4.072652 20 O 4.623090 3.185451 3.617310 3.424061 4.672263 21 C 4.285232 4.285247 3.438666 2.833412 4.435238 22 H 5.194477 5.194492 4.507124 3.810016 5.475406 23 H 4.367902 4.367913 3.094275 2.351412 3.938083 16 17 18 19 20 16 C 0.000000 17 H 1.095539 0.000000 18 H 1.098892 1.748716 0.000000 19 O 3.617312 3.424058 4.672263 0.000000 20 O 3.083412 2.507900 4.072653 2.295987 0.000000 21 C 3.438667 2.833409 4.435237 1.424526 1.424527 22 H 4.507124 3.810012 5.475404 2.072169 2.072169 23 H 3.094276 2.351411 3.938078 2.073916 2.073916 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 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 -2.109569 -0.703869 -0.726813 2 6 0 -1.193997 -1.364526 0.078158 3 6 0 -1.193981 1.364525 0.078172 4 6 0 -2.109564 0.703887 -0.726804 5 1 0 -2.649175 -1.244375 -1.502101 6 1 0 -2.649166 1.244407 -1.502086 7 6 0 0.758513 -0.694602 -0.970859 8 1 0 0.506254 -1.344533 -1.792119 9 6 0 0.758510 0.694615 -0.970846 10 1 0 0.506263 1.344555 -1.792104 11 1 0 -1.088539 2.444693 -0.012328 12 1 0 -1.088560 -2.444693 -0.012360 13 6 0 -0.792589 0.779069 1.416714 14 1 0 0.180702 1.183486 1.715642 15 1 0 -1.508048 1.141880 2.167746 16 6 0 -0.792591 -0.779090 1.416704 17 1 0 0.180701 -1.183515 1.715617 18 1 0 -1.508045 -1.141908 2.167738 19 8 0 1.815865 1.147993 -0.185562 20 8 0 1.815862 -1.147994 -0.185580 21 6 0 2.404457 -0.000005 0.418535 22 1 0 3.487770 -0.000006 0.239543 23 1 0 2.200893 -0.000014 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126951 0.9486292 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986507799023 -1.330119090696 -1.373477289367 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 -3.986507799023 -1.330119090696 -1.373477289367 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 -3.986507799023 -1.330119090696 -1.373477289367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986507799023 -1.330119090696 -1.373477289367 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256327586664 -2.578580058347 0.147697445548 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 -2.256327586664 -2.578580058347 0.147697445548 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 -2.256327586664 -2.578580058347 0.147697445548 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256327586664 -2.578580058347 0.147697445548 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256296844692 2.578578934328 0.147723901714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256296844692 2.578578934328 0.147723901714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256296844692 2.578578934328 0.147723901714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256296844692 2.578578934328 0.147723901714 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986498089194 1.330154211229 -1.373460281831 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 -3.986498089194 1.330154211229 -1.373460281831 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 -3.986498089194 1.330154211229 -1.373460281831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986498089194 1.330154211229 -1.373460281831 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006215458971 -2.351527303758 -2.838559283479 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006215458971 -2.351527303758 -2.838559283479 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006197989662 2.351589080696 -2.838530937587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006197989662 2.351589080696 -2.838530937587 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433381709356 -1.312607530773 -1.834657393193 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433381709356 -1.312607530773 -1.834657393193 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433381709356 -1.312607530773 -1.834657393193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433381709356 -1.312607530773 -1.834657393193 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956681164210 -2.540799079240 -3.386613877086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956681164210 -2.540799079240 -3.386613877086 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433376297935 1.312632138377 -1.834632826753 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 C9 Shell 28 SP 3 bf 83 - 86 1.433376297935 1.312632138377 -1.834632826753 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 C9 Shell 29 SP 1 bf 87 - 90 1.433376297935 1.312632138377 -1.834632826753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433376297935 1.312632138377 -1.834632826753 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956698670685 2.540840787987 -3.386585531194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956698670685 2.540840787987 -3.386585531194 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057040141372 4.619800612270 -0.023296313312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057040141372 4.619800612270 -0.023296313312 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057080732807 -4.619799885691 -0.023356784548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057080732807 -4.619799885691 -0.023356784548 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497776001388 1.472227356998 2.677201699079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497776001388 1.472227356998 2.677201699079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497776001388 1.472227356998 2.677201699079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497776001388 1.472227356998 2.677201699079 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.341477511251 2.236464549895 3.242093752531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.341477511251 2.236464549895 3.242093752531 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849797503379 2.157840917744 4.096446496113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.849797503379 2.157840917744 4.096446496113 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497780069944 -1.472266424493 2.677182801818 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 C16 Shell 46 SP 3 bf 123 - 126 -1.497780069944 -1.472266424493 2.677182801818 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 C16 Shell 47 SP 1 bf 127 - 130 -1.497780069944 -1.472266424493 2.677182801818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497780069944 -1.472266424493 2.677182801818 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341475182347 -2.236519096372 3.242046509377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341475182347 -2.236519096372 3.242046509377 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849792257939 -2.157892947827 4.096431378304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849792257939 -2.157892947827 4.096431378304 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431487757293 2.169392196869 -0.350661130216 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 O19 Shell 54 SP 3 bf 142 - 145 3.431487757293 2.169392196869 -0.350661130216 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 O19 Shell 55 SP 1 bf 146 - 149 3.431487757293 2.169392196869 -0.350661130216 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431487757293 2.169392196869 -0.350661130216 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431481662113 -2.169394437797 -0.350695145287 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 O20 Shell 58 SP 3 bf 157 - 160 3.431481662113 -2.169394437797 -0.350695145287 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 O20 Shell 59 SP 1 bf 161 - 164 3.431481662113 -2.169394437797 -0.350695145287 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431481662113 -2.169394437797 -0.350695145287 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543765228299 -0.000009733440 0.790916757482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543765228299 -0.000009733440 0.790916757482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543765228299 -0.000009733440 0.790916757482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543765228299 -0.000009733440 0.790916757482 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590930114493 -0.000011824167 0.452670897504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590930114493 -0.000011824167 0.452670897504 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.159085017782 -0.000026703206 2.831135010412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.159085017782 -0.000026703206 2.831135010412 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228730539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-10 3.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-13 8.10D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00005 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00110 -0.00041 0.00019 0.00041 0.00110 7 3PX -0.00044 -0.00014 0.00024 -0.00002 0.00054 8 3PY -0.00023 0.00013 0.00025 -0.00017 0.00035 9 3PZ -0.00028 -0.00004 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 17 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00108 0.00038 -0.00079 0.00148 -0.00369 22 3PX 0.00000 -0.00013 -0.00019 0.00090 -0.00076 23 3PY 0.00048 0.00010 -0.00067 0.00037 -0.00137 24 3PZ -0.00001 -0.00024 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 30 4YZ 0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S 0.00012 -0.00009 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00100 0.00056 -0.00079 0.00148 0.00369 37 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 38 3PY 0.00045 -0.00019 0.00067 -0.00037 -0.00137 39 3PZ -0.00004 -0.00023 -0.00037 0.00000 -0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00009 0.00007 -0.00007 -0.00010 -0.00006 48 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00101 -0.00059 0.00019 0.00041 -0.00110 52 3PX 0.00041 -0.00022 0.00024 -0.00002 -0.00054 53 3PY -0.00025 -0.00009 -0.00025 0.00017 0.00035 54 3PZ 0.00027 -0.00009 0.00019 -0.00007 -0.00056 55 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00001 60 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 62 2S -0.00010 0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00010 0.00000 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70209 -0.70231 66 2S 0.00020 0.00024 -0.00038 0.03460 -0.03560 67 2PX 0.00023 0.00014 0.00006 0.00041 -0.00036 68 2PY -0.00010 -0.00011 -0.00014 -0.00024 -0.00010 69 2PZ 0.00018 0.00011 0.00002 0.00060 -0.00067 70 3S -0.00189 -0.00123 0.00089 -0.00716 0.01899 71 3PX -0.00104 -0.00036 0.00066 0.00005 0.00024 72 3PY 0.00046 0.00045 0.00057 0.00047 0.00480 73 3PZ -0.00094 -0.00023 0.00080 -0.00080 0.00264 74 4XX 0.00011 0.00005 0.00007 -0.00639 0.00611 75 4YY 0.00015 -0.00002 -0.00003 -0.00645 0.00589 76 4ZZ 0.00007 0.00001 -0.00003 -0.00635 0.00604 77 4XY -0.00004 -0.00007 0.00004 -0.00009 -0.00002 78 4XZ 0.00006 0.00003 0.00018 0.00019 -0.00019 79 4YZ -0.00004 -0.00006 0.00000 0.00007 -0.00001 80 8 H 1S 0.00005 0.00011 0.00006 -0.00026 0.00012 81 2S -0.00005 0.00011 0.00039 0.00139 -0.00070 82 9 C 1S -0.00001 0.00000 -0.00012 0.70197 0.70243 83 2S -0.00015 0.00027 -0.00038 0.03460 0.03561 84 2PX -0.00020 0.00017 0.00006 0.00041 0.00036 85 2PY -0.00008 0.00013 0.00014 0.00024 -0.00010 86 2PZ -0.00016 0.00014 0.00002 0.00060 0.00067 87 3S 0.00165 -0.00154 0.00089 -0.00716 -0.01899 88 3PX 0.00097 -0.00054 0.00066 0.00005 -0.00024 89 3PY 0.00037 -0.00053 -0.00057 -0.00047 0.00480 90 3PZ 0.00088 -0.00039 0.00080 -0.00080 -0.00264 91 4XX -0.00010 0.00007 0.00007 -0.00639 -0.00611 92 4YY -0.00015 0.00001 -0.00003 -0.00645 -0.00590 93 4ZZ -0.00006 0.00002 -0.00003 -0.00635 -0.00604 94 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00002 95 4XZ -0.00006 0.00004 0.00018 0.00019 0.00019 96 4YZ -0.00002 0.00007 0.00000 -0.00007 -0.00001 97 10 H 1S -0.00003 0.00012 0.00006 -0.00026 -0.00012 98 2S 0.00007 0.00010 0.00039 0.00139 0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00010 0.00003 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 0.00002 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 104 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 105 2PX -0.00003 0.00000 -0.00006 -0.00013 -0.00015 106 2PY 0.00001 0.00001 0.00004 0.00004 -0.00001 107 2PZ 0.00002 -0.00002 0.00000 0.00020 0.00027 108 3S 0.00039 0.00030 0.00051 -0.00023 0.00028 109 3PX -0.00003 0.00012 0.00002 0.00054 0.00141 110 3PY -0.00018 0.00010 0.00001 -0.00019 -0.00084 111 3PZ -0.00044 0.00012 -0.00041 -0.00027 -0.00056 112 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ 0.00003 -0.00001 0.00003 0.00001 0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 118 14 H 1S -0.00009 0.00005 -0.00007 -0.00004 -0.00018 119 2S 0.00028 -0.00035 0.00010 -0.00027 -0.00023 120 15 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 121 2S 0.00012 -0.00004 0.00012 0.00049 0.00082 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 123 2S 0.00002 -0.00005 -0.00005 -0.00012 0.00029 124 2PX 0.00003 0.00000 -0.00006 -0.00013 0.00015 125 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 126 2PZ -0.00003 -0.00002 0.00000 0.00020 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0.00114 0.00000 0.00351 147 3PX 0.00031 -0.00020 0.00053 -0.00028 -0.00045 148 3PY 0.00017 -0.00035 0.00039 0.00072 -0.00031 149 3PZ 0.00010 -0.00011 0.00039 -0.00014 0.00008 150 4XX 0.00531 -0.00628 -0.00010 -0.00015 -0.00038 151 4YY 0.00531 -0.00638 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00531 -0.00628 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00000 0.00016 -0.00009 -0.00017 154 4XZ 0.00001 -0.00004 -0.00020 -0.00032 -0.00037 155 4YZ -0.00001 0.00001 0.00020 -0.00004 -0.00013 156 20 O 1S 0.75978 0.63890 -0.00007 -0.00003 0.00014 157 2S 0.01965 0.01661 0.00001 0.00009 0.00035 158 2PX -0.00020 -0.00017 -0.00009 0.00008 -0.00006 159 2PY 0.00069 0.00055 0.00000 0.00004 0.00003 160 2PZ -0.00009 -0.00005 -0.00006 0.00006 -0.00002 161 3S 0.01022 0.00835 0.00114 0.00000 -0.00351 162 3PX -0.00034 -0.00015 0.00053 -0.00028 0.00045 163 3PY 0.00023 0.00032 -0.00039 -0.00072 -0.00031 164 3PZ -0.00012 -0.00010 0.00039 -0.00014 -0.00008 165 4XX -0.00631 -0.00527 -0.00010 -0.00015 0.00038 166 4YY 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1.99234 157 2S 0.89932 158 2PX 0.93692 159 2PY 0.96352 160 2PZ 1.01240 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55962 164 3PZ 0.56885 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906271 0.553372 -0.043950 0.509960 0.367132 -0.051749 2 C 0.553372 4.999290 -0.022705 -0.043950 -0.052127 0.006076 3 C -0.043950 -0.022705 4.999292 0.553369 0.006076 -0.052127 4 C 0.509960 -0.043950 0.553369 4.906277 -0.051749 0.367132 5 H 0.367132 -0.052127 0.006076 -0.051749 0.624216 -0.007408 6 H -0.051749 0.006076 -0.052127 0.367132 -0.007408 0.624216 7 C -0.016901 0.109699 -0.006324 -0.022839 0.000631 -0.000074 8 H -0.004215 -0.018640 0.001041 0.002108 0.000298 0.000020 9 C -0.022838 -0.006324 0.109701 -0.016903 -0.000074 0.000631 10 H 0.002108 0.001041 -0.018641 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007993 12 H -0.042416 0.361915 0.000137 0.007379 -0.007993 -0.000145 13 C -0.031229 -0.033027 0.374483 -0.023524 -0.000156 0.005698 14 H 0.001073 0.001388 -0.033808 0.003494 0.000017 -0.000199 15 H 0.001689 0.002384 -0.039440 -0.005867 -0.000001 -0.000050 16 C -0.023524 0.374483 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033808 0.001388 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002384 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010800 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016901 -0.004215 -0.022838 0.002108 0.007379 -0.042416 2 C 0.109699 -0.018640 -0.006324 0.001041 0.000137 0.361915 3 C -0.006324 0.001041 0.109701 -0.018641 0.361915 0.000137 4 C -0.022839 0.002108 -0.016903 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007993 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923710 0.381023 0.490186 -0.042181 0.001100 -0.008907 8 H 0.381023 0.540722 -0.042181 -0.000192 -0.000034 -0.000380 9 C 0.490186 -0.042181 4.923713 0.381023 -0.008907 0.001100 10 H -0.042181 -0.000192 0.381023 0.540724 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008907 -0.000380 0.613630 -0.000004 12 H -0.008907 -0.000380 0.001100 -0.000034 -0.000004 0.613630 13 C -0.014420 0.000286 -0.004124 0.000462 -0.051198 0.005215 14 H 0.000554 -0.000050 -0.010501 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004123 0.000462 -0.014419 0.000286 0.005215 -0.051198 17 H -0.010501 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039161 0.002500 0.230628 -0.036734 0.000524 -0.000011 20 O 0.230630 -0.036734 -0.039161 0.002500 -0.000011 0.000524 21 C -0.058170 0.005648 -0.058170 0.005648 -0.000038 -0.000038 22 H 0.003980 0.000082 0.003980 0.000082 0.000000 0.000000 23 H 0.004885 -0.000394 0.004885 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.023524 0.003494 -0.005867 2 C -0.033027 0.001388 0.002384 0.374483 -0.033808 -0.039440 3 C 0.374483 -0.033808 -0.039440 -0.033026 0.001388 0.002384 4 C -0.023524 0.003494 -0.005867 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014420 0.000554 0.000341 -0.004123 -0.010501 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004124 -0.010501 0.002065 -0.014419 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051198 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060549 0.352751 0.375827 0.333676 -0.027673 -0.034063 14 H 0.352751 0.605943 -0.042573 -0.027674 -0.012410 0.004406 15 H 0.375827 -0.042573 0.602106 -0.034063 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034063 5.060548 0.352751 0.375827 17 H -0.027673 -0.012410 0.004406 0.352751 0.605943 -0.042573 18 H -0.034063 0.004406 -0.012450 0.375827 -0.042573 0.602107 19 O -0.004492 0.013071 0.000029 0.000320 0.000123 -0.000028 20 O 0.000320 0.000123 -0.000028 -0.004492 0.013071 0.000029 21 C -0.000445 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000522 -0.001799 0.000088 0.000522 -0.001799 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 2 C -0.000388 -0.010800 0.000261 -0.000074 0.000713 3 C -0.010800 -0.000388 0.000261 -0.000074 0.000713 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039161 0.230630 -0.058170 0.003980 0.004885 8 H 0.002500 -0.036734 0.005648 0.000082 -0.000394 9 C 0.230628 -0.039161 -0.058170 0.003980 0.004885 10 H -0.036734 0.002500 0.005648 0.000082 -0.000394 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004492 0.000320 -0.000445 0.000065 0.000522 14 H 0.013071 0.000123 -0.000290 0.000258 -0.001799 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000320 -0.004492 -0.000445 0.000065 0.000522 17 H 0.000123 0.013071 -0.000290 0.000258 -0.001799 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190597 -0.042474 0.255635 -0.035478 -0.050904 20 O -0.042474 8.190596 0.255634 -0.035478 -0.050904 21 C 0.255635 0.255634 4.669088 0.366200 0.360629 22 H -0.035478 -0.035478 0.366200 0.618340 -0.072749 23 H -0.050904 -0.050904 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.110661 2 C -0.149478 3 C -0.149478 4 C -0.110661 5 H 0.115826 6 H 0.115826 7 C 0.074798 8 H 0.168163 9 C 0.074796 10 H 0.168162 11 H 0.122807 12 H 0.122806 13 C -0.285504 14 H 0.146524 15 H 0.146377 16 C -0.285505 17 H 0.146524 18 H 0.146377 19 O -0.473999 20 O -0.473998 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 2 C -0.026671 3 C -0.026671 4 C 0.005165 7 C 0.242960 9 C 0.242958 13 C 0.007397 16 C 0.007396 19 O -0.473999 20 O -0.473998 21 C 0.490298 APT charges: 1 1 C -0.405474 2 C -0.690965 3 C -0.690967 4 C -0.405474 5 H 0.579669 6 H 0.579669 7 C -0.405156 8 H 0.522876 9 C -0.405161 10 H 0.522877 11 H 0.476039 12 H 0.476039 13 C -0.855602 14 H 0.329341 15 H 0.553101 16 C -0.855603 17 H 0.329340 18 H 0.553102 19 O -0.299728 20 O -0.299725 21 C -0.600522 22 H 0.656852 23 H 0.335474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174195 2 C -0.214926 3 C -0.214929 4 C 0.174195 7 C 0.117720 9 C 0.117715 13 C 0.026840 16 C 0.026839 19 O -0.299728 20 O -0.299725 21 C 0.391804 Electronic spatial extent (au): = 1462.9361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0000 XZ= 2.5914 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= 0.0001 ZZZ= -4.5868 XYY= -4.5873 XXY= -0.0001 XXZ= 2.3255 XZZ= 4.2953 YZZ= 0.0000 YYZ= -4.6289 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3988 YYYY= -454.0307 ZZZZ= -400.8076 XXXY= -0.0003 XXXZ= 25.2345 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4107 ZZZY= 0.0002 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= -0.0002 YYXZ= 2.4751 ZZXY= 0.0000 N-N= 6.505228730539D+02 E-N=-2.466014311633D+03 KE= 4.958562939383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026211 2 O -19.176831 29.026298 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.890013 7 O -10.186413 15.884504 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169361 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473760 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457279 21 O -0.584675 1.408519 22 O -0.532358 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142255 28 O -0.441062 1.574457 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292313 33 O -0.373263 1.574630 34 O -0.355250 2.367354 35 O -0.348812 1.413688 36 O -0.328576 1.796844 37 O -0.319424 1.469876 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279607 41 O -0.185602 1.798687 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984338 46 V 0.119120 1.771735 47 V 0.122465 1.841692 48 V 0.123158 1.000064 49 V 0.135169 1.073537 50 V 0.144246 1.535748 51 V 0.145263 1.041253 52 V 0.163925 1.653024 53 V 0.171447 1.388952 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197720 2.353042 57 V 0.203004 1.219676 58 V 0.228815 1.314935 59 V 0.236115 1.143406 60 V 0.242696 1.411924 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525416 66 V 0.432155 1.929600 67 V 0.473978 1.814193 68 V 0.477944 1.842598 69 V 0.491399 1.615901 70 V 0.508273 2.036065 71 V 0.523157 2.095902 72 V 0.546507 2.522757 73 V 0.547872 1.755643 74 V 0.548669 2.108018 75 V 0.568897 2.371419 76 V 0.579354 2.171804 77 V 0.607446 2.323653 78 V 0.613359 1.951015 79 V 0.618222 1.942363 80 V 0.636317 2.359067 81 V 0.663101 2.521633 82 V 0.678638 2.532029 83 V 0.712839 2.399731 84 V 0.722948 2.418593 85 V 0.740950 2.512554 86 V 0.751916 2.579597 87 V 0.775339 2.174002 88 V 0.795756 2.393433 89 V 0.798762 2.614823 90 V 0.810663 2.533617 91 V 0.828479 2.500892 92 V 0.841995 2.285390 93 V 0.854436 2.766165 94 V 0.864518 2.706304 95 V 0.880619 2.597226 96 V 0.884470 2.488864 97 V 0.885196 2.711264 98 V 0.887090 2.867992 99 V 0.898057 2.577370 100 V 0.913803 2.700587 101 V 0.937174 2.656080 102 V 0.940278 2.589281 103 V 0.951222 2.714830 104 V 1.007968 2.256234 105 V 1.014398 2.335470 106 V 1.022972 2.836242 107 V 1.027192 2.465809 108 V 1.092046 3.076254 109 V 1.099176 2.655332 110 V 1.114142 2.822326 111 V 1.149190 2.615960 112 V 1.151811 2.999930 113 V 1.189380 2.470830 114 V 1.204062 2.547920 115 V 1.251298 2.394835 116 V 1.264442 2.522739 117 V 1.367271 2.620179 118 V 1.370433 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655774 121 V 1.432168 2.569784 122 V 1.438607 2.643353 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847908 130 V 1.723417 2.955705 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243746 138 V 1.935589 3.247648 139 V 1.958243 3.420391 140 V 1.976492 3.549540 141 V 1.978280 3.713220 142 V 1.981006 3.536658 143 V 2.000548 3.502645 144 V 2.019345 3.666138 145 V 2.041529 3.521299 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140782 3.517675 149 V 2.160262 3.640892 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557701 153 V 2.279790 3.600080 154 V 2.291937 3.680192 155 V 2.309525 3.817478 156 V 2.318515 3.601861 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875186 160 V 2.448045 3.771083 161 V 2.451423 3.854444 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302919 173 V 2.803848 4.577473 174 V 2.866823 4.485873 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131139 4.838645 179 V 4.006179 10.862383 180 V 4.105674 10.794417 181 V 4.127679 10.147676 182 V 4.252013 10.394782 183 V 4.268109 10.249961 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705347 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562939383D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.024 -0.001 180.116 8.212 0.000 127.239 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 0.000001566 -0.000011918 -0.000003321 2 6 -0.000012845 -0.000008840 -0.000001916 3 6 -0.000012263 0.000009095 -0.000001736 4 6 0.000001399 0.000011509 -0.000003834 5 1 0.000000115 -0.000000649 -0.000001294 6 1 -0.000000156 0.000000880 -0.000000932 7 6 0.000004096 0.000030872 0.000014644 8 1 -0.000002888 0.000001834 -0.000001633 9 6 0.000003260 -0.000031350 0.000013947 10 1 -0.000002826 -0.000001604 -0.000001093 11 1 0.000002429 -0.000000308 -0.000004033 12 1 0.000002544 0.000000299 -0.000003887 13 6 0.000006970 -0.000005550 0.000011726 14 1 -0.000009523 -0.000005308 -0.000008859 15 1 -0.000003291 0.000001274 0.000001409 16 6 0.000007768 0.000005515 0.000011562 17 1 -0.000009656 0.000005308 -0.000008739 18 1 -0.000003532 -0.000001263 0.000001348 19 8 -0.000013779 0.000052186 0.000017791 20 8 -0.000014459 -0.000052207 0.000018150 21 6 0.000044219 0.000000274 -0.000040909 22 1 0.000000878 -0.000000063 -0.000003472 23 1 0.000009976 0.000000018 -0.000004920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052207 RMS 0.000014426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044226 RMS 0.000006113 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56539 0.56538 0.16958 -0.16958 -0.14495 D63 D54 D56 R13 D33 1 0.14495 0.11838 -0.11838 -0.11437 0.11052 RFO step: Lambda0=1.201660007D-08 Lambda=-6.45755416D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026354 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37566 -0.00001 0.00000 0.00024 0.00024 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R7 2.62034 0.00001 0.00000 -0.00004 -0.00004 2.62029 R8 4.37562 -0.00001 0.00000 0.00028 0.00028 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63223 -0.00002 0.00000 -0.00003 -0.00003 2.63220 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94454 R20 4.44352 0.00000 0.00000 -0.00237 -0.00237 4.44116 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44352 0.00000 0.00000 -0.00237 -0.00237 4.44116 R24 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R25 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A5 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A6 2.09868 0.00000 0.00000 0.00009 0.00009 2.09878 A7 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 1.63589 0.00000 0.00000 -0.00011 -0.00011 1.63578 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72737 0.00000 0.00000 -0.00004 -0.00004 1.72734 A11 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A12 2.09868 0.00000 0.00000 0.00010 0.00010 2.09878 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A14 1.63590 0.00000 0.00000 -0.00012 -0.00012 1.63578 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54414 A20 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A21 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A22 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A23 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A24 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86429 A26 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A27 1.86556 0.00001 0.00000 0.00002 0.00002 1.86557 A28 2.21845 0.00000 0.00000 0.00009 0.00009 2.21853 A29 1.90233 -0.00001 0.00000 -0.00005 -0.00005 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A44 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A45 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A55 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 D1 -1.13879 0.00000 0.00000 -0.00004 -0.00004 -1.13883 D2 -2.99631 0.00000 0.00000 0.00002 0.00002 -2.99630 D3 0.60109 0.00000 0.00000 -0.00016 -0.00016 0.60093 D4 1.75999 0.00000 0.00000 -0.00006 -0.00006 1.75993 D5 -0.09753 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78332 0.00000 0.00000 -0.00018 -0.00018 -2.78350 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90004 0.00000 0.00000 0.00001 0.00001 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25616 0.00000 0.00000 -0.00006 -0.00006 -1.25621 D12 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D13 3.02085 -0.00001 0.00000 -0.00005 -0.00005 3.02080 D14 0.87115 0.00000 0.00000 -0.00012 -0.00012 0.87103 D15 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13503 -0.00001 0.00000 -0.00011 -0.00011 -1.13514 D17 2.90784 0.00000 0.00000 -0.00013 -0.00013 2.90771 D18 -1.13269 0.00000 0.00000 -0.00005 -0.00005 -1.13274 D19 0.90166 -0.00001 0.00000 -0.00011 -0.00011 0.90154 D20 -0.56936 0.00000 0.00000 0.00015 0.00015 -0.56921 D21 -2.75024 0.00000 0.00000 0.00020 0.00020 -2.75003 D22 1.53577 0.00000 0.00000 0.00020 0.00020 1.53597 D23 1.22211 0.00000 0.00000 0.00007 0.00007 1.22219 D24 -0.95876 0.00000 0.00000 0.00012 0.00012 -0.95864 D25 -2.95593 0.00000 0.00000 0.00012 0.00012 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D28 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D29 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D30 -1.75998 0.00000 0.00000 0.00005 0.00005 -1.75993 D31 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D32 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D33 -0.60110 0.00000 0.00000 0.00017 0.00017 -0.60093 D34 2.78331 0.00000 0.00000 0.00019 0.00019 2.78350 D35 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D36 1.25615 0.00000 0.00000 0.00006 0.00006 1.25621 D37 -3.02085 0.00001 0.00000 0.00005 0.00005 -3.02080 D38 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87115 0.00000 0.00000 0.00012 0.00012 -0.87103 D40 1.13503 0.00001 0.00000 0.00011 0.00011 1.13514 D41 1.13268 0.00000 0.00000 0.00006 0.00006 1.13274 D42 -2.90784 0.00000 0.00000 0.00013 0.00013 -2.90771 D43 -0.90166 0.00001 0.00000 0.00012 0.00012 -0.90154 D44 2.75025 0.00000 0.00000 -0.00022 -0.00022 2.75003 D45 -1.53576 0.00000 0.00000 -0.00022 -0.00022 -1.53597 D46 0.56938 0.00000 0.00000 -0.00017 -0.00017 0.56921 D47 0.95876 0.00000 0.00000 -0.00012 -0.00012 0.95864 D48 2.95594 0.00000 0.00000 -0.00012 -0.00012 2.95582 D49 -1.22211 0.00000 0.00000 -0.00008 -0.00008 -1.22219 D50 -0.83113 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D51 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D55 2.00978 0.00001 0.00000 -0.00002 -0.00002 2.00976 D56 1.76580 0.00000 0.00000 -0.00001 -0.00001 1.76578 D57 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D58 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50765 D59 -2.00977 -0.00001 0.00000 0.00001 0.00001 -2.00976 D60 2.50760 0.00000 0.00000 0.00004 0.00004 2.50764 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91048 0.00000 0.00000 0.00047 0.00047 -1.91001 D63 2.69530 -0.00001 0.00000 0.00050 0.00050 2.69580 D64 0.09849 0.00000 0.00000 0.00044 0.00044 0.09893 D65 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91001 D66 -0.09850 0.00000 0.00000 -0.00043 -0.00043 -0.09893 D67 -2.69529 0.00001 0.00000 -0.00051 -0.00051 -2.69580 D68 -1.77071 0.00000 0.00000 -0.00053 -0.00053 -1.77124 D69 2.49280 0.00000 0.00000 -0.00056 -0.00056 2.49223 D70 0.42092 0.00000 0.00000 -0.00060 -0.00060 0.42032 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.16011 -0.00001 0.00000 -0.00012 -0.00012 2.15999 D73 -2.08911 0.00000 0.00000 -0.00007 -0.00007 -2.08918 D74 -2.16013 0.00001 0.00000 0.00014 0.00014 -2.15999 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.03395 0.00000 0.00000 0.00006 0.00006 2.03401 D77 2.08910 0.00000 0.00000 0.00009 0.00009 2.08918 D78 -2.03397 0.00000 0.00000 -0.00004 -0.00004 -2.03401 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45499 0.00000 0.00000 0.00057 0.00057 -0.45443 D81 1.26681 0.00000 0.00000 0.00096 0.00096 1.26777 D82 1.77072 0.00000 0.00000 0.00052 0.00052 1.77124 D83 -0.42090 0.00000 0.00000 0.00059 0.00059 -0.42032 D84 -2.49278 0.00000 0.00000 0.00055 0.00055 -2.49223 D85 0.45499 0.00000 0.00000 -0.00056 -0.00056 0.45443 D86 -1.26682 0.00000 0.00000 -0.00095 -0.00095 -1.26777 D87 0.15769 0.00000 0.00000 0.00070 0.00070 0.15839 D88 2.24021 0.00000 0.00000 0.00071 0.00071 2.24092 D89 -1.92792 0.00000 0.00000 0.00072 0.00072 -1.92720 D90 -0.15769 0.00000 0.00000 -0.00070 -0.00070 -0.15839 D91 -2.24021 0.00000 0.00000 -0.00071 -0.00071 -2.24092 D92 1.92792 0.00000 0.00000 -0.00072 -0.00072 1.92720 D93 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D94 1.57605 0.00001 0.00000 0.00041 0.00041 1.57646 D95 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D96 -0.48274 0.00000 0.00000 0.00042 0.00042 -0.48232 D97 2.59494 0.00000 0.00000 -0.00042 -0.00042 2.59452 D98 -2.59494 0.00000 0.00000 0.00042 0.00042 -2.59452 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.627947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542777 0.353160 0.000047 2 6 0 0.627216 1.013816 0.804995 3 6 0 0.627210 -1.715237 0.805014 4 6 0 1.542775 -1.054596 0.000057 5 1 0 2.082376 0.893661 -0.775251 6 1 0 2.082371 -1.595110 -0.775234 7 6 0 -1.325356 0.343897 -0.244190 8 1 0 -1.073056 0.993896 -1.065381 9 6 0 -1.325359 -1.045325 -0.244180 10 1 0 -1.073061 -1.695337 -1.065362 11 1 0 0.521798 -2.795404 0.714459 12 1 0 0.521808 2.093983 0.714425 13 6 0 0.225546 -1.129791 2.143488 14 1 0 -0.747837 -1.534246 2.442094 15 1 0 0.940793 -1.492608 2.894715 16 6 0 0.225549 0.428391 2.143477 17 1 0 -0.747833 0.832853 2.442078 18 1 0 0.940797 0.791215 2.894699 19 8 0 -2.382748 -1.498630 0.541069 20 8 0 -2.382744 0.797217 0.541053 21 6 0 -2.970896 -0.350701 1.145519 22 1 0 -4.054324 -0.350701 0.967263 23 1 0 -2.766583 -0.350694 2.225022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315625 3.025454 3.200252 3.492407 8 H 2.896250 2.527772 3.705224 3.489133 3.170327 9 C 3.200252 3.025455 2.315624 2.878528 3.956559 10 H 3.489133 3.705225 2.527771 2.896250 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920374 2.558897 1.515121 2.516951 4.007645 14 H 3.843541 3.326181 2.145587 3.382383 4.925053 15 H 3.485448 3.278326 2.124793 2.988859 4.523952 16 C 2.516951 1.515121 2.558897 2.920374 3.490452 17 H 3.382382 2.145587 3.326181 3.843541 4.285439 18 H 2.988859 2.124793 3.278326 3.485448 3.844767 19 O 4.373967 3.929622 3.029263 3.987429 5.233841 20 O 3.987429 3.029264 3.929621 4.373967 4.656099 21 C 4.709647 3.863194 3.863194 4.709646 5.547373 22 H 5.723502 4.879042 4.879042 5.723501 6.499529 23 H 4.900664 3.923803 3.923803 4.900664 5.836305 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091926 1.077270 0.000000 9 C 3.492406 1.389221 2.212793 0.000000 10 H 3.170327 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766457 4.479977 2.719146 2.630872 12 H 4.273622 2.719146 2.630872 3.766457 4.479977 13 C 3.490452 3.205942 4.061190 2.848403 3.507555 14 H 4.285439 3.328223 4.335857 2.790815 3.526184 15 H 3.844766 4.284962 5.091233 3.897199 4.447349 16 C 4.007645 2.848403 3.507555 3.205942 4.061190 17 H 4.925053 2.790814 3.526184 3.328223 4.335857 18 H 4.523952 3.897200 4.447349 4.284962 5.091233 19 O 4.656098 2.264865 3.241707 1.392902 2.081969 20 O 5.233841 1.392902 2.081969 2.264865 3.241707 21 C 5.547373 2.263086 3.209021 2.263086 3.209021 22 H 6.499529 3.065510 3.850655 3.065510 3.850654 23 H 5.836305 2.942210 3.937348 2.942210 3.937348 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538744 0.000000 14 H 2.487412 4.214366 1.095548 0.000000 15 H 2.574170 4.218156 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214366 2.487412 2.211017 2.367099 2.909314 18 H 4.218157 2.574170 2.183155 2.909313 2.283823 19 O 3.185604 4.623134 3.083341 2.507608 4.072543 20 O 4.623133 3.185605 3.617228 3.423828 4.672143 21 C 4.285008 4.285009 3.438047 2.832644 4.434517 22 H 5.194360 5.194361 4.506415 3.809037 5.474506 23 H 4.367134 4.367134 3.092972 2.350159 3.936634 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.617228 3.423828 4.672143 0.000000 20 O 3.083341 2.507608 4.072543 2.295847 0.000000 21 C 3.438047 2.832644 4.434517 1.424436 1.424436 22 H 4.506416 3.809037 5.474506 2.072088 2.072088 23 H 3.092972 2.350159 3.936634 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 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 -2.109604 -0.703873 -0.726732 2 6 0 -1.194041 -1.364527 0.078216 3 6 0 -1.194041 1.364526 0.078235 4 6 0 -2.109604 0.703884 -0.726722 5 1 0 -2.649202 -1.244374 -1.502030 6 1 0 -2.649202 1.244396 -1.502013 7 6 0 0.758529 -0.694604 -0.970969 8 1 0 0.506230 -1.344604 -1.792160 9 6 0 0.758529 0.694617 -0.970959 10 1 0 0.506231 1.344629 -1.792141 11 1 0 -1.088630 2.444694 -0.012320 12 1 0 -1.088631 -2.444693 -0.012354 13 6 0 -0.792376 0.779081 1.416709 14 1 0 0.181007 1.183537 1.715315 15 1 0 -1.507623 1.141896 2.167936 16 6 0 -0.792376 -0.779101 1.416698 17 1 0 0.181007 -1.183562 1.715299 18 1 0 -1.507623 -1.141927 2.167920 19 8 0 1.815918 1.147925 -0.185710 20 8 0 1.815918 -1.147922 -0.185726 21 6 0 2.404068 -0.000003 0.418740 22 1 0 3.487496 -0.000002 0.240484 23 1 0 2.199755 -0.000011 1.498243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127350 0.9486815 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320765403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_631GdTScalc2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000012 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 0.000000130 -0.000000025 0.000000318 2 6 -0.000000022 0.000000022 0.000000175 3 6 -0.000000022 -0.000000022 0.000000173 4 6 0.000000131 0.000000026 0.000000317 5 1 0.000000278 -0.000000001 0.000000413 6 1 0.000000277 0.000000001 0.000000413 7 6 0.000000215 0.000000086 -0.000000144 8 1 0.000000317 0.000000005 -0.000000135 9 6 0.000000215 -0.000000087 -0.000000144 10 1 0.000000316 -0.000000003 -0.000000135 11 1 0.000000023 0.000000010 0.000000151 12 1 0.000000024 -0.000000010 0.000000152 13 6 -0.000000181 -0.000000044 0.000000116 14 1 -0.000000284 -0.000000030 -0.000000054 15 1 -0.000000356 -0.000000004 0.000000217 16 6 -0.000000180 0.000000042 0.000000115 17 1 -0.000000284 0.000000028 -0.000000054 18 1 -0.000000356 0.000000002 0.000000218 19 8 0.000000043 -0.000000041 -0.000000315 20 8 0.000000043 0.000000043 -0.000000315 21 6 -0.000000078 -0.000000001 -0.000000428 22 1 -0.000000022 0.000000001 -0.000000628 23 1 -0.000000227 0.000000000 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000011 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 --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56539 0.56538 0.16958 -0.16958 -0.14493 D63 D54 D56 R13 D33 1 0.14493 0.11839 -0.11839 -0.11437 0.11052 RFO step: Lambda0=4.745856486D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44116 0.00000 0.00000 0.00001 0.00001 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44116 0.00000 0.00000 0.00001 0.00001 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A20 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25621 D12 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D21 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D22 1.53597 0.00000 0.00000 0.00000 0.00000 1.53598 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D45 -1.53597 0.00000 0.00000 0.00000 0.00000 -1.53597 D46 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D59 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50764 0.00000 0.00000 0.00000 0.00000 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D64 0.09893 0.00000 0.00000 0.00000 0.00000 0.09892 D65 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D66 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09892 D67 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69579 D68 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D69 2.49223 0.00000 0.00000 0.00000 0.00000 2.49223 D70 0.42032 0.00000 0.00000 0.00000 0.00000 0.42032 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D73 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D74 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D77 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D78 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26777 0.00000 0.00000 0.00000 0.00000 1.26777 D82 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D83 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D84 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D85 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26777 0.00000 0.00000 0.00000 0.00000 -1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D89 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D90 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D91 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24091 D92 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D93 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D94 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D95 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D96 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D97 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D98 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-8.936774D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9691 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2218 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.251 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.651 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7235 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9691 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.251 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.651 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7235 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5335 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4724 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8162 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8894 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1126 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9925 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8162 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4724 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1126 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2776 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5113 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6855 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5113 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4774 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.5065 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5065 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2502 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4305 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8365 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5884 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1591 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9758 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5233 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0792 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9061 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4052 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5996 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9013 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6546 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6132 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5654 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0049 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0262 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.926 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3558 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.575 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6229 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8069 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2503 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8365 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5884 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4305 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5233 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9758 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4052 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9061 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0389 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9013 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5996 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6546 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5654 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0048 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6132 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.926 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3558 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0262 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6229 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8069 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.172 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1506 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1719 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6775 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1506 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6775 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4353 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4578 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.668 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4353 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.668 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4846 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7945 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0823 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7584 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7013 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7584 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5403 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7013 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5403 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0368 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6379 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4846 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0823 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7945 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0368 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6379 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.395 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4205 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0751 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.395 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4205 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6348 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3245 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.3245 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6348 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6551 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542777 0.353160 0.000047 2 6 0 0.627216 1.013816 0.804995 3 6 0 0.627210 -1.715237 0.805014 4 6 0 1.542775 -1.054596 0.000057 5 1 0 2.082376 0.893661 -0.775251 6 1 0 2.082371 -1.595110 -0.775234 7 6 0 -1.325356 0.343897 -0.244190 8 1 0 -1.073056 0.993896 -1.065381 9 6 0 -1.325359 -1.045325 -0.244180 10 1 0 -1.073061 -1.695337 -1.065362 11 1 0 0.521798 -2.795404 0.714459 12 1 0 0.521808 2.093983 0.714425 13 6 0 0.225546 -1.129791 2.143488 14 1 0 -0.747837 -1.534246 2.442094 15 1 0 0.940793 -1.492608 2.894715 16 6 0 0.225549 0.428391 2.143477 17 1 0 -0.747833 0.832853 2.442078 18 1 0 0.940797 0.791215 2.894699 19 8 0 -2.382748 -1.498630 0.541069 20 8 0 -2.382744 0.797217 0.541053 21 6 0 -2.970896 -0.350701 1.145519 22 1 0 -4.054324 -0.350701 0.967263 23 1 0 -2.766583 -0.350694 2.225022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315625 3.025454 3.200252 3.492407 8 H 2.896250 2.527772 3.705224 3.489133 3.170327 9 C 3.200252 3.025455 2.315624 2.878528 3.956559 10 H 3.489133 3.705225 2.527771 2.896250 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920374 2.558897 1.515121 2.516951 4.007645 14 H 3.843541 3.326181 2.145587 3.382383 4.925053 15 H 3.485448 3.278326 2.124793 2.988859 4.523952 16 C 2.516951 1.515121 2.558897 2.920374 3.490452 17 H 3.382382 2.145587 3.326181 3.843541 4.285439 18 H 2.988859 2.124793 3.278326 3.485448 3.844767 19 O 4.373967 3.929622 3.029263 3.987429 5.233841 20 O 3.987429 3.029264 3.929621 4.373967 4.656099 21 C 4.709647 3.863194 3.863194 4.709646 5.547373 22 H 5.723502 4.879042 4.879042 5.723501 6.499529 23 H 4.900664 3.923803 3.923803 4.900664 5.836305 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091926 1.077270 0.000000 9 C 3.492406 1.389221 2.212793 0.000000 10 H 3.170327 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766457 4.479977 2.719146 2.630872 12 H 4.273622 2.719146 2.630872 3.766457 4.479977 13 C 3.490452 3.205942 4.061190 2.848403 3.507555 14 H 4.285439 3.328223 4.335857 2.790815 3.526184 15 H 3.844766 4.284962 5.091233 3.897199 4.447349 16 C 4.007645 2.848403 3.507555 3.205942 4.061190 17 H 4.925053 2.790814 3.526184 3.328223 4.335857 18 H 4.523952 3.897200 4.447349 4.284962 5.091233 19 O 4.656098 2.264865 3.241707 1.392902 2.081969 20 O 5.233841 1.392902 2.081969 2.264865 3.241707 21 C 5.547373 2.263086 3.209021 2.263086 3.209021 22 H 6.499529 3.065510 3.850655 3.065510 3.850654 23 H 5.836305 2.942210 3.937348 2.942210 3.937348 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538744 0.000000 14 H 2.487412 4.214366 1.095548 0.000000 15 H 2.574170 4.218156 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214366 2.487412 2.211017 2.367099 2.909314 18 H 4.218157 2.574170 2.183155 2.909313 2.283823 19 O 3.185604 4.623134 3.083341 2.507608 4.072543 20 O 4.623133 3.185605 3.617228 3.423828 4.672143 21 C 4.285008 4.285009 3.438047 2.832644 4.434517 22 H 5.194360 5.194361 4.506415 3.809037 5.474506 23 H 4.367134 4.367134 3.092972 2.350159 3.936634 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.617228 3.423828 4.672143 0.000000 20 O 3.083341 2.507608 4.072543 2.295847 0.000000 21 C 3.438047 2.832644 4.434517 1.424436 1.424436 22 H 4.506416 3.809037 5.474506 2.072088 2.072088 23 H 3.092972 2.350159 3.936634 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 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 -2.109604 -0.703873 -0.726732 2 6 0 -1.194041 -1.364527 0.078216 3 6 0 -1.194041 1.364526 0.078235 4 6 0 -2.109604 0.703884 -0.726722 5 1 0 -2.649202 -1.244374 -1.502030 6 1 0 -2.649202 1.244396 -1.502013 7 6 0 0.758529 -0.694604 -0.970969 8 1 0 0.506230 -1.344604 -1.792160 9 6 0 0.758529 0.694617 -0.970959 10 1 0 0.506231 1.344629 -1.792141 11 1 0 -1.088630 2.444694 -0.012320 12 1 0 -1.088631 -2.444693 -0.012354 13 6 0 -0.792376 0.779081 1.416709 14 1 0 0.181007 1.183537 1.715315 15 1 0 -1.507623 1.141896 2.167936 16 6 0 -0.792376 -0.779101 1.416698 17 1 0 0.181007 -1.183562 1.715299 18 1 0 -1.507623 -1.141927 2.167920 19 8 0 1.815918 1.147925 -0.185710 20 8 0 1.815918 -1.147922 -0.185726 21 6 0 2.404068 -0.000003 0.418740 22 1 0 3.487496 -0.000002 0.240484 23 1 0 2.199755 -0.000011 1.498243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127350 0.9486815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00106 -0.00049 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0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 30 4YZ 0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S 0.00013 -0.00008 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00105 0.00048 -0.00079 0.00148 0.00369 37 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 38 3PY 0.00047 -0.00015 0.00067 -0.00037 -0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 46 4 C 1S -0.00002 0.00001 -0.00002 -0.00008 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0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906236 0.553424 -0.043945 0.509922 0.367131 -0.051751 2 C 0.553424 4.999267 -0.022711 -0.043945 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999267 0.553424 0.006077 -0.052127 4 C 0.509922 -0.043945 0.553424 4.906236 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016894 0.109652 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109652 -0.016894 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018626 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109652 -0.018626 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109652 -0.018626 0.361914 0.000137 4 C -0.022835 0.002106 -0.016894 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923711 0.381033 0.490226 -0.042177 0.001100 -0.008903 8 H 0.381033 0.540693 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490226 -0.042177 4.923711 0.381033 -0.008903 0.001100 10 H -0.042177 -0.000192 0.381033 0.540693 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004120 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039178 0.002500 0.230650 -0.036732 0.000523 -0.000011 20 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060585 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605948 -0.042569 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042569 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060585 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602092 19 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000388 -0.010795 0.000260 -0.000074 0.000715 3 C -0.010795 -0.000388 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230650 -0.058175 0.003982 0.004888 8 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 9 C 0.230650 -0.039178 -0.058175 0.003982 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000523 -0.000038 0.000000 0.000009 13 C -0.004495 0.000320 -0.000449 0.000065 0.000522 14 H 0.013076 0.000124 -0.000291 0.000259 -0.001803 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000320 -0.004495 -0.000449 0.000065 0.000522 17 H 0.000124 0.013076 -0.000291 0.000259 -0.001803 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190566 -0.042486 0.255654 -0.035467 -0.050949 20 O -0.042486 8.190566 0.255654 -0.035467 -0.050949 21 C 0.255654 0.255654 4.669071 0.366229 0.360618 22 H -0.035467 -0.035467 0.366229 0.618281 -0.072751 23 H -0.050949 -0.050949 0.360618 -0.072751 0.665553 Mulliken charges: 1 1 C -0.110655 2 C -0.149471 3 C -0.149471 4 C -0.110655 5 H 0.115827 6 H 0.115827 7 C 0.074774 8 H 0.168166 9 C 0.074774 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285525 17 H 0.146537 18 H 0.146380 19 O -0.473954 20 O -0.473954 21 C 0.199142 22 H 0.150540 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C -0.026665 3 C -0.026665 4 C 0.005171 7 C 0.242939 9 C 0.242939 13 C 0.007392 16 C 0.007392 19 O -0.473954 20 O -0.473954 21 C 0.490233 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5901 YY= -1.7848 ZZ= 3.3749 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5901 XYY= -4.5856 XXY= 0.0000 XXZ= 2.3253 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3477 YYYY= -454.0211 ZZZZ= -400.8192 XXXY= -0.0002 XXXZ= 25.2428 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -1.4234 ZZZY= -0.0001 XXYY= -270.3076 XXZZ= -230.4596 YYZZ= -137.0181 XXYZ= -0.0003 YYXZ= 2.4744 ZZXY= 0.0000 N-N= 6.505320765403D+02 E-N=-2.466032628888D+03 KE= 4.958567092864D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614529 1.756497 20 O -0.603990 1.457234 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178827 24 O -0.494178 0.996042 25 O -0.470197 1.352489 26 O -0.446710 1.573926 27 O -0.443555 1.142919 28 O -0.441041 1.573855 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719093 32 O -0.384148 1.292328 33 O -0.373290 1.575261 34 O -0.355256 2.366376 35 O -0.348820 1.413681 36 O -0.328582 1.797043 37 O -0.319427 1.470108 38 O -0.317080 1.391307 39 O -0.286260 1.368458 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673712 44 V 0.083783 0.940066 45 V 0.112324 0.984490 46 V 0.119133 1.770305 47 V 0.122464 1.842746 48 V 0.123157 0.999983 49 V 0.135170 1.073462 50 V 0.144242 1.535469 51 V 0.145255 1.041194 52 V 0.163943 1.653337 53 V 0.171441 1.388379 54 V 0.177644 1.367819 55 V 0.192703 1.270994 56 V 0.197770 2.353406 57 V 0.203000 1.219641 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522556 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950963 79 V 0.618227 1.942484 80 V 0.636308 2.358937 81 V 0.663089 2.521659 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775360 2.174653 88 V 0.795744 2.393635 89 V 0.798767 2.614799 90 V 0.810710 2.533001 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597049 96 V 0.884446 2.489186 97 V 0.885197 2.711070 98 V 0.887091 2.868283 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256288 105 V 1.014396 2.336379 106 V 1.022946 2.836179 107 V 1.027243 2.464844 108 V 1.092079 3.076150 109 V 1.099199 2.654380 110 V 1.114141 2.823468 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427028 2.655152 121 V 1.432158 2.569738 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847268 130 V 1.723416 2.956517 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877781 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419403 140 V 1.976520 3.549614 141 V 1.978375 3.699067 142 V 1.981002 3.551977 143 V 2.000532 3.502380 144 V 2.019361 3.666524 145 V 2.041611 3.521274 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549659 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680413 155 V 2.309602 3.817281 156 V 2.318552 3.601925 157 V 2.371157 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854213 162 V 2.484073 3.927498 163 V 2.522238 3.909227 164 V 2.545375 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262190 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268091 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567092864D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C9H12O2|VHP115|14-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,1.5427773476,0.3531603876,0.0000474744|C,0.6272157775,1.0138159957 ,0.8049952042|C,0.6272101972,-1.7152367219,0.8050142801|C,1.5427745127 ,-1.0545961245,0.0000573381|H,2.0823761397,0.8936607712,-0.7752510012| H,2.0823711238,-1.5951095408,-0.7752335639|C,-1.3253560618,0.343896541 5,-0.2441899781|H,-1.0730562398,0.9938964966,-1.0653809921|C,-1.325358 5688,-1.0453248025,-0.2441801722|H,-1.0730613025,-1.6953371721,-1.0653 62144|H,0.5217978094,-2.7954042231,0.7144590687|H,0.5218076472,2.09398 26406,0.7144247654|C,0.2255463078,-1.1297913484,2.1434883836|H,-0.7478 372842,-1.5342456682,2.4420944684|H,0.9407925244,-1.4926079293,2.89471 46488|C,0.2255493048,0.4283909741,2.143477438|H,-0.7478328142,0.832853 2499,2.4420775558|H,0.9407966965,0.7912153759,2.894698813|O,-2.3827482 202,-1.4986301342,0.5410690189|O,-2.3827440178,0.7972168118,0.54105284 79|C,-2.9708956958,-0.3507013376,1.1455192955|H,-4.054324098,-0.350700 6033,0.9672628519|H,-2.7665826954,-0.3506940888,2.2250223988||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.657e-009|RMSF=2.037e- 007|Dipole=-0.1144736,-0.0000007,-0.0984577|Quadrupole=-1.1821662,-1.3 269643,2.5091304,-0.0000135,-1.9274658,0.0000307|PG=C01 [X(C9H12O2)]|| @ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:17:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_631GdTScalc2_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5427773476,0.3531603876,0.0000474744 C,0,0.6272157775,1.0138159957,0.8049952042 C,0,0.6272101972,-1.7152367219,0.8050142801 C,0,1.5427745127,-1.0545961245,0.0000573381 H,0,2.0823761397,0.8936607712,-0.7752510012 H,0,2.0823711238,-1.5951095408,-0.7752335639 C,0,-1.3253560618,0.3438965415,-0.2441899781 H,0,-1.0730562398,0.9938964966,-1.0653809921 C,0,-1.3253585688,-1.0453248025,-0.2441801722 H,0,-1.0730613025,-1.6953371721,-1.065362144 H,0,0.5217978094,-2.7954042231,0.7144590687 H,0,0.5218076472,2.0939826406,0.7144247654 C,0,0.2255463078,-1.1297913484,2.1434883836 H,0,-0.7478372842,-1.5342456682,2.4420944684 H,0,0.9407925244,-1.4926079293,2.8947146488 C,0,0.2255493048,0.4283909741,2.143477438 H,0,-0.7478328142,0.8328532499,2.4420775558 H,0,0.9407966965,0.7912153759,2.894698813 O,0,-2.3827482202,-1.4986301342,0.5410690189 O,0,-2.3827440178,0.7972168118,0.5410528479 C,0,-2.9708956958,-0.3507013376,1.1455192955 H,0,-4.054324098,-0.3507006033,0.9672628519 H,0,-2.7665826954,-0.3506940888,2.2250223988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3502 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4539 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2857 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7788 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9691 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2218 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.251 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.651 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7235 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5335 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9691 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.251 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.651 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7235 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5335 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4539 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7788 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2857 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4724 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8162 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8894 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1126 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2776 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9925 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8162 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4724 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8894 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1126 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9925 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2776 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.492 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6855 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7304 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6691 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6653 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5113 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7304 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.492 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6855 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6653 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2791 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6691 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5113 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8819 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8819 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4774 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.5065 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.5065 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2502 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4305 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8365 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5884 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4828 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1591 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1591 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9758 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5233 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0792 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9061 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4052 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0389 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5996 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9013 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6546 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6132 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5654 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0049 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0262 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.926 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3558 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.575 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6229 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8069 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2503 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8365 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6751 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5884 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4305 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4828 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5233 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9758 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0792 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4052 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9061 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0389 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9013 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5996 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6546 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5654 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0048 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6132 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.926 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3558 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0262 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6229 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8069 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.575 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.172 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1506 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1719 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6775 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1506 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6775 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4353 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4578 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.668 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4353 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.668 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4577 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4846 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.7945 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.0823 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7584 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7013 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7584 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5403 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7013 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5403 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0368 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.6379 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4846 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0823 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.7945 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0368 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6379 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0751 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.395 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4205 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0751 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -128.395 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 110.4205 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 27.6348 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3245 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -90.3245 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.6348 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6551 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6551 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 1.542777 0.353160 0.000047 2 6 0 0.627216 1.013816 0.804995 3 6 0 0.627210 -1.715237 0.805014 4 6 0 1.542775 -1.054596 0.000057 5 1 0 2.082376 0.893661 -0.775251 6 1 0 2.082371 -1.595110 -0.775234 7 6 0 -1.325356 0.343897 -0.244190 8 1 0 -1.073056 0.993896 -1.065381 9 6 0 -1.325359 -1.045325 -0.244180 10 1 0 -1.073061 -1.695337 -1.065362 11 1 0 0.521798 -2.795404 0.714459 12 1 0 0.521808 2.093983 0.714425 13 6 0 0.225546 -1.129791 2.143488 14 1 0 -0.747837 -1.534246 2.442094 15 1 0 0.940793 -1.492608 2.894715 16 6 0 0.225549 0.428391 2.143477 17 1 0 -0.747833 0.832853 2.442078 18 1 0 0.940797 0.791215 2.894699 19 8 0 -2.382748 -1.498630 0.541069 20 8 0 -2.382744 0.797217 0.541053 21 6 0 -2.970896 -0.350701 1.145519 22 1 0 -4.054324 -0.350701 0.967263 23 1 0 -2.766583 -0.350694 2.225022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315625 3.025454 3.200252 3.492407 8 H 2.896250 2.527772 3.705224 3.489133 3.170327 9 C 3.200252 3.025455 2.315624 2.878528 3.956559 10 H 3.489133 3.705225 2.527771 2.896250 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920374 2.558897 1.515121 2.516951 4.007645 14 H 3.843541 3.326181 2.145587 3.382383 4.925053 15 H 3.485448 3.278326 2.124793 2.988859 4.523952 16 C 2.516951 1.515121 2.558897 2.920374 3.490452 17 H 3.382382 2.145587 3.326181 3.843541 4.285439 18 H 2.988859 2.124793 3.278326 3.485448 3.844767 19 O 4.373967 3.929622 3.029263 3.987429 5.233841 20 O 3.987429 3.029264 3.929621 4.373967 4.656099 21 C 4.709647 3.863194 3.863194 4.709646 5.547373 22 H 5.723502 4.879042 4.879042 5.723501 6.499529 23 H 4.900664 3.923803 3.923803 4.900664 5.836305 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091926 1.077270 0.000000 9 C 3.492406 1.389221 2.212793 0.000000 10 H 3.170327 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766457 4.479977 2.719146 2.630872 12 H 4.273622 2.719146 2.630872 3.766457 4.479977 13 C 3.490452 3.205942 4.061190 2.848403 3.507555 14 H 4.285439 3.328223 4.335857 2.790815 3.526184 15 H 3.844766 4.284962 5.091233 3.897199 4.447349 16 C 4.007645 2.848403 3.507555 3.205942 4.061190 17 H 4.925053 2.790814 3.526184 3.328223 4.335857 18 H 4.523952 3.897200 4.447349 4.284962 5.091233 19 O 4.656098 2.264865 3.241707 1.392902 2.081969 20 O 5.233841 1.392902 2.081969 2.264865 3.241707 21 C 5.547373 2.263086 3.209021 2.263086 3.209021 22 H 6.499529 3.065510 3.850655 3.065510 3.850654 23 H 5.836305 2.942210 3.937348 2.942210 3.937348 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538744 0.000000 14 H 2.487412 4.214366 1.095548 0.000000 15 H 2.574170 4.218156 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214366 2.487412 2.211017 2.367099 2.909314 18 H 4.218157 2.574170 2.183155 2.909313 2.283823 19 O 3.185604 4.623134 3.083341 2.507608 4.072543 20 O 4.623133 3.185605 3.617228 3.423828 4.672143 21 C 4.285008 4.285009 3.438047 2.832644 4.434517 22 H 5.194360 5.194361 4.506415 3.809037 5.474506 23 H 4.367134 4.367134 3.092972 2.350159 3.936634 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.617228 3.423828 4.672143 0.000000 20 O 3.083341 2.507608 4.072543 2.295847 0.000000 21 C 3.438047 2.832644 4.434517 1.424436 1.424436 22 H 4.506416 3.809037 5.474506 2.072088 2.072088 23 H 3.092972 2.350159 3.936634 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 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 -2.109604 -0.703873 -0.726732 2 6 0 -1.194041 -1.364527 0.078216 3 6 0 -1.194041 1.364526 0.078235 4 6 0 -2.109604 0.703884 -0.726722 5 1 0 -2.649202 -1.244374 -1.502030 6 1 0 -2.649202 1.244396 -1.502013 7 6 0 0.758529 -0.694604 -0.970969 8 1 0 0.506230 -1.344604 -1.792160 9 6 0 0.758529 0.694617 -0.970959 10 1 0 0.506231 1.344629 -1.792141 11 1 0 -1.088630 2.444694 -0.012320 12 1 0 -1.088631 -2.444693 -0.012354 13 6 0 -0.792376 0.779081 1.416709 14 1 0 0.181007 1.183537 1.715315 15 1 0 -1.507623 1.141896 2.167936 16 6 0 -0.792376 -0.779101 1.416698 17 1 0 0.181007 -1.183562 1.715299 18 1 0 -1.507623 -1.141927 2.167920 19 8 0 1.815918 1.147925 -0.185710 20 8 0 1.815918 -1.147922 -0.185726 21 6 0 2.404068 -0.000003 0.418740 22 1 0 3.487496 -0.000002 0.240484 23 1 0 2.199755 -0.000011 1.498243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127350 0.9486815 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986574295517 -1.330127122566 -1.373323541393 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 -3.986574295517 -1.330127122566 -1.373323541393 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 -3.986574295517 -1.330127122566 -1.373323541393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986574295517 -1.330127122566 -1.373323541393 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256411397677 -2.578582140820 0.147807219261 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 -2.256411397677 -2.578582140820 0.147807219261 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 -2.256411397677 -2.578582140820 0.147807219261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256411397677 -2.578582140820 0.147807219261 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256410239577 2.578580097620 0.147843267436 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256410239577 2.578580097620 0.147843267436 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256410239577 2.578580097620 0.147843267436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256410239577 2.578580097620 0.147843267436 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986573780434 1.330147146995 -1.373304901591 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 -3.986573780434 1.330147146995 -1.373304901591 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 -3.986573780434 1.330147146995 -1.373304901591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986573780434 1.330147146995 -1.373304901591 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006266375033 -2.351526678348 -2.838425331471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006266375033 -2.351526678348 -2.838425331471 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006265456987 2.351567619014 -2.838392379752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006265456987 2.351567619014 -2.838392379752 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433412328998 -1.312611125228 -1.834865438040 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433412328998 -1.312611125228 -1.834865438040 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433412328998 -1.312611125228 -1.834865438040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433412328998 -1.312611125228 -1.834865438040 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956636997902 -2.540933894567 -3.386691557281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956636997902 -2.540933894567 -3.386691557281 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433412288104 1.312636752981 -1.834846907472 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 C9 Shell 28 SP 3 bf 83 - 86 1.433412288104 1.312636752981 -1.834846907472 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 C9 Shell 29 SP 1 bf 87 - 90 1.433412288104 1.312636752981 -1.834846907472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433412288104 1.312636752981 -1.834846907472 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956637314905 2.540981246708 -3.386655939533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956637314905 2.540981246708 -3.386655939533 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057213410983 4.619801215132 -0.023281281911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057213410983 4.619801215132 -0.023281281911 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057215183931 -4.619800915086 -0.023346105895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057215183931 -4.619800915086 -0.023346105895 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497373477321 1.472250057515 2.677192759119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497373477321 1.472250057515 2.677192759119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497373477321 1.472250057515 2.677192759119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497373477321 1.472250057515 2.677192759119 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342053542617 2.236561303303 3.241476480895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342053542617 2.236561303303 3.241476480895 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848994192233 2.157871571743 4.096804664034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848994192233 2.157871571743 4.096804664034 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497373781246 -1.472287797127 2.677172074821 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 C16 Shell 46 SP 3 bf 123 - 126 -1.497373781246 -1.472287797127 2.677172074821 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 C16 Shell 47 SP 1 bf 127 - 130 -1.497373781246 -1.472287797127 2.677172074821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497373781246 -1.472287797127 2.677172074821 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342053237563 -2.236607381337 3.241444520802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.342053237563 -2.236607381337 3.241444520802 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.848994220909 -2.157929011063 4.096774738824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.848994220909 -2.157929011063 4.096774738824 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431587585717 2.169263321591 -0.350940990349 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 O19 Shell 54 SP 3 bf 142 - 145 3.431587585717 2.169263321591 -0.350940990349 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 O19 Shell 55 SP 1 bf 146 - 149 3.431587585717 2.169263321591 -0.350940990349 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431587585717 2.169263321591 -0.350940990349 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431587541275 -2.169258649331 -0.350971548960 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 O20 Shell 58 SP 3 bf 157 - 160 3.431587541275 -2.169258649331 -0.350971548960 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 O20 Shell 59 SP 1 bf 161 - 164 3.431587541275 -2.169258649331 -0.350971548960 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431587541275 -2.169258649331 -0.350971548960 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543029188791 -0.000005700967 0.791304493515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543029188791 -0.000005700967 0.791304493515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543029188791 -0.000005700967 0.791304493515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543029188791 -0.000005700967 0.791304493515 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590412153679 -0.000003361974 0.454448633638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590412153679 -0.000003361974 0.454448633638 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156933572741 -0.000020102015 2.831269718194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.156933572741 -0.000020102015 2.831269718194 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320765403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_631GdTScalc2_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00106 -0.00050 0.00019 0.00041 -0.00110 7 3PX 0.00043 -0.00018 0.00024 -0.00002 -0.00054 8 3PY 0.00024 0.00011 0.00025 -0.00017 -0.00035 9 3PZ 0.00028 -0.00006 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY -0.00002 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S 0.00013 -0.00008 0.00012 -0.00041 -0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00105 0.00048 -0.00079 0.00148 0.00369 22 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 23 3PY -0.00047 0.00015 -0.00067 0.00037 0.00137 24 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 25 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ -0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S -0.00013 -0.00008 0.00012 -0.00041 0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00105 0.00047 -0.00079 0.00148 -0.00369 37 3PX 0.00001 -0.00013 -0.00019 0.00090 -0.00076 38 3PY -0.00047 -0.00014 0.00067 -0.00037 0.00137 39 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 47 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 51 3S -0.00106 -0.00049 0.00019 0.00041 0.00110 52 3PX -0.00043 -0.00018 0.00024 -0.00002 0.00054 53 3PY 0.00024 -0.00011 -0.00025 0.00017 -0.00035 54 3PZ -0.00028 -0.00006 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00002 -0.00002 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 64 2S -0.00010 0.00001 0.00012 -0.00020 0.00028 65 7 C 1S -0.00001 0.00000 -0.00012 0.70201 0.70239 66 2S -0.00017 0.00026 -0.00038 0.03460 0.03561 67 2PX -0.00021 0.00016 0.00006 0.00041 0.00036 68 2PY 0.00009 -0.00012 -0.00014 -0.00024 0.00010 69 2PZ -0.00017 0.00012 0.00002 0.00060 0.00067 70 3S 0.00177 -0.00140 0.00089 -0.00716 -0.01899 71 3PX 0.00101 -0.00046 0.00066 0.00005 -0.00024 72 3PY -0.00041 0.00049 0.00057 0.00047 -0.00480 73 3PZ 0.00091 -0.00032 0.00080 -0.00080 -0.00264 74 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 75 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00589 76 4ZZ -0.00006 0.00001 -0.00003 -0.00635 -0.00604 77 4XY 0.00004 -0.00007 0.00004 -0.00009 0.00002 78 4XZ -0.00006 0.00004 0.00018 0.00019 0.00019 79 4YZ 0.00003 -0.00007 0.00000 0.00007 0.00001 80 8 H 1S -0.00004 0.00011 0.00006 -0.00026 -0.00012 81 2S 0.00006 0.00011 0.00039 0.00139 0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70205 -0.70235 83 2S 0.00017 0.00026 -0.00038 0.03460 -0.03560 84 2PX 0.00021 0.00015 0.00006 0.00041 -0.00036 85 2PY 0.00009 0.00012 0.00014 0.00024 0.00010 86 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 87 3S -0.00179 -0.00138 0.00089 -0.00716 0.01899 88 3PX -0.00101 -0.00045 0.00066 0.00005 0.00024 89 3PY -0.00042 -0.00049 -0.00057 -0.00047 -0.00480 90 3PZ -0.00092 -0.00031 0.00080 -0.00080 0.00264 91 4XX 0.00011 0.00006 0.00007 -0.00639 0.00611 92 4YY 0.00015 0.00000 -0.00003 -0.00645 0.00589 93 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 94 4XY 0.00004 0.00007 -0.00004 0.00009 0.00002 95 4XZ 0.00006 0.00004 0.00018 0.00019 -0.00019 96 4YZ 0.00003 0.00007 0.00000 -0.00007 0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 98 2S -0.00006 0.00011 0.00039 0.00139 -0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 100 2S 0.00010 0.00002 -0.00025 -0.00007 -0.00001 101 12 H 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00010 0.00002 -0.00025 -0.00007 0.00001 103 13 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S 0.00003 -0.00005 -0.00005 -0.00012 0.00029 105 2PX 0.00003 0.00000 -0.00006 -0.00013 0.00015 106 2PY -0.00001 0.00001 0.00004 0.00004 0.00001 107 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 108 3S -0.00037 0.00033 0.00051 -0.00023 -0.00029 109 3PX 0.00004 0.00011 0.00002 0.00054 -0.00141 110 3PY 0.00018 0.00008 0.00001 -0.00019 0.00084 111 3PZ 0.00045 0.00008 -0.00041 -0.00027 0.00056 112 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 116 4XZ -0.00003 -0.00001 0.00003 0.00001 -0.00003 117 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 118 14 H 1S 0.00009 0.00004 -0.00007 -0.00004 0.00018 119 2S -0.00031 -0.00032 0.00010 -0.00027 0.00023 120 15 H 1S -0.00002 -0.00002 0.00001 0.00005 -0.00013 121 2S -0.00012 -0.00003 0.00012 0.00049 -0.00082 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 123 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 124 2PX -0.00003 0.00000 -0.00006 -0.00013 -0.00015 125 2PY -0.00001 -0.00001 -0.00004 -0.00004 0.00001 126 2PZ 0.00003 -0.00002 0.00000 0.00020 0.00028 127 3S 0.00037 0.00033 0.00051 -0.00023 0.00029 128 3PX -0.00004 0.00011 0.00002 0.00054 0.00141 129 3PY 0.00018 -0.00008 -0.00001 0.00019 0.00084 130 3PZ -0.00045 0.00009 -0.00041 -0.00027 -0.00056 131 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 135 4XZ 0.00003 -0.00001 0.00003 0.00001 0.00003 136 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 137 17 H 1S -0.00009 0.00004 -0.00007 -0.00004 -0.00018 138 2S 0.00031 -0.00032 0.00010 -0.00027 -0.00023 139 18 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 140 2S 0.00012 -0.00003 0.00012 0.00049 0.00082 141 19 O 1S 0.70512 0.69876 -0.00007 -0.00003 0.00014 142 2S 0.01823 0.01816 0.00001 0.00009 0.00035 143 2PX -0.00019 -0.00018 -0.00009 0.00008 -0.00006 144 2PY -0.00064 -0.00060 0.00000 -0.00004 -0.00003 145 2PZ -0.00008 -0.00005 -0.00006 0.00006 -0.00002 146 3S 0.00951 0.00915 0.00114 0.00000 -0.00351 147 3PX -0.00033 -0.00017 0.00053 -0.00028 0.00045 148 3PY -0.00020 -0.00033 0.00039 0.00072 0.00031 149 3PZ -0.00011 -0.00010 0.00039 -0.00014 -0.00008 150 4XX -0.00586 -0.00577 -0.00010 -0.00015 0.00038 151 4YY -0.00587 -0.00587 -0.00050 -0.00004 0.00038 152 4ZZ -0.00586 -0.00578 -0.00002 -0.00008 0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 154 4XZ -0.00001 -0.00004 -0.00020 -0.00032 0.00037 155 4YZ 0.00001 0.00001 0.00020 -0.00004 0.00013 156 20 O 1S -0.69875 0.70513 -0.00007 -0.00003 -0.00014 157 2S -0.01807 0.01832 0.00001 0.00009 -0.00035 158 2PX 0.00018 -0.00019 -0.00009 0.00008 0.00006 159 2PY -0.00064 0.00061 0.00000 0.00004 -0.00003 160 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 161 3S -0.00943 0.00924 0.00114 0.00000 0.00351 162 3PX 0.00033 -0.00018 0.00053 -0.00028 -0.00045 163 3PY -0.00020 0.00034 -0.00039 -0.00072 0.00031 164 3PZ 0.00011 -0.00011 0.00039 -0.00014 0.00008 165 4XX 0.00580 -0.00582 -0.00010 -0.00015 -0.00038 166 4YY 0.00582 -0.00593 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00580 -0.00583 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 0.00000 -0.00016 0.00009 0.00017 169 4XZ 0.00001 -0.00004 -0.00020 -0.00032 -0.00037 170 4YZ 0.00001 -0.00001 -0.00020 0.00004 0.00013 171 21 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 172 2S 0.00000 0.00035 0.04864 -0.00058 0.00000 173 2PX 0.00000 -0.00016 -0.00077 -0.00008 0.00000 174 2PY 0.00042 0.00000 0.00000 0.00000 0.00008 175 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 176 3S -0.00001 -0.00286 -0.01350 0.00274 0.00000 177 3PX 0.00000 0.00043 0.00060 -0.00136 0.00000 178 3PY -0.00114 0.00001 0.00000 0.00000 0.00025 179 3PZ 0.00000 0.00058 -0.00001 -0.00099 0.00000 180 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00000 0.00039 -0.00875 0.00003 0.00000 182 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 183 4XY -0.00013 0.00000 0.00000 0.00000 0.00002 184 4XZ 0.00000 0.00009 0.00006 0.00025 0.00000 185 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 186 22 H 1S 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-0.00001 189 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16571 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19878 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32769 23 3PY 0.24311 24 3PZ 0.25794 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59619 37 3PX 0.32769 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25385 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906236 0.553424 -0.043945 0.509922 0.367131 -0.051751 2 C 0.553424 4.999267 -0.022711 -0.043945 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999268 0.553424 0.006077 -0.052127 4 C 0.509922 -0.043945 0.553424 4.906236 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016894 0.109652 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109652 -0.016895 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018626 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109652 -0.018626 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109652 -0.018626 0.361913 0.000137 4 C -0.022835 0.002106 -0.016895 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923711 0.381033 0.490227 -0.042177 0.001100 -0.008903 8 H 0.381033 0.540693 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490227 -0.042177 4.923711 0.381033 -0.008903 0.001100 10 H -0.042177 -0.000192 0.381033 0.540693 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004120 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039178 0.002500 0.230650 -0.036732 0.000523 -0.000011 20 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060585 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605948 -0.042569 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042569 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060585 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602092 19 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000388 -0.010795 0.000260 -0.000074 0.000715 3 C -0.010795 -0.000388 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230650 -0.058175 0.003982 0.004888 8 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 9 C 0.230650 -0.039178 -0.058175 0.003982 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000523 -0.000038 0.000000 0.000009 13 C -0.004495 0.000320 -0.000449 0.000065 0.000522 14 H 0.013076 0.000124 -0.000291 0.000259 -0.001803 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000320 -0.004495 -0.000449 0.000065 0.000522 17 H 0.000124 0.013076 -0.000291 0.000259 -0.001803 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190566 -0.042486 0.255654 -0.035467 -0.050949 20 O -0.042486 8.190566 0.255654 -0.035467 -0.050949 21 C 0.255654 0.255654 4.669071 0.366229 0.360618 22 H -0.035467 -0.035467 0.366229 0.618281 -0.072751 23 H -0.050949 -0.050949 0.360618 -0.072751 0.665553 Mulliken charges: 1 1 C -0.110655 2 C -0.149471 3 C -0.149471 4 C -0.110655 5 H 0.115827 6 H 0.115827 7 C 0.074774 8 H 0.168165 9 C 0.074774 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285525 17 H 0.146537 18 H 0.146380 19 O -0.473954 20 O -0.473954 21 C 0.199142 22 H 0.150540 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C -0.026665 3 C -0.026665 4 C 0.005171 7 C 0.242940 9 C 0.242940 13 C 0.007392 16 C 0.007392 19 O -0.473954 20 O -0.473954 21 C 0.490233 APT charges: 1 1 C -0.099192 2 C 0.123517 3 C 0.123517 4 C -0.099192 5 H 0.001912 6 H 0.001912 7 C 0.345738 8 H 0.008172 9 C 0.345738 10 H 0.008173 11 H -0.027089 12 H -0.027089 13 C 0.068947 14 H -0.021302 15 H -0.041897 16 C 0.068947 17 H -0.021302 18 H -0.041897 19 O -0.678505 20 O -0.678505 21 C 0.788412 22 H -0.078326 23 H -0.070691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097279 2 C 0.096428 3 C 0.096428 4 C -0.097280 7 C 0.353910 9 C 0.353910 13 C 0.005749 16 C 0.005749 19 O -0.678505 20 O -0.678505 21 C 0.639394 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5901 YY= -1.7848 ZZ= 3.3749 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5901 XYY= -4.5856 XXY= 0.0000 XXZ= 2.3253 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3478 YYYY= -454.0211 ZZZZ= -400.8193 XXXY= -0.0002 XXXZ= 25.2428 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -1.4234 ZZZY= -0.0001 XXYY= -270.3076 XXZZ= -230.4596 YYZZ= -137.0181 XXYZ= -0.0003 YYXZ= 2.4744 ZZXY= 0.0000 N-N= 6.505320765403D+02 E-N=-2.466032623834D+03 KE= 4.958567078375D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765907 1.721678 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614528 1.756496 20 O -0.603990 1.457235 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352488 26 O -0.446710 1.573926 27 O -0.443555 1.142911 28 O -0.441041 1.573863 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719090 32 O -0.384148 1.292331 33 O -0.373289 1.575259 34 O -0.355256 2.366377 35 O -0.348820 1.413681 36 O -0.328582 1.797043 37 O -0.319427 1.470109 38 O -0.317080 1.391307 39 O -0.286260 1.368459 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673711 44 V 0.083783 0.940066 45 V 0.112324 0.984489 46 V 0.119133 1.770303 47 V 0.122464 1.842747 48 V 0.123157 0.999982 49 V 0.135170 1.073462 50 V 0.144242 1.535467 51 V 0.145255 1.041194 52 V 0.163943 1.653338 53 V 0.171441 1.388378 54 V 0.177644 1.367820 55 V 0.192703 1.270994 56 V 0.197770 2.353406 57 V 0.203000 1.219641 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326617 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616026 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522556 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950964 79 V 0.618227 1.942484 80 V 0.636308 2.358938 81 V 0.663089 2.521658 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775361 2.174653 88 V 0.795744 2.393634 89 V 0.798767 2.614800 90 V 0.810710 2.533002 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597050 96 V 0.884446 2.489185 97 V 0.885197 2.711069 98 V 0.887091 2.868284 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256288 105 V 1.014396 2.336379 106 V 1.022946 2.836179 107 V 1.027243 2.464844 108 V 1.092079 3.076150 109 V 1.099199 2.654379 110 V 1.114141 2.823468 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427029 2.655153 121 V 1.432158 2.569738 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847268 130 V 1.723416 2.956516 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419402 140 V 1.976520 3.549614 141 V 1.978375 3.699057 142 V 1.981002 3.551987 143 V 2.000532 3.502380 144 V 2.019361 3.666524 145 V 2.041611 3.521274 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680413 155 V 2.309602 3.817282 156 V 2.318552 3.601925 157 V 2.371157 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854212 162 V 2.484073 3.927498 163 V 2.522238 3.909227 164 V 2.545376 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765906 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268092 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567078375D+02 Exact polarizability: 121.186 0.000 96.577 6.402 0.000 86.091 Approx polarizability: 204.009 0.000 180.118 8.214 0.000 127.241 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 --- -528.8038 -6.5952 -0.0005 -0.0005 0.0010 1.2080 Low frequencies --- 12.4979 98.5310 123.3498 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5987250 5.1133752 9.0046570 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 -- -528.8037 98.5262 123.3463 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1510 173.0399 200.0735 Red. masses -- 4.5157 4.0353 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4414 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2556 278.3721 369.6587 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8233 539.4737 592.9139 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5672 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3975 745.7504 Red. masses -- 5.4319 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5990 1.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8989 811.9919 834.9235 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7275 0.0034 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1730 855.6472 875.8203 Red. masses -- 2.2465 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2012 20.3568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8017 948.6680 961.8716 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6131 48.4335 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.24 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.06 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4973 1007.0699 1012.0920 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9606 19.6831 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2333 1053.6314 1071.1397 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1916 5.9462 96.9550 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2982 1111.4508 1158.1909 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6391 0.6254 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5427 1184.7882 1206.1893 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0468 0.0017 208.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 12 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 18 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1310 1236.3023 1298.8928 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2905 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2815 1318.7110 1371.3536 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0253 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4396 1453.8209 1464.5445 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7743 81.0568 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8119 1521.1435 1540.2786 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0211 1.3329 6.2093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5858 1583.0416 1601.7205 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2868 1.6183 5.5136 IR Inten -- 8.0766 7.1232 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4119 3020.9176 3036.3346 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5766 106.6009 72.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2405 3069.1074 3087.3756 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5492 7.6592 35.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4880 3159.2504 3171.8827 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9162 5.7987 49.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8057 3290.9154 3307.6539 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7672 0.0857 1.5876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.871221782.046921902.36777 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01273 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.2 (Joules/Mol) 121.69914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.47 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.42 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429346D-73 -73.367192 -168.934203 Total V=0 0.689904D+16 15.838788 36.470158 Vib (Bot) 0.909052D-87 -87.041411 -200.420256 Vib (Bot) 1 0.208357D+01 0.318807 0.734081 Vib (Bot) 2 0.165548D+01 0.218923 0.504090 Vib (Bot) 3 0.150644D+01 0.177953 0.409751 Vib (Bot) 4 0.116346D+01 0.065750 0.151396 Vib (Bot) 5 0.996582D+00 -0.001487 -0.003423 Vib (Bot) 6 0.801201D+00 -0.096259 -0.221644 Vib (Bot) 7 0.691257D+00 -0.160361 -0.369244 Vib (Bot) 8 0.492621D+00 -0.307487 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293830D+00 -0.531903 -1.224752 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146073D+03 2.164570 4.984106 Vib (V=0) 1 0.264272D+01 0.422051 0.971809 Vib (V=0) 2 0.222934D+01 0.348176 0.801704 Vib (V=0) 3 0.208725D+01 0.319575 0.735848 Vib (V=0) 4 0.176635D+01 0.247076 0.568913 Vib (V=0) 5 0.161498D+01 0.208167 0.479321 Vib (V=0) 6 0.144442D+01 0.159692 0.367706 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640678D+06 5.806640 13.370282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000148 -0.000000010 0.000000316 2 6 -0.000000020 0.000000003 0.000000155 3 6 -0.000000032 -0.000000007 0.000000159 4 6 0.000000176 0.000000029 0.000000302 5 1 0.000000272 -0.000000001 0.000000418 6 1 0.000000273 -0.000000005 0.000000415 7 6 0.000000146 -0.000000015 -0.000000160 8 1 0.000000319 -0.000000013 -0.000000096 9 6 0.000000167 0.000000041 -0.000000164 10 1 0.000000320 0.000000002 -0.000000107 11 1 0.000000022 -0.000000015 0.000000153 12 1 0.000000024 0.000000001 0.000000156 13 6 -0.000000190 -0.000000014 0.000000138 14 1 -0.000000291 -0.000000036 -0.000000055 15 1 -0.000000343 -0.000000010 0.000000227 16 6 -0.000000192 0.000000026 0.000000121 17 1 -0.000000287 0.000000029 -0.000000053 18 1 -0.000000345 0.000000005 0.000000227 19 8 0.000000066 0.000000004 -0.000000325 20 8 0.000000091 -0.000000020 -0.000000338 21 6 -0.000000090 0.000000015 -0.000000459 22 1 -0.000000007 -0.000000002 -0.000000613 23 1 -0.000000228 -0.000000004 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000613 RMS 0.000000203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000039 RMS 0.000000009 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56538 0.56538 -0.16959 0.16959 -0.14496 D63 D56 D54 R13 D33 1 0.14496 -0.11839 0.11839 -0.11436 0.11054 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A20 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25621 0.00000 0.00000 0.00000 0.00000 -1.25621 D12 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D21 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D22 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D45 -1.53597 0.00000 0.00000 0.00000 0.00000 -1.53597 D46 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D59 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50764 0.00000 0.00000 0.00000 0.00000 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91001 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D64 0.09893 0.00000 0.00000 0.00000 0.00000 0.09892 D65 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D66 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09892 D67 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D68 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D69 2.49223 0.00000 0.00000 0.00000 0.00000 2.49223 D70 0.42032 0.00000 0.00000 0.00000 0.00000 0.42032 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D73 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D74 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D77 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D78 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26777 0.00000 0.00000 0.00000 0.00000 1.26777 D82 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D83 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D84 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D85 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26777 0.00000 0.00000 0.00000 0.00000 -1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D89 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D90 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D91 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24091 D92 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D93 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D94 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D95 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D96 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D97 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D98 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.916017D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9691 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2218 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.251 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.651 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7235 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9691 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.251 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.651 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7235 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5335 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4724 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8162 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8894 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1126 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9925 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8162 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4724 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1126 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2776 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5113 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6855 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5113 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4774 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.5065 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5065 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2502 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4305 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8365 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5884 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1591 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9758 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5233 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0792 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9061 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4052 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5996 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9013 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6546 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6132 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5654 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0049 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0262 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.926 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3558 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.575 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6229 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8069 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2503 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8365 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5884 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4305 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5233 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9758 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4052 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9061 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0389 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9013 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5996 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6546 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5654 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0048 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6132 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.926 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3558 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0262 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6229 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8069 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.172 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1506 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1719 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6775 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1506 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6775 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4353 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4578 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.668 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4353 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.668 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4846 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7945 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0823 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7584 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7013 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7584 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5403 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7013 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5403 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0368 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6379 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4846 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0823 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7945 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0368 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6379 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.395 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4205 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0751 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.395 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4205 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6348 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3245 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.3245 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6348 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6551 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C9H12O2|VHP115|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.5427773476,0.3531603876,0.000 0474744|C,0.6272157775,1.0138159957,0.8049952042|C,0.6272101972,-1.715 2367219,0.8050142801|C,1.5427745127,-1.0545961245,0.0000573381|H,2.082 3761397,0.8936607712,-0.7752510012|H,2.0823711238,-1.5951095408,-0.775 2335639|C,-1.3253560618,0.3438965415,-0.2441899781|H,-1.0730562398,0.9 938964966,-1.0653809921|C,-1.3253585688,-1.0453248025,-0.2441801722|H, -1.0730613025,-1.6953371721,-1.065362144|H,0.5217978094,-2.7954042231, 0.7144590687|H,0.5218076472,2.0939826406,0.7144247654|C,0.2255463078,- 1.1297913484,2.1434883836|H,-0.7478372842,-1.5342456682,2.4420944684|H 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EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:27:37 2017.