Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2156. 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 22-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\T S\Exo\TS\TS(6-31G).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 1.11876 1.352 0.06141 C 2.08848 0.70064 -0.73978 C 2.09549 -0.68245 -0.74656 C 1.13644 -1.35288 0.05005 C 0.82115 -0.78764 1.42434 C 0.81514 0.77026 1.43207 H 2.68181 -1.23077 -1.48124 H 2.66916 1.26234 -1.4687 H 1.03654 2.4359 -0.00676 H 1.06142 -2.43623 -0.03216 H -0.13277 -1.19709 1.77558 H 1.58201 -1.15287 2.12769 H -0.13991 1.16866 1.79263 H 1.57744 1.13456 2.13412 C -0.72423 0.72036 -0.93886 C -0.72606 -0.71016 -0.95037 C -2.36757 -0.00561 0.44425 H -0.5687 1.31824 -1.8268 H -0.56345 -1.29776 -1.84357 H -3.45867 -0.00508 0.33739 O -1.82494 1.14231 -0.19319 O -1.82486 -1.14387 -0.21127 H -2.09206 -0.0145 1.50824 Add virtual bond connecting atoms C15 and C1 Dist= 4.14D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.18D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.35D+00. Add virtual bond connecting atoms H23 and H13 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5196 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.19 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4156 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0882 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5191 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.2097 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5579 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0986 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0985 calculate D2E/DX2 analytically ! ! R17 R(11,23) 2.3041 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.3004 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4306 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.3949 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3935 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0963 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4207 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4212 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0929 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.2871 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 100.6696 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 114.9822 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 97.6671 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 101.2399 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7787 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.454 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.6779 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.8661 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.657 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.4196 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2615 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.38 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 100.2833 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.097 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 97.2626 calculate D2E/DX2 analytically ! ! A18 A(10,4,16) 101.3676 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.1717 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.366 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 108.1639 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.6335 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.3861 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.8684 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.1826 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.3734 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 108.1098 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 111.626 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.398 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.8993 calculate D2E/DX2 analytically ! ! A31 A(5,11,23) 120.7462 calculate D2E/DX2 analytically ! ! A32 A(6,13,23) 120.793 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 107.0473 calculate D2E/DX2 analytically ! ! A34 A(1,15,18) 95.4235 calculate D2E/DX2 analytically ! ! A35 A(1,15,21) 109.4308 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 123.1125 calculate D2E/DX2 analytically ! ! A37 A(16,15,21) 107.8054 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 112.6486 calculate D2E/DX2 analytically ! ! A39 A(4,16,15) 106.6266 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 95.1153 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 109.5103 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 123.3516 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 107.9372 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 112.801 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 109.6334 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.6012 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 110.1104 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 107.1166 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 110.1899 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 110.1384 calculate D2E/DX2 analytically ! ! A51 A(15,21,17) 107.2673 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 107.2463 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 61.836 calculate D2E/DX2 analytically ! ! A54 A(11,23,17) 109.2467 calculate D2E/DX2 analytically ! ! A55 A(13,23,17) 109.1618 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 40.1219 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -151.7296 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -173.6844 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -5.5358 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -64.6198 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 103.5287 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -38.075 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -162.4959 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 82.6364 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,5) 174.6438 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,13) 50.2229 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,14) -64.6448 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 68.4015 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,13) -56.0193 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) -170.887 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 56.5585 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,18) -70.5317 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 173.1305 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -64.0303 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,18) 168.8796 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,21) 52.5418 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 178.503 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,18) 51.4129 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,21) -64.9249 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.182 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 168.1084 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -168.3028 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,7) -0.0124 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -39.7244 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 173.371 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 64.363 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) 151.9561 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) 5.0516 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -103.9565 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 37.5262 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 161.9437 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) -83.1998 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -174.5126 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -50.0951 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,12) 64.7614 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -68.3061 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 56.1114 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,12) 170.9678 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,15) -56.4528 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 70.6173 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,22) -172.9913 calculate D2E/DX2 analytically ! ! D47 D(5,4,16,15) 64.0939 calculate D2E/DX2 analytically ! ! D48 D(5,4,16,19) -168.8361 calculate D2E/DX2 analytically ! ! D49 D(5,4,16,22) -52.4446 calculate D2E/DX2 analytically ! ! D50 D(10,4,16,15) -178.4054 calculate D2E/DX2 analytically ! ! D51 D(10,4,16,19) -51.3354 calculate D2E/DX2 analytically ! ! D52 D(10,4,16,22) 65.0561 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.3063 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,13) 123.4687 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) -119.6578 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -122.8439 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,13) 0.3185 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 117.192 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,1) 120.3235 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,13) -116.5142 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,14) 0.3593 calculate D2E/DX2 analytically ! ! D62 D(4,5,11,23) -96.5847 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,23) 28.1467 calculate D2E/DX2 analytically ! ! D64 D(12,5,11,23) 147.0918 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,23) 96.0291 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,23) -28.7164 calculate D2E/DX2 analytically ! ! D67 D(14,6,13,23) -147.6905 calculate D2E/DX2 analytically ! ! D68 D(5,11,23,13) -30.9311 calculate D2E/DX2 analytically ! ! D69 D(5,11,23,17) 71.0408 calculate D2E/DX2 analytically ! ! D70 D(6,13,23,11) 31.1825 calculate D2E/DX2 analytically ! ! D71 D(6,13,23,17) -70.928 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,4) -0.0242 calculate D2E/DX2 analytically ! ! D73 D(1,15,16,19) -107.9592 calculate D2E/DX2 analytically ! ! D74 D(1,15,16,22) 117.5581 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,4) 108.5187 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.5837 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) -133.8991 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,4) -117.666 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,19) 134.399 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,22) -0.0837 calculate D2E/DX2 analytically ! ! D81 D(1,15,21,17) -106.1693 calculate D2E/DX2 analytically ! ! D82 D(16,15,21,17) 9.9219 calculate D2E/DX2 analytically ! ! D83 D(18,15,21,17) 149.0103 calculate D2E/DX2 analytically ! ! D84 D(4,16,22,17) 105.9236 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) -9.7834 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) -149.5065 calculate D2E/DX2 analytically ! ! D87 D(20,17,21,15) -134.7922 calculate D2E/DX2 analytically ! ! D88 D(22,17,21,15) -15.9404 calculate D2E/DX2 analytically ! ! D89 D(23,17,21,15) 103.8662 calculate D2E/DX2 analytically ! ! D90 D(20,17,22,16) 134.7575 calculate D2E/DX2 analytically ! ! D91 D(21,17,22,16) 15.8848 calculate D2E/DX2 analytically ! ! D92 D(23,17,22,16) -103.9548 calculate D2E/DX2 analytically ! ! D93 D(20,17,23,11) 147.1192 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,13) -146.956 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,11) -91.824 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,13) -25.8992 calculate D2E/DX2 analytically ! ! D97 D(22,17,23,11) 26.1359 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,13) 92.0607 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 1.118758 1.351996 0.061406 2 6 0 2.088478 0.700641 -0.739784 3 6 0 2.095494 -0.682453 -0.746555 4 6 0 1.136436 -1.352883 0.050053 5 6 0 0.821148 -0.787635 1.424338 6 6 0 0.815139 0.770257 1.432068 7 1 0 2.681810 -1.230765 -1.481239 8 1 0 2.669156 1.262343 -1.468701 9 1 0 1.036539 2.435904 -0.006762 10 1 0 1.061419 -2.436232 -0.032160 11 1 0 -0.132767 -1.197086 1.775583 12 1 0 1.582013 -1.152871 2.127687 13 1 0 -0.139911 1.168656 1.792626 14 1 0 1.577443 1.134563 2.134118 15 6 0 -0.724226 0.720356 -0.938860 16 6 0 -0.726056 -0.710163 -0.950366 17 6 0 -2.367573 -0.005605 0.444249 18 1 0 -0.568702 1.318238 -1.826801 19 1 0 -0.563450 -1.297758 -1.843569 20 1 0 -3.458666 -0.005079 0.337394 21 8 0 -1.824941 1.142309 -0.193194 22 8 0 -1.824862 -1.143868 -0.211270 23 1 0 -2.092060 -0.014504 1.508236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416519 0.000000 3 C 2.397039 1.383128 0.000000 4 C 2.704961 2.397329 1.415575 0.000000 5 C 2.554247 2.916250 2.519484 1.519069 0.000000 6 C 1.519644 2.518567 2.914802 2.553609 1.557923 7 H 3.390212 2.152238 1.088197 2.178979 3.478621 8 H 2.180137 1.088125 2.152397 3.390465 3.998402 9 H 1.089157 2.157553 3.375327 3.790530 3.533503 10 H 3.789817 3.375730 2.157640 1.089051 2.212914 11 H 3.317007 3.855174 3.404581 2.147697 1.095891 12 H 3.280012 3.451725 2.957401 2.134270 1.098641 13 H 2.148251 3.405563 3.856304 3.320208 2.210508 14 H 2.133964 2.951060 3.445026 3.274935 2.184174 15 C 2.189998 2.819809 3.155262 2.956067 3.201081 16 C 2.946103 3.155363 2.829037 2.209707 2.835324 17 C 3.760871 4.664452 4.668523 3.774735 3.426381 18 H 2.532585 2.936603 3.502519 3.683064 4.115372 19 H 3.671505 3.499237 2.941432 2.545281 3.585604 20 H 4.782325 5.694661 5.699340 4.797302 4.484490 21 O 2.962120 3.976013 4.359561 3.880065 3.652791 22 O 3.868926 4.358414 3.983544 2.980145 3.131052 23 H 3.777564 4.800200 4.802692 3.786917 3.015220 6 7 8 9 10 6 C 0.000000 7 H 3.996987 0.000000 8 H 3.477641 2.493172 0.000000 9 H 2.212155 4.280825 2.485950 0.000000 10 H 3.533580 2.485689 4.281113 4.872266 0.000000 11 H 2.210649 4.304633 4.942160 4.212202 2.495896 12 H 2.184125 3.773588 4.466447 4.211024 2.565730 13 H 1.095830 4.943432 4.305333 2.495546 4.215241 14 H 1.098499 4.459283 3.766759 2.563090 4.208280 15 C 2.827266 3.962591 3.476999 2.629107 3.738272 16 C 3.200456 3.488037 3.960671 3.727582 2.649053 17 C 3.421608 5.541190 5.534953 4.213354 4.230000 18 H 3.582670 4.145197 3.258080 2.671801 4.469237 19 H 4.111811 3.266111 4.140578 4.458033 2.686545 20 H 4.479382 6.520366 6.512952 5.126764 5.145701 21 O 3.122486 5.253698 4.673140 3.145825 4.600322 22 O 3.651580 4.682997 5.250446 4.587397 3.167476 23 H 3.012218 5.762472 5.758617 4.252981 4.264038 11 12 13 14 15 11 H 0.000000 12 H 1.751115 0.000000 13 H 2.365814 2.909772 0.000000 14 H 2.913752 2.287448 1.751309 0.000000 15 C 3.375590 4.269828 2.829030 3.861663 0.000000 16 C 2.831940 3.872671 3.376023 4.268860 1.430566 17 C 2.861195 4.444031 2.856482 4.440585 2.267289 18 H 4.415208 5.135166 3.647806 4.508720 1.081707 19 H 3.646078 4.516069 4.414125 5.130458 2.217461 20 H 3.814561 5.470925 3.809132 5.467119 3.103585 21 O 3.494611 4.718228 2.604516 4.122215 1.394860 22 O 2.610288 4.132505 3.493197 4.718874 2.283882 23 H 2.304084 3.895948 2.300355 3.895810 2.898149 16 17 18 19 20 16 C 0.000000 17 C 2.266259 0.000000 18 H 2.215245 3.185305 0.000000 19 H 1.081444 3.187261 2.616055 0.000000 20 H 3.102036 1.096313 3.845361 3.848363 0.000000 21 O 2.283092 1.420736 2.068274 3.204532 2.065691 22 O 1.393462 1.421226 3.201538 2.068633 2.065717 23 H 2.897349 1.099116 3.901191 3.901024 1.799603 21 22 23 21 O 0.000000 22 O 2.286248 0.000000 23 H 2.074713 2.074502 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 1.118758 1.351996 0.061406 2 6 0 2.088478 0.700641 -0.739784 3 6 0 2.095494 -0.682453 -0.746555 4 6 0 1.136436 -1.352883 0.050053 5 6 0 0.821148 -0.787635 1.424338 6 6 0 0.815139 0.770257 1.432068 7 1 0 2.681810 -1.230765 -1.481239 8 1 0 2.669156 1.262343 -1.468701 9 1 0 1.036539 2.435904 -0.006762 10 1 0 1.061419 -2.436232 -0.032160 11 1 0 -0.132767 -1.197086 1.775583 12 1 0 1.582013 -1.152871 2.127687 13 1 0 -0.139911 1.168656 1.792626 14 1 0 1.577443 1.134563 2.134118 15 6 0 -0.724226 0.720356 -0.938860 16 6 0 -0.726056 -0.710163 -0.950366 17 6 0 -2.367573 -0.005605 0.444249 18 1 0 -0.568702 1.318238 -1.826801 19 1 0 -0.563450 -1.297758 -1.843569 20 1 0 -3.458666 -0.005079 0.337394 21 8 0 -1.824941 1.142309 -0.193194 22 8 0 -1.824862 -1.143868 -0.211270 23 1 0 -2.092060 -0.014504 1.508236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111446 1.0245906 0.9628922 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.114146270950 2.554902297724 0.116040661189 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 2.114146270950 2.554902297724 0.116040661189 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 2.114146270950 2.554902297724 0.116040661189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.114146270950 2.554902297724 0.116040661189 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.946651609542 1.324019900684 -1.397989019218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.946651609542 1.324019900684 -1.397989019218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.946651609542 1.324019900684 -1.397989019218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.946651609542 1.324019900684 -1.397989019218 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.959910168055 -1.289648974136 -1.410784354864 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.959910168055 -1.289648974136 -1.410784354864 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.959910168055 -1.289648974136 -1.410784354864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.959910168055 -1.289648974136 -1.410784354864 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.147553318821 -2.556578231803 0.094586600402 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 2.147553318821 -2.556578231803 0.094586600402 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 2.147553318821 -2.556578231803 0.094586600402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.147553318821 -2.556578231803 0.094586600402 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.551745247766 -1.488414369343 2.691608878935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.551745247766 -1.488414369343 2.691608878935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.551745247766 -1.488414369343 2.691608878935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.551745247766 -1.488414369343 2.691608878935 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.540389613141 1.455574854228 2.706216461942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.540389613141 1.455574854228 2.706216461942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.540389613141 1.455574854228 2.706216461942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.540389613141 1.455574854228 2.706216461942 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.067886930516 -2.325808387786 -2.799135909077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.067886930516 -2.325808387786 -2.799135909077 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.043973903479 2.385482949725 -2.775442522823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.043973903479 2.385482949725 -2.775442522823 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.958774689974 4.603191556703 -0.012778189838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.958774689974 4.603191556703 -0.012778189838 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.005791921470 -4.603811161153 -0.060773454161 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 2.005791921470 -4.603811161153 -0.060773454161 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.250892785246 -2.262164789683 3.355365734480 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 -0.250892785246 -2.262164789683 3.355365734480 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.989571785232 -2.178610251205 4.020745864774 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 2.989571785232 -2.178610251205 4.020745864774 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.264393399193 2.208439690143 3.387572336963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.264393399193 2.208439690143 3.387572336963 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.980935339937 2.144013555054 4.032898693534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.980935339937 2.144013555054 4.032898693534 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.368588646751 1.361275363392 -1.774188138848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.368588646751 1.361275363392 -1.774188138848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.368588646751 1.361275363392 -1.774188138848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.368588646751 1.361275363392 -1.774188138848 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.372046597381 -1.342013774815 -1.795931327733 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 -1.372046597381 -1.342013774815 -1.795931327733 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 -1.372046597381 -1.342013774815 -1.795931327733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.372046597381 -1.342013774815 -1.795931327733 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.474064292097 -0.010592394883 0.839509083081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.474064292097 -0.010592394883 0.839509083081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.474064292097 -0.010592394883 0.839509083081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.474064292097 -0.010592394883 0.839509083081 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -1.074690983392 2.491108630157 -3.452153451009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -1.074690983392 2.491108630157 -3.452153451009 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -1.064765687869 -2.452407373656 -3.483840378805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -1.064765687869 -2.452407373656 -3.483840378805 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.535931247697 -0.009598588240 0.637582397151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.535931247697 -0.009598588240 0.637582397151 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 -3.448638620319 2.158650783369 -0.365083612244 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 O21 Shell 60 SP 3 bf 159 - 162 -3.448638620319 2.158650783369 -0.365083612244 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 O21 Shell 61 SP 1 bf 163 - 166 -3.448638620319 2.158650783369 -0.365083612244 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 -3.448638620319 2.158650783369 -0.365083612244 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 -3.448488935305 -2.161597637920 -0.399242301822 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 O22 Shell 64 SP 3 bf 174 - 177 -3.448488935305 -2.161597637920 -0.399242301822 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 O22 Shell 65 SP 1 bf 178 - 181 -3.448488935305 -2.161597637920 -0.399242301822 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 -3.448488935305 -2.161597637920 -0.399242301822 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.953420174503 -0.027409019938 2.850153122032 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 -3.953420174503 -0.027409019938 2.850153122032 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 652.0479467258 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= 1.07D-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) = -500.492826736 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0096 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= 1.26D-01 1.65D-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= 1.59D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-07 5.17D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-10 1.93D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.68D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 391 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 -- -19.17583 -19.17527 -10.29060 -10.24446 -10.24403 Alpha occ. eigenvalues -- -10.19139 -10.19113 -10.18104 -10.18086 -10.17131 Alpha occ. eigenvalues -- -10.17066 -1.10646 -1.01256 -0.83051 -0.76345 Alpha occ. eigenvalues -- -0.73497 -0.72663 -0.64027 -0.61430 -0.60011 Alpha occ. eigenvalues -- -0.58729 -0.53007 -0.51177 -0.49419 -0.47295 Alpha occ. eigenvalues -- -0.44542 -0.44402 -0.43644 -0.40204 -0.39410 Alpha occ. eigenvalues -- -0.39166 -0.38615 -0.37645 -0.35343 -0.34644 Alpha occ. eigenvalues -- -0.32834 -0.31793 -0.31682 -0.28334 -0.20442 Alpha occ. eigenvalues -- -0.19024 Alpha virt. eigenvalues -- 0.00174 0.00438 0.08378 0.11208 0.11933 Alpha virt. eigenvalues -- 0.12148 0.12428 0.13608 0.14440 0.14918 Alpha virt. eigenvalues -- 0.16538 0.17131 0.17720 0.19253 0.20221 Alpha virt. eigenvalues -- 0.20329 0.23065 0.23418 0.23784 0.24900 Alpha virt. eigenvalues -- 0.29573 0.30871 0.31640 0.35558 0.42578 Alpha virt. eigenvalues -- 0.45691 0.47947 0.49516 0.50934 0.52031 Alpha virt. eigenvalues -- 0.54272 0.54383 0.55098 0.56983 0.57904 Alpha virt. eigenvalues -- 0.60704 0.60962 0.61667 0.62965 0.66518 Alpha virt. eigenvalues -- 0.67594 0.70836 0.72480 0.73482 0.76029 Alpha virt. eigenvalues -- 0.77659 0.80040 0.80296 0.81202 0.82655 Alpha virt. eigenvalues -- 0.83562 0.85463 0.86389 0.87713 0.88231 Alpha virt. eigenvalues -- 0.88384 0.88696 0.89544 0.91850 0.93737 Alpha virt. eigenvalues -- 0.93815 0.95212 0.99844 1.02111 1.02825 Alpha virt. eigenvalues -- 1.03152 1.09502 1.09674 1.11444 1.14593 Alpha virt. eigenvalues -- 1.16242 1.18588 1.21756 1.23970 1.26848 Alpha virt. eigenvalues -- 1.35574 1.37315 1.40636 1.43424 1.45638 Alpha virt. eigenvalues -- 1.47425 1.47890 1.49113 1.52699 1.58784 Alpha virt. eigenvalues -- 1.63198 1.69753 1.71895 1.72696 1.75315 Alpha virt. eigenvalues -- 1.76621 1.78863 1.85463 1.86224 1.86880 Alpha virt. eigenvalues -- 1.93182 1.94391 1.96100 1.97609 1.98322 Alpha virt. eigenvalues -- 1.99407 1.99564 2.01380 2.05626 2.07958 Alpha virt. eigenvalues -- 2.13825 2.14647 2.16306 2.22175 2.26255 Alpha virt. eigenvalues -- 2.27373 2.27773 2.28028 2.30112 2.32369 Alpha virt. eigenvalues -- 2.39096 2.39567 2.42413 2.42878 2.45421 Alpha virt. eigenvalues -- 2.48409 2.50522 2.54176 2.58465 2.59691 Alpha virt. eigenvalues -- 2.64653 2.66845 2.68321 2.68422 2.73975 Alpha virt. eigenvalues -- 2.76888 2.78441 2.83445 2.88885 2.93063 Alpha virt. eigenvalues -- 3.08091 3.09361 3.99334 4.10991 4.12656 Alpha virt. eigenvalues -- 4.25972 4.27217 4.36141 4.37476 4.45752 Alpha virt. eigenvalues -- 4.50728 4.65812 4.89408 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17583 -19.17527 -10.29060 -10.24446 -10.24403 1 1 C 1S 0.00001 -0.00002 0.00005 -0.00007 0.00016 2 2S 0.00004 -0.00013 0.00015 -0.00047 0.00085 3 2PX -0.00002 -0.00002 -0.00003 0.00008 -0.00001 4 2PY 0.00000 0.00000 -0.00006 0.00009 -0.00012 5 2PZ 0.00001 0.00000 0.00003 -0.00005 0.00013 6 3S -0.00041 0.00088 -0.00096 0.00184 -0.00367 7 3PX 0.00011 0.00011 0.00020 -0.00114 0.00095 8 3PY 0.00022 -0.00033 0.00071 -0.00050 0.00134 9 3PZ -0.00018 -0.00018 -0.00045 0.00002 0.00000 10 4XX 0.00000 0.00005 0.00004 -0.00005 0.00008 11 4YY 0.00000 -0.00001 0.00005 -0.00021 0.00026 12 4ZZ 0.00001 0.00000 0.00003 -0.00014 0.00019 13 4XY -0.00001 -0.00002 -0.00002 0.00009 -0.00011 14 4XZ 0.00001 -0.00001 0.00003 0.00010 -0.00013 15 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 16 2 C 1S 0.00000 0.00003 -0.00002 -0.00009 0.00004 17 2S -0.00002 0.00012 -0.00007 -0.00013 0.00009 18 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 19 2PY -0.00001 0.00000 0.00005 0.00001 0.00001 20 2PZ -0.00001 -0.00002 0.00001 0.00002 0.00003 21 3S 0.00038 -0.00104 0.00019 0.00047 0.00081 22 3PX -0.00018 0.00043 -0.00025 0.00000 -0.00041 23 3PY -0.00025 0.00009 -0.00026 0.00023 -0.00038 24 3PZ 0.00014 -0.00021 0.00020 -0.00005 0.00039 25 4XX 0.00000 0.00001 -0.00001 -0.00007 0.00002 26 4YY 0.00000 0.00003 -0.00003 -0.00007 0.00006 27 4ZZ 0.00000 0.00005 -0.00003 -0.00009 0.00005 28 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00001 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00005 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00008 -0.00005 32 2S 0.00011 -0.00002 -0.00007 -0.00011 -0.00010 33 2PX -0.00001 0.00000 0.00002 0.00007 0.00006 34 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 35 2PZ -0.00002 -0.00001 0.00001 0.00002 -0.00003 36 3S -0.00104 0.00037 0.00018 0.00054 -0.00079 37 3PX 0.00043 -0.00018 -0.00025 -0.00003 0.00042 38 3PY -0.00010 0.00024 0.00025 -0.00018 -0.00039 39 3PZ -0.00021 0.00015 0.00020 -0.00002 -0.00040 40 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 41 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00006 42 4ZZ 0.00005 0.00000 -0.00003 -0.00008 -0.00006 43 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 44 4XZ 0.00002 0.00000 -0.00002 0.00001 0.00000 45 4YZ 0.00001 0.00000 0.00000 -0.00005 -0.00006 46 4 C 1S -0.00002 0.00001 0.00005 -0.00006 -0.00018 47 2S -0.00013 0.00004 0.00014 -0.00038 -0.00089 48 2PX -0.00002 -0.00002 -0.00003 0.00008 0.00003 49 2PY 0.00000 0.00000 0.00006 -0.00007 -0.00013 50 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00013 51 3S 0.00089 -0.00040 -0.00093 0.00143 0.00380 52 3PX 0.00009 0.00011 0.00020 -0.00100 -0.00103 53 3PY 0.00034 -0.00021 -0.00069 0.00034 0.00138 54 3PZ -0.00016 -0.00018 -0.00044 0.00001 0.00001 55 4XX 0.00004 0.00000 0.00004 -0.00004 -0.00009 56 4YY -0.00001 0.00000 0.00005 -0.00018 -0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 58 4XY 0.00002 0.00001 0.00002 -0.00007 -0.00012 59 4XZ -0.00001 0.00001 0.00003 0.00009 0.00014 60 4YZ 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 61 5 C 1S -0.00001 -0.00001 -0.00003 -0.00008 -0.00013 62 2S -0.00003 -0.00005 -0.00007 -0.00008 -0.00027 63 2PX -0.00002 0.00002 0.00006 0.00012 0.00016 64 2PY 0.00000 -0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00000 0.00017 0.00027 66 3S 0.00005 0.00044 0.00070 -0.00032 0.00015 67 3PX -0.00006 -0.00008 -0.00007 -0.00041 -0.00128 68 3PY -0.00013 0.00003 -0.00007 0.00013 0.00083 69 3PZ 0.00026 -0.00022 -0.00044 -0.00014 -0.00041 70 4XX 0.00001 -0.00002 -0.00005 -0.00005 -0.00011 71 4YY -0.00001 -0.00001 -0.00003 -0.00008 -0.00010 72 4ZZ -0.00002 -0.00001 0.00002 -0.00009 -0.00016 73 4XY 0.00000 0.00000 0.00003 0.00001 -0.00005 74 4XZ 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 75 4YZ 0.00000 0.00000 0.00002 0.00004 -0.00003 76 6 C 1S -0.00001 -0.00001 -0.00003 -0.00009 0.00012 77 2S -0.00005 -0.00003 -0.00008 -0.00011 0.00027 78 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00014 79 2PY 0.00001 0.00001 0.00004 0.00003 0.00001 80 2PZ 0.00000 -0.00003 0.00000 0.00020 -0.00025 81 3S 0.00044 0.00007 0.00074 -0.00031 -0.00019 82 3PX -0.00008 -0.00006 -0.00009 -0.00053 0.00123 83 3PY -0.00003 0.00012 0.00007 -0.00022 0.00081 84 3PZ -0.00023 0.00026 -0.00046 -0.00017 0.00040 85 4XX -0.00002 0.00001 -0.00005 -0.00006 0.00011 86 4YY -0.00001 -0.00001 -0.00003 -0.00009 0.00009 87 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00015 88 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00005 89 4XZ -0.00001 0.00002 -0.00003 -0.00001 0.00003 90 4YZ 0.00000 0.00000 -0.00002 -0.00004 -0.00004 91 7 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00001 92 2S -0.00007 0.00008 0.00014 -0.00017 -0.00025 93 8 H 1S 0.00001 0.00001 0.00003 0.00001 0.00001 94 2S 0.00008 -0.00006 0.00014 -0.00020 0.00024 95 9 H 1S 0.00000 -0.00001 -0.00002 -0.00008 0.00006 96 2S -0.00005 0.00007 -0.00024 -0.00001 -0.00001 97 10 H 1S -0.00001 0.00000 -0.00002 -0.00007 -0.00006 98 2S 0.00007 -0.00005 -0.00024 -0.00002 0.00001 99 11 H 1S 0.00008 -0.00003 -0.00007 -0.00002 -0.00017 100 2S -0.00033 -0.00004 -0.00002 -0.00024 -0.00019 101 12 H 1S -0.00003 0.00000 0.00000 0.00004 0.00012 102 2S -0.00008 0.00006 0.00012 0.00041 0.00080 103 13 H 1S -0.00003 0.00008 -0.00007 -0.00004 0.00016 104 2S -0.00004 -0.00033 -0.00002 -0.00027 0.00017 105 14 H 1S 0.00000 -0.00003 0.00000 0.00005 -0.00011 106 2S 0.00006 -0.00008 0.00012 0.00049 -0.00076 107 15 C 1S -0.00001 0.00001 -0.00014 0.73395 -0.66906 108 2S 0.00005 0.00031 -0.00039 0.03619 -0.03384 109 2PX 0.00004 -0.00028 -0.00006 -0.00046 0.00036 110 2PY 0.00001 0.00015 0.00014 0.00015 0.00011 111 2PZ -0.00003 0.00019 0.00001 0.00058 -0.00056 112 3S 0.00038 -0.00230 0.00098 -0.00854 0.01872 113 3PX -0.00038 0.00111 -0.00062 -0.00003 -0.00011 114 3PY -0.00007 -0.00056 -0.00052 -0.00021 -0.00455 115 3PZ 0.00042 -0.00081 0.00082 -0.00099 0.00234 116 4XX -0.00004 0.00013 0.00007 -0.00658 0.00572 117 4YY -0.00010 0.00010 -0.00004 -0.00671 0.00552 118 4ZZ -0.00003 0.00006 -0.00003 -0.00650 0.00564 119 4XY -0.00002 -0.00007 0.00005 -0.00010 0.00000 120 4XZ 0.00001 -0.00007 -0.00017 -0.00019 0.00016 121 4YZ 0.00002 0.00006 -0.00001 -0.00008 0.00000 122 16 C 1S 0.00001 -0.00001 -0.00014 0.66874 0.73424 123 2S 0.00031 0.00005 -0.00039 0.03287 0.03703 124 2PX -0.00028 0.00004 -0.00006 -0.00043 -0.00040 125 2PY -0.00015 -0.00001 -0.00014 -0.00017 0.00009 126 2PZ 0.00019 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0.00005 0.00005 -0.00876 0.00005 0.00000 147 4YY 0.00026 0.00027 -0.00875 0.00002 0.00000 148 4ZZ 0.00008 0.00008 -0.00878 0.00002 0.00000 149 4XY -0.00008 0.00008 0.00000 0.00000 -0.00003 150 4XZ -0.00006 -0.00006 -0.00006 -0.00025 -0.00001 151 4YZ 0.00012 -0.00012 0.00000 0.00000 0.00003 152 18 H 1S 0.00004 0.00010 0.00006 -0.00026 0.00004 153 2S 0.00011 0.00004 0.00033 0.00147 -0.00090 154 19 H 1S 0.00010 0.00004 0.00006 -0.00026 -0.00007 155 2S 0.00003 0.00011 0.00034 0.00139 0.00102 156 20 H 1S 0.00013 0.00013 -0.00018 -0.00004 0.00000 157 2S 0.00010 0.00010 0.00234 0.00027 0.00001 158 21 O 1S -0.00378 0.99270 -0.00008 -0.00005 0.00014 159 2S -0.00004 0.02573 -0.00001 0.00003 0.00038 160 2PX 0.00000 0.00032 0.00009 -0.00009 0.00007 161 2PY 0.00003 -0.00086 0.00001 -0.00003 -0.00003 162 2PZ 0.00002 -0.00004 -0.00007 0.00007 -0.00001 163 3S -0.00021 0.01323 0.00125 0.00036 -0.00363 164 3PX -0.00013 0.00035 -0.00054 0.00031 -0.00053 165 3PY -0.00011 -0.00040 0.00033 0.00067 0.00034 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-0.00497 117 4YY 0.00345 118 4ZZ 0.00278 119 4XY 0.01002 120 4XZ 0.01125 121 4YZ 0.01268 122 16 C 1S 1.99226 123 2S 0.70244 124 2PX 0.57785 125 2PY 0.74296 126 2PZ 0.66126 127 3S 0.51491 128 3PX 0.24228 129 3PY 0.18843 130 3PZ 0.26589 131 4XX -0.00514 132 4YY 0.00323 133 4ZZ 0.00300 134 4XY 0.01011 135 4XZ 0.01115 136 4YZ 0.01260 137 17 C 1S 1.99194 138 2S 0.70974 139 2PX 0.73985 140 2PY 0.53250 141 2PZ 0.71630 142 3S 0.45428 143 3PX 0.25729 144 3PY 0.09974 145 3PZ 0.22721 146 4XX 0.01421 147 4YY 0.00357 148 4ZZ 0.01343 149 4XY 0.01655 150 4XZ 0.00721 151 4YZ 0.02108 152 18 H 1S 0.53138 153 2S 0.30645 154 19 H 1S 0.53124 155 2S 0.30645 156 20 H 1S 0.54008 157 2S 0.30665 158 21 O 1S 1.99234 159 2S 0.89945 160 2PX 0.93294 161 2PY 0.96655 162 2PZ 1.01413 163 3S 1.00342 164 3PX 0.51768 165 3PY 0.55992 166 3PZ 0.57034 167 4XX 0.00175 168 4YY -0.00140 169 4ZZ -0.00500 170 4XY 0.00750 171 4XZ 0.00373 172 4YZ 0.00691 173 22 O 1S 1.99234 174 2S 0.89963 175 2PX 0.93303 176 2PY 0.96882 177 2PZ 1.01170 178 3S 1.00303 179 3PX 0.51755 180 3PY 0.56158 181 3PZ 0.56801 182 4XX 0.00174 183 4YY -0.00160 184 4ZZ -0.00480 185 4XY 0.00755 186 4XZ 0.00369 187 4YZ 0.00701 188 23 H 1S 0.54181 189 2S 0.32057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021093 0.490426 -0.046466 -0.020313 -0.035619 0.372912 2 C 0.490426 4.916282 0.564040 -0.046925 -0.029787 -0.024603 3 C -0.046466 0.564040 4.910788 0.493242 -0.024887 -0.029788 4 C -0.020313 -0.046925 0.493242 5.019064 0.373577 -0.035720 5 C -0.035619 -0.029787 -0.024887 0.373577 5.055105 0.338661 6 C 0.372912 -0.024603 -0.029788 -0.035720 0.338661 5.056491 7 H 0.006062 -0.051050 0.366966 -0.051130 0.005239 -0.000167 8 H -0.051135 0.367095 -0.050854 0.006048 -0.000161 0.005230 9 H 0.361923 -0.041076 0.007433 0.000179 0.005321 -0.048713 10 H 0.000165 0.007412 -0.041116 0.362012 -0.048795 0.005317 11 H 0.001649 0.000852 0.004131 -0.035444 0.354890 -0.028702 12 H 0.002230 0.001998 -0.005908 -0.038620 0.374046 -0.034460 13 H -0.035508 0.004177 0.000841 0.001708 -0.028808 0.354857 14 H -0.038390 -0.005979 0.002045 0.002146 -0.034246 0.373912 15 C 0.176217 -0.019567 -0.024090 -0.010172 -0.015702 -0.009081 16 C -0.010555 -0.024564 -0.017898 0.173476 -0.008188 -0.016038 17 C 0.000686 -0.000171 -0.000163 0.000711 -0.000922 -0.000906 18 H -0.026382 -0.003774 0.002451 0.001594 0.000269 0.000966 19 H 0.001588 0.002536 -0.003682 -0.025444 0.000890 0.000280 20 H -0.000114 0.000007 0.000006 -0.000110 0.000093 0.000096 21 O -0.016688 0.000694 0.000530 -0.000532 0.000556 -0.002349 22 O -0.000547 0.000542 0.000631 -0.016240 -0.002318 0.000597 23 H 0.001280 -0.000090 -0.000084 0.001247 -0.000159 -0.000205 7 8 9 10 11 12 1 C 0.006062 -0.051135 0.361923 0.000165 0.001649 0.002230 2 C -0.051050 0.367095 -0.041076 0.007412 0.000852 0.001998 3 C 0.366966 -0.050854 0.007433 -0.041116 0.004131 -0.005908 4 C -0.051130 0.006048 0.000179 0.362012 -0.035444 -0.038620 5 C 0.005239 -0.000161 0.005321 -0.048795 0.354890 0.374046 6 C -0.000167 0.005230 -0.048713 0.005317 -0.028702 -0.034460 7 H 0.619442 -0.007679 -0.000139 -0.007312 -0.000192 0.000005 8 H -0.007679 0.619224 -0.007308 -0.000140 0.000017 0.000000 9 H -0.000139 -0.007308 0.612869 -0.000009 -0.000157 -0.000116 10 H -0.007312 -0.000140 -0.000009 0.612694 -0.000610 -0.001118 11 H -0.000192 0.000017 -0.000157 -0.000610 0.609485 -0.042405 12 H 0.000005 0.000000 -0.000116 -0.001118 -0.042405 0.604339 13 H 0.000017 -0.000191 -0.000592 -0.000155 -0.012779 0.004504 14 H 0.000000 0.000005 -0.001158 -0.000118 0.004511 -0.011787 15 C -0.000077 0.001130 -0.013425 0.001307 0.001339 0.000304 16 C 0.001144 -0.000090 0.001388 -0.012865 -0.010076 0.002548 17 C 0.000000 0.000000 -0.000066 -0.000061 -0.000276 0.000009 18 H 0.000035 0.000150 -0.000276 -0.000048 -0.000055 0.000005 19 H 0.000128 0.000035 -0.000050 -0.000202 0.000505 -0.000070 20 H 0.000000 0.000000 0.000001 0.000001 0.000196 -0.000003 21 O 0.000001 -0.000018 0.000805 -0.000013 -0.000084 -0.000025 22 O -0.000017 0.000001 -0.000014 0.000767 0.010710 -0.000029 23 H 0.000000 0.000000 0.000009 0.000008 -0.001078 0.000136 13 14 15 16 17 18 1 C -0.035508 -0.038390 0.176217 -0.010555 0.000686 -0.026382 2 C 0.004177 -0.005979 -0.019567 -0.024564 -0.000171 -0.003774 3 C 0.000841 0.002045 -0.024090 -0.017898 -0.000163 0.002451 4 C 0.001708 0.002146 -0.010172 0.173476 0.000711 0.001594 5 C -0.028808 -0.034246 -0.015702 -0.008188 -0.000922 0.000269 6 C 0.354857 0.373912 -0.009081 -0.016038 -0.000906 0.000966 7 H 0.000017 0.000000 -0.000077 0.001144 0.000000 0.000035 8 H -0.000191 0.000005 0.001130 -0.000090 0.000000 0.000150 9 H -0.000592 -0.001158 -0.013425 0.001388 -0.000066 -0.000276 10 H -0.000155 -0.000118 0.001307 -0.012865 -0.000061 -0.000048 11 H -0.012779 0.004511 0.001339 -0.010076 -0.000276 -0.000055 12 H 0.004504 -0.011787 0.000304 0.002548 0.000009 0.000005 13 H 0.609118 -0.042146 -0.009946 0.001356 -0.000276 0.000509 14 H -0.042146 0.603750 0.002604 0.000303 0.000009 -0.000072 15 C -0.009946 0.002604 4.935022 0.427919 -0.058939 0.376712 16 C 0.001356 0.000303 0.427919 4.934204 -0.059173 -0.041943 17 C -0.000276 0.000009 -0.058939 -0.059173 4.674541 0.005569 18 H 0.000509 -0.000072 0.376712 -0.041943 0.005569 0.559259 19 H -0.000055 0.000004 -0.041948 0.376455 0.005571 -0.001433 20 H 0.000197 -0.000003 0.003782 0.003790 0.368650 0.000076 21 O 0.010752 -0.000027 0.234688 -0.038046 0.256185 -0.037799 22 O -0.000094 -0.000024 -0.038185 0.235952 0.255728 0.002482 23 H -0.001047 0.000135 0.004138 0.004113 0.358204 -0.000462 19 20 21 22 23 1 C 0.001588 -0.000114 -0.016688 -0.000547 0.001280 2 C 0.002536 0.000007 0.000694 0.000542 -0.000090 3 C -0.003682 0.000006 0.000530 0.000631 -0.000084 4 C -0.025444 -0.000110 -0.000532 -0.016240 0.001247 5 C 0.000890 0.000093 0.000556 -0.002318 -0.000159 6 C 0.000280 0.000096 -0.002349 0.000597 -0.000205 7 H 0.000128 0.000000 0.000001 -0.000017 0.000000 8 H 0.000035 0.000000 -0.000018 0.000001 0.000000 9 H -0.000050 0.000001 0.000805 -0.000014 0.000009 10 H -0.000202 0.000001 -0.000013 0.000767 0.000008 11 H 0.000505 0.000196 -0.000084 0.010710 -0.001078 12 H -0.000070 -0.000003 -0.000025 -0.000029 0.000136 13 H -0.000055 0.000197 0.010752 -0.000094 -0.001047 14 H 0.000004 -0.000003 -0.000027 -0.000024 0.000135 15 C -0.041948 0.003782 0.234688 -0.038185 0.004138 16 C 0.376455 0.003790 -0.038046 0.235952 0.004113 17 C 0.005571 0.368650 0.256185 0.255728 0.358204 18 H -0.001433 0.000076 -0.037799 0.002482 -0.000462 19 H 0.558165 0.000071 0.002495 -0.037697 -0.000457 20 H 0.000071 0.606746 -0.032947 -0.032909 -0.070897 21 O 0.002495 -0.032947 8.189989 -0.044885 -0.053012 22 O -0.037697 -0.032909 -0.044885 8.187752 -0.052912 23 H -0.000457 -0.070897 -0.053012 -0.052912 0.673512 Mulliken charges: 1 1 C -0.154515 2 C -0.108473 3 C -0.108168 4 C -0.154355 5 C -0.279058 6 C -0.278586 7 H 0.118724 8 H 0.118640 9 H 0.123171 10 H 0.122879 11 H 0.143573 12 H 0.144418 13 H 0.143560 14 H 0.144526 15 C 0.075971 16 C 0.076786 17 C 0.195091 18 H 0.162167 19 H 0.162316 20 H 0.153271 21 O -0.470269 22 O -0.469291 23 H 0.137620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031343 2 C 0.010167 3 C 0.010556 4 C -0.031476 5 C 0.008934 6 C 0.009501 15 C 0.238138 16 C 0.239102 17 C 0.485982 21 O -0.470269 22 O -0.469291 APT charges: 1 1 C -0.659770 2 C -0.449078 3 C -0.447095 4 C -0.659600 5 C -0.858122 6 C -0.857014 7 H 0.590933 8 H 0.590457 9 H 0.482323 10 H 0.483411 11 H 0.335159 12 H 0.549696 13 H 0.335548 14 H 0.549297 15 C -0.416029 16 C -0.416229 17 C -0.594173 18 H 0.523641 19 H 0.523676 20 H 0.669796 21 O -0.298132 22 O -0.295143 23 H 0.316450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.177447 2 C 0.141378 3 C 0.143837 4 C -0.176188 5 C 0.026733 6 C 0.027831 15 C 0.107612 16 C 0.107447 17 C 0.392072 21 O -0.298132 22 O -0.295143 Electronic spatial extent (au): = 1450.9572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0767 Y= -0.0008 Z= -0.1617 Tot= 0.1789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6868 YY= -66.5623 ZZ= -61.3319 XY= 0.0117 XZ= -2.4842 YZ= -0.0416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1598 YY= -2.0353 ZZ= 3.1951 XY= 0.0117 XZ= -2.4842 YZ= -0.0416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4551 YYY= 0.0779 ZZZ= -5.1795 XYY= 5.4196 XXY= -0.1185 XXZ= 2.6445 XZZ= -5.2391 YZZ= -0.0303 YYZ= -4.0597 XYZ= 0.0870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.4874 YYYY= -452.7398 ZZZZ= -405.4178 XXXY= 0.1407 XXXZ= -25.7733 YYYX= -0.0425 YYYZ= -0.0493 ZZZX= 3.2319 ZZZY= 0.1985 XXYY= -264.4770 XXZZ= -228.0698 YYZZ= -138.2052 XXYZ= -0.1561 YYXZ= -2.6700 ZZXY= -0.0079 N-N= 6.520479467258D+02 E-N=-2.468926158340D+03 KE= 4.957182117519D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175827 29.026220 2 O -19.175272 29.026224 3 O -10.290603 15.888242 4 O -10.244463 15.884020 5 O -10.244029 15.893301 6 O -10.191392 15.889553 7 O -10.191134 15.888883 8 O -10.181042 15.882852 9 O -10.180858 15.888921 10 O -10.171308 15.875950 11 O -10.170656 15.886085 12 O -1.106463 2.296885 13 O -1.012561 2.783787 14 O -0.830507 1.389346 15 O -0.763453 1.696991 16 O -0.734965 1.481019 17 O -0.726631 1.492827 18 O -0.640268 1.869763 19 O -0.614299 1.763515 20 O -0.600115 1.449133 21 O -0.587293 1.420051 22 O -0.530069 1.310241 23 O -0.511769 1.208940 24 O -0.494191 1.023778 25 O -0.472951 1.354841 26 O -0.445425 1.093250 27 O -0.444018 1.569751 28 O -0.436442 1.600255 29 O -0.402037 1.349799 30 O -0.394099 1.213460 31 O -0.391664 1.454574 32 O -0.386147 1.418589 33 O -0.376454 1.677740 34 O -0.353434 2.165186 35 O -0.346440 1.482849 36 O -0.328340 1.866919 37 O -0.317926 1.460870 38 O -0.316820 1.418518 39 O -0.283343 1.447233 40 O -0.204415 1.348720 41 O -0.190243 1.720024 42 V 0.001740 1.598829 43 V 0.004385 1.648464 44 V 0.083783 0.946631 45 V 0.112078 1.004740 46 V 0.119335 0.961263 47 V 0.121481 1.852491 48 V 0.124283 1.797508 49 V 0.136080 1.023189 50 V 0.144396 1.538797 51 V 0.149175 1.046125 52 V 0.165383 1.703998 53 V 0.171308 1.335467 54 V 0.177198 1.365495 55 V 0.192534 1.258299 56 V 0.202207 2.402964 57 V 0.203290 1.217059 58 V 0.230649 1.257374 59 V 0.234181 1.134638 60 V 0.237841 1.448910 61 V 0.248997 1.450278 62 V 0.295735 1.530140 63 V 0.308710 1.657495 64 V 0.316400 1.689925 65 V 0.355582 2.625330 66 V 0.425777 1.899808 67 V 0.456907 1.874098 68 V 0.479469 1.837396 69 V 0.495156 1.617626 70 V 0.509335 1.920766 71 V 0.520308 2.195849 72 V 0.542725 1.809738 73 V 0.543829 2.509250 74 V 0.550977 2.132234 75 V 0.569827 2.466121 76 V 0.579040 2.192834 77 V 0.607037 1.985681 78 V 0.609617 2.223966 79 V 0.616672 1.848266 80 V 0.629650 2.434798 81 V 0.665179 2.556406 82 V 0.675943 2.514825 83 V 0.708363 2.462381 84 V 0.724795 2.460171 85 V 0.734817 2.477160 86 V 0.760286 2.458661 87 V 0.776593 2.245546 88 V 0.800399 2.651965 89 V 0.802963 2.384537 90 V 0.812020 2.442474 91 V 0.826550 2.518152 92 V 0.835624 2.276820 93 V 0.854627 2.803965 94 V 0.863887 2.683329 95 V 0.877131 2.806389 96 V 0.882313 2.592395 97 V 0.883839 2.683452 98 V 0.886960 2.522386 99 V 0.895438 2.626625 100 V 0.918499 2.694244 101 V 0.937371 2.659019 102 V 0.938149 2.600421 103 V 0.952119 2.675483 104 V 0.998438 2.375200 105 V 1.021111 2.772398 106 V 1.028251 2.461284 107 V 1.031521 2.277533 108 V 1.095025 3.094923 109 V 1.096737 2.954067 110 V 1.114443 2.558065 111 V 1.145929 2.620292 112 V 1.162423 2.833253 113 V 1.185879 2.569430 114 V 1.217559 2.522157 115 V 1.239702 2.376696 116 V 1.268482 2.556657 117 V 1.355744 2.576811 118 V 1.373145 2.922422 119 V 1.406357 2.560256 120 V 1.434237 2.618696 121 V 1.456380 2.616536 122 V 1.474253 2.734881 123 V 1.478895 2.719588 124 V 1.491128 2.609214 125 V 1.526991 2.738635 126 V 1.587844 2.724906 127 V 1.631978 2.824400 128 V 1.697529 2.931654 129 V 1.718948 2.858561 130 V 1.726964 2.934187 131 V 1.753154 2.864060 132 V 1.766213 3.066435 133 V 1.788633 3.113641 134 V 1.854627 3.085450 135 V 1.862240 3.199622 136 V 1.868803 3.264700 137 V 1.931820 3.291103 138 V 1.943906 3.315253 139 V 1.960998 3.382018 140 V 1.976091 3.486851 141 V 1.983224 3.923964 142 V 1.994071 3.529357 143 V 1.995636 3.448213 144 V 2.013803 3.625778 145 V 2.056259 3.489576 146 V 2.079575 3.449000 147 V 2.138250 3.581919 148 V 2.146474 3.698277 149 V 2.163057 3.606189 150 V 2.221748 3.567078 151 V 2.262552 3.525191 152 V 2.273735 3.581817 153 V 2.277728 3.624653 154 V 2.280281 3.660740 155 V 2.301116 3.807619 156 V 2.323692 3.637678 157 V 2.390963 3.797781 158 V 2.395673 3.736193 159 V 2.424132 3.857066 160 V 2.428780 3.811723 161 V 2.454212 3.806759 162 V 2.484089 3.938042 163 V 2.505222 3.902012 164 V 2.541756 4.040386 165 V 2.584647 4.329766 166 V 2.596908 4.326808 167 V 2.646533 4.247936 168 V 2.668453 4.276606 169 V 2.683205 4.327595 170 V 2.684218 4.200069 171 V 2.739754 4.296190 172 V 2.768881 4.288482 173 V 2.784409 4.589987 174 V 2.834446 4.395721 175 V 2.888854 4.676845 176 V 2.930627 4.731964 177 V 3.080914 4.864815 178 V 3.093608 4.837419 179 V 3.993336 10.841622 180 V 4.109909 10.760020 181 V 4.126557 10.132726 182 V 4.259718 10.274334 183 V 4.272172 10.383708 184 V 4.361408 10.478917 185 V 4.374757 10.272511 186 V 4.457517 10.378560 187 V 4.507284 10.417039 188 V 4.658120 10.744198 189 V 4.894085 11.632121 Total kinetic energy from orbitals= 4.957182117519D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 213.497 0.352 172.703 -0.065 0.027 127.362 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 -0.016413193 -0.005627453 -0.008920388 2 6 -0.000003358 0.000024159 0.000012810 3 6 -0.000006177 -0.000021811 0.000017527 4 6 -0.016413114 0.005668138 -0.008842659 5 6 -0.000007596 0.000006076 -0.000000660 6 6 0.000000624 -0.000008947 0.000003678 7 1 -0.000000467 0.000004301 -0.000002837 8 1 -0.000001399 -0.000005949 -0.000004200 9 1 -0.000002550 0.000000753 0.000006051 10 1 0.000002077 -0.000000460 0.000005646 11 1 -0.000008165 0.000003949 -0.000006346 12 1 -0.000002461 -0.000003079 0.000003149 13 1 -0.000000320 0.000002569 -0.000001242 14 1 0.000000328 0.000002325 -0.000001162 15 6 0.016420170 0.005635666 0.008914633 16 6 0.016441514 -0.005686986 0.008830776 17 6 -0.000013777 -0.000001352 0.000010103 18 1 0.000001701 0.000000734 -0.000006403 19 1 -0.000005317 -0.000001118 -0.000002833 20 1 0.000001409 0.000003363 -0.000004282 21 8 -0.000007553 0.000006533 -0.000001303 22 8 0.000010285 -0.000001463 -0.000006284 23 1 0.000007339 0.000000051 -0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.016441514 RMS 0.004696359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017722179 RMS 0.001959238 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 --- -0.04312 -0.00031 0.00141 0.00175 0.00207 Eigenvalues --- 0.00473 0.01349 0.01443 0.01547 0.01594 Eigenvalues --- 0.01915 0.02008 0.02120 0.02412 0.02439 Eigenvalues --- 0.02664 0.03026 0.03175 0.03289 0.03731 Eigenvalues --- 0.04050 0.04292 0.04698 0.04708 0.05011 Eigenvalues --- 0.05056 0.05287 0.05745 0.06063 0.06375 Eigenvalues --- 0.06952 0.07572 0.08830 0.09209 0.11343 Eigenvalues --- 0.11777 0.12397 0.12892 0.15577 0.16072 Eigenvalues --- 0.18189 0.18765 0.22766 0.23852 0.26333 Eigenvalues --- 0.27476 0.29482 0.29564 0.30198 0.32303 Eigenvalues --- 0.32543 0.32926 0.34367 0.34801 0.35234 Eigenvalues --- 0.35349 0.35432 0.36375 0.36583 0.36947 Eigenvalues --- 0.37247 0.37801 0.44515 Eigenvectors required to have negative eigenvalues: R4 R11 R19 D77 D79 1 -0.59042 -0.58621 0.13899 0.13440 -0.13388 D83 D86 D2 D32 D1 1 -0.12173 0.12074 0.10775 -0.10750 0.09971 RFO step: Lambda0=9.924594277D-03 Lambda=-3.41342122D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.02626795 RMS(Int)= 0.00314411 Iteration 2 RMS(Cart)= 0.00418534 RMS(Int)= 0.00059949 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00059947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67683 -0.00055 0.00000 -0.03212 -0.03191 2.64492 R2 2.87171 -0.00014 0.00000 -0.00904 -0.00833 2.86338 R3 2.05821 0.00000 0.00000 -0.00113 -0.00113 2.05708 R4 4.13850 -0.01772 0.00000 0.24401 0.24294 4.38144 R5 2.61373 -0.00115 0.00000 0.01724 0.01781 2.63154 R6 2.05626 0.00000 0.00000 0.00072 0.00072 2.05698 R7 2.67505 -0.00056 0.00000 -0.01644 -0.01611 2.65894 R8 2.05639 0.00000 0.00000 -0.00047 -0.00047 2.05592 R9 2.87062 -0.00015 0.00000 0.00105 0.00045 2.87108 R10 2.05801 0.00000 0.00000 0.00063 0.00063 2.05864 R11 4.17574 -0.01771 0.00000 -0.07721 -0.07681 4.09893 R12 2.94405 0.00007 0.00000 0.00028 0.00006 2.94411 R13 2.07093 -0.00077 0.00000 -0.00087 -0.00092 2.07001 R14 2.07613 0.00000 0.00000 -0.00076 -0.00076 2.07537 R15 2.07082 -0.00077 0.00000 0.00012 0.00039 2.07121 R16 2.07586 0.00000 0.00000 0.00157 0.00157 2.07743 R17 4.35409 -0.00150 0.00000 -0.02407 -0.02426 4.32983 R18 4.34704 -0.00150 0.00000 0.02428 0.02504 4.37208 R19 2.70338 0.00195 0.00000 -0.03298 -0.03322 2.67016 R20 2.04413 0.00001 0.00000 -0.00563 -0.00563 2.03849 R21 2.63590 0.00089 0.00000 -0.01296 -0.01316 2.62275 R22 2.04363 0.00000 0.00000 -0.00136 -0.00136 2.04227 R23 2.63326 0.00088 0.00000 0.00999 0.01003 2.64329 R24 2.07173 0.00000 0.00000 0.00054 0.00054 2.07227 R25 2.68480 0.00019 0.00000 0.00651 0.00573 2.69053 R26 2.68573 0.00019 0.00000 -0.00148 -0.00132 2.68440 R27 2.07703 -0.00141 0.00000 -0.00064 -0.00052 2.07651 A1 2.06111 0.00035 0.00000 0.02995 0.02714 2.08825 A2 2.06450 -0.00022 0.00000 0.01495 0.01350 2.07800 A3 1.75702 -0.00106 0.00000 -0.04237 -0.04161 1.71540 A4 2.00682 -0.00026 0.00000 0.01331 0.01163 2.01845 A5 1.70461 0.00090 0.00000 -0.05593 -0.05538 1.64923 A6 1.76697 0.00045 0.00000 -0.00369 -0.00352 1.76345 A7 2.05563 -0.00018 0.00000 0.01132 0.01138 2.06700 A8 2.10232 0.00010 0.00000 -0.00425 -0.00436 2.09796 A9 2.10623 0.00003 0.00000 -0.00857 -0.00855 2.09768 A10 2.05715 -0.00018 0.00000 -0.00184 -0.00178 2.05537 A11 2.10586 0.00003 0.00000 -0.00545 -0.00572 2.10014 A12 2.10172 0.00010 0.00000 0.00129 0.00108 2.10280 A13 2.06405 0.00036 0.00000 0.00312 0.00235 2.06640 A14 2.06612 -0.00023 0.00000 0.00107 0.00142 2.06754 A15 1.75027 -0.00106 0.00000 0.01541 0.01581 1.76608 A16 2.00882 -0.00026 0.00000 -0.00393 -0.00373 2.00509 A17 1.69755 0.00089 0.00000 0.00748 0.00754 1.70509 A18 1.76920 0.00045 0.00000 -0.02375 -0.02397 1.74523 A19 1.95777 -0.00046 0.00000 0.00464 0.00421 1.96197 A20 1.90880 -0.00030 0.00000 0.00321 0.00340 1.91220 A21 1.88782 0.00027 0.00000 -0.00795 -0.00786 1.87995 A22 1.94837 0.00039 0.00000 0.00038 0.00050 1.94888 A23 1.90915 0.00038 0.00000 -0.00063 -0.00051 1.90864 A24 1.84775 -0.00025 0.00000 -0.00026 -0.00036 1.84740 A25 1.95796 -0.00047 0.00000 0.00290 0.00319 1.96114 A26 1.90893 -0.00029 0.00000 0.00165 0.00211 1.91104 A27 1.88687 0.00027 0.00000 0.00064 0.00047 1.88734 A28 1.94824 0.00040 0.00000 0.00102 0.00018 1.94842 A29 1.90935 0.00038 0.00000 -0.00227 -0.00227 1.90709 A30 1.84829 -0.00026 0.00000 -0.00439 -0.00414 1.84415 A31 2.10742 -0.00071 0.00000 0.01229 0.01214 2.11956 A32 2.10823 -0.00071 0.00000 0.01128 0.01024 2.11847 A33 1.86833 0.00072 0.00000 -0.03069 -0.03101 1.83732 A34 1.66545 -0.00093 0.00000 -0.06854 -0.06642 1.59904 A35 1.90993 0.00109 0.00000 -0.00723 -0.00735 1.90258 A36 2.14872 0.00022 0.00000 0.04544 0.04224 2.19095 A37 1.88156 -0.00061 0.00000 0.01743 0.01704 1.89860 A38 1.96609 -0.00019 0.00000 0.02200 0.01899 1.98508 A39 1.86098 0.00073 0.00000 0.03130 0.03111 1.89210 A40 1.66008 -0.00094 0.00000 -0.02425 -0.02460 1.63547 A41 1.91132 0.00110 0.00000 -0.01836 -0.01845 1.89286 A42 2.15289 0.00022 0.00000 0.00977 0.00983 2.16272 A43 1.88386 -0.00060 0.00000 -0.00201 -0.00172 1.88214 A44 1.96875 -0.00019 0.00000 -0.00014 -0.00028 1.96847 A45 1.91346 0.00024 0.00000 -0.00045 -0.00035 1.91312 A46 1.91290 0.00025 0.00000 0.00398 0.00388 1.91678 A47 1.92179 -0.00012 0.00000 0.00017 0.00033 1.92212 A48 1.86954 -0.00053 0.00000 0.00045 0.00041 1.86995 A49 1.92318 0.00009 0.00000 -0.00600 -0.00654 1.91663 A50 1.92228 0.00008 0.00000 0.00189 0.00227 1.92455 A51 1.87217 0.00093 0.00000 -0.00531 -0.00510 1.86707 A52 1.87180 0.00093 0.00000 -0.00255 -0.00310 1.86870 A53 1.07924 0.00069 0.00000 0.00065 0.00042 1.07966 A54 1.90671 -0.00202 0.00000 -0.01939 -0.01950 1.88722 A55 1.90523 -0.00202 0.00000 -0.01014 -0.01007 1.89516 D1 0.70026 0.00062 0.00000 -0.06751 -0.06820 0.63206 D2 -2.64818 0.00036 0.00000 -0.07651 -0.07728 -2.72546 D3 -3.03136 0.00030 0.00000 0.03961 0.03987 -2.99149 D4 -0.09662 0.00004 0.00000 0.03061 0.03079 -0.06583 D5 -1.12783 0.00008 0.00000 0.01406 0.01420 -1.11363 D6 1.80692 -0.00018 0.00000 0.00506 0.00512 1.81204 D7 -0.66453 -0.00051 0.00000 0.08003 0.08066 -0.58387 D8 -2.83609 -0.00047 0.00000 0.07545 0.07660 -2.75949 D9 1.44228 -0.00015 0.00000 0.07943 0.08014 1.52241 D10 3.04811 -0.00020 0.00000 -0.02393 -0.02424 3.02387 D11 0.87655 -0.00016 0.00000 -0.02851 -0.02831 0.84825 D12 -1.12826 0.00016 0.00000 -0.02453 -0.02477 -1.15303 D13 1.19383 -0.00111 0.00000 0.00593 0.00575 1.19958 D14 -0.97772 -0.00107 0.00000 0.00135 0.00169 -0.97604 D15 -2.98254 -0.00075 0.00000 0.00533 0.00523 -2.97731 D16 0.98713 0.00041 0.00000 -0.00756 -0.00656 0.98058 D17 -1.23101 0.00035 0.00000 -0.01565 -0.01576 -1.24677 D18 3.02170 0.00066 0.00000 -0.00755 -0.00685 3.01485 D19 -1.11754 0.00006 0.00000 -0.01104 -0.01121 -1.12875 D20 2.94750 -0.00001 0.00000 -0.01913 -0.02042 2.92709 D21 0.91703 0.00031 0.00000 -0.01103 -0.01151 0.90552 D22 3.11547 -0.00005 0.00000 -0.00765 -0.00724 3.10823 D23 0.89732 -0.00011 0.00000 -0.01574 -0.01644 0.88088 D24 -1.13315 0.00020 0.00000 -0.00763 -0.00753 -1.14068 D25 -0.00318 0.00000 0.00000 0.02605 0.02548 0.02230 D26 2.93405 -0.00025 0.00000 -0.00661 -0.00676 2.92729 D27 -2.93744 0.00025 0.00000 0.03452 0.03404 -2.90340 D28 -0.00022 0.00000 0.00000 0.00186 0.00180 0.00159 D29 -0.69332 -0.00062 0.00000 0.00800 0.00800 -0.68532 D30 3.02590 -0.00030 0.00000 0.00880 0.00914 3.03503 D31 1.12335 -0.00009 0.00000 0.02707 0.02732 1.15066 D32 2.65213 -0.00036 0.00000 0.04140 0.04112 2.69325 D33 0.08817 -0.00004 0.00000 0.04220 0.04226 0.13043 D34 -1.81438 0.00017 0.00000 0.06047 0.06044 -1.75394 D35 0.65496 0.00050 0.00000 0.00845 0.00870 0.66365 D36 2.82645 0.00046 0.00000 0.01457 0.01487 2.84132 D37 -1.45211 0.00014 0.00000 0.01166 0.01198 -1.44013 D38 -3.04582 0.00020 0.00000 0.00920 0.00917 -3.03665 D39 -0.87432 0.00015 0.00000 0.01531 0.01534 -0.85898 D40 1.13030 -0.00016 0.00000 0.01241 0.01245 1.14275 D41 -1.19217 0.00111 0.00000 -0.01492 -0.01510 -1.20726 D42 0.97933 0.00107 0.00000 -0.00880 -0.00893 0.97040 D43 2.98395 0.00075 0.00000 -0.01171 -0.01181 2.97214 D44 -0.98529 -0.00042 0.00000 -0.00945 -0.00901 -0.99430 D45 1.23250 -0.00035 0.00000 0.00112 0.00112 1.23362 D46 -3.01927 -0.00067 0.00000 -0.01477 -0.01419 -3.03346 D47 1.11865 -0.00006 0.00000 -0.00011 -0.00008 1.11857 D48 -2.94674 0.00001 0.00000 0.01046 0.01005 -2.93670 D49 -0.91533 -0.00031 0.00000 -0.00543 -0.00526 -0.92059 D50 -3.11376 0.00004 0.00000 -0.00794 -0.00775 -3.12151 D51 -0.89597 0.00011 0.00000 0.00263 0.00238 -0.89359 D52 1.13544 -0.00020 0.00000 -0.01326 -0.01292 1.12252 D53 0.00535 0.00000 0.00000 -0.05037 -0.05034 -0.04500 D54 2.15493 -0.00044 0.00000 -0.04530 -0.04506 2.10988 D55 -2.08842 -0.00029 0.00000 -0.05151 -0.05145 -2.13987 D56 -2.14403 0.00045 0.00000 -0.05829 -0.05832 -2.20235 D57 0.00556 0.00000 0.00000 -0.05322 -0.05304 -0.04748 D58 2.04539 0.00016 0.00000 -0.05942 -0.05943 1.98596 D59 2.10004 0.00029 0.00000 -0.05781 -0.05787 2.04217 D60 -2.03356 -0.00015 0.00000 -0.05274 -0.05259 -2.08614 D61 0.00627 0.00000 0.00000 -0.05894 -0.05897 -0.05270 D62 -1.68572 0.00036 0.00000 0.01215 0.01241 -1.67331 D63 0.49125 -0.00018 0.00000 0.02071 0.02068 0.51193 D64 2.56724 0.00033 0.00000 0.02000 0.02012 2.58736 D65 1.67602 -0.00037 0.00000 0.07559 0.07575 1.75177 D66 -0.50120 0.00018 0.00000 0.06994 0.06997 -0.43123 D67 -2.57769 -0.00033 0.00000 0.07480 0.07512 -2.50257 D68 -0.53985 0.00017 0.00000 0.00766 0.00771 -0.53214 D69 1.23990 -0.00106 0.00000 0.00523 0.00542 1.24531 D70 0.54424 -0.00017 0.00000 -0.04711 -0.04739 0.49685 D71 -1.23793 0.00105 0.00000 -0.02958 -0.02968 -1.26761 D72 -0.00042 0.00000 0.00000 0.00403 0.00366 0.00324 D73 -1.88424 0.00053 0.00000 0.00593 0.00584 -1.87841 D74 2.05178 0.00135 0.00000 -0.00209 -0.00250 2.04928 D75 1.89401 -0.00054 0.00000 -0.08548 -0.08693 1.80708 D76 0.01019 0.00000 0.00000 -0.08358 -0.08475 -0.07456 D77 -2.33698 0.00082 0.00000 -0.09160 -0.09308 -2.43006 D78 -2.05366 -0.00135 0.00000 0.01958 0.01990 -2.03375 D79 2.34570 -0.00081 0.00000 0.02147 0.02208 2.36779 D80 -0.00146 0.00000 0.00000 0.01346 0.01375 0.01229 D81 -1.85300 -0.00127 0.00000 0.00485 0.00543 -1.84757 D82 0.17317 -0.00017 0.00000 -0.02578 -0.02596 0.14721 D83 2.60072 -0.00065 0.00000 0.07930 0.07891 2.67963 D84 1.84872 0.00128 0.00000 0.02986 0.02960 1.87831 D85 -0.17075 0.00016 0.00000 0.00358 0.00352 -0.16723 D86 -2.60938 0.00065 0.00000 -0.00859 -0.00896 -2.61834 D87 -2.35257 0.00021 0.00000 0.02439 0.02431 -2.32826 D88 -0.27821 0.00032 0.00000 0.02916 0.02900 -0.24921 D89 1.81281 0.00015 0.00000 0.02832 0.02830 1.84111 D90 2.35196 -0.00021 0.00000 -0.01841 -0.01832 2.33364 D91 0.27724 -0.00032 0.00000 -0.02032 -0.02028 0.25697 D92 -1.81435 -0.00016 0.00000 -0.01442 -0.01392 -1.82827 D93 2.56771 0.00008 0.00000 -0.00831 -0.00817 2.55955 D94 -2.56487 -0.00009 0.00000 -0.01427 -0.01424 -2.57911 D95 -1.60263 0.00036 0.00000 -0.01265 -0.01261 -1.61524 D96 -0.45203 0.00019 0.00000 -0.01861 -0.01868 -0.47071 D97 0.45616 -0.00019 0.00000 -0.01460 -0.01471 0.44145 D98 1.60676 -0.00036 0.00000 -0.02056 -0.02078 1.58598 Item Value Threshold Converged? Maximum Force 0.017722 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.145284 0.001800 NO RMS Displacement 0.027585 0.001200 NO Predicted change in Energy= 2.592132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195639 1.377347 0.091265 2 6 0 2.108432 0.706564 -0.730825 3 6 0 2.082071 -0.685562 -0.752943 4 6 0 1.115490 -1.335445 0.036459 5 6 0 0.810254 -0.772336 1.414152 6 6 0 0.821567 0.785439 1.435013 7 1 0 2.629932 -1.233348 -1.516757 8 1 0 2.676942 1.255209 -1.479576 9 1 0 1.109460 2.459642 0.012699 10 1 0 1.017451 -2.417065 -0.048670 11 1 0 -0.143844 -1.174595 1.771631 12 1 0 1.573797 -1.151210 2.106672 13 1 0 -0.143541 1.192296 1.758008 14 1 0 1.553700 1.132982 2.177789 15 6 0 -0.758460 0.699228 -0.956284 16 6 0 -0.716460 -0.713083 -0.944073 17 6 0 -2.371822 -0.031531 0.447381 18 1 0 -0.553789 1.325143 -1.810677 19 1 0 -0.535611 -1.318575 -1.820793 20 1 0 -3.462382 -0.051658 0.334238 21 8 0 -1.845084 1.120501 -0.202601 22 8 0 -1.800725 -1.167481 -0.186147 23 1 0 -2.102401 -0.014102 1.512537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399633 0.000000 3 C 2.398759 1.392551 0.000000 4 C 2.714529 2.396761 1.407048 0.000000 5 C 2.553368 2.910899 2.514230 1.519308 0.000000 6 C 1.515236 2.520534 2.922305 2.557439 1.557956 7 H 3.385064 2.157061 1.087948 2.171737 3.480515 8 H 2.162573 1.088505 2.156028 3.383487 3.996139 9 H 1.088560 2.150362 3.380013 3.795167 3.535431 10 H 3.801170 3.378259 2.151167 1.089385 2.210862 11 H 3.336203 3.856656 3.401078 2.150027 1.095403 12 H 3.255529 3.433445 2.941525 2.128326 1.098239 13 H 2.146084 3.391402 3.845072 3.307319 2.210823 14 H 2.131080 2.991587 3.489336 3.297037 2.183137 15 C 2.318557 2.875753 3.166640 2.938897 3.200832 16 C 3.016280 3.168736 2.805186 2.169060 2.809910 17 C 3.852082 4.691016 4.658938 3.745716 3.407205 18 H 2.584687 2.938731 3.479870 3.643780 4.081611 19 H 3.731111 3.504309 2.897114 2.485116 3.546068 20 H 4.878345 5.722170 5.685487 4.763789 4.465535 21 O 3.065668 4.010069 4.357440 3.854065 3.639717 22 O 3.940977 4.369236 3.953430 2.929518 3.087767 23 H 3.851390 4.825261 4.805524 3.778832 3.011338 6 7 8 9 10 6 C 0.000000 7 H 4.007322 0.000000 8 H 3.486822 2.489279 0.000000 9 H 2.215584 4.276593 2.476801 0.000000 10 H 3.534928 2.481242 4.276330 4.877961 0.000000 11 H 2.210671 4.302415 4.942786 4.227564 2.491150 12 H 2.183480 3.775103 4.457461 4.199831 2.560744 13 H 1.096035 4.929501 4.294303 2.494450 4.199936 14 H 1.099327 4.517462 3.827915 2.577788 4.224631 15 C 2.867441 3.940835 3.519224 2.743559 3.699851 16 C 3.204863 3.434674 3.959307 3.783594 2.590705 17 C 3.441016 5.506337 5.555077 4.302815 4.174207 18 H 3.566144 4.094917 3.248406 2.716282 4.424656 19 H 4.107198 3.181252 4.130531 4.510308 2.599827 20 H 4.501628 6.476022 6.533691 5.226065 5.080420 21 O 3.147233 5.224306 4.700801 3.250997 4.553259 22 O 3.649448 4.626617 5.252798 4.654540 3.085851 23 H 3.032304 5.749622 5.779793 4.322612 4.236162 11 12 13 14 15 11 H 0.000000 12 H 1.750169 0.000000 13 H 2.366930 2.926232 0.000000 14 H 2.893360 2.285386 1.749389 0.000000 15 C 3.366078 4.271445 2.826415 3.918755 0.000000 16 C 2.813527 3.839829 3.355584 4.278739 1.412988 17 C 2.832687 4.424346 2.860197 4.445236 2.259916 18 H 4.387445 5.099467 3.594643 4.515119 1.078725 19 H 3.616589 4.461232 4.389305 5.134589 2.206482 20 H 3.786790 5.451021 3.819586 5.473859 3.088765 21 O 3.472647 4.709794 2.596996 4.149475 1.387898 22 O 2.564800 4.079790 3.477720 4.704518 2.272449 23 H 2.291248 3.893641 2.313608 3.889143 2.900016 16 17 18 19 20 16 C 0.000000 17 C 2.267351 0.000000 18 H 2.220772 3.200724 0.000000 19 H 1.080724 3.189478 2.643800 0.000000 20 H 3.100266 1.096598 3.867319 3.849055 0.000000 21 O 2.277192 1.423766 2.072494 3.206612 2.068286 22 O 1.398770 1.420525 3.226007 2.072537 2.068082 23 H 2.905914 1.098839 3.903271 3.907373 1.799819 21 22 23 21 O 0.000000 22 O 2.288471 0.000000 23 H 2.072495 2.075288 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 1.221912 1.357389 0.018847 2 6 0 2.121870 0.624611 -0.763514 3 6 0 2.066490 -0.765845 -0.710956 4 6 0 1.085241 -1.352182 0.109498 5 6 0 0.789537 -0.709664 1.454127 6 6 0 0.833332 0.846411 1.391381 7 1 0 2.604066 -1.365124 -1.442740 8 1 0 2.702953 1.120324 -1.539049 9 1 0 1.158477 2.435456 -0.117935 10 1 0 0.964786 -2.434544 0.082273 11 1 0 -0.173344 -1.072250 1.830026 12 1 0 1.543852 -1.066556 2.168106 13 1 0 -0.123609 1.289975 1.689388 14 1 0 1.571324 1.218081 2.116467 15 6 0 -0.744172 0.664681 -0.996228 16 6 0 -0.731685 -0.745501 -0.908116 17 6 0 -2.374769 0.044025 0.440143 18 1 0 -0.525059 1.239413 -1.882411 19 1 0 -0.562057 -1.400838 -1.750567 20 1 0 -3.465322 0.040490 0.325210 21 8 0 -1.823016 1.148296 -0.269267 22 8 0 -1.826458 -1.135925 -0.129913 23 1 0 -2.106814 0.113051 1.503573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102965 1.0204086 0.9585593 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 651.6744495735 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.027812 0.000750 0.008657 Ang= 3.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490163619 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0095 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 -0.011192773 -0.002994698 -0.005145757 2 6 0.000590249 -0.000580489 -0.000870846 3 6 0.000520043 0.000060726 -0.000026102 4 6 -0.009904435 0.003219211 -0.005092332 5 6 0.000411301 -0.000010465 0.000248276 6 6 0.000038620 -0.000044704 0.000458744 7 1 0.000074631 -0.000027256 0.000042139 8 1 0.000095661 -0.000006067 0.000072836 9 1 0.000270280 0.000134655 0.000156629 10 1 0.000070431 0.000006083 0.000014341 11 1 -0.000105334 -0.000012057 -0.000103247 12 1 0.000053015 0.000057364 0.000037371 13 1 -0.000001717 0.000121242 -0.000148730 14 1 -0.000090452 -0.000045961 0.000027973 15 6 0.010120688 0.004387337 0.005030231 16 6 0.009641400 -0.004727994 0.005212843 17 6 -0.000001920 -0.000025339 -0.000006013 18 1 0.000210364 0.000132398 -0.000168337 19 1 -0.000362411 0.000119010 -0.000178209 20 1 0.000014577 -0.000018397 -0.000059062 21 8 -0.000389932 0.000268870 0.000394630 22 8 0.000014025 0.000118141 -0.000053652 23 1 -0.000076310 -0.000131611 0.000156272 ------------------------------------------------------------------- Cartesian Forces: Max 0.011192773 RMS 0.002918417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010750845 RMS 0.001159287 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 --- -0.04262 0.00034 0.00141 0.00178 0.00215 Eigenvalues --- 0.00471 0.01348 0.01443 0.01552 0.01594 Eigenvalues --- 0.01913 0.02011 0.02121 0.02417 0.02438 Eigenvalues --- 0.02669 0.03016 0.03175 0.03286 0.03730 Eigenvalues --- 0.04037 0.04288 0.04693 0.04704 0.05000 Eigenvalues --- 0.05053 0.05274 0.05744 0.06061 0.06375 Eigenvalues --- 0.06949 0.07567 0.08828 0.09200 0.11338 Eigenvalues --- 0.11772 0.12387 0.12887 0.15577 0.16063 Eigenvalues --- 0.18183 0.18762 0.22766 0.23843 0.26331 Eigenvalues --- 0.27472 0.29479 0.29566 0.30196 0.32309 Eigenvalues --- 0.32543 0.32927 0.34370 0.34801 0.35234 Eigenvalues --- 0.35350 0.35432 0.36378 0.36586 0.36948 Eigenvalues --- 0.37247 0.37809 0.44518 Eigenvectors required to have negative eigenvalues: R11 R4 D77 D79 R19 1 -0.59704 -0.57837 0.13827 -0.13672 0.13596 D86 D83 D2 D32 D1 1 0.12330 -0.12224 0.10757 -0.10718 0.10098 RFO step: Lambda0=4.122930980D-03 Lambda=-1.30346941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02323507 RMS(Int)= 0.00174895 Iteration 2 RMS(Cart)= 0.00225624 RMS(Int)= 0.00052447 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00052447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64492 0.00085 0.00000 -0.02371 -0.02351 2.62142 R2 2.86338 0.00015 0.00000 -0.00083 -0.00124 2.86214 R3 2.05708 0.00010 0.00000 0.00063 0.00063 2.05771 R4 4.38144 -0.01075 0.00000 0.01749 0.01761 4.39905 R5 2.63154 -0.00068 0.00000 0.02245 0.02284 2.65438 R6 2.05698 0.00000 0.00000 -0.00024 -0.00024 2.05674 R7 2.65894 0.00012 0.00000 -0.03520 -0.03503 2.62391 R8 2.05592 0.00002 0.00000 0.00056 0.00056 2.05649 R9 2.87108 0.00015 0.00000 -0.00725 -0.00657 2.86450 R10 2.05864 -0.00001 0.00000 -0.00079 -0.00079 2.05785 R11 4.09893 -0.01003 0.00000 0.22199 0.22115 4.32008 R12 2.94411 0.00006 0.00000 0.00001 -0.00020 2.94391 R13 2.07001 -0.00035 0.00000 0.00018 0.00037 2.07038 R14 2.07537 0.00004 0.00000 0.00120 0.00120 2.07657 R15 2.07121 -0.00045 0.00000 -0.00069 -0.00063 2.07057 R16 2.07743 -0.00006 0.00000 -0.00050 -0.00050 2.07692 R17 4.32983 -0.00084 0.00000 0.04293 0.04367 4.37350 R18 4.37208 -0.00080 0.00000 -0.00613 -0.00610 4.36599 R19 2.67016 0.00213 0.00000 -0.03965 -0.03972 2.63044 R20 2.03849 0.00025 0.00000 -0.00252 -0.00252 2.03597 R21 2.62275 0.00103 0.00000 0.00594 0.00587 2.62862 R22 2.04227 0.00002 0.00000 -0.00532 -0.00532 2.03695 R23 2.64329 0.00038 0.00000 -0.00943 -0.00952 2.63377 R24 2.07227 -0.00001 0.00000 0.00117 0.00117 2.07344 R25 2.69053 0.00032 0.00000 0.00093 0.00078 2.69131 R26 2.68440 0.00027 0.00000 0.00527 0.00446 2.68887 R27 2.07651 -0.00071 0.00000 0.00013 0.00020 2.07670 A1 2.08825 0.00011 0.00000 0.01388 0.01322 2.10147 A2 2.07800 -0.00010 0.00000 0.00300 0.00313 2.08113 A3 1.71540 -0.00055 0.00000 0.00471 0.00515 1.72055 A4 2.01845 -0.00014 0.00000 -0.00176 -0.00197 2.01648 A5 1.64923 0.00059 0.00000 -0.01797 -0.01788 1.63136 A6 1.76345 0.00028 0.00000 -0.01947 -0.01972 1.74372 A7 2.06700 -0.00017 0.00000 0.00222 0.00202 2.06902 A8 2.09796 0.00011 0.00000 -0.00068 -0.00072 2.09724 A9 2.09768 0.00005 0.00000 -0.00712 -0.00722 2.09046 A10 2.05537 -0.00013 0.00000 0.00898 0.00881 2.06418 A11 2.10014 0.00003 0.00000 -0.00941 -0.00934 2.09080 A12 2.10280 0.00008 0.00000 -0.00326 -0.00331 2.09949 A13 2.06640 0.00020 0.00000 0.02824 0.02607 2.09247 A14 2.06754 -0.00019 0.00000 0.01331 0.01215 2.07969 A15 1.76608 -0.00050 0.00000 -0.03165 -0.03100 1.73508 A16 2.00509 -0.00015 0.00000 0.00980 0.00829 2.01338 A17 1.70509 0.00049 0.00000 -0.05191 -0.05138 1.65371 A18 1.74523 0.00028 0.00000 -0.00862 -0.00858 1.73665 A19 1.96197 -0.00014 0.00000 0.00477 0.00502 1.96700 A20 1.91220 -0.00023 0.00000 0.00177 0.00225 1.91444 A21 1.87995 0.00013 0.00000 -0.00249 -0.00269 1.87727 A22 1.94888 0.00014 0.00000 0.00009 -0.00072 1.94816 A23 1.90864 0.00020 0.00000 -0.00209 -0.00208 1.90656 A24 1.84740 -0.00009 0.00000 -0.00263 -0.00238 1.84502 A25 1.96114 -0.00028 0.00000 0.00464 0.00415 1.96529 A26 1.91104 -0.00025 0.00000 -0.00065 -0.00007 1.91097 A27 1.88734 0.00023 0.00000 -0.00411 -0.00414 1.88320 A28 1.94842 0.00030 0.00000 0.00110 0.00097 1.94939 A29 1.90709 0.00015 0.00000 -0.00059 -0.00035 1.90673 A30 1.84415 -0.00014 0.00000 -0.00093 -0.00108 1.84307 A31 2.11956 -0.00036 0.00000 0.01868 0.01775 2.13731 A32 2.11847 -0.00043 0.00000 0.02819 0.02804 2.14651 A33 1.83732 0.00052 0.00000 0.01972 0.01964 1.85696 A34 1.59904 -0.00060 0.00000 -0.04512 -0.04520 1.55384 A35 1.90258 0.00063 0.00000 -0.02512 -0.02526 1.87733 A36 2.19095 0.00017 0.00000 0.02363 0.02350 2.21445 A37 1.89860 -0.00050 0.00000 0.00348 0.00359 1.90219 A38 1.98508 0.00002 0.00000 0.00653 0.00537 1.99045 A39 1.89210 0.00021 0.00000 -0.02102 -0.02127 1.87082 A40 1.63547 -0.00032 0.00000 -0.06488 -0.06309 1.57238 A41 1.89286 0.00077 0.00000 -0.01608 -0.01618 1.87668 A42 2.16272 0.00011 0.00000 0.04374 0.04127 2.20399 A43 1.88214 -0.00044 0.00000 0.01583 0.01536 1.89751 A44 1.96847 -0.00009 0.00000 0.01878 0.01576 1.98424 A45 1.91312 0.00011 0.00000 0.00304 0.00292 1.91604 A46 1.91678 0.00005 0.00000 0.00005 0.00022 1.91700 A47 1.92212 -0.00004 0.00000 -0.00070 -0.00063 1.92149 A48 1.86995 -0.00015 0.00000 0.00163 0.00137 1.87132 A49 1.91663 -0.00004 0.00000 0.00047 0.00096 1.91759 A50 1.92455 0.00006 0.00000 -0.00438 -0.00477 1.91978 A51 1.86707 0.00044 0.00000 -0.00255 -0.00319 1.86388 A52 1.86870 0.00071 0.00000 -0.00402 -0.00413 1.86457 A53 1.07966 0.00039 0.00000 -0.00460 -0.00522 1.07445 A54 1.88722 -0.00115 0.00000 -0.02449 -0.02441 1.86281 A55 1.89516 -0.00123 0.00000 -0.04356 -0.04348 1.85168 D1 0.63206 0.00035 0.00000 -0.03504 -0.03503 0.59703 D2 -2.72546 0.00032 0.00000 -0.06487 -0.06469 -2.79015 D3 -2.99149 0.00000 0.00000 -0.00095 -0.00111 -2.99260 D4 -0.06583 -0.00003 0.00000 -0.03078 -0.03077 -0.09660 D5 -1.11363 -0.00004 0.00000 -0.02018 -0.02033 -1.13396 D6 1.81204 -0.00008 0.00000 -0.05000 -0.04999 1.76205 D7 -0.58387 -0.00030 0.00000 0.02917 0.02902 -0.55485 D8 -2.75949 -0.00030 0.00000 0.02492 0.02484 -2.73466 D9 1.52241 -0.00013 0.00000 0.02857 0.02838 1.55079 D10 3.02387 0.00004 0.00000 -0.00489 -0.00487 3.01900 D11 0.84825 0.00003 0.00000 -0.00914 -0.00905 0.83920 D12 -1.15303 0.00020 0.00000 -0.00548 -0.00551 -1.15854 D13 1.19958 -0.00056 0.00000 0.02672 0.02679 1.22638 D14 -0.97604 -0.00056 0.00000 0.02247 0.02261 -0.95343 D15 -2.97731 -0.00039 0.00000 0.02612 0.02615 -2.95117 D16 0.98058 0.00024 0.00000 0.00254 0.00217 0.98274 D17 -1.24677 0.00015 0.00000 -0.01096 -0.01087 -1.25764 D18 3.01485 0.00024 0.00000 0.00487 0.00418 3.01903 D19 -1.12875 0.00010 0.00000 -0.00865 -0.00841 -1.13717 D20 2.92709 0.00001 0.00000 -0.02214 -0.02145 2.90563 D21 0.90552 0.00010 0.00000 -0.00631 -0.00640 0.89912 D22 3.10823 0.00004 0.00000 0.00152 0.00136 3.10958 D23 0.88088 -0.00005 0.00000 -0.01197 -0.01168 0.86920 D24 -1.14068 0.00004 0.00000 0.00386 0.00337 -1.13732 D25 0.02230 0.00005 0.00000 -0.01563 -0.01521 0.00709 D26 2.92729 -0.00008 0.00000 -0.03327 -0.03294 2.89435 D27 -2.90340 0.00007 0.00000 0.01337 0.01351 -2.88989 D28 0.00159 -0.00006 0.00000 -0.00427 -0.00422 -0.00263 D29 -0.68532 -0.00045 0.00000 0.06548 0.06595 -0.61937 D30 3.03503 -0.00015 0.00000 -0.03109 -0.03140 3.00363 D31 1.15066 -0.00010 0.00000 -0.00578 -0.00592 1.14474 D32 2.69325 -0.00031 0.00000 0.08402 0.08461 2.77787 D33 0.13043 -0.00001 0.00000 -0.01255 -0.01275 0.11768 D34 -1.75394 0.00004 0.00000 0.01275 0.01274 -1.74121 D35 0.66365 0.00045 0.00000 -0.06606 -0.06659 0.59706 D36 2.84132 0.00036 0.00000 -0.06119 -0.06219 2.77913 D37 -1.44013 0.00020 0.00000 -0.06473 -0.06529 -1.50542 D38 -3.03665 0.00013 0.00000 0.02800 0.02819 -3.00846 D39 -0.85898 0.00005 0.00000 0.03287 0.03259 -0.82639 D40 1.14275 -0.00011 0.00000 0.02933 0.02949 1.17224 D41 -1.20726 0.00067 0.00000 -0.00596 -0.00581 -1.21307 D42 0.97040 0.00058 0.00000 -0.00108 -0.00140 0.96900 D43 2.97214 0.00042 0.00000 -0.00462 -0.00450 2.96763 D44 -0.99430 -0.00030 0.00000 0.00293 0.00224 -0.99206 D45 1.23362 -0.00026 0.00000 0.01372 0.01371 1.24733 D46 -3.03346 -0.00031 0.00000 0.00428 0.00385 -3.02960 D47 1.11857 -0.00006 0.00000 0.00779 0.00779 1.12636 D48 -2.93670 -0.00002 0.00000 0.01858 0.01925 -2.91744 D49 -0.92059 -0.00007 0.00000 0.00914 0.00940 -0.91119 D50 -3.12151 -0.00002 0.00000 0.00208 0.00184 -3.11967 D51 -0.89359 0.00002 0.00000 0.01287 0.01331 -0.88028 D52 1.12252 -0.00003 0.00000 0.00343 0.00345 1.12597 D53 -0.04500 0.00001 0.00000 0.02075 0.02068 -0.02432 D54 2.10988 -0.00029 0.00000 0.02419 0.02444 2.13431 D55 -2.13987 -0.00020 0.00000 0.02334 0.02347 -2.11640 D56 -2.20235 0.00031 0.00000 0.01477 0.01447 -2.18789 D57 -0.04748 0.00000 0.00000 0.01821 0.01823 -0.02926 D58 1.98596 0.00010 0.00000 0.01736 0.01726 2.00322 D59 2.04217 0.00022 0.00000 0.01925 0.01910 2.06127 D60 -2.08614 -0.00009 0.00000 0.02269 0.02286 -2.06328 D61 -0.05270 0.00000 0.00000 0.02184 0.02189 -0.03081 D62 -1.67331 0.00012 0.00000 -0.06983 -0.06997 -1.74328 D63 0.51193 -0.00013 0.00000 -0.06230 -0.06232 0.44961 D64 2.58736 0.00013 0.00000 -0.06638 -0.06666 2.52070 D65 1.75177 -0.00021 0.00000 0.03096 0.03097 1.78274 D66 -0.43123 0.00012 0.00000 0.02468 0.02497 -0.40626 D67 -2.50257 -0.00014 0.00000 0.02536 0.02553 -2.47704 D68 -0.53214 0.00011 0.00000 0.05703 0.05709 -0.47505 D69 1.24531 -0.00067 0.00000 0.01737 0.01760 1.26291 D70 0.49685 -0.00013 0.00000 -0.04082 -0.04076 0.45609 D71 -1.26761 0.00052 0.00000 -0.03221 -0.03265 -1.30026 D72 0.00324 -0.00005 0.00000 -0.00022 0.00006 0.00330 D73 -1.87841 0.00015 0.00000 0.07849 0.07972 -1.79869 D74 2.04928 0.00074 0.00000 -0.02187 -0.02219 2.02709 D75 1.80708 -0.00034 0.00000 -0.03288 -0.03300 1.77408 D76 -0.07456 -0.00014 0.00000 0.04584 0.04665 -0.02791 D77 -2.43006 0.00044 0.00000 -0.05453 -0.05526 -2.48532 D78 -2.03375 -0.00081 0.00000 0.01701 0.01746 -2.01629 D79 2.36779 -0.00061 0.00000 0.09572 0.09711 2.46490 D80 0.01229 -0.00003 0.00000 -0.00464 -0.00479 0.00750 D81 -1.84757 -0.00080 0.00000 -0.03690 -0.03672 -1.88429 D82 0.14721 -0.00011 0.00000 -0.02500 -0.02505 0.12217 D83 2.67963 -0.00042 0.00000 0.02615 0.02643 2.70606 D84 1.87831 0.00055 0.00000 0.00805 0.00749 1.88581 D85 -0.16723 0.00013 0.00000 0.03290 0.03303 -0.13420 D86 -2.61834 0.00052 0.00000 -0.06768 -0.06742 -2.68575 D87 -2.32826 0.00017 0.00000 0.04354 0.04346 -2.28480 D88 -0.24921 0.00020 0.00000 0.04622 0.04614 -0.20307 D89 1.84111 0.00017 0.00000 0.04219 0.04176 1.88287 D90 2.33364 -0.00010 0.00000 -0.04486 -0.04489 2.28876 D91 0.25697 -0.00017 0.00000 -0.04947 -0.04931 0.20765 D92 -1.82827 -0.00007 0.00000 -0.04854 -0.04861 -1.87688 D93 2.55955 0.00007 0.00000 0.02158 0.02132 2.58087 D94 -2.57911 -0.00002 0.00000 0.00221 0.00218 -2.57693 D95 -1.61524 0.00016 0.00000 0.02520 0.02517 -1.59007 D96 -0.47071 0.00008 0.00000 0.00583 0.00603 -0.46468 D97 0.44145 0.00000 0.00000 0.02483 0.02456 0.46601 D98 1.58598 -0.00009 0.00000 0.00547 0.00542 1.59140 Item Value Threshold Converged? Maximum Force 0.010751 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.131624 0.001800 NO RMS Displacement 0.023891 0.001200 NO Predicted change in Energy= 1.524218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206331 1.369248 0.085957 2 6 0 2.108961 0.709439 -0.735151 3 6 0 2.102687 -0.695133 -0.747385 4 6 0 1.185142 -1.355697 0.058673 5 6 0 0.817582 -0.781116 1.412370 6 6 0 0.811018 0.776687 1.422578 7 1 0 2.626134 -1.231354 -1.536531 8 1 0 2.639465 1.254357 -1.513739 9 1 0 1.103251 2.450052 0.002734 10 1 0 1.077666 -2.435334 -0.034494 11 1 0 -0.144714 -1.191017 1.738412 12 1 0 1.557457 -1.144837 2.138879 13 1 0 -0.163505 1.175595 1.725461 14 1 0 1.525115 1.137078 2.176313 15 6 0 -0.764827 0.697588 -0.954437 16 6 0 -0.751658 -0.694309 -0.959941 17 6 0 -2.381022 -0.016516 0.454758 18 1 0 -0.530063 1.349675 -1.779324 19 1 0 -0.526127 -1.326694 -1.803214 20 1 0 -3.470323 -0.021016 0.323274 21 8 0 -1.825075 1.137052 -0.168534 22 8 0 -1.813025 -1.154738 -0.182768 23 1 0 -2.129853 -0.020648 1.524606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.399913 1.404639 0.000000 4 C 2.725164 2.397579 1.388512 0.000000 5 C 2.556279 2.915693 2.514644 1.515830 0.000000 6 C 1.514581 2.518923 2.922910 2.558763 1.557850 7 H 3.378082 2.162489 1.088247 2.153275 3.488495 8 H 2.150838 1.088379 2.162392 3.376376 4.003064 9 H 1.088894 2.141415 3.384338 3.807041 3.536825 10 H 3.808661 3.382911 2.141771 1.088965 2.213028 11 H 3.333299 3.848285 3.387610 2.148758 1.095598 12 H 3.264720 3.464469 2.971537 2.123756 1.098873 13 H 2.145209 3.381717 3.840601 3.317299 2.211171 14 H 2.127231 3.000063 3.498371 3.288451 2.182586 15 C 2.327877 2.882166 3.194555 3.007449 3.208171 16 C 3.030824 3.194399 2.862249 2.286090 2.845684 17 C 3.863348 4.701366 4.691409 3.829858 3.425303 18 H 2.548475 2.909407 3.489629 3.693129 4.067350 19 H 3.720011 3.497182 2.902465 2.529012 3.527491 20 H 4.884695 5.725577 5.714822 4.850231 4.488877 21 O 3.050919 3.997568 4.372561 3.914950 3.627984 22 O 3.944519 4.377471 3.982817 3.014579 3.099057 23 H 3.889941 4.858711 4.850904 3.862707 3.046028 6 7 8 9 10 6 C 0.000000 7 H 4.010387 0.000000 8 H 3.491897 2.485851 0.000000 9 H 2.213935 4.270979 2.467657 0.000000 10 H 3.537122 2.470514 4.270972 4.885594 0.000000 11 H 2.210211 4.290044 4.930314 4.222248 2.487113 12 H 2.182318 3.828603 4.502054 4.206263 2.572767 13 H 1.095701 4.920984 4.284304 2.489317 4.204373 14 H 1.099060 4.539485 3.856425 2.574163 4.224926 15 C 2.853023 3.944397 3.494569 2.734414 3.749170 16 C 3.206584 3.468480 3.950153 3.775505 2.689619 17 C 3.428551 5.523828 5.540342 4.292836 4.248831 18 H 3.518379 4.084390 3.182064 2.655988 4.467160 19 H 4.076506 3.164958 4.094703 4.492230 2.632414 20 H 4.491623 6.487725 6.506205 5.208311 5.161504 21 O 3.100078 5.224369 4.664275 3.213782 4.604977 22 O 3.632236 4.641625 5.234491 4.640430 3.165123 23 H 3.048750 5.784097 5.796859 4.344354 4.306933 11 12 13 14 15 11 H 0.000000 12 H 1.749255 0.000000 13 H 2.366722 2.918395 0.000000 14 H 2.898295 2.282451 1.748196 0.000000 15 C 3.347059 4.284406 2.787818 3.903662 0.000000 16 C 2.810020 3.890717 3.324733 4.286463 1.391970 17 C 2.833424 4.429558 2.820141 4.421814 2.260058 18 H 4.356383 5.092411 3.528199 4.462737 1.077391 19 H 3.564688 4.462566 4.341024 5.110225 2.207967 20 H 3.798841 5.462414 3.785902 5.452462 3.077117 21 O 3.446732 4.687504 2.519825 4.089264 1.391006 22 O 2.544703 4.092712 3.434051 4.686242 2.263913 23 H 2.314358 3.903510 2.310382 3.888939 2.919728 16 17 18 19 20 16 C 0.000000 17 C 2.261770 0.000000 18 H 2.213225 3.206813 0.000000 19 H 1.077907 3.202443 2.676479 0.000000 20 H 3.080763 1.097217 3.865856 3.859409 0.000000 21 O 2.265487 1.424181 2.077717 3.229472 2.071192 22 O 1.393733 1.422887 3.235285 2.076420 2.070758 23 H 2.919968 1.098944 3.918299 3.918173 1.800016 21 22 23 21 O 0.000000 22 O 2.291866 0.000000 23 H 2.073616 2.074046 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 1.210235 1.363199 0.053740 2 6 0 2.113514 0.675463 -0.743387 3 6 0 2.096879 -0.728862 -0.718740 4 6 0 1.168968 -1.361294 0.097946 5 6 0 0.796464 -0.748608 1.433460 6 6 0 0.801415 0.808930 1.402669 7 1 0 2.621695 -1.289465 -1.489826 8 1 0 2.653356 1.195822 -1.532289 9 1 0 1.115766 2.442156 -0.058587 10 1 0 1.054104 -2.442201 0.032440 11 1 0 -0.171056 -1.142787 1.763404 12 1 0 1.528639 -1.098426 2.174452 13 1 0 -0.172157 1.222737 1.688116 14 1 0 1.513014 1.183858 2.151662 15 6 0 -0.758719 0.678689 -0.982443 16 6 0 -0.755865 -0.712929 -0.951265 17 6 0 -2.389757 0.013691 0.433662 18 1 0 -0.513490 1.307104 -1.822519 19 1 0 -0.529295 -1.368923 -1.776020 20 1 0 -3.478139 0.013632 0.294702 21 8 0 -1.821007 1.146380 -0.215822 22 8 0 -1.825905 -1.145017 -0.169724 23 1 0 -2.145932 0.035916 1.504984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088578 1.0132312 0.9506769 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 650.7523741092 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.014449 0.001389 -0.005516 Ang= -1.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488639339 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.002402571 0.000188661 -0.000441995 2 6 0.000270094 0.000601096 -0.000640871 3 6 0.000061721 -0.000427177 -0.000953564 4 6 -0.002045894 -0.000424299 -0.000110416 5 6 0.000204697 0.000034859 0.000282722 6 6 0.000201993 -0.000006179 0.000245500 7 1 0.000301871 -0.000068914 0.000227812 8 1 0.000284604 0.000045373 0.000209721 9 1 0.000060317 0.000065469 -0.000047073 10 1 -0.000024615 -0.000068164 -0.000123153 11 1 0.000075774 -0.000129114 -0.000223931 12 1 -0.000087837 -0.000023296 0.000035457 13 1 0.000081307 0.000098089 -0.000076456 14 1 0.000037163 0.000020991 -0.000084591 15 6 0.001439627 0.001381211 0.000188126 16 6 0.000929571 -0.001182744 -0.000023353 17 6 -0.000035331 -0.000009135 0.000132801 18 1 0.000511186 0.000104221 0.000043801 19 1 0.000736569 -0.000178282 0.000099195 20 1 -0.000030288 0.000002682 -0.000074464 21 8 -0.000233676 0.000468411 0.000585139 22 8 -0.000204420 -0.000488520 0.000701316 23 1 -0.000131863 -0.000005239 0.000048277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402571 RMS 0.000558670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684896 RMS 0.000263470 Search for a saddle point. Step number 3 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04005 0.00027 0.00132 0.00179 0.00218 Eigenvalues --- 0.00460 0.01360 0.01443 0.01567 0.01592 Eigenvalues --- 0.01912 0.02010 0.02120 0.02420 0.02434 Eigenvalues --- 0.02669 0.02956 0.03174 0.03274 0.03729 Eigenvalues --- 0.03976 0.04282 0.04683 0.04696 0.04973 Eigenvalues --- 0.05046 0.05238 0.05742 0.06058 0.06372 Eigenvalues --- 0.06940 0.07563 0.08825 0.09198 0.11328 Eigenvalues --- 0.11766 0.12368 0.12875 0.15568 0.16051 Eigenvalues --- 0.18174 0.18751 0.22758 0.23836 0.26327 Eigenvalues --- 0.27458 0.29477 0.29564 0.30175 0.32309 Eigenvalues --- 0.32542 0.32927 0.34368 0.34793 0.35234 Eigenvalues --- 0.35349 0.35432 0.36380 0.36579 0.36948 Eigenvalues --- 0.37247 0.37810 0.44548 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.58536 0.58093 -0.15191 0.14661 0.13341 R19 D86 D75 D2 D1 1 -0.13131 -0.12948 -0.10438 -0.10350 -0.10278 RFO step: Lambda0=1.117642017D-04 Lambda=-2.42401767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02823521 RMS(Int)= 0.00069876 Iteration 2 RMS(Cart)= 0.00070657 RMS(Int)= 0.00043652 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00043652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 0.00073 0.00000 0.00503 0.00532 2.62674 R2 2.86214 0.00017 0.00000 0.00362 0.00323 2.86537 R3 2.05771 0.00006 0.00000 0.00097 0.00097 2.05869 R4 4.39905 -0.00168 0.00000 -0.15188 -0.15198 4.24707 R5 2.65438 0.00087 0.00000 0.00673 0.00732 2.66170 R6 2.05674 0.00001 0.00000 -0.00064 -0.00064 2.05610 R7 2.62391 0.00084 0.00000 -0.01014 -0.00986 2.61404 R8 2.05649 0.00001 0.00000 0.00059 0.00059 2.05708 R9 2.86450 0.00018 0.00000 -0.00459 -0.00425 2.86025 R10 2.05785 0.00008 0.00000 -0.00053 -0.00053 2.05732 R11 4.32008 -0.00161 0.00000 0.18185 0.18119 4.50128 R12 2.94391 0.00040 0.00000 0.00060 -0.00013 2.94378 R13 2.07038 -0.00011 0.00000 0.00026 0.00017 2.07055 R14 2.07657 -0.00003 0.00000 0.00091 0.00091 2.07748 R15 2.07057 -0.00008 0.00000 -0.00133 -0.00135 2.06922 R16 2.07692 -0.00003 0.00000 -0.00129 -0.00129 2.07564 R17 4.37350 -0.00003 0.00000 0.06839 0.06911 4.44261 R18 4.36599 -0.00003 0.00000 0.04261 0.04297 4.40896 R19 2.63044 0.00130 0.00000 -0.00638 -0.00662 2.62382 R20 2.03597 0.00014 0.00000 0.00136 0.00136 2.03733 R21 2.62862 0.00065 0.00000 0.01367 0.01364 2.64226 R22 2.03695 0.00018 0.00000 -0.00303 -0.00303 2.03392 R23 2.63377 0.00068 0.00000 -0.01110 -0.01118 2.62260 R24 2.07344 0.00004 0.00000 0.00137 0.00137 2.07481 R25 2.69131 0.00037 0.00000 -0.00162 -0.00161 2.68970 R26 2.68887 0.00032 0.00000 0.00557 0.00498 2.69385 R27 2.07670 -0.00012 0.00000 0.00049 0.00072 2.07742 A1 2.10147 -0.00010 0.00000 -0.01145 -0.01270 2.08877 A2 2.08113 -0.00003 0.00000 -0.00344 -0.00344 2.07769 A3 1.72055 -0.00009 0.00000 0.02987 0.03035 1.75090 A4 2.01648 0.00009 0.00000 -0.00442 -0.00443 2.01205 A5 1.63136 0.00012 0.00000 0.02862 0.02863 1.65999 A6 1.74372 0.00009 0.00000 -0.01473 -0.01478 1.72895 A7 2.06902 -0.00008 0.00000 -0.00715 -0.00695 2.06208 A8 2.09724 0.00007 0.00000 0.00487 0.00479 2.10203 A9 2.09046 0.00004 0.00000 0.00091 0.00080 2.09127 A10 2.06418 -0.00008 0.00000 0.00888 0.00896 2.07314 A11 2.09080 0.00005 0.00000 -0.00112 -0.00126 2.08954 A12 2.09949 0.00007 0.00000 -0.00199 -0.00222 2.09727 A13 2.09247 -0.00010 0.00000 0.01684 0.01490 2.10737 A14 2.07969 -0.00001 0.00000 0.00602 0.00558 2.08527 A15 1.73508 -0.00015 0.00000 -0.03084 -0.03028 1.70480 A16 2.01338 0.00010 0.00000 0.00947 0.00904 2.02242 A17 1.65371 0.00011 0.00000 -0.04591 -0.04570 1.60800 A18 1.73665 0.00008 0.00000 0.00765 0.00755 1.74420 A19 1.96700 0.00011 0.00000 0.00070 0.00070 1.96769 A20 1.91444 -0.00013 0.00000 -0.00588 -0.00492 1.90952 A21 1.87727 -0.00001 0.00000 0.00691 0.00673 1.88400 A22 1.94816 -0.00001 0.00000 0.00032 -0.00078 1.94738 A23 1.90656 0.00005 0.00000 0.00022 0.00040 1.90696 A24 1.84502 -0.00001 0.00000 -0.00212 -0.00197 1.84305 A25 1.96529 0.00016 0.00000 0.00315 0.00293 1.96822 A26 1.91097 -0.00013 0.00000 -0.00108 -0.00076 1.91021 A27 1.88320 -0.00006 0.00000 -0.00724 -0.00719 1.87601 A28 1.94939 -0.00004 0.00000 0.00071 0.00037 1.94976 A29 1.90673 0.00004 0.00000 0.00107 0.00118 1.90791 A30 1.84307 0.00002 0.00000 0.00309 0.00320 1.84627 A31 2.13731 0.00000 0.00000 0.02049 0.01947 2.15678 A32 2.14651 0.00000 0.00000 0.00993 0.00940 2.15591 A33 1.85696 0.00010 0.00000 0.03264 0.03241 1.88937 A34 1.55384 -0.00028 0.00000 0.00486 0.00492 1.55876 A35 1.87733 0.00002 0.00000 -0.01541 -0.01542 1.86191 A36 2.21445 0.00015 0.00000 -0.00643 -0.00684 2.20762 A37 1.90219 -0.00018 0.00000 -0.00719 -0.00703 1.89516 A38 1.99045 0.00016 0.00000 -0.00193 -0.00189 1.98856 A39 1.87082 0.00011 0.00000 -0.03073 -0.03095 1.83988 A40 1.57238 -0.00035 0.00000 -0.04734 -0.04604 1.52634 A41 1.87668 -0.00003 0.00000 -0.00867 -0.00876 1.86792 A42 2.20399 0.00017 0.00000 0.02860 0.02632 2.23030 A43 1.89751 -0.00015 0.00000 0.01272 0.01222 1.90973 A44 1.98424 0.00017 0.00000 0.01755 0.01576 1.99999 A45 1.91604 -0.00003 0.00000 0.00149 0.00136 1.91740 A46 1.91700 -0.00003 0.00000 -0.00265 -0.00251 1.91450 A47 1.92149 0.00004 0.00000 -0.00168 -0.00170 1.91980 A48 1.87132 0.00022 0.00000 0.00305 0.00279 1.87411 A49 1.91759 -0.00009 0.00000 0.00551 0.00600 1.92360 A50 1.91978 -0.00012 0.00000 -0.00559 -0.00586 1.91392 A51 1.86388 0.00008 0.00000 0.00194 0.00139 1.86527 A52 1.86457 0.00006 0.00000 0.00050 0.00020 1.86477 A53 1.07445 0.00007 0.00000 -0.01506 -0.01528 1.05917 A54 1.86281 -0.00015 0.00000 -0.03911 -0.03900 1.82381 A55 1.85168 -0.00016 0.00000 -0.03034 -0.03069 1.82099 D1 0.59703 0.00008 0.00000 0.02933 0.02906 0.62609 D2 -2.79015 0.00020 0.00000 0.02313 0.02305 -2.76710 D3 -2.99260 -0.00001 0.00000 -0.02038 -0.02058 -3.01318 D4 -0.09660 0.00011 0.00000 -0.02657 -0.02659 -0.12319 D5 -1.13396 0.00003 0.00000 -0.02026 -0.02024 -1.15420 D6 1.76205 0.00015 0.00000 -0.02645 -0.02625 1.73580 D7 -0.55485 -0.00014 0.00000 -0.05306 -0.05312 -0.60798 D8 -2.73466 -0.00010 0.00000 -0.05544 -0.05515 -2.78981 D9 1.55079 -0.00003 0.00000 -0.05465 -0.05469 1.49610 D10 3.01900 -0.00002 0.00000 -0.00544 -0.00562 3.01338 D11 0.83920 0.00002 0.00000 -0.00782 -0.00765 0.83155 D12 -1.15854 0.00009 0.00000 -0.00703 -0.00719 -1.16573 D13 1.22638 -0.00019 0.00000 -0.00258 -0.00264 1.22373 D14 -0.95343 -0.00016 0.00000 -0.00496 -0.00467 -0.95810 D15 -2.95117 -0.00009 0.00000 -0.00417 -0.00421 -2.95538 D16 0.98274 0.00012 0.00000 0.00973 0.00987 0.99262 D17 -1.25764 0.00004 0.00000 0.00792 0.00788 -1.24976 D18 3.01903 -0.00003 0.00000 0.01028 0.01020 3.02923 D19 -1.13717 0.00022 0.00000 0.01046 0.01032 -1.12685 D20 2.90563 0.00014 0.00000 0.00865 0.00833 2.91396 D21 0.89912 0.00007 0.00000 0.01101 0.01064 0.90976 D22 3.10958 0.00008 0.00000 0.01083 0.01092 3.12051 D23 0.86920 0.00001 0.00000 0.00902 0.00893 0.87813 D24 -1.13732 -0.00007 0.00000 0.01138 0.01125 -1.12607 D25 0.00709 -0.00005 0.00000 -0.02843 -0.02821 -0.02112 D26 2.89435 0.00013 0.00000 -0.00364 -0.00336 2.89099 D27 -2.88989 -0.00017 0.00000 -0.02284 -0.02283 -2.91272 D28 -0.00263 0.00001 0.00000 0.00196 0.00203 -0.00061 D29 -0.61937 0.00000 0.00000 0.04603 0.04639 -0.57298 D30 3.00363 -0.00001 0.00000 -0.03110 -0.03102 2.97261 D31 1.14474 0.00000 0.00000 -0.02280 -0.02276 1.12199 D32 2.77787 -0.00018 0.00000 0.02097 0.02126 2.79913 D33 0.11768 -0.00018 0.00000 -0.05616 -0.05614 0.06154 D34 -1.74121 -0.00018 0.00000 -0.04787 -0.04788 -1.78908 D35 0.59706 0.00007 0.00000 -0.06872 -0.06884 0.52822 D36 2.77913 0.00004 0.00000 -0.07227 -0.07308 2.70605 D37 -1.50542 -0.00004 0.00000 -0.07406 -0.07432 -1.57974 D38 -3.00846 0.00005 0.00000 0.00459 0.00492 -3.00354 D39 -0.82639 0.00002 0.00000 0.00104 0.00068 -0.82572 D40 1.17224 -0.00007 0.00000 -0.00075 -0.00056 1.17168 D41 -1.21307 0.00021 0.00000 -0.00818 -0.00815 -1.22122 D42 0.96900 0.00018 0.00000 -0.01173 -0.01239 0.95660 D43 2.96763 0.00009 0.00000 -0.01352 -0.01363 2.95400 D44 -0.99206 -0.00009 0.00000 0.01269 0.01207 -0.97998 D45 1.24733 -0.00002 0.00000 0.01714 0.01728 1.26462 D46 -3.02960 0.00004 0.00000 0.01792 0.01751 -3.01210 D47 1.12636 -0.00020 0.00000 0.01272 0.01270 1.13906 D48 -2.91744 -0.00012 0.00000 0.01718 0.01791 -2.89953 D49 -0.91119 -0.00007 0.00000 0.01795 0.01814 -0.89306 D50 -3.11967 -0.00006 0.00000 0.01329 0.01299 -3.10667 D51 -0.88028 0.00002 0.00000 0.01775 0.01820 -0.86208 D52 1.12597 0.00007 0.00000 0.01852 0.01842 1.14439 D53 -0.02432 0.00001 0.00000 0.06854 0.06861 0.04429 D54 2.13431 -0.00007 0.00000 0.07004 0.07011 2.20442 D55 -2.11640 -0.00004 0.00000 0.07491 0.07498 -2.04142 D56 -2.18789 0.00011 0.00000 0.07554 0.07519 -2.11270 D57 -0.02926 0.00003 0.00000 0.07704 0.07669 0.04743 D58 2.00322 0.00006 0.00000 0.08191 0.08156 2.08478 D59 2.06127 0.00010 0.00000 0.07782 0.07781 2.13908 D60 -2.06328 0.00001 0.00000 0.07932 0.07931 -1.98397 D61 -0.03081 0.00005 0.00000 0.08419 0.08418 0.05337 D62 -1.74328 -0.00009 0.00000 -0.07276 -0.07283 -1.81611 D63 0.44961 -0.00006 0.00000 -0.07599 -0.07613 0.37348 D64 2.52070 -0.00001 0.00000 -0.07684 -0.07725 2.44345 D65 1.78274 0.00009 0.00000 -0.04278 -0.04326 1.73948 D66 -0.40626 0.00001 0.00000 -0.04656 -0.04675 -0.45301 D67 -2.47704 -0.00003 0.00000 -0.05010 -0.05031 -2.52735 D68 -0.47505 0.00003 0.00000 0.04529 0.04550 -0.42955 D69 1.26291 -0.00006 0.00000 0.02646 0.02700 1.28991 D70 0.45609 -0.00001 0.00000 0.00842 0.00859 0.46468 D71 -1.30026 0.00007 0.00000 0.04134 0.04072 -1.25954 D72 0.00330 0.00000 0.00000 -0.00686 -0.00664 -0.00334 D73 -1.79869 0.00030 0.00000 0.06768 0.06844 -1.73025 D74 2.02709 -0.00005 0.00000 -0.02675 -0.02703 2.00006 D75 1.77408 -0.00021 0.00000 0.02362 0.02357 1.79765 D76 -0.02791 0.00008 0.00000 0.09816 0.09865 0.07074 D77 -2.48532 -0.00026 0.00000 0.00373 0.00318 -2.48214 D78 -2.01629 0.00002 0.00000 -0.00244 -0.00205 -2.01834 D79 2.46490 0.00031 0.00000 0.07210 0.07303 2.53793 D80 0.00750 -0.00003 0.00000 -0.02233 -0.02244 -0.01494 D81 -1.88429 -0.00012 0.00000 -0.03590 -0.03570 -1.91999 D82 0.12217 -0.00008 0.00000 -0.00936 -0.00941 0.11276 D83 2.70606 0.00014 0.00000 -0.03327 -0.03320 2.67286 D84 1.88581 0.00016 0.00000 0.01110 0.01059 1.89639 D85 -0.13420 0.00013 0.00000 0.04523 0.04529 -0.08891 D86 -2.68575 -0.00019 0.00000 -0.04120 -0.04111 -2.72686 D87 -2.28480 0.00003 0.00000 0.03772 0.03768 -2.24712 D88 -0.20307 0.00011 0.00000 0.03716 0.03707 -0.16600 D89 1.88287 0.00005 0.00000 0.03533 0.03505 1.91791 D90 2.28876 -0.00005 0.00000 -0.04868 -0.04874 2.24002 D91 0.20765 -0.00013 0.00000 -0.05078 -0.05061 0.15704 D92 -1.87688 -0.00009 0.00000 -0.05608 -0.05618 -1.93306 D93 2.58087 -0.00002 0.00000 0.01857 0.01803 2.59890 D94 -2.57693 0.00000 0.00000 -0.01019 -0.00992 -2.58685 D95 -1.59007 -0.00008 0.00000 0.02289 0.02251 -1.56756 D96 -0.46468 -0.00006 0.00000 -0.00587 -0.00544 -0.47012 D97 0.46601 0.00006 0.00000 0.02658 0.02599 0.49200 D98 1.59140 0.00008 0.00000 -0.00219 -0.00196 1.58944 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.129815 0.001800 NO RMS Displacement 0.028316 0.001200 NO Predicted change in Energy=-9.449381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158427 1.350828 0.060505 2 6 0 2.091971 0.713147 -0.748187 3 6 0 2.122778 -0.695023 -0.744353 4 6 0 1.245187 -1.378172 0.078227 5 6 0 0.823374 -0.798103 1.411088 6 6 0 0.807443 0.759595 1.411945 7 1 0 2.666462 -1.225079 -1.524361 8 1 0 2.611713 1.263592 -1.529671 9 1 0 1.038594 2.430612 -0.020235 10 1 0 1.146361 -2.457644 -0.022812 11 1 0 -0.150635 -1.211176 1.696061 12 1 0 1.530128 -1.153957 2.174268 13 1 0 -0.158680 1.154655 1.742896 14 1 0 1.545588 1.130071 2.136050 15 6 0 -0.747970 0.707272 -0.940762 16 6 0 -0.778635 -0.680619 -0.966454 17 6 0 -2.388073 0.011732 0.460089 18 1 0 -0.517990 1.358868 -1.768321 19 1 0 -0.523728 -1.330848 -1.785392 20 1 0 -3.474130 0.024960 0.299504 21 8 0 -1.797164 1.161364 -0.135764 22 8 0 -1.822857 -1.133854 -0.172590 23 1 0 -2.167544 -0.013861 1.536764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390009 0.000000 3 C 2.400683 1.408512 0.000000 4 C 2.730436 2.402835 1.383291 0.000000 5 C 2.560125 2.925010 2.518929 1.513580 0.000000 6 C 1.516291 2.513631 2.914728 2.557434 1.557779 7 H 3.379536 2.165457 1.088560 2.147498 3.492298 8 H 2.155994 1.088043 2.166092 3.381071 4.012083 9 H 1.089409 2.142243 3.386650 3.815654 3.538306 10 H 3.809403 3.387368 2.140290 1.088686 2.216860 11 H 3.309465 3.834925 3.374973 2.143267 1.095688 12 H 3.298500 3.513187 3.013337 2.127169 1.099353 13 H 2.145622 3.386127 3.848736 3.340236 2.210835 14 H 2.122855 2.964993 3.458444 3.258245 2.182893 15 C 2.247454 2.846469 3.200969 3.059427 3.204134 16 C 2.988918 3.198532 2.909937 2.381973 2.869310 17 C 3.811891 4.692836 4.722072 3.908738 3.445813 18 H 2.480936 2.875679 3.498662 3.742983 4.069450 19 H 3.664474 3.477872 2.914109 2.569898 3.509414 20 H 4.824483 5.705501 5.738762 4.928458 4.514598 21 O 2.968154 3.962491 4.379783 3.968745 3.619320 22 O 3.887935 4.366762 4.010925 3.087960 3.102145 23 H 3.886361 4.888048 4.906560 3.954163 3.094579 6 7 8 9 10 6 C 0.000000 7 H 4.002096 0.000000 8 H 3.487478 2.489278 0.000000 9 H 2.212888 4.275094 2.472860 0.000000 10 H 3.538929 2.466692 4.273813 4.889445 0.000000 11 H 2.209655 4.278708 4.915322 4.197924 2.488053 12 H 2.182908 3.869905 4.553408 4.231618 2.583416 13 H 1.094986 4.931483 4.289130 2.483982 4.227241 14 H 1.098380 4.494629 3.819942 2.568660 4.206159 15 C 2.820865 3.966473 3.455976 2.647467 3.801028 16 C 3.201037 3.532193 3.948623 3.725239 2.784581 17 C 3.417112 5.569207 5.524867 4.221817 4.338576 18 H 3.497141 4.108166 3.140234 2.574372 4.514713 19 H 4.045359 3.202598 4.077683 4.439055 2.676855 20 H 4.484315 6.526557 6.474378 5.123873 5.255107 21 O 3.056272 5.248549 4.625108 3.108997 4.666296 22 O 3.607545 4.689306 5.220615 4.573460 3.254398 23 H 3.076420 5.848516 5.820327 4.321923 4.402990 11 12 13 14 15 11 H 0.000000 12 H 1.748405 0.000000 13 H 2.366308 2.892722 0.000000 14 H 2.924415 2.284400 1.749201 0.000000 15 C 3.315131 4.284544 2.783781 3.860821 0.000000 16 C 2.786550 3.926649 3.330638 4.278568 1.388467 17 C 2.833595 4.432781 2.814616 4.419641 2.266296 18 H 4.329206 5.104222 3.535456 4.422082 1.078110 19 H 3.503431 4.464137 4.331258 5.071084 2.217570 20 H 3.811040 5.472402 3.788377 5.458182 3.071769 21 O 3.419881 4.665600 2.492797 4.041795 1.398224 22 O 2.508817 4.092756 3.416993 4.669218 2.266102 23 H 2.350927 3.921608 2.333121 3.931295 2.945057 16 17 18 19 20 16 C 0.000000 17 C 2.259351 0.000000 18 H 2.206906 3.205900 0.000000 19 H 1.076306 3.212551 2.689776 0.000000 20 H 3.060422 1.097945 3.846294 3.858740 0.000000 21 O 2.262818 1.423329 2.083396 3.248696 2.071977 22 O 1.387819 1.425525 3.234610 2.080305 2.071817 23 H 2.939342 1.099326 3.940685 3.933611 1.799857 21 22 23 21 O 0.000000 22 O 2.295657 0.000000 23 H 2.077422 2.072458 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 1.131398 1.361571 0.120255 2 6 0 2.085119 0.767159 -0.697801 3 6 0 2.135503 -0.639629 -0.745915 4 6 0 1.255948 -1.364774 0.037694 5 6 0 0.807226 -0.840676 1.384875 6 6 0 0.769563 0.715545 1.443457 7 1 0 2.697534 -1.132799 -1.537033 8 1 0 2.608164 1.353371 -1.450542 9 1 0 0.997675 2.441916 0.077996 10 1 0 1.173628 -2.440939 -0.104883 11 1 0 -0.164871 -1.277142 1.639939 12 1 0 1.507980 -1.215322 2.144586 13 1 0 -0.206572 1.084961 1.774648 14 1 0 1.492126 1.068540 2.191612 15 6 0 -0.751447 0.730418 -0.932166 16 6 0 -0.762387 -0.655827 -1.009930 17 6 0 -2.401393 -0.038963 0.417586 18 1 0 -0.518863 1.415539 -1.731438 19 1 0 -0.486848 -1.271491 -1.848661 20 1 0 -3.485142 -0.034300 0.241666 21 8 0 -1.818183 1.139972 -0.126331 22 8 0 -1.811340 -1.152400 -0.248908 23 1 0 -2.195819 -0.101854 1.495687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117472 1.0138566 0.9494163 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 650.7747810329 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.032485 0.002235 -0.009171 Ang= -3.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488523168 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.001578074 -0.000316319 -0.000124963 2 6 -0.000148632 -0.000139306 0.000680852 3 6 0.000643665 0.001074489 -0.000750863 4 6 -0.002114891 0.000054249 -0.000246469 5 6 -0.000241135 -0.000173439 0.000219517 6 6 0.000366397 0.000171989 0.000030473 7 1 -0.000050428 0.000065523 -0.000029137 8 1 -0.000063557 0.000010720 -0.000064554 9 1 -0.000065041 -0.000121281 -0.000070229 10 1 0.000508897 -0.000179494 0.000355342 11 1 0.000005720 -0.000215318 0.000100763 12 1 -0.000066741 0.000013615 -0.000080340 13 1 -0.000107945 -0.000083223 0.000258345 14 1 0.000097294 0.000002002 0.000095758 15 6 -0.000993231 0.001338215 -0.000034139 16 6 0.001143939 -0.000669011 -0.000007153 17 6 -0.000241830 0.000048453 0.000236811 18 1 -0.000612345 -0.000228534 -0.000058273 19 1 0.000374845 -0.000191138 -0.000168098 20 1 0.000000227 0.000044650 -0.000050194 21 8 0.000422351 -0.000514090 -0.000321820 22 8 -0.000507072 -0.000368051 0.000440368 23 1 0.000071438 0.000375300 -0.000411997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114891 RMS 0.000502900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088273 RMS 0.000204292 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04000 0.00056 0.00126 0.00187 0.00331 Eigenvalues --- 0.00469 0.01363 0.01443 0.01566 0.01592 Eigenvalues --- 0.01911 0.02027 0.02125 0.02419 0.02431 Eigenvalues --- 0.02680 0.02961 0.03176 0.03272 0.03728 Eigenvalues --- 0.03978 0.04276 0.04676 0.04693 0.04970 Eigenvalues --- 0.05040 0.05234 0.05739 0.06053 0.06375 Eigenvalues --- 0.06938 0.07561 0.08823 0.09193 0.11330 Eigenvalues --- 0.11768 0.12363 0.12879 0.15560 0.16047 Eigenvalues --- 0.18163 0.18743 0.22749 0.23832 0.26315 Eigenvalues --- 0.27447 0.29474 0.29563 0.30150 0.32307 Eigenvalues --- 0.32542 0.32927 0.34363 0.34808 0.35234 Eigenvalues --- 0.35351 0.35432 0.36381 0.36600 0.36951 Eigenvalues --- 0.37247 0.37808 0.44544 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 -0.59172 -0.57512 0.15204 -0.14811 -0.13465 R19 D86 D75 D2 D32 1 0.13030 0.12823 0.10298 0.10283 -0.10261 RFO step: Lambda0=4.139274598D-07 Lambda=-3.06601460D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01856697 RMS(Int)= 0.00021604 Iteration 2 RMS(Cart)= 0.00020946 RMS(Int)= 0.00011721 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62674 -0.00062 0.00000 -0.00688 -0.00679 2.61994 R2 2.86537 0.00022 0.00000 -0.00145 -0.00145 2.86393 R3 2.05869 -0.00011 0.00000 -0.00075 -0.00075 2.05794 R4 4.24707 0.00099 0.00000 0.12405 0.12398 4.37105 R5 2.66170 -0.00051 0.00000 -0.00184 -0.00167 2.66004 R6 2.05610 0.00002 0.00000 0.00048 0.00048 2.05659 R7 2.61404 0.00109 0.00000 0.00707 0.00715 2.62119 R8 2.05708 -0.00004 0.00000 -0.00048 -0.00048 2.05660 R9 2.86025 0.00004 0.00000 0.00210 0.00209 2.86234 R10 2.05732 0.00010 0.00000 0.00086 0.00086 2.05818 R11 4.50128 -0.00081 0.00000 -0.11714 -0.11721 4.38407 R12 2.94378 0.00001 0.00000 -0.00007 0.00001 2.94379 R13 2.07055 0.00006 0.00000 -0.00055 -0.00050 2.07005 R14 2.07748 -0.00010 0.00000 -0.00102 -0.00102 2.07646 R15 2.06922 0.00017 0.00000 0.00064 0.00070 2.06993 R16 2.07564 0.00013 0.00000 0.00110 0.00110 2.07673 R17 4.44261 0.00012 0.00000 -0.01466 -0.01469 4.42792 R18 4.40896 0.00007 0.00000 0.06182 0.06180 4.47076 R19 2.62382 0.00065 0.00000 0.00213 0.00200 2.62582 R20 2.03733 -0.00022 0.00000 -0.00151 -0.00151 2.03582 R21 2.64226 -0.00068 0.00000 -0.00973 -0.00976 2.63250 R22 2.03392 0.00033 0.00000 0.00203 0.00203 2.03595 R23 2.62260 0.00073 0.00000 0.00908 0.00911 2.63171 R24 2.07481 0.00001 0.00000 0.00017 0.00017 2.07499 R25 2.68970 -0.00005 0.00000 0.00135 0.00129 2.69099 R26 2.69385 0.00025 0.00000 -0.00127 -0.00127 2.69258 R27 2.07742 -0.00016 0.00000 -0.00054 -0.00052 2.07690 A1 2.08877 0.00015 0.00000 0.00721 0.00676 2.09553 A2 2.07769 -0.00008 0.00000 0.00375 0.00369 2.08138 A3 1.75090 0.00010 0.00000 -0.02249 -0.02236 1.72854 A4 2.01205 -0.00006 0.00000 0.00461 0.00450 2.01655 A5 1.65999 -0.00011 0.00000 -0.01795 -0.01791 1.64208 A6 1.72895 -0.00002 0.00000 0.00859 0.00857 1.73752 A7 2.06208 0.00011 0.00000 0.00389 0.00401 2.06609 A8 2.10203 -0.00006 0.00000 -0.00158 -0.00166 2.10037 A9 2.09127 -0.00006 0.00000 -0.00054 -0.00060 2.09067 A10 2.07314 -0.00006 0.00000 -0.00462 -0.00451 2.06863 A11 2.08954 0.00002 0.00000 0.00122 0.00115 2.09069 A12 2.09727 0.00006 0.00000 0.00122 0.00114 2.09841 A13 2.10737 -0.00009 0.00000 -0.00400 -0.00449 2.10287 A14 2.08527 0.00009 0.00000 -0.00519 -0.00534 2.07993 A15 1.70480 0.00000 0.00000 0.02233 0.02243 1.72723 A16 2.02242 -0.00008 0.00000 -0.00579 -0.00601 2.01642 A17 1.60800 0.00017 0.00000 0.01886 0.01887 1.62687 A18 1.74420 0.00003 0.00000 -0.00329 -0.00327 1.74093 A19 1.96769 -0.00017 0.00000 -0.00185 -0.00169 1.96600 A20 1.90952 0.00000 0.00000 -0.00141 -0.00159 1.90793 A21 1.88400 0.00011 0.00000 -0.00048 -0.00049 1.88351 A22 1.94738 0.00019 0.00000 0.00195 0.00200 1.94938 A23 1.90696 -0.00011 0.00000 0.00127 0.00118 1.90814 A24 1.84305 -0.00002 0.00000 0.00062 0.00068 1.84373 A25 1.96822 0.00007 0.00000 0.00078 0.00086 1.96908 A26 1.91021 0.00001 0.00000 0.00329 0.00320 1.91342 A27 1.87601 -0.00003 0.00000 0.00010 0.00011 1.87612 A28 1.94976 -0.00011 0.00000 -0.00164 -0.00161 1.94815 A29 1.90791 0.00001 0.00000 -0.00146 -0.00152 1.90639 A30 1.84627 0.00005 0.00000 -0.00116 -0.00115 1.84512 A31 2.15678 -0.00018 0.00000 0.01256 0.01243 2.16921 A32 2.15591 -0.00001 0.00000 -0.00894 -0.00904 2.14686 A33 1.88937 -0.00045 0.00000 -0.02497 -0.02507 1.86430 A34 1.55876 0.00035 0.00000 -0.00901 -0.00884 1.54992 A35 1.86191 0.00021 0.00000 0.00551 0.00550 1.86740 A36 2.20762 -0.00005 0.00000 0.00873 0.00831 2.21593 A37 1.89516 0.00004 0.00000 0.00658 0.00664 1.90180 A38 1.98856 -0.00005 0.00000 0.00440 0.00426 1.99282 A39 1.83988 0.00025 0.00000 0.02406 0.02398 1.86386 A40 1.52634 -0.00012 0.00000 0.01455 0.01477 1.54112 A41 1.86792 -0.00005 0.00000 -0.00391 -0.00390 1.86402 A42 2.23030 -0.00001 0.00000 -0.00954 -0.01011 2.22019 A43 1.90973 -0.00018 0.00000 -0.00732 -0.00733 1.90240 A44 1.99999 0.00015 0.00000 -0.00394 -0.00414 1.99585 A45 1.91740 -0.00009 0.00000 -0.00112 -0.00111 1.91629 A46 1.91450 0.00004 0.00000 0.00114 0.00113 1.91563 A47 1.91980 0.00007 0.00000 -0.00014 -0.00006 1.91973 A48 1.87411 0.00010 0.00000 0.00000 0.00000 1.87411 A49 1.92360 0.00001 0.00000 -0.00504 -0.00513 1.91846 A50 1.91392 -0.00013 0.00000 0.00521 0.00519 1.91911 A51 1.86527 0.00030 0.00000 0.00079 0.00072 1.86599 A52 1.86477 -0.00026 0.00000 0.00127 0.00123 1.86600 A53 1.05917 0.00004 0.00000 -0.00612 -0.00611 1.05306 A54 1.82381 0.00001 0.00000 -0.01676 -0.01676 1.80705 A55 1.82099 0.00026 0.00000 0.01010 0.00993 1.83092 D1 0.62609 0.00002 0.00000 -0.02061 -0.02070 0.60539 D2 -2.76710 -0.00001 0.00000 -0.01280 -0.01285 -2.77995 D3 -3.01318 0.00003 0.00000 0.01515 0.01510 -2.99808 D4 -0.12319 0.00000 0.00000 0.02295 0.02295 -0.10024 D5 -1.15420 0.00004 0.00000 0.01253 0.01248 -1.14172 D6 1.73580 0.00001 0.00000 0.02033 0.02033 1.75613 D7 -0.60798 -0.00010 0.00000 0.01999 0.02007 -0.58791 D8 -2.78981 -0.00002 0.00000 0.01907 0.01911 -2.77070 D9 1.49610 -0.00007 0.00000 0.01871 0.01877 1.51487 D10 3.01338 -0.00010 0.00000 -0.01420 -0.01420 2.99918 D11 0.83155 -0.00002 0.00000 -0.01513 -0.01517 0.81638 D12 -1.16573 -0.00007 0.00000 -0.01548 -0.01550 -1.18123 D13 1.22373 -0.00002 0.00000 -0.01572 -0.01564 1.20809 D14 -0.95810 0.00006 0.00000 -0.01664 -0.01660 -0.97470 D15 -2.95538 0.00001 0.00000 -0.01700 -0.01694 -2.97232 D16 0.99262 0.00004 0.00000 -0.00109 -0.00097 0.99165 D17 -1.24976 0.00007 0.00000 -0.00066 -0.00068 -1.25044 D18 3.02923 -0.00002 0.00000 -0.00306 -0.00295 3.02628 D19 -1.12685 -0.00010 0.00000 0.00109 0.00093 -1.12592 D20 2.91396 -0.00008 0.00000 0.00151 0.00123 2.91519 D21 0.90976 -0.00017 0.00000 -0.00089 -0.00105 0.90872 D22 3.12051 -0.00002 0.00000 -0.00119 -0.00117 3.11934 D23 0.87813 0.00001 0.00000 -0.00076 -0.00087 0.87726 D24 -1.12607 -0.00008 0.00000 -0.00316 -0.00314 -1.12921 D25 -0.02112 0.00000 0.00000 0.02163 0.02161 0.00049 D26 2.89099 0.00007 0.00000 0.01119 0.01123 2.90222 D27 -2.91272 0.00004 0.00000 0.01403 0.01397 -2.89875 D28 -0.00061 0.00010 0.00000 0.00360 0.00359 0.00299 D29 -0.57298 0.00001 0.00000 -0.02150 -0.02142 -0.59440 D30 2.97261 0.00026 0.00000 0.02224 0.02228 2.99489 D31 1.12199 0.00020 0.00000 0.01372 0.01378 1.13576 D32 2.79913 -0.00005 0.00000 -0.01102 -0.01099 2.78814 D33 0.06154 0.00020 0.00000 0.03272 0.03271 0.09425 D34 -1.78908 0.00014 0.00000 0.02421 0.02421 -1.76488 D35 0.52822 -0.00013 0.00000 0.02057 0.02052 0.54874 D36 2.70605 0.00000 0.00000 0.02071 0.02071 2.72676 D37 -1.57974 0.00004 0.00000 0.02046 0.02043 -1.55932 D38 -3.00354 -0.00033 0.00000 -0.02156 -0.02154 -3.02508 D39 -0.82572 -0.00020 0.00000 -0.02141 -0.02135 -0.84707 D40 1.17168 -0.00017 0.00000 -0.02167 -0.02163 1.15005 D41 -1.22122 -0.00023 0.00000 -0.01656 -0.01663 -1.23785 D42 0.95660 -0.00010 0.00000 -0.01642 -0.01644 0.94016 D43 2.95400 -0.00006 0.00000 -0.01667 -0.01672 2.93728 D44 -0.97998 0.00008 0.00000 -0.00108 -0.00118 -0.98117 D45 1.26462 0.00007 0.00000 -0.00255 -0.00247 1.26214 D46 -3.01210 0.00019 0.00000 -0.00244 -0.00251 -3.01461 D47 1.13906 0.00002 0.00000 0.00108 0.00124 1.14030 D48 -2.89953 0.00002 0.00000 -0.00039 -0.00005 -2.89958 D49 -0.89306 0.00013 0.00000 -0.00028 -0.00009 -0.89315 D50 -3.10667 -0.00002 0.00000 -0.00122 -0.00126 -3.10794 D51 -0.86208 -0.00003 0.00000 -0.00270 -0.00255 -0.86463 D52 1.14439 0.00009 0.00000 -0.00258 -0.00260 1.14180 D53 0.04429 -0.00002 0.00000 -0.01979 -0.01978 0.02451 D54 2.20442 -0.00003 0.00000 -0.01611 -0.01613 2.18830 D55 -2.04142 -0.00003 0.00000 -0.01942 -0.01943 -2.06085 D56 -2.11270 -0.00004 0.00000 -0.01802 -0.01793 -2.13064 D57 0.04743 -0.00005 0.00000 -0.01435 -0.01428 0.03315 D58 2.08478 -0.00005 0.00000 -0.01765 -0.01759 2.06719 D59 2.13908 -0.00006 0.00000 -0.02071 -0.02067 2.11840 D60 -1.98397 -0.00007 0.00000 -0.01703 -0.01702 -2.00100 D61 0.05337 -0.00007 0.00000 -0.02034 -0.02033 0.03304 D62 -1.81611 0.00016 0.00000 0.02479 0.02479 -1.79132 D63 0.37348 0.00008 0.00000 0.02275 0.02286 0.39634 D64 2.44345 0.00004 0.00000 0.02570 0.02577 2.46922 D65 1.73948 -0.00002 0.00000 0.01632 0.01637 1.75584 D66 -0.45301 -0.00004 0.00000 0.01405 0.01403 -0.43898 D67 -2.52735 -0.00002 0.00000 0.01741 0.01743 -2.50992 D68 -0.42955 -0.00005 0.00000 -0.01273 -0.01276 -0.44231 D69 1.28991 0.00025 0.00000 0.00677 0.00670 1.29661 D70 0.46468 0.00008 0.00000 -0.00446 -0.00449 0.46019 D71 -1.25954 0.00020 0.00000 0.02136 0.02144 -1.23810 D72 -0.00334 0.00015 0.00000 -0.00099 -0.00100 -0.00433 D73 -1.73025 0.00011 0.00000 -0.03641 -0.03623 -1.76648 D74 2.00006 0.00014 0.00000 0.00347 0.00338 2.00344 D75 1.79765 0.00021 0.00000 -0.02953 -0.02967 1.76798 D76 0.07074 0.00017 0.00000 -0.06495 -0.06491 0.00583 D77 -2.48214 0.00020 0.00000 -0.02507 -0.02530 -2.50744 D78 -2.01834 0.00012 0.00000 0.00227 0.00235 -2.01599 D79 2.53793 0.00008 0.00000 -0.03314 -0.03289 2.50504 D80 -0.01494 0.00010 0.00000 0.00673 0.00672 -0.00822 D81 -1.91999 0.00030 0.00000 0.01379 0.01392 -1.90607 D82 0.11276 -0.00009 0.00000 -0.00919 -0.00918 0.10358 D83 2.67286 -0.00018 0.00000 0.01993 0.01991 2.69277 D84 1.89639 0.00012 0.00000 0.02089 0.02079 1.91718 D85 -0.08891 -0.00005 0.00000 -0.00160 -0.00158 -0.09049 D86 -2.72686 0.00002 0.00000 0.03440 0.03447 -2.69239 D87 -2.24712 -0.00004 0.00000 0.00750 0.00746 -2.23965 D88 -0.16600 0.00002 0.00000 0.00824 0.00820 -0.15780 D89 1.91791 -0.00007 0.00000 0.01167 0.01156 1.92947 D90 2.24002 -0.00004 0.00000 -0.00490 -0.00486 2.23516 D91 0.15704 -0.00002 0.00000 -0.00419 -0.00416 0.15288 D92 -1.93306 -0.00001 0.00000 -0.00107 -0.00092 -1.93398 D93 2.59890 -0.00007 0.00000 -0.01041 -0.01025 2.58865 D94 -2.58685 0.00002 0.00000 -0.01779 -0.01794 -2.60479 D95 -1.56756 -0.00013 0.00000 -0.01518 -0.01500 -1.58255 D96 -0.47012 -0.00004 0.00000 -0.02255 -0.02268 -0.49280 D97 0.49200 -0.00009 0.00000 -0.01504 -0.01494 0.47706 D98 1.58944 0.00000 0.00000 -0.02242 -0.02262 1.56681 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.080348 0.001800 NO RMS Displacement 0.018555 0.001200 NO Predicted change in Energy=-1.636261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194660 1.367044 0.077268 2 6 0 2.103925 0.717705 -0.743549 3 6 0 2.112608 -0.689881 -0.750435 4 6 0 1.211908 -1.361792 0.062740 5 6 0 0.813379 -0.787599 1.406523 6 6 0 0.822489 0.770106 1.419642 7 1 0 2.646765 -1.223426 -1.534282 8 1 0 2.629080 1.265412 -1.523693 9 1 0 1.081112 2.447067 -0.004014 10 1 0 1.112681 -2.442059 -0.034236 11 1 0 -0.163532 -1.189229 1.696843 12 1 0 1.522598 -1.161785 2.157781 13 1 0 -0.139841 1.176580 1.749049 14 1 0 1.561035 1.121541 2.153642 15 6 0 -0.766033 0.696500 -0.950501 16 6 0 -0.762618 -0.693012 -0.955174 17 6 0 -2.392650 -0.006421 0.457566 18 1 0 -0.529704 1.347652 -1.775575 19 1 0 -0.519043 -1.341139 -1.780614 20 1 0 -3.477847 -0.012766 0.290268 21 8 0 -1.817227 1.143974 -0.153404 22 8 0 -1.804484 -1.151656 -0.152924 23 1 0 -2.178641 -0.004455 1.535578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386414 0.000000 3 C 2.399721 1.407630 0.000000 4 C 2.728929 2.402104 1.387076 0.000000 5 C 2.560230 2.924766 2.519923 1.514687 0.000000 6 C 1.515524 2.514800 2.916368 2.556915 1.557786 7 H 3.378792 2.165162 1.088306 2.151381 3.492790 8 H 2.151968 1.088299 2.165142 3.380436 4.012205 9 H 1.089013 2.140970 3.385495 3.811689 3.538977 10 H 3.811617 3.386710 2.140777 1.089141 2.214184 11 H 3.316963 3.838395 3.379251 2.142874 1.095422 12 H 3.291057 3.505445 3.004751 2.127376 1.098815 13 H 2.147562 3.384981 3.847678 3.333796 2.209966 14 H 2.122694 2.975152 3.466864 3.265073 2.182199 15 C 2.313062 2.877488 3.201352 3.029105 3.201977 16 C 3.023361 3.201871 2.882509 2.319951 2.840832 17 C 3.860029 4.710225 4.714206 3.871144 3.433566 18 H 2.531173 2.897915 3.490596 3.708598 4.060655 19 H 3.704424 3.492034 2.900172 2.528750 3.498514 20 H 4.876635 5.723508 5.726669 4.885227 4.501223 21 O 3.028933 3.988159 4.377566 3.937162 3.617242 22 O 3.923226 4.372529 3.989219 3.031384 3.068814 23 H 3.922606 4.904723 4.910243 3.937949 3.095506 6 7 8 9 10 6 C 0.000000 7 H 4.003476 0.000000 8 H 3.488885 2.488923 0.000000 9 H 2.214922 4.273817 2.470211 0.000000 10 H 3.537793 2.467513 4.273558 4.889322 0.000000 11 H 2.210899 4.282419 4.918923 4.202941 2.488963 12 H 2.183393 3.859907 4.546300 4.229904 2.571395 13 H 1.095358 4.930057 4.287850 2.485577 4.224153 14 H 1.098960 4.503162 3.831999 2.577368 4.205601 15 C 2.854190 3.959053 3.489843 2.715192 3.770897 16 C 3.208275 3.498657 3.957557 3.763529 2.724709 17 C 3.444663 5.553761 5.546235 4.277813 4.296690 18 H 3.517300 4.093729 3.169877 2.634743 4.482365 19 H 4.061859 3.177558 4.095216 4.479655 2.631423 20 H 4.514561 6.504271 6.497596 5.188592 5.203817 21 O 3.095538 5.238190 4.654255 3.181311 4.632300 22 O 3.614847 4.661214 5.232372 4.615154 3.192033 23 H 3.101640 5.847604 5.838312 4.359621 4.386232 11 12 13 14 15 11 H 0.000000 12 H 1.748214 0.000000 13 H 2.366504 2.898054 0.000000 14 H 2.919325 2.283654 1.749201 0.000000 15 C 3.305664 4.283979 2.812501 3.902769 0.000000 16 C 2.763753 3.890045 3.346050 4.284472 1.389524 17 C 2.811371 4.422076 2.853518 4.447538 2.263324 18 H 4.315963 5.097108 3.550244 4.456575 1.077310 19 H 3.498882 4.439755 4.352151 5.086245 2.214060 20 H 3.787770 5.460064 3.832084 5.490824 3.065371 21 O 3.406166 4.670389 2.536536 4.090919 1.393057 22 O 2.473009 4.050794 3.436454 4.670587 2.264993 23 H 2.343152 3.927559 2.365823 3.954118 2.944043 16 17 18 19 20 16 C 0.000000 17 C 2.263679 0.000000 18 H 2.211700 3.207959 0.000000 19 H 1.077380 3.209567 2.688816 0.000000 20 H 3.063711 1.098035 3.848375 3.848070 0.000000 21 O 2.264852 1.424011 2.081019 3.241740 2.071847 22 O 1.392639 1.424851 3.241080 2.082699 2.072108 23 H 2.946706 1.099051 3.938391 3.941842 1.799667 21 22 23 21 O 0.000000 22 O 2.295666 0.000000 23 H 2.074168 2.075356 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 1.189523 1.363574 0.096461 2 6 0 2.108320 0.718445 -0.717029 3 6 0 2.113800 -0.689061 -0.734842 4 6 0 1.200577 -1.365099 0.060756 5 6 0 0.785194 -0.800451 1.403478 6 6 0 0.797773 0.757077 1.428942 7 1 0 2.657294 -1.217771 -1.515541 8 1 0 2.645295 1.270944 -1.485663 9 1 0 1.079618 2.444474 0.022125 10 1 0 1.100145 -2.444330 -0.046030 11 1 0 -0.196505 -1.201946 1.677373 12 1 0 1.483274 -1.182232 2.161319 13 1 0 -0.167984 1.163318 1.748457 14 1 0 1.527111 1.100956 2.175619 15 6 0 -0.758607 0.705883 -0.963015 16 6 0 -0.758383 -0.683554 -0.978544 17 6 0 -2.405823 -0.004036 0.417320 18 1 0 -0.509578 1.362882 -1.779676 19 1 0 -0.505147 -1.325805 -1.805668 20 1 0 -3.488662 -0.006417 0.235286 21 8 0 -1.819471 1.149687 -0.176750 22 8 0 -1.812110 -1.145902 -0.194110 23 1 0 -2.206460 -0.011018 1.498115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107689 1.0122620 0.9481538 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 650.4843538255 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.015672 -0.000504 0.006604 Ang= 1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488647794 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000264334 0.000113874 0.000071392 2 6 -0.000073676 -0.000054131 -0.000248184 3 6 -0.000192569 -0.000377772 0.000451140 4 6 0.000319752 0.000103138 -0.000290531 5 6 0.000005523 -0.000036050 -0.000117305 6 6 0.000174366 0.000131031 0.000072059 7 1 -0.000007428 -0.000002150 0.000002996 8 1 -0.000011795 0.000002105 0.000008147 9 1 0.000032581 0.000023391 0.000015530 10 1 -0.000023179 0.000029241 -0.000004260 11 1 0.000024763 -0.000048094 0.000209071 12 1 0.000154262 0.000012054 -0.000097315 13 1 -0.000151553 0.000066881 -0.000083938 14 1 -0.000129854 0.000060848 0.000076890 15 6 -0.000107429 -0.000466298 -0.000133980 16 6 0.000018083 0.000195062 -0.000078117 17 6 -0.000087756 0.000073624 0.000056912 18 1 0.000220729 0.000088249 0.000024679 19 1 -0.000067363 0.000080015 0.000093212 20 1 -0.000028136 0.000030545 -0.000034366 21 8 0.000113128 0.000126890 0.000343598 22 8 -0.000056026 -0.000009790 -0.000068223 23 1 0.000137911 -0.000142663 -0.000269406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466298 RMS 0.000152521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486515 RMS 0.000068695 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04007 0.00086 0.00120 0.00184 0.00445 Eigenvalues --- 0.00468 0.01363 0.01443 0.01567 0.01593 Eigenvalues --- 0.01912 0.02029 0.02145 0.02419 0.02440 Eigenvalues --- 0.02712 0.02962 0.03178 0.03273 0.03732 Eigenvalues --- 0.03978 0.04282 0.04678 0.04695 0.04971 Eigenvalues --- 0.05043 0.05237 0.05739 0.06055 0.06378 Eigenvalues --- 0.06951 0.07563 0.08826 0.09199 0.11337 Eigenvalues --- 0.11769 0.12365 0.12886 0.15567 0.16051 Eigenvalues --- 0.18170 0.18743 0.22752 0.23837 0.26316 Eigenvalues --- 0.27448 0.29474 0.29563 0.30148 0.32318 Eigenvalues --- 0.32542 0.32927 0.34371 0.34834 0.35234 Eigenvalues --- 0.35354 0.35432 0.36383 0.36632 0.36957 Eigenvalues --- 0.37247 0.37817 0.44548 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.59257 0.57378 -0.15376 0.14706 0.13420 R19 D86 D75 D2 D1 1 -0.13048 -0.12801 -0.10524 -0.10339 -0.10319 RFO step: Lambda0=1.146771303D-07 Lambda=-4.61018981D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955684 RMS(Int)= 0.00011415 Iteration 2 RMS(Cart)= 0.00009278 RMS(Int)= 0.00005265 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61994 0.00013 0.00000 0.00052 0.00053 2.62047 R2 2.86393 -0.00007 0.00000 -0.00112 -0.00109 2.86284 R3 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R4 4.37105 -0.00022 0.00000 0.00788 0.00786 4.37891 R5 2.66004 0.00012 0.00000 0.00022 0.00024 2.66027 R6 2.05659 -0.00001 0.00000 0.00001 0.00001 2.05660 R7 2.62119 -0.00049 0.00000 -0.00076 -0.00075 2.62044 R8 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R9 2.86234 0.00000 0.00000 0.00090 0.00094 2.86329 R10 2.05818 -0.00003 0.00000 -0.00012 -0.00012 2.05806 R11 4.38407 0.00015 0.00000 -0.01180 -0.01184 4.37223 R12 2.94379 0.00013 0.00000 0.00027 0.00027 2.94406 R13 2.07005 0.00007 0.00000 -0.00007 0.00000 2.07004 R14 2.07646 0.00003 0.00000 0.00013 0.00013 2.07659 R15 2.06993 0.00002 0.00000 0.00003 0.00009 2.07002 R16 2.07673 -0.00002 0.00000 -0.00014 -0.00014 2.07660 R17 4.42792 0.00003 0.00000 0.01945 0.01949 4.44741 R18 4.47076 -0.00004 0.00000 -0.01626 -0.01623 4.45453 R19 2.62582 -0.00019 0.00000 -0.00068 -0.00068 2.62514 R20 2.03582 0.00008 0.00000 0.00001 0.00001 2.03584 R21 2.63250 0.00016 0.00000 -0.00059 -0.00064 2.63186 R22 2.03595 -0.00014 0.00000 -0.00018 -0.00018 2.03578 R23 2.63171 -0.00005 0.00000 0.00101 0.00095 2.63265 R24 2.07499 0.00003 0.00000 0.00003 0.00003 2.07502 R25 2.69099 -0.00004 0.00000 0.00109 0.00106 2.69205 R26 2.69258 -0.00003 0.00000 -0.00094 -0.00098 2.69159 R27 2.07690 -0.00015 0.00000 -0.00022 -0.00026 2.07665 A1 2.09553 -0.00003 0.00000 0.00408 0.00402 2.09955 A2 2.08138 0.00005 0.00000 -0.00043 -0.00043 2.08095 A3 1.72854 -0.00009 0.00000 -0.00164 -0.00163 1.72691 A4 2.01655 -0.00001 0.00000 0.00018 0.00019 2.01674 A5 1.64208 0.00006 0.00000 -0.00845 -0.00843 1.63365 A6 1.73752 0.00001 0.00000 0.00152 0.00152 1.73904 A7 2.06609 -0.00001 0.00000 0.00160 0.00159 2.06767 A8 2.10037 0.00000 0.00000 -0.00113 -0.00113 2.09925 A9 2.09067 0.00002 0.00000 -0.00005 -0.00004 2.09062 A10 2.06863 0.00006 0.00000 -0.00145 -0.00147 2.06716 A11 2.09069 -0.00003 0.00000 -0.00023 -0.00022 2.09047 A12 2.09841 -0.00004 0.00000 0.00115 0.00116 2.09957 A13 2.10287 0.00000 0.00000 -0.00457 -0.00463 2.09824 A14 2.07993 -0.00002 0.00000 0.00084 0.00083 2.08077 A15 1.72723 -0.00001 0.00000 0.00065 0.00066 1.72790 A16 2.01642 0.00001 0.00000 -0.00001 0.00001 2.01642 A17 1.62687 -0.00002 0.00000 0.00985 0.00986 1.63673 A18 1.74093 0.00004 0.00000 -0.00186 -0.00186 1.73907 A19 1.96600 0.00007 0.00000 0.00204 0.00192 1.96792 A20 1.90793 -0.00004 0.00000 0.00266 0.00284 1.91076 A21 1.88351 -0.00005 0.00000 -0.00442 -0.00443 1.87908 A22 1.94938 -0.00003 0.00000 -0.00024 -0.00035 1.94904 A23 1.90814 0.00000 0.00000 -0.00115 -0.00107 1.90708 A24 1.84373 0.00004 0.00000 0.00084 0.00083 1.84455 A25 1.96908 -0.00009 0.00000 -0.00159 -0.00170 1.96739 A26 1.91342 -0.00001 0.00000 -0.00313 -0.00299 1.91043 A27 1.87612 0.00007 0.00000 0.00420 0.00419 1.88031 A28 1.94815 0.00004 0.00000 0.00066 0.00058 1.94873 A29 1.90639 0.00003 0.00000 0.00099 0.00106 1.90745 A30 1.84512 -0.00003 0.00000 -0.00090 -0.00090 1.84421 A31 2.16921 -0.00005 0.00000 -0.01077 -0.01099 2.15821 A32 2.14686 -0.00004 0.00000 0.01027 0.01007 2.15693 A33 1.86430 0.00012 0.00000 -0.00025 -0.00027 1.86403 A34 1.54992 -0.00012 0.00000 -0.00642 -0.00639 1.54353 A35 1.86740 -0.00013 0.00000 -0.00232 -0.00235 1.86505 A36 2.21593 0.00000 0.00000 0.00291 0.00290 2.21883 A37 1.90180 0.00005 0.00000 0.00078 0.00077 1.90257 A38 1.99282 0.00002 0.00000 0.00196 0.00195 1.99476 A39 1.86386 -0.00006 0.00000 0.00082 0.00081 1.86467 A40 1.54112 0.00002 0.00000 0.00449 0.00453 1.54564 A41 1.86402 0.00004 0.00000 0.00239 0.00235 1.86636 A42 2.22019 0.00001 0.00000 -0.00237 -0.00237 2.21782 A43 1.90240 0.00001 0.00000 -0.00041 -0.00042 1.90198 A44 1.99585 -0.00003 0.00000 -0.00195 -0.00197 1.99388 A45 1.91629 0.00002 0.00000 -0.00027 -0.00027 1.91602 A46 1.91563 -0.00002 0.00000 0.00048 0.00047 1.91610 A47 1.91973 0.00004 0.00000 0.00034 0.00039 1.92013 A48 1.87411 0.00003 0.00000 0.00007 0.00012 1.87423 A49 1.91846 -0.00006 0.00000 -0.00015 -0.00019 1.91827 A50 1.91911 -0.00001 0.00000 -0.00049 -0.00054 1.91857 A51 1.86599 -0.00009 0.00000 -0.00009 -0.00015 1.86583 A52 1.86600 0.00001 0.00000 -0.00018 -0.00023 1.86577 A53 1.05306 0.00005 0.00000 -0.00034 -0.00031 1.05274 A54 1.80705 0.00009 0.00000 0.01510 0.01516 1.82221 A55 1.83092 0.00003 0.00000 -0.01368 -0.01362 1.81731 D1 0.60539 -0.00002 0.00000 -0.00653 -0.00654 0.59885 D2 -2.77995 0.00000 0.00000 -0.00461 -0.00462 -2.78456 D3 -2.99808 0.00000 0.00000 0.00278 0.00277 -2.99531 D4 -0.10024 0.00002 0.00000 0.00471 0.00470 -0.09554 D5 -1.14172 -0.00003 0.00000 0.00341 0.00341 -1.13830 D6 1.75613 -0.00001 0.00000 0.00534 0.00534 1.76147 D7 -0.58791 0.00006 0.00000 0.02178 0.02175 -0.56615 D8 -2.77070 0.00008 0.00000 0.02447 0.02451 -2.74619 D9 1.51487 0.00008 0.00000 0.02487 0.02486 1.53973 D10 2.99918 0.00002 0.00000 0.01301 0.01297 3.01215 D11 0.81638 0.00004 0.00000 0.01569 0.01573 0.83211 D12 -1.18123 0.00004 0.00000 0.01609 0.01608 -1.16515 D13 1.20809 -0.00002 0.00000 0.01554 0.01549 1.22358 D14 -0.97470 0.00000 0.00000 0.01823 0.01824 -0.95646 D15 -2.97232 0.00001 0.00000 0.01863 0.01860 -2.95372 D16 0.99165 -0.00005 0.00000 -0.00725 -0.00723 0.98442 D17 -1.25044 -0.00004 0.00000 -0.00792 -0.00792 -1.25836 D18 3.02628 -0.00001 0.00000 -0.00761 -0.00763 3.01865 D19 -1.12592 -0.00002 0.00000 -0.00921 -0.00917 -1.13508 D20 2.91519 -0.00001 0.00000 -0.00988 -0.00986 2.90533 D21 0.90872 0.00003 0.00000 -0.00957 -0.00956 0.89915 D22 3.11934 -0.00003 0.00000 -0.00775 -0.00773 3.11162 D23 0.87726 -0.00001 0.00000 -0.00842 -0.00842 0.86884 D24 -1.12921 0.00002 0.00000 -0.00811 -0.00812 -1.13733 D25 0.00049 0.00005 0.00000 0.00073 0.00073 0.00122 D26 2.90222 0.00001 0.00000 -0.00157 -0.00156 2.90067 D27 -2.89875 0.00003 0.00000 -0.00102 -0.00103 -2.89978 D28 0.00299 -0.00001 0.00000 -0.00332 -0.00332 -0.00033 D29 -0.59440 -0.00004 0.00000 -0.00757 -0.00756 -0.60196 D30 2.99489 -0.00003 0.00000 0.00184 0.00184 2.99673 D31 1.13576 -0.00006 0.00000 0.00337 0.00337 1.13913 D32 2.78814 0.00000 0.00000 -0.00507 -0.00506 2.78308 D33 0.09425 0.00001 0.00000 0.00434 0.00434 0.09859 D34 -1.76488 -0.00002 0.00000 0.00587 0.00586 -1.75901 D35 0.54874 0.00005 0.00000 0.02260 0.02262 0.57136 D36 2.72676 0.00004 0.00000 0.02575 0.02569 2.75245 D37 -1.55932 0.00004 0.00000 0.02576 0.02576 -1.53356 D38 -3.02508 0.00003 0.00000 0.01377 0.01381 -3.01127 D39 -0.84707 0.00002 0.00000 0.01693 0.01688 -0.83018 D40 1.15005 0.00002 0.00000 0.01694 0.01695 1.16700 D41 -1.23785 0.00006 0.00000 0.01663 0.01668 -1.22117 D42 0.94016 0.00005 0.00000 0.01978 0.01976 0.95992 D43 2.93728 0.00006 0.00000 0.01979 0.01982 2.95710 D44 -0.98117 -0.00003 0.00000 -0.00732 -0.00734 -0.98850 D45 1.26214 -0.00002 0.00000 -0.00805 -0.00805 1.25410 D46 -3.01461 -0.00003 0.00000 -0.00841 -0.00840 -3.02302 D47 1.14030 -0.00003 0.00000 -0.00974 -0.00978 1.13052 D48 -2.89958 -0.00002 0.00000 -0.01047 -0.01049 -2.91007 D49 -0.89315 -0.00004 0.00000 -0.01083 -0.01085 -0.90400 D50 -3.10794 -0.00001 0.00000 -0.00785 -0.00788 -3.11581 D51 -0.86463 0.00000 0.00000 -0.00858 -0.00858 -0.87321 D52 1.14180 -0.00002 0.00000 -0.00894 -0.00894 1.13286 D53 0.02451 0.00000 0.00000 -0.02743 -0.02743 -0.00292 D54 2.18830 -0.00006 0.00000 -0.03228 -0.03223 2.15606 D55 -2.06085 -0.00005 0.00000 -0.03237 -0.03235 -2.09320 D56 -2.13064 0.00001 0.00000 -0.03230 -0.03236 -2.16300 D57 0.03315 -0.00004 0.00000 -0.03714 -0.03716 -0.00401 D58 2.06719 -0.00003 0.00000 -0.03724 -0.03728 2.02991 D59 2.11840 -0.00003 0.00000 -0.03248 -0.03251 2.08589 D60 -2.00100 -0.00008 0.00000 -0.03732 -0.03731 -2.03831 D61 0.03304 -0.00007 0.00000 -0.03742 -0.03742 -0.00438 D62 -1.79132 0.00000 0.00000 0.02269 0.02269 -1.76863 D63 0.39634 0.00005 0.00000 0.02711 0.02701 0.42336 D64 2.46922 0.00006 0.00000 0.02611 0.02604 2.49526 D65 1.75584 -0.00009 0.00000 0.01920 0.01919 1.77503 D66 -0.43898 0.00001 0.00000 0.02312 0.02319 -0.41579 D67 -2.50992 -0.00003 0.00000 0.02211 0.02215 -2.48777 D68 -0.44231 -0.00004 0.00000 -0.01267 -0.01261 -0.45492 D69 1.29661 -0.00005 0.00000 -0.03669 -0.03664 1.25997 D70 0.46019 0.00001 0.00000 -0.00862 -0.00866 0.45153 D71 -1.23810 -0.00009 0.00000 -0.03357 -0.03361 -1.27171 D72 -0.00433 -0.00004 0.00000 0.00633 0.00634 0.00201 D73 -1.76648 -0.00002 0.00000 0.00073 0.00071 -1.76577 D74 2.00344 -0.00001 0.00000 0.00935 0.00930 2.01273 D75 1.76798 -0.00010 0.00000 -0.00110 -0.00107 1.76690 D76 0.00583 -0.00008 0.00000 -0.00670 -0.00671 -0.00088 D77 -2.50744 -0.00007 0.00000 0.00192 0.00188 -2.50555 D78 -2.01599 0.00003 0.00000 0.00879 0.00885 -2.00715 D79 2.50504 0.00004 0.00000 0.00318 0.00321 2.50826 D80 -0.00822 0.00006 0.00000 0.01180 0.01180 0.00358 D81 -1.90607 -0.00017 0.00000 -0.00849 -0.00845 -1.91452 D82 0.10358 -0.00007 0.00000 -0.00960 -0.00961 0.09398 D83 2.69277 0.00003 0.00000 -0.00065 -0.00063 2.69214 D84 1.91718 -0.00006 0.00000 -0.00718 -0.00721 1.90997 D85 -0.09049 -0.00002 0.00000 -0.00918 -0.00917 -0.09966 D86 -2.69239 -0.00002 0.00000 -0.00152 -0.00155 -2.69394 D87 -2.23965 0.00005 0.00000 0.00341 0.00338 -2.23627 D88 -0.15780 0.00006 0.00000 0.00388 0.00387 -0.15392 D89 1.92947 0.00003 0.00000 0.00325 0.00319 1.93266 D90 2.23516 0.00002 0.00000 0.00317 0.00320 2.23836 D91 0.15288 -0.00002 0.00000 0.00318 0.00318 0.15606 D92 -1.93398 0.00005 0.00000 0.00359 0.00364 -1.93034 D93 2.58865 0.00003 0.00000 0.01089 0.01105 2.59970 D94 -2.60479 0.00010 0.00000 0.01136 0.01121 -2.59358 D95 -1.58255 0.00004 0.00000 0.01068 0.01085 -1.57170 D96 -0.49280 0.00011 0.00000 0.01115 0.01100 -0.48180 D97 0.47706 0.00003 0.00000 0.01039 0.01056 0.48762 D98 1.56681 0.00010 0.00000 0.01086 0.01071 1.57753 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.046924 0.001800 NO RMS Displacement 0.009556 0.001200 NO Predicted change in Energy=-2.364672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201129 1.367224 0.078497 2 6 0 2.106309 0.712420 -0.742964 3 6 0 2.108487 -0.695309 -0.751224 4 6 0 1.204110 -1.361867 0.061597 5 6 0 0.820242 -0.784639 1.408906 6 6 0 0.816285 0.773260 1.417965 7 1 0 2.638557 -1.230336 -1.536822 8 1 0 2.634923 1.258414 -1.521980 9 1 0 1.092230 2.447613 -0.004973 10 1 0 1.099354 -2.441712 -0.033520 11 1 0 -0.147546 -1.193432 1.719098 12 1 0 1.547429 -1.149703 2.147471 13 1 0 -0.154911 1.173195 1.729002 14 1 0 1.538284 1.133763 2.163826 15 6 0 -0.765879 0.698528 -0.947773 16 6 0 -0.761597 -0.690594 -0.957489 17 6 0 -2.392807 -0.010775 0.456823 18 1 0 -0.526825 1.355310 -1.767592 19 1 0 -0.519082 -1.333464 -1.787218 20 1 0 -3.477961 -0.011085 0.289002 21 8 0 -1.812447 1.143328 -0.143709 22 8 0 -1.808759 -1.152389 -0.163112 23 1 0 -2.178904 -0.019388 1.534685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386693 0.000000 3 C 2.401204 1.407756 0.000000 4 C 2.729145 2.400822 1.386677 0.000000 5 C 2.558432 2.919880 2.516687 1.515185 0.000000 6 C 1.514949 2.517434 2.920935 2.559083 1.557931 7 H 3.379760 2.165133 1.088298 2.151716 3.490305 8 H 2.151542 1.088305 2.165233 3.379469 4.007146 9 H 1.089067 2.141000 3.386389 3.811704 3.538429 10 H 3.811942 3.386122 2.140881 1.089076 2.214585 11 H 3.326778 3.843681 3.382351 2.145379 1.095420 12 H 3.276506 3.483455 2.987254 2.124558 1.098886 13 H 2.144914 3.381722 3.842629 3.324713 2.210543 14 H 2.125270 2.991590 3.488288 3.280122 2.183060 15 C 2.317219 2.879514 3.200530 3.024055 3.204606 16 C 3.026578 3.199899 2.877489 2.313687 2.847961 17 C 3.867607 4.712170 4.710585 3.862572 3.439333 18 H 2.528639 2.897683 3.490403 3.704743 4.060063 19 H 3.705905 3.488378 2.895624 2.527511 3.508590 20 H 4.882410 5.724725 5.723515 4.878330 4.508561 21 O 3.030040 3.987660 4.373029 3.926546 3.613685 22 O 3.932715 4.375100 3.987431 3.028490 3.085147 23 H 3.932912 4.907777 4.905504 3.926451 3.097791 6 7 8 9 10 6 C 0.000000 7 H 4.008222 0.000000 8 H 3.490858 2.488797 0.000000 9 H 2.214577 4.273757 2.468888 0.000000 10 H 3.538783 2.469108 4.273689 4.889414 0.000000 11 H 2.210776 4.285411 4.925268 4.215053 2.486892 12 H 2.182782 3.843316 4.521784 4.216740 2.574253 13 H 1.095406 4.924026 4.284778 2.487201 4.212745 14 H 1.098887 4.527070 3.847508 2.574656 4.219598 15 C 2.847023 3.956979 3.494087 2.720430 3.765111 16 C 3.205520 3.491130 3.956466 3.767267 2.717218 17 C 3.440462 5.547664 5.550186 4.289803 4.283116 18 H 3.505781 4.093711 3.172754 2.630835 4.479827 19 H 4.061365 3.169229 4.090957 4.479874 2.631161 20 H 4.508913 6.498615 6.500664 5.197909 5.192666 21 O 3.079936 5.233209 4.657465 3.187092 4.619875 22 O 3.619225 4.655295 5.234960 4.626096 3.183751 23 H 3.100496 5.840246 5.843707 4.376866 4.367367 11 12 13 14 15 11 H 0.000000 12 H 1.748815 0.000000 13 H 2.366659 2.910143 0.000000 14 H 2.907858 2.283542 1.748581 0.000000 15 C 3.327769 4.283443 2.786344 3.896234 0.000000 16 C 2.791777 3.896557 3.325509 4.284896 1.389162 17 C 2.834292 4.436317 2.833443 4.435910 2.263381 18 H 4.335544 5.089728 3.521030 4.446325 1.077318 19 H 3.528725 4.448147 4.333563 5.092220 2.212367 20 H 3.812451 5.477673 3.810351 5.476162 3.064073 21 O 3.420876 4.668647 2.501073 4.068440 1.392720 22 O 2.510783 4.074653 3.423982 4.673738 2.264770 23 H 2.353466 3.941913 2.357236 3.942469 2.945274 16 17 18 19 20 16 C 0.000000 17 C 2.263467 0.000000 18 H 2.212941 3.208753 0.000000 19 H 1.077286 3.208750 2.688857 0.000000 20 H 3.064981 1.098054 3.847832 3.848940 0.000000 21 O 2.264905 1.424573 2.082008 3.241668 2.072159 22 O 1.393140 1.424330 3.241337 2.081772 2.072008 23 H 2.944522 1.098915 3.940075 3.939142 1.799817 21 22 23 21 O 0.000000 22 O 2.295802 0.000000 23 H 2.074417 2.074419 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 1.197441 1.364507 0.071334 2 6 0 2.111306 0.697450 -0.730416 3 6 0 2.108847 -0.710282 -0.722625 4 6 0 1.191445 -1.364594 0.085534 5 6 0 0.791552 -0.770779 1.420920 6 6 0 0.792728 0.787126 1.412195 7 1 0 2.647563 -1.255953 -1.494909 8 1 0 2.652124 1.232804 -1.508440 9 1 0 1.093311 2.444216 -0.025878 10 1 0 1.084329 -2.445113 0.001316 11 1 0 -0.181668 -1.172884 1.722745 12 1 0 1.507567 -1.129721 2.173272 13 1 0 -0.181185 1.193713 1.705616 14 1 0 1.505904 1.153800 2.163516 15 6 0 -0.757918 0.690465 -0.973532 16 6 0 -0.758190 -0.698683 -0.967381 17 6 0 -2.405857 0.002498 0.417112 18 1 0 -0.505715 1.337066 -1.797495 19 1 0 -0.506776 -1.351768 -1.786415 20 1 0 -3.488665 0.003764 0.234775 21 8 0 -1.813634 1.147789 -0.188683 22 8 0 -1.817428 -1.147999 -0.181908 23 1 0 -2.206410 0.005510 1.497772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105850 1.0125827 0.9484370 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 650.5246984620 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009200 -0.000084 0.000804 Ang= 1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488667497 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000017517 -0.000072050 -0.000148230 2 6 -0.000031561 0.000043099 0.000127903 3 6 -0.000018229 0.000034193 -0.000044299 4 6 0.000000417 0.000032088 -0.000019791 5 6 0.000094674 -0.000121201 -0.000000668 6 6 0.000016727 0.000046399 0.000002213 7 1 -0.000003701 -0.000004742 0.000004689 8 1 -0.000004862 -0.000004978 -0.000000583 9 1 0.000041552 0.000001240 0.000021212 10 1 -0.000004559 0.000005055 0.000006307 11 1 -0.000070874 -0.000011724 0.000056989 12 1 -0.000023341 -0.000028914 0.000012009 13 1 -0.000075815 0.000040761 0.000055338 14 1 0.000030086 0.000005178 -0.000026836 15 6 0.000071965 0.000112966 -0.000021390 16 6 -0.000148621 -0.000045712 -0.000067884 17 6 -0.000035112 -0.000005840 0.000056880 18 1 0.000024884 -0.000016601 0.000042704 19 1 0.000024793 -0.000004778 -0.000012349 20 1 -0.000011386 -0.000013700 -0.000023629 21 8 -0.000073154 0.000003438 0.000005044 22 8 0.000122874 -0.000020449 0.000152585 23 1 0.000090757 0.000026273 -0.000178213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178213 RMS 0.000059348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103807 RMS 0.000022910 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04012 0.00097 0.00118 0.00194 0.00444 Eigenvalues --- 0.00470 0.01362 0.01443 0.01568 0.01594 Eigenvalues --- 0.01912 0.02036 0.02145 0.02418 0.02442 Eigenvalues --- 0.02714 0.02958 0.03179 0.03270 0.03734 Eigenvalues --- 0.03975 0.04283 0.04678 0.04696 0.04968 Eigenvalues --- 0.05044 0.05235 0.05739 0.06055 0.06378 Eigenvalues --- 0.06951 0.07563 0.08825 0.09199 0.11337 Eigenvalues --- 0.11769 0.12367 0.12887 0.15567 0.16052 Eigenvalues --- 0.18174 0.18743 0.22753 0.23838 0.26316 Eigenvalues --- 0.27450 0.29476 0.29564 0.30148 0.32318 Eigenvalues --- 0.32542 0.32927 0.34372 0.34834 0.35234 Eigenvalues --- 0.35354 0.35432 0.36383 0.36632 0.36957 Eigenvalues --- 0.37247 0.37818 0.44548 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.59113 0.57455 -0.15485 0.14754 0.13435 R19 D86 D75 D2 D1 1 -0.13066 -0.12764 -0.10622 -0.10344 -0.10322 RFO step: Lambda0=2.899834470D-10 Lambda=-2.93979493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172994 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62047 -0.00010 0.00000 -0.00022 -0.00022 2.62025 R2 2.86284 0.00001 0.00000 0.00036 0.00035 2.86319 R3 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R4 4.37891 -0.00001 0.00000 -0.00144 -0.00144 4.37747 R5 2.66027 0.00000 0.00000 -0.00008 -0.00008 2.66019 R6 2.05660 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62044 0.00001 0.00000 -0.00010 -0.00010 2.62034 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R9 2.86329 -0.00001 0.00000 -0.00010 -0.00010 2.86318 R10 2.05806 -0.00001 0.00000 -0.00001 -0.00001 2.05804 R11 4.37223 -0.00002 0.00000 0.00225 0.00225 4.37449 R12 2.94406 0.00008 0.00000 0.00060 0.00059 2.94465 R13 2.07004 0.00003 0.00000 0.00024 0.00025 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R15 2.07002 0.00007 0.00000 0.00033 0.00033 2.07034 R16 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R17 4.44741 -0.00001 0.00000 -0.00428 -0.00428 4.44313 R18 4.45453 -0.00001 0.00000 -0.01256 -0.01256 4.44197 R19 2.62514 0.00006 0.00000 0.00022 0.00022 2.62536 R20 2.03584 -0.00004 0.00000 -0.00011 -0.00011 2.03572 R21 2.63186 0.00002 0.00000 0.00023 0.00023 2.63209 R22 2.03578 0.00002 0.00000 0.00001 0.00001 2.03579 R23 2.63265 -0.00001 0.00000 -0.00036 -0.00036 2.63229 R24 2.07502 0.00001 0.00000 -0.00010 -0.00010 2.07492 R25 2.69205 0.00000 0.00000 -0.00032 -0.00032 2.69174 R26 2.69159 0.00000 0.00000 0.00022 0.00022 2.69182 R27 2.07665 -0.00010 0.00000 -0.00055 -0.00054 2.07610 A1 2.09955 0.00000 0.00000 -0.00057 -0.00057 2.09898 A2 2.08095 0.00000 0.00000 -0.00016 -0.00016 2.08079 A3 1.72691 0.00001 0.00000 0.00010 0.00010 1.72700 A4 2.01674 -0.00001 0.00000 -0.00021 -0.00021 2.01653 A5 1.63365 0.00000 0.00000 0.00177 0.00176 1.63541 A6 1.73904 0.00001 0.00000 0.00031 0.00031 1.73935 A7 2.06767 0.00002 0.00000 -0.00014 -0.00014 2.06753 A8 2.09925 -0.00001 0.00000 0.00007 0.00007 2.09932 A9 2.09062 -0.00001 0.00000 -0.00013 -0.00013 2.09049 A10 2.06716 0.00000 0.00000 0.00017 0.00017 2.06732 A11 2.09047 0.00001 0.00000 0.00009 0.00009 2.09056 A12 2.09957 0.00000 0.00000 -0.00015 -0.00015 2.09942 A13 2.09824 0.00000 0.00000 0.00042 0.00041 2.09866 A14 2.08077 0.00001 0.00000 0.00003 0.00003 2.08080 A15 1.72790 -0.00001 0.00000 -0.00031 -0.00031 1.72759 A16 2.01642 -0.00002 0.00000 -0.00005 -0.00005 2.01638 A17 1.63673 0.00001 0.00000 -0.00054 -0.00054 1.63619 A18 1.73907 -0.00001 0.00000 -0.00006 -0.00005 1.73902 A19 1.96792 -0.00003 0.00000 -0.00035 -0.00035 1.96757 A20 1.91076 0.00001 0.00000 0.00015 0.00015 1.91091 A21 1.87908 0.00002 0.00000 0.00032 0.00032 1.87940 A22 1.94904 0.00000 0.00000 0.00001 0.00001 1.94904 A23 1.90708 0.00001 0.00000 0.00013 0.00013 1.90721 A24 1.84455 -0.00001 0.00000 -0.00024 -0.00024 1.84431 A25 1.96739 0.00000 0.00000 0.00002 0.00002 1.96741 A26 1.91043 -0.00001 0.00000 0.00047 0.00047 1.91089 A27 1.88031 -0.00001 0.00000 -0.00068 -0.00068 1.87963 A28 1.94873 0.00001 0.00000 0.00030 0.00030 1.94902 A29 1.90745 -0.00001 0.00000 -0.00014 -0.00014 1.90731 A30 1.84421 0.00001 0.00000 -0.00001 -0.00001 1.84421 A31 2.15821 -0.00002 0.00000 -0.00289 -0.00289 2.15532 A32 2.15693 -0.00004 0.00000 -0.00096 -0.00096 2.15597 A33 1.86403 -0.00001 0.00000 0.00000 0.00000 1.86403 A34 1.54353 0.00000 0.00000 0.00050 0.00050 1.54403 A35 1.86505 0.00003 0.00000 0.00088 0.00088 1.86593 A36 2.21883 0.00001 0.00000 -0.00026 -0.00026 2.21857 A37 1.90257 -0.00002 0.00000 -0.00026 -0.00027 1.90230 A38 1.99476 0.00001 0.00000 -0.00028 -0.00028 1.99449 A39 1.86467 0.00000 0.00000 -0.00016 -0.00016 1.86451 A40 1.54564 -0.00001 0.00000 -0.00079 -0.00079 1.54485 A41 1.86636 -0.00003 0.00000 -0.00083 -0.00083 1.86553 A42 2.21782 -0.00001 0.00000 0.00039 0.00039 2.21821 A43 1.90198 0.00002 0.00000 0.00023 0.00023 1.90221 A44 1.99388 0.00001 0.00000 0.00045 0.00045 1.99433 A45 1.91602 -0.00001 0.00000 0.00013 0.00013 1.91615 A46 1.91610 0.00000 0.00000 0.00010 0.00010 1.91621 A47 1.92013 0.00002 0.00000 0.00088 0.00088 1.92101 A48 1.87423 0.00004 0.00000 0.00010 0.00010 1.87433 A49 1.91827 -0.00002 0.00000 -0.00051 -0.00051 1.91777 A50 1.91857 -0.00003 0.00000 -0.00073 -0.00074 1.91784 A51 1.86583 -0.00001 0.00000 -0.00033 -0.00033 1.86550 A52 1.86577 -0.00002 0.00000 -0.00031 -0.00031 1.86546 A53 1.05274 0.00004 0.00000 0.00256 0.00256 1.05531 A54 1.82221 0.00003 0.00000 0.00168 0.00166 1.82388 A55 1.81731 0.00004 0.00000 0.00661 0.00661 1.82392 D1 0.59885 0.00002 0.00000 0.00166 0.00166 0.60051 D2 -2.78456 0.00001 0.00000 0.00071 0.00070 -2.78386 D3 -2.99531 -0.00001 0.00000 -0.00072 -0.00072 -2.99603 D4 -0.09554 -0.00002 0.00000 -0.00168 -0.00168 -0.09721 D5 -1.13830 0.00001 0.00000 -0.00035 -0.00034 -1.13865 D6 1.76147 0.00000 0.00000 -0.00130 -0.00130 1.76017 D7 -0.56615 0.00000 0.00000 -0.00226 -0.00226 -0.56841 D8 -2.74619 -0.00001 0.00000 -0.00302 -0.00302 -2.74921 D9 1.53973 -0.00001 0.00000 -0.00289 -0.00288 1.53685 D10 3.01215 0.00002 0.00000 0.00002 0.00002 3.01217 D11 0.83211 0.00001 0.00000 -0.00074 -0.00074 0.83137 D12 -1.16515 0.00001 0.00000 -0.00061 -0.00061 -1.16576 D13 1.22358 0.00001 0.00000 -0.00118 -0.00118 1.22240 D14 -0.95646 0.00000 0.00000 -0.00193 -0.00193 -0.95839 D15 -2.95372 0.00000 0.00000 -0.00180 -0.00180 -2.95552 D16 0.98442 0.00000 0.00000 0.00200 0.00200 0.98642 D17 -1.25836 0.00000 0.00000 0.00210 0.00210 -1.25626 D18 3.01865 -0.00002 0.00000 0.00213 0.00213 3.02078 D19 -1.13508 0.00000 0.00000 0.00218 0.00218 -1.13290 D20 2.90533 0.00000 0.00000 0.00227 0.00227 2.90760 D21 0.89915 -0.00002 0.00000 0.00231 0.00230 0.90146 D22 3.11162 0.00000 0.00000 0.00196 0.00196 3.11357 D23 0.86884 0.00000 0.00000 0.00205 0.00205 0.87089 D24 -1.13733 -0.00001 0.00000 0.00208 0.00208 -1.13525 D25 0.00122 -0.00002 0.00000 -0.00099 -0.00099 0.00023 D26 2.90067 -0.00001 0.00000 -0.00054 -0.00054 2.90013 D27 -2.89978 -0.00001 0.00000 -0.00007 -0.00007 -2.89984 D28 -0.00033 0.00000 0.00000 0.00038 0.00038 0.00005 D29 -0.60196 0.00000 0.00000 0.00070 0.00070 -0.60126 D30 2.99673 0.00000 0.00000 -0.00027 -0.00027 2.99646 D31 1.13913 0.00001 0.00000 -0.00003 -0.00003 1.13910 D32 2.78308 -0.00001 0.00000 0.00021 0.00021 2.78330 D33 0.09859 -0.00001 0.00000 -0.00076 -0.00076 0.09783 D34 -1.75901 0.00000 0.00000 -0.00051 -0.00051 -1.75953 D35 0.57136 0.00000 0.00000 -0.00146 -0.00146 0.56990 D36 2.75245 -0.00002 0.00000 -0.00158 -0.00159 2.75086 D37 -1.53356 -0.00001 0.00000 -0.00162 -0.00162 -1.53518 D38 -3.01127 0.00000 0.00000 -0.00051 -0.00051 -3.01178 D39 -0.83018 -0.00001 0.00000 -0.00063 -0.00063 -0.83082 D40 1.16700 -0.00001 0.00000 -0.00067 -0.00067 1.16633 D41 -1.22117 0.00000 0.00000 -0.00085 -0.00085 -1.22202 D42 0.95992 -0.00002 0.00000 -0.00098 -0.00098 0.95894 D43 2.95710 -0.00001 0.00000 -0.00101 -0.00101 2.95609 D44 -0.98850 0.00002 0.00000 0.00187 0.00187 -0.98663 D45 1.25410 0.00001 0.00000 0.00196 0.00196 1.25606 D46 -3.02302 0.00001 0.00000 0.00209 0.00209 -3.02093 D47 1.13052 0.00002 0.00000 0.00212 0.00212 1.13264 D48 -2.91007 0.00001 0.00000 0.00221 0.00221 -2.90786 D49 -0.90400 0.00002 0.00000 0.00234 0.00234 -0.90166 D50 -3.11581 0.00001 0.00000 0.00194 0.00194 -3.11387 D51 -0.87321 0.00000 0.00000 0.00203 0.00203 -0.87118 D52 1.13286 0.00000 0.00000 0.00216 0.00216 1.13502 D53 -0.00292 -0.00001 0.00000 0.00206 0.00206 -0.00086 D54 2.15606 -0.00001 0.00000 0.00292 0.00292 2.15899 D55 -2.09320 0.00001 0.00000 0.00300 0.00300 -2.09020 D56 -2.16300 0.00001 0.00000 0.00212 0.00212 -2.16088 D57 -0.00401 0.00000 0.00000 0.00298 0.00298 -0.00103 D58 2.02991 0.00002 0.00000 0.00306 0.00306 2.03297 D59 2.08589 0.00001 0.00000 0.00233 0.00233 2.08822 D60 -2.03831 0.00000 0.00000 0.00319 0.00319 -2.03512 D61 -0.00438 0.00002 0.00000 0.00327 0.00327 -0.00111 D62 -1.76863 0.00005 0.00000 -0.00192 -0.00192 -1.77055 D63 0.42336 0.00001 0.00000 -0.00226 -0.00225 0.42110 D64 2.49526 0.00003 0.00000 -0.00224 -0.00224 2.49302 D65 1.77503 -0.00001 0.00000 -0.00338 -0.00338 1.77165 D66 -0.41579 -0.00001 0.00000 -0.00397 -0.00397 -0.41975 D67 -2.48777 -0.00002 0.00000 -0.00395 -0.00395 -2.49171 D68 -0.45492 -0.00002 0.00000 0.00014 0.00014 -0.45478 D69 1.25997 0.00001 0.00000 0.00739 0.00739 1.26736 D70 0.45153 0.00002 0.00000 0.00268 0.00269 0.45422 D71 -1.27171 -0.00001 0.00000 0.00386 0.00386 -1.26785 D72 0.00201 0.00000 0.00000 -0.00197 -0.00197 0.00004 D73 -1.76577 0.00002 0.00000 -0.00096 -0.00096 -1.76673 D74 2.01273 -0.00003 0.00000 -0.00290 -0.00290 2.00983 D75 1.76690 -0.00001 0.00000 -0.00142 -0.00142 1.76549 D76 -0.00088 0.00001 0.00000 -0.00041 -0.00041 -0.00128 D77 -2.50555 -0.00004 0.00000 -0.00235 -0.00235 -2.50791 D78 -2.00715 -0.00002 0.00000 -0.00287 -0.00287 -2.01002 D79 2.50826 0.00000 0.00000 -0.00186 -0.00186 2.50640 D80 0.00358 -0.00005 0.00000 -0.00381 -0.00381 -0.00023 D81 -1.91452 0.00003 0.00000 0.00464 0.00464 -1.90988 D82 0.09398 0.00002 0.00000 0.00497 0.00497 0.09895 D83 2.69214 0.00001 0.00000 0.00373 0.00373 2.69587 D84 1.90997 0.00005 0.00000 0.00058 0.00058 1.91055 D85 -0.09966 0.00006 0.00000 0.00108 0.00108 -0.09858 D86 -2.69394 0.00002 0.00000 -0.00057 -0.00058 -2.69451 D87 -2.23627 0.00000 0.00000 -0.00453 -0.00453 -2.24080 D88 -0.15392 0.00001 0.00000 -0.00428 -0.00428 -0.15820 D89 1.93266 -0.00001 0.00000 -0.00539 -0.00539 1.92727 D90 2.23836 -0.00003 0.00000 0.00228 0.00228 2.24063 D91 0.15606 -0.00004 0.00000 0.00200 0.00200 0.15806 D92 -1.93034 -0.00002 0.00000 0.00297 0.00297 -1.92737 D93 2.59970 -0.00005 0.00000 -0.00528 -0.00529 2.59441 D94 -2.59358 0.00000 0.00000 -0.00131 -0.00131 -2.59489 D95 -1.57170 -0.00006 0.00000 -0.00488 -0.00488 -1.57658 D96 -0.48180 -0.00001 0.00000 -0.00091 -0.00090 -0.48270 D97 0.48762 -0.00004 0.00000 -0.00551 -0.00551 0.48211 D98 1.57753 0.00001 0.00000 -0.00153 -0.00153 1.57600 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.001730 0.001200 NO Predicted change in Energy=-1.469631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199218 1.366913 0.078705 2 6 0 2.105495 0.713208 -0.742222 3 6 0 2.108568 -0.694474 -0.750987 4 6 0 1.204854 -1.362074 0.061622 5 6 0 0.819692 -0.785825 1.408920 6 6 0 0.815797 0.772384 1.418540 7 1 0 2.639188 -1.228962 -1.536581 8 1 0 2.633737 1.259694 -1.521141 9 1 0 1.090199 2.447350 -0.004015 10 1 0 1.100694 -2.441914 -0.034139 11 1 0 -0.148540 -1.194742 1.718022 12 1 0 1.545927 -1.151327 2.148203 13 1 0 -0.154812 1.172602 1.731649 14 1 0 1.539373 1.132453 2.163089 15 6 0 -0.765875 0.698206 -0.949508 16 6 0 -0.762157 -0.691044 -0.957814 17 6 0 -2.391782 -0.009069 0.456782 18 1 0 -0.525733 1.353801 -1.769883 19 1 0 -0.519523 -1.335192 -1.786523 20 1 0 -3.477370 -0.011004 0.292174 21 8 0 -1.814373 1.143945 -0.148271 22 8 0 -1.808162 -1.151852 -0.161675 23 1 0 -2.173797 -0.014715 1.533551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386574 0.000000 3 C 2.400963 1.407713 0.000000 4 C 2.729046 2.400857 1.386623 0.000000 5 C 2.558865 2.920240 2.516892 1.515132 0.000000 6 C 1.515135 2.517085 2.920578 2.559004 1.558244 7 H 3.379531 2.165147 1.088298 2.151577 3.490402 8 H 2.151476 1.088302 2.165112 3.379425 4.007514 9 H 1.089070 2.140800 3.386163 3.811714 3.538783 10 H 3.811771 3.386119 2.140848 1.089070 2.214500 11 H 3.326542 3.843663 3.382427 2.145538 1.095550 12 H 3.277889 3.484848 2.988408 2.124750 1.098885 13 H 2.145548 3.382316 3.843481 3.325998 2.211164 14 H 2.124932 2.989497 3.486185 3.278831 2.183233 15 C 2.316458 2.878881 3.200218 3.025047 3.206018 16 C 3.025979 3.200286 2.878168 2.314879 2.848273 17 C 3.864136 4.710073 4.709739 3.862974 3.438529 18 H 2.528420 2.896516 3.489000 3.704770 4.061152 19 H 3.706011 3.489588 2.896501 2.527813 3.508013 20 H 4.880030 5.723882 5.723462 4.878705 4.506907 21 O 3.030341 3.987941 4.374074 3.929367 3.617618 22 O 3.930178 4.374037 3.987137 3.028585 3.083239 23 H 3.924627 4.901158 4.901004 3.923931 3.093722 6 7 8 9 10 6 C 0.000000 7 H 4.007852 0.000000 8 H 3.490574 2.488710 0.000000 9 H 2.214605 4.273569 2.468746 0.000000 10 H 3.538807 2.468916 4.273558 4.889368 0.000000 11 H 2.211158 4.285444 4.925190 4.214821 2.487185 12 H 2.183154 3.844331 4.523322 4.217844 2.574192 13 H 1.095579 4.924964 4.285351 2.487482 4.214146 14 H 1.098893 4.524758 3.845436 2.574306 4.218572 15 C 2.848656 3.956398 3.492763 2.720013 3.765944 16 C 3.206028 3.491915 3.956616 3.767024 2.718260 17 C 3.438635 5.547277 5.547772 4.286085 4.284521 18 H 3.507676 4.091676 3.170643 2.631611 4.479455 19 H 4.061698 3.170364 4.092299 4.480643 2.630739 20 H 4.507070 6.499234 6.499877 5.195567 5.193695 21 O 3.083951 5.233765 4.656592 3.186882 4.622665 22 O 3.617310 4.655667 5.233944 4.623809 3.184646 23 H 3.093610 5.836516 5.836749 4.368013 4.367062 11 12 13 14 15 11 H 0.000000 12 H 1.748759 0.000000 13 H 2.367391 2.909755 0.000000 14 H 2.909119 2.283838 1.748718 0.000000 15 C 3.328674 4.284975 2.790528 3.897563 0.000000 16 C 2.791117 3.896980 3.327950 4.285116 1.389280 17 C 2.833493 4.435223 2.832961 4.434922 2.263065 18 H 4.336222 5.091054 3.525782 4.447688 1.077259 19 H 3.526924 4.447691 4.335848 5.091931 2.212689 20 H 3.809907 5.475280 3.809515 5.474991 3.065445 21 O 3.424545 4.672653 2.507801 4.073099 1.392843 22 O 2.507877 4.072524 3.423643 4.672106 2.264898 23 H 2.351204 3.937769 2.350588 3.936996 2.942122 16 17 18 19 20 16 C 0.000000 17 C 2.263150 0.000000 18 H 2.212858 3.208986 0.000000 19 H 1.077292 3.208797 2.689051 0.000000 20 H 3.065502 1.097998 3.850575 3.850106 0.000000 21 O 2.264885 1.424406 2.081888 3.241393 2.072066 22 O 1.392950 1.424449 3.241798 2.081907 2.072141 23 H 2.942286 1.098627 3.937210 3.937407 1.800093 21 22 23 21 O 0.000000 22 O 2.295845 0.000000 23 H 2.073693 2.073779 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 1.194881 1.364576 0.077761 2 6 0 2.109874 0.703130 -0.727141 3 6 0 2.109294 -0.704582 -0.726638 4 6 0 1.193436 -1.364470 0.078642 5 6 0 0.792546 -0.778360 1.417069 6 6 0 0.792697 0.779884 1.416423 7 1 0 2.648526 -1.245608 -1.501822 8 1 0 2.649535 1.243101 -1.502769 9 1 0 1.089824 2.444723 -0.013436 10 1 0 1.087626 -2.444644 -0.011370 11 1 0 -0.180665 -1.182721 1.716368 12 1 0 1.508247 -1.140862 2.168010 13 1 0 -0.180779 1.184669 1.714394 14 1 0 1.507612 1.142976 2.167839 15 6 0 -0.758627 0.694202 -0.971231 16 6 0 -0.758519 -0.695078 -0.970382 17 6 0 -2.404346 0.000422 0.418640 18 1 0 -0.506217 1.343752 -1.792731 19 1 0 -0.506986 -1.345300 -1.791662 20 1 0 -3.487731 0.000215 0.240101 21 8 0 -1.816132 1.147925 -0.186484 22 8 0 -1.815891 -1.147919 -0.184756 23 1 0 -2.200222 0.001307 1.498137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100241 1.0126369 0.9485954 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 650.5180496599 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002307 -0.000157 -0.000368 Ang= -0.27 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) = -500.488668919 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000038421 0.000000495 0.000005186 2 6 0.000008074 0.000019930 -0.000005718 3 6 0.000004062 -0.000017510 -0.000008455 4 6 -0.000013170 -0.000006131 -0.000002984 5 6 -0.000002074 0.000016694 0.000007891 6 6 -0.000017410 -0.000010493 -0.000023569 7 1 -0.000000349 0.000000401 0.000000506 8 1 0.000003765 0.000002450 0.000003762 9 1 0.000001102 -0.000000623 0.000006684 10 1 0.000002292 -0.000000397 0.000001063 11 1 -0.000004354 0.000018161 0.000005847 12 1 -0.000002462 -0.000003920 -0.000000526 13 1 0.000009808 -0.000015568 -0.000001635 14 1 0.000004060 -0.000004697 -0.000005807 15 6 -0.000008887 -0.000037777 -0.000019975 16 6 0.000000941 0.000019351 0.000004134 17 6 0.000018862 -0.000017792 0.000000571 18 1 0.000012602 0.000002456 -0.000003956 19 1 0.000026359 -0.000004625 0.000011095 20 1 0.000000200 -0.000000317 0.000002227 21 8 0.000014719 0.000029155 0.000010316 22 8 -0.000010564 0.000018907 -0.000013389 23 1 -0.000009157 -0.000008150 0.000026734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038421 RMS 0.000012918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018866 RMS 0.000005991 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04011 0.00080 0.00110 0.00199 0.00457 Eigenvalues --- 0.00479 0.01362 0.01444 0.01568 0.01597 Eigenvalues --- 0.01895 0.02041 0.02155 0.02416 0.02447 Eigenvalues --- 0.02712 0.02956 0.03179 0.03260 0.03734 Eigenvalues --- 0.03973 0.04282 0.04677 0.04707 0.04966 Eigenvalues --- 0.05044 0.05232 0.05740 0.06059 0.06377 Eigenvalues --- 0.06952 0.07564 0.08825 0.09200 0.11337 Eigenvalues --- 0.11769 0.12366 0.12888 0.15568 0.16052 Eigenvalues --- 0.18183 0.18745 0.22755 0.23839 0.26318 Eigenvalues --- 0.27451 0.29477 0.29567 0.30151 0.32318 Eigenvalues --- 0.32542 0.32927 0.34371 0.34834 0.35233 Eigenvalues --- 0.35354 0.35432 0.36383 0.36633 0.36957 Eigenvalues --- 0.37247 0.37818 0.44547 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.59120 0.57389 -0.15461 0.14854 0.13308 R19 D86 D75 D1 D2 1 -0.13065 -0.12734 -0.10570 -0.10352 -0.10351 RFO step: Lambda0=3.817022070D-09 Lambda=-1.73182654D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049209 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62025 0.00001 0.00000 0.00005 0.00005 2.62029 R2 2.86319 -0.00001 0.00000 -0.00002 -0.00002 2.86317 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 4.37747 -0.00002 0.00000 -0.00187 -0.00187 4.37560 R5 2.66019 0.00002 0.00000 0.00008 0.00008 2.66028 R6 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R7 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R8 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.86318 0.00001 0.00000 -0.00002 -0.00002 2.86316 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R11 4.37449 -0.00001 0.00000 0.00198 0.00198 4.37647 R12 2.94465 -0.00001 0.00000 -0.00012 -0.00012 2.94453 R13 2.07029 0.00000 0.00000 0.00001 0.00001 2.07029 R14 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R15 2.07034 -0.00001 0.00000 -0.00007 -0.00007 2.07028 R16 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R17 4.44313 -0.00001 0.00000 -0.00304 -0.00304 4.44009 R18 4.44197 -0.00001 0.00000 -0.00110 -0.00110 4.44087 R19 2.62536 -0.00002 0.00000 -0.00012 -0.00012 2.62523 R20 2.03572 0.00001 0.00000 0.00003 0.00003 2.03575 R21 2.63209 0.00001 0.00000 0.00014 0.00014 2.63223 R22 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03574 R23 2.63229 0.00000 0.00000 -0.00012 -0.00012 2.63218 R24 2.07492 0.00000 0.00000 -0.00002 -0.00002 2.07490 R25 2.69174 0.00001 0.00000 0.00006 0.00006 2.69180 R26 2.69182 -0.00001 0.00000 -0.00004 -0.00004 2.69178 R27 2.07610 0.00001 0.00000 0.00009 0.00009 2.07619 A1 2.09898 0.00000 0.00000 -0.00026 -0.00026 2.09872 A2 2.08079 0.00000 0.00000 0.00004 0.00004 2.08084 A3 1.72700 0.00000 0.00000 0.00039 0.00039 1.72739 A4 2.01653 0.00000 0.00000 -0.00011 -0.00011 2.01641 A5 1.63541 0.00000 0.00000 0.00052 0.00052 1.63592 A6 1.73935 0.00000 0.00000 -0.00017 -0.00017 1.73918 A7 2.06753 0.00000 0.00000 -0.00015 -0.00015 2.06738 A8 2.09932 0.00000 0.00000 0.00008 0.00008 2.09940 A9 2.09049 0.00000 0.00000 0.00004 0.00004 2.09054 A10 2.06732 -0.00001 0.00000 0.00013 0.00013 2.06746 A11 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09052 A12 2.09942 0.00000 0.00000 -0.00006 -0.00006 2.09936 A13 2.09866 0.00000 0.00000 0.00021 0.00021 2.09887 A14 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A15 1.72759 0.00000 0.00000 -0.00036 -0.00036 1.72723 A16 2.01638 0.00000 0.00000 0.00009 0.00009 2.01647 A17 1.63619 0.00000 0.00000 -0.00059 -0.00059 1.63560 A18 1.73902 0.00000 0.00000 0.00026 0.00026 1.73928 A19 1.96757 0.00000 0.00000 -0.00009 -0.00009 1.96748 A20 1.91091 0.00001 0.00000 0.00003 0.00003 1.91094 A21 1.87940 0.00000 0.00000 0.00015 0.00015 1.87955 A22 1.94904 0.00000 0.00000 -0.00011 -0.00011 1.94893 A23 1.90721 0.00001 0.00000 0.00009 0.00009 1.90730 A24 1.84431 0.00000 0.00000 -0.00005 -0.00005 1.84426 A25 1.96741 0.00001 0.00000 0.00016 0.00016 1.96757 A26 1.91089 0.00000 0.00000 0.00014 0.00014 1.91103 A27 1.87963 -0.00001 0.00000 -0.00023 -0.00023 1.87940 A28 1.94902 0.00000 0.00000 -0.00011 -0.00011 1.94891 A29 1.90731 0.00000 0.00000 -0.00005 -0.00005 1.90725 A30 1.84421 0.00000 0.00000 0.00009 0.00009 1.84430 A31 2.15532 0.00001 0.00000 0.00052 0.00052 2.15583 A32 2.15597 0.00001 0.00000 -0.00054 -0.00054 2.15543 A33 1.86403 0.00000 0.00000 0.00031 0.00031 1.86435 A34 1.54403 0.00000 0.00000 0.00027 0.00027 1.54430 A35 1.86593 -0.00001 0.00000 -0.00037 -0.00037 1.86556 A36 2.21857 0.00000 0.00000 -0.00010 -0.00010 2.21847 A37 1.90230 0.00001 0.00000 -0.00004 -0.00004 1.90226 A38 1.99449 0.00000 0.00000 -0.00003 -0.00003 1.99446 A39 1.86451 0.00001 0.00000 -0.00028 -0.00028 1.86423 A40 1.54485 -0.00001 0.00000 -0.00082 -0.00082 1.54403 A41 1.86553 0.00000 0.00000 0.00012 0.00012 1.86566 A42 2.21821 0.00000 0.00000 0.00039 0.00039 2.21860 A43 1.90221 -0.00001 0.00000 0.00007 0.00007 1.90228 A44 1.99433 0.00000 0.00000 0.00018 0.00018 1.99451 A45 1.91615 0.00000 0.00000 0.00001 0.00001 1.91617 A46 1.91621 0.00000 0.00000 -0.00007 -0.00007 1.91614 A47 1.92101 -0.00001 0.00000 -0.00009 -0.00009 1.92092 A48 1.87433 -0.00001 0.00000 -0.00004 -0.00004 1.87430 A49 1.91777 0.00001 0.00000 0.00012 0.00012 1.91788 A50 1.91784 0.00001 0.00000 0.00007 0.00007 1.91791 A51 1.86550 0.00000 0.00000 -0.00008 -0.00008 1.86542 A52 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A53 1.05531 -0.00001 0.00000 0.00039 0.00039 1.05570 A54 1.82388 -0.00001 0.00000 0.00020 0.00020 1.82407 A55 1.82392 -0.00001 0.00000 0.00036 0.00036 1.82428 D1 0.60051 0.00000 0.00000 0.00049 0.00049 0.60100 D2 -2.78386 0.00000 0.00000 0.00040 0.00040 -2.78346 D3 -2.99603 0.00000 0.00000 -0.00035 -0.00035 -2.99638 D4 -0.09721 0.00000 0.00000 -0.00044 -0.00044 -0.09766 D5 -1.13865 0.00000 0.00000 -0.00029 -0.00029 -1.13894 D6 1.76017 0.00000 0.00000 -0.00039 -0.00039 1.75978 D7 -0.56841 0.00000 0.00000 -0.00111 -0.00111 -0.56952 D8 -2.74921 -0.00001 0.00000 -0.00118 -0.00118 -2.75039 D9 1.53685 0.00000 0.00000 -0.00123 -0.00123 1.53561 D10 3.01217 0.00000 0.00000 -0.00034 -0.00034 3.01183 D11 0.83137 0.00000 0.00000 -0.00041 -0.00041 0.83096 D12 -1.16576 0.00000 0.00000 -0.00046 -0.00046 -1.16622 D13 1.22240 0.00000 0.00000 -0.00039 -0.00039 1.22202 D14 -0.95839 0.00000 0.00000 -0.00046 -0.00046 -0.95885 D15 -2.95552 0.00000 0.00000 -0.00051 -0.00051 -2.95604 D16 0.98642 0.00001 0.00000 0.00017 0.00017 0.98658 D17 -1.25626 0.00000 0.00000 0.00011 0.00011 -1.25615 D18 3.02078 0.00001 0.00000 0.00009 0.00009 3.02087 D19 -1.13290 0.00001 0.00000 0.00025 0.00025 -1.13266 D20 2.90760 0.00001 0.00000 0.00019 0.00019 2.90779 D21 0.90146 0.00001 0.00000 0.00018 0.00018 0.90163 D22 3.11357 0.00000 0.00000 0.00028 0.00028 3.11385 D23 0.87089 0.00000 0.00000 0.00022 0.00022 0.87111 D24 -1.13525 0.00001 0.00000 0.00020 0.00020 -1.13505 D25 0.00023 0.00000 0.00000 -0.00028 -0.00028 -0.00004 D26 2.90013 0.00000 0.00000 -0.00012 -0.00012 2.90000 D27 -2.89984 0.00000 0.00000 -0.00018 -0.00018 -2.90003 D28 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D29 -0.60126 0.00000 0.00000 0.00053 0.00053 -0.60073 D30 2.99646 0.00000 0.00000 -0.00026 -0.00026 2.99620 D31 1.13910 0.00000 0.00000 -0.00034 -0.00034 1.13876 D32 2.78330 0.00000 0.00000 0.00037 0.00037 2.78367 D33 0.09783 0.00000 0.00000 -0.00041 -0.00041 0.09742 D34 -1.75953 0.00000 0.00000 -0.00050 -0.00050 -1.76002 D35 0.56990 0.00000 0.00000 -0.00112 -0.00112 0.56879 D36 2.75086 0.00000 0.00000 -0.00131 -0.00131 2.74955 D37 -1.53518 0.00000 0.00000 -0.00128 -0.00128 -1.53646 D38 -3.01178 0.00000 0.00000 -0.00038 -0.00038 -3.01216 D39 -0.83082 0.00000 0.00000 -0.00058 -0.00058 -0.83139 D40 1.16633 0.00000 0.00000 -0.00054 -0.00054 1.16579 D41 -1.22202 0.00001 0.00000 -0.00037 -0.00037 -1.22239 D42 0.95894 0.00001 0.00000 -0.00056 -0.00056 0.95838 D43 2.95609 0.00000 0.00000 -0.00053 -0.00053 2.95556 D44 -0.98663 0.00000 0.00000 0.00017 0.00017 -0.98646 D45 1.25606 0.00000 0.00000 0.00023 0.00023 1.25629 D46 -3.02093 0.00000 0.00000 0.00017 0.00017 -3.02076 D47 1.13264 0.00000 0.00000 0.00019 0.00019 1.13283 D48 -2.90786 0.00000 0.00000 0.00025 0.00025 -2.90760 D49 -0.90166 0.00000 0.00000 0.00019 0.00019 -0.90147 D50 -3.11387 0.00000 0.00000 0.00020 0.00020 -3.11367 D51 -0.87118 0.00000 0.00000 0.00026 0.00026 -0.87092 D52 1.13502 0.00000 0.00000 0.00020 0.00020 1.13522 D53 -0.00086 0.00000 0.00000 0.00131 0.00131 0.00045 D54 2.15899 0.00001 0.00000 0.00152 0.00152 2.16051 D55 -2.09020 0.00000 0.00000 0.00153 0.00153 -2.08867 D56 -2.16088 0.00000 0.00000 0.00143 0.00143 -2.15945 D57 -0.00103 0.00000 0.00000 0.00164 0.00164 0.00061 D58 2.03297 0.00000 0.00000 0.00165 0.00165 2.03462 D59 2.08822 0.00000 0.00000 0.00150 0.00150 2.08972 D60 -2.03512 0.00000 0.00000 0.00171 0.00171 -2.03340 D61 -0.00111 0.00000 0.00000 0.00172 0.00172 0.00061 D62 -1.77055 0.00000 0.00000 -0.00110 -0.00110 -1.77165 D63 0.42110 0.00000 0.00000 -0.00128 -0.00128 0.41982 D64 2.49302 0.00000 0.00000 -0.00127 -0.00127 2.49176 D65 1.77165 0.00001 0.00000 -0.00062 -0.00062 1.77103 D66 -0.41975 0.00000 0.00000 -0.00085 -0.00085 -0.42060 D67 -2.49171 0.00000 0.00000 -0.00078 -0.00078 -2.49249 D68 -0.45478 0.00000 0.00000 0.00061 0.00061 -0.45417 D69 1.26736 -0.00001 0.00000 0.00099 0.00099 1.26835 D70 0.45422 0.00000 0.00000 0.00029 0.00029 0.45451 D71 -1.26785 0.00000 0.00000 0.00018 0.00018 -1.26767 D72 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D73 -1.76673 0.00000 0.00000 0.00108 0.00108 -1.76565 D74 2.00983 0.00000 0.00000 -0.00004 -0.00004 2.00979 D75 1.76549 -0.00001 0.00000 0.00050 0.00050 1.76599 D76 -0.00128 0.00000 0.00000 0.00165 0.00165 0.00036 D77 -2.50791 0.00000 0.00000 0.00053 0.00053 -2.50738 D78 -2.01002 0.00001 0.00000 0.00022 0.00022 -2.00980 D79 2.50640 0.00002 0.00000 0.00137 0.00137 2.50776 D80 -0.00023 0.00001 0.00000 0.00025 0.00025 0.00002 D81 -1.90988 0.00000 0.00000 0.00000 0.00000 -1.90988 D82 0.09895 -0.00001 0.00000 0.00015 0.00015 0.09910 D83 2.69587 0.00001 0.00000 -0.00012 -0.00012 2.69576 D84 1.91055 0.00000 0.00000 -0.00078 -0.00078 1.90976 D85 -0.09858 -0.00001 0.00000 -0.00055 -0.00055 -0.09914 D86 -2.69451 -0.00002 0.00000 -0.00161 -0.00161 -2.69612 D87 -2.24080 0.00000 0.00000 -0.00039 -0.00039 -2.24120 D88 -0.15820 0.00000 0.00000 -0.00049 -0.00049 -0.15869 D89 1.92727 0.00001 0.00000 -0.00036 -0.00036 1.92691 D90 2.24063 0.00000 0.00000 0.00060 0.00060 2.24123 D91 0.15806 0.00001 0.00000 0.00064 0.00064 0.15871 D92 -1.92737 0.00000 0.00000 0.00049 0.00049 -1.92688 D93 2.59441 0.00001 0.00000 -0.00001 -0.00001 2.59440 D94 -2.59489 0.00000 0.00000 0.00049 0.00049 -2.59440 D95 -1.57658 0.00001 0.00000 0.00002 0.00002 -1.57656 D96 -0.48270 0.00000 0.00000 0.00052 0.00052 -0.48218 D97 0.48211 0.00000 0.00000 0.00009 0.00009 0.48220 D98 1.57600 -0.00001 0.00000 0.00059 0.00059 1.57658 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-8.468374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198431 1.366714 0.078343 2 6 0 2.105226 0.713339 -0.742315 3 6 0 2.108799 -0.694389 -0.750802 4 6 0 1.205428 -1.362297 0.061895 5 6 0 0.819333 -0.785988 1.408886 6 6 0 0.815686 0.772158 1.418350 7 1 0 2.639712 -1.228812 -1.536244 8 1 0 2.633379 1.259896 -1.521239 9 1 0 1.089134 2.447133 -0.004248 10 1 0 1.101577 -2.442164 -0.033910 11 1 0 -0.149283 -1.194600 1.717198 12 1 0 1.544786 -1.151634 2.148869 13 1 0 -0.154633 1.172429 1.732166 14 1 0 1.539906 1.132134 2.162309 15 6 0 -0.765712 0.698287 -0.949639 16 6 0 -0.762400 -0.690898 -0.958102 17 6 0 -2.391419 -0.008808 0.457000 18 1 0 -0.525732 1.353828 -1.770125 19 1 0 -0.519046 -1.335347 -1.786335 20 1 0 -3.477090 -0.010417 0.292996 21 8 0 -1.814010 1.144213 -0.148118 22 8 0 -1.808528 -1.151561 -0.162149 23 1 0 -2.172925 -0.014855 1.533712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400916 1.407757 0.000000 4 C 2.729070 2.400969 1.386599 0.000000 5 C 2.558942 2.920473 2.517015 1.515119 0.000000 6 C 1.515126 2.516912 2.920294 2.558861 1.558179 7 H 3.379488 2.165167 1.088300 2.151519 3.490510 8 H 2.151546 1.088299 2.165176 3.379535 4.007747 9 H 1.089069 2.140848 3.386180 3.811779 3.538759 10 H 3.811762 3.386199 2.140829 1.089071 2.214552 11 H 3.326035 3.843467 3.382331 2.145552 1.095553 12 H 3.278584 3.485851 2.989193 2.124854 1.098888 13 H 2.145613 3.382422 3.843600 3.326321 2.210999 14 H 2.124747 2.988615 3.485117 3.278080 2.183132 15 C 2.315470 2.878454 3.200296 3.025658 3.205944 16 C 3.025367 3.200269 2.878674 2.315927 2.848430 17 C 3.862960 4.709529 4.709646 3.863334 3.437880 18 H 2.527793 2.896301 3.489264 3.705475 4.061295 19 H 3.705116 3.489111 2.896329 2.527942 3.507490 20 H 4.878838 5.723455 5.723589 4.879238 4.506214 21 O 3.029124 3.987372 4.374027 3.929849 3.617241 22 O 3.929548 4.374004 3.987601 3.029610 3.083415 23 H 3.923375 4.900320 4.900401 3.923661 3.092545 6 7 8 9 10 6 C 0.000000 7 H 4.007565 0.000000 8 H 3.490427 2.488762 0.000000 9 H 2.214520 4.273626 2.468904 0.000000 10 H 3.538737 2.468823 4.273618 4.889403 0.000000 11 H 2.211021 4.285387 4.924960 4.214176 2.487457 12 H 2.183168 3.845110 4.524401 4.218371 2.574184 13 H 1.095544 4.925122 4.285476 2.487360 4.214543 14 H 1.098887 4.523598 3.844546 2.574178 4.217952 15 C 2.848447 3.956606 3.492270 2.718949 3.766664 16 C 3.205996 3.492558 3.956518 3.766332 2.719462 17 C 3.437967 5.547405 5.547219 4.284699 4.285234 18 H 3.507722 4.092037 3.170292 2.630861 4.480192 19 H 4.061169 3.170433 4.091864 4.479870 2.631055 20 H 4.506303 6.499682 6.499459 5.194065 5.194655 21 O 3.083431 5.233907 4.655976 3.185364 4.623396 22 O 3.617343 4.656279 5.233812 4.622984 3.186034 23 H 3.092651 5.836077 5.835947 4.366662 4.367107 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.367083 2.909112 0.000000 14 H 2.909497 2.283813 1.748745 0.000000 15 C 3.327916 4.285016 2.791112 3.897220 0.000000 16 C 2.790494 3.897262 3.328500 4.284977 1.389214 17 C 2.832203 4.434205 2.832769 4.434540 2.263082 18 H 4.335622 5.091453 3.526565 4.447477 1.077275 19 H 3.525801 4.447356 4.336080 5.091123 2.212820 20 H 3.808535 5.474109 3.809075 5.474486 3.065611 21 O 3.423561 4.672106 2.507946 4.072711 1.392916 22 O 2.507368 4.072532 3.424139 4.672299 2.264849 23 H 2.349594 3.935995 2.350007 3.936475 2.942084 16 17 18 19 20 16 C 0.000000 17 C 2.263065 0.000000 18 H 2.212757 3.208995 0.000000 19 H 1.077267 3.209056 2.689232 0.000000 20 H 3.065590 1.097990 3.850733 3.850854 0.000000 21 O 2.264860 1.424439 2.081948 3.241744 2.072097 22 O 1.392888 1.424427 3.241623 2.081951 2.072067 23 H 2.942066 1.098674 3.937242 3.937223 1.800068 21 22 23 21 O 0.000000 22 O 2.295823 0.000000 23 H 2.073840 2.073845 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 1.193854 1.364512 0.078490 2 6 0 2.109518 0.704170 -0.726597 3 6 0 2.109710 -0.703587 -0.726849 4 6 0 1.194297 -1.364558 0.078008 5 6 0 0.792321 -0.779454 1.416535 6 6 0 0.792415 0.778725 1.416887 7 1 0 2.649365 -1.243870 -1.502261 8 1 0 2.649010 1.244892 -1.501815 9 1 0 1.088309 2.444690 -0.011787 10 1 0 1.089011 -2.444713 -0.012845 11 1 0 -0.181194 -1.183926 1.714708 12 1 0 1.507277 -1.142509 2.167921 13 1 0 -0.180868 1.183156 1.715837 14 1 0 1.507887 1.141304 2.168014 15 6 0 -0.758541 0.694808 -0.970819 16 6 0 -0.758564 -0.694406 -0.971158 17 6 0 -2.403972 -0.000137 0.418839 18 1 0 -0.506392 1.344961 -1.791942 19 1 0 -0.506165 -1.344271 -1.792422 20 1 0 -3.487442 -0.000096 0.240866 21 8 0 -1.815963 1.147934 -0.185483 22 8 0 -1.815993 -1.147890 -0.186089 23 1 0 -2.199375 -0.000413 1.498294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100134 1.0127209 0.9486773 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 650.5300544643 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000384 0.000024 -0.000081 Ang= -0.05 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) = -500.488668988 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000002833 0.000000224 0.000000542 2 6 -0.000002896 0.000005229 0.000000054 3 6 -0.000006115 -0.000011330 0.000008716 4 6 0.000007213 0.000003663 -0.000005324 5 6 -0.000004750 -0.000002205 -0.000009377 6 6 0.000003498 0.000000545 0.000005470 7 1 0.000000801 -0.000000605 0.000001117 8 1 0.000000128 -0.000000115 0.000000668 9 1 0.000000736 0.000000007 -0.000001593 10 1 -0.000000092 0.000000575 0.000001646 11 1 0.000004193 -0.000000176 0.000002618 12 1 0.000002124 0.000000474 -0.000002143 13 1 -0.000001521 0.000001805 -0.000000547 14 1 -0.000002540 0.000001930 0.000001910 15 6 -0.000004647 0.000000946 -0.000001436 16 6 -0.000009530 0.000003636 -0.000008446 17 6 -0.000000137 0.000008175 -0.000000830 18 1 0.000007707 0.000001016 0.000003621 19 1 0.000002317 0.000001481 0.000000342 20 1 -0.000000106 0.000000700 -0.000000982 21 8 -0.000002414 -0.000004139 0.000000073 22 8 0.000004342 -0.000010991 0.000006787 23 1 -0.000001145 -0.000000846 -0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011330 RMS 0.000004116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011538 RMS 0.000001618 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04010 0.00097 0.00113 0.00200 0.00450 Eigenvalues --- 0.00480 0.01361 0.01444 0.01569 0.01597 Eigenvalues --- 0.01879 0.02042 0.02162 0.02415 0.02448 Eigenvalues --- 0.02712 0.02934 0.03180 0.03249 0.03735 Eigenvalues --- 0.03968 0.04283 0.04677 0.04709 0.04966 Eigenvalues --- 0.05043 0.05230 0.05740 0.06059 0.06377 Eigenvalues --- 0.06952 0.07564 0.08825 0.09200 0.11337 Eigenvalues --- 0.11769 0.12366 0.12889 0.15567 0.16053 Eigenvalues --- 0.18189 0.18746 0.22754 0.23839 0.26318 Eigenvalues --- 0.27451 0.29476 0.29569 0.30151 0.32317 Eigenvalues --- 0.32542 0.32927 0.34370 0.34835 0.35233 Eigenvalues --- 0.35354 0.35432 0.36383 0.36633 0.36958 Eigenvalues --- 0.37246 0.37818 0.44545 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.58697 0.57751 -0.15388 0.15065 0.13294 R19 D86 D75 D2 D1 1 -0.13081 -0.12977 -0.10485 -0.10265 -0.10243 RFO step: Lambda0=8.712042476D-10 Lambda=-1.31927332D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013978 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86317 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 4.37560 0.00000 0.00000 0.00026 0.00026 4.37586 R5 2.66028 0.00001 0.00000 0.00000 0.00000 2.66028 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62029 -0.00001 0.00000 0.00000 0.00000 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37647 0.00000 0.00000 -0.00047 -0.00047 4.37600 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44009 0.00000 0.00000 0.00102 0.00102 4.44111 R18 4.44087 0.00000 0.00000 0.00017 0.00017 4.44104 R19 2.62523 0.00000 0.00000 0.00001 0.00001 2.62524 R20 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03575 R21 2.63223 0.00000 0.00000 -0.00002 -0.00002 2.63221 R22 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63218 0.00000 0.00000 0.00002 0.00002 2.63220 R24 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R26 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R27 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 A1 2.09872 0.00000 0.00000 0.00006 0.00006 2.09877 A2 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08082 A3 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A4 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.63592 0.00000 0.00000 -0.00013 -0.00013 1.63580 A6 1.73918 0.00000 0.00000 0.00005 0.00005 1.73923 A7 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A8 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A9 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A10 2.06746 0.00000 0.00000 -0.00004 -0.00004 2.06742 A11 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A12 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A13 2.09887 0.00000 0.00000 -0.00007 -0.00007 2.09879 A14 2.08080 0.00000 0.00000 0.00001 0.00001 2.08082 A15 1.72723 0.00000 0.00000 0.00009 0.00009 1.72732 A16 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A17 1.63560 0.00000 0.00000 0.00014 0.00014 1.63574 A18 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A19 1.96748 0.00000 0.00000 0.00004 0.00004 1.96752 A20 1.91094 0.00000 0.00000 0.00004 0.00004 1.91098 A21 1.87955 0.00000 0.00000 -0.00007 -0.00007 1.87948 A22 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A23 1.90730 0.00000 0.00000 -0.00002 -0.00002 1.90728 A24 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A25 1.96757 0.00000 0.00000 -0.00005 -0.00005 1.96752 A26 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A27 1.87940 0.00000 0.00000 0.00006 0.00006 1.87946 A28 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A29 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A30 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A31 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A32 2.15543 0.00000 0.00000 0.00026 0.00026 2.15569 A33 1.86435 0.00000 0.00000 -0.00004 -0.00004 1.86431 A34 1.54430 0.00000 0.00000 -0.00014 -0.00014 1.54416 A35 1.86556 0.00000 0.00000 0.00002 0.00002 1.86558 A36 2.21847 0.00000 0.00000 0.00005 0.00005 2.21852 A37 1.90226 0.00000 0.00000 0.00001 0.00001 1.90228 A38 1.99446 0.00000 0.00000 0.00005 0.00005 1.99451 A39 1.86423 0.00000 0.00000 0.00005 0.00005 1.86428 A40 1.54403 0.00000 0.00000 0.00010 0.00010 1.54413 A41 1.86566 0.00000 0.00000 -0.00008 -0.00008 1.86558 A42 2.21860 0.00000 0.00000 -0.00006 -0.00006 2.21854 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99451 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A46 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A47 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A48 1.87430 0.00000 0.00000 0.00002 0.00002 1.87431 A49 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A51 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A52 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A53 1.05570 0.00000 0.00000 -0.00015 -0.00015 1.05555 A54 1.82407 0.00000 0.00000 -0.00012 -0.00012 1.82395 A55 1.82428 0.00000 0.00000 -0.00025 -0.00025 1.82403 D1 0.60100 0.00000 0.00000 -0.00008 -0.00008 0.60092 D2 -2.78346 0.00000 0.00000 -0.00004 -0.00004 -2.78351 D3 -2.99638 0.00000 0.00000 0.00007 0.00007 -2.99630 D4 -0.09766 0.00000 0.00000 0.00011 0.00011 -0.09755 D5 -1.13894 0.00000 0.00000 0.00009 0.00009 -1.13885 D6 1.75978 0.00000 0.00000 0.00012 0.00012 1.75990 D7 -0.56952 0.00000 0.00000 0.00028 0.00028 -0.56924 D8 -2.75039 0.00000 0.00000 0.00032 0.00032 -2.75006 D9 1.53561 0.00000 0.00000 0.00033 0.00033 1.53595 D10 3.01183 0.00000 0.00000 0.00015 0.00015 3.01198 D11 0.83096 0.00000 0.00000 0.00019 0.00019 0.83115 D12 -1.16622 0.00000 0.00000 0.00020 0.00020 -1.16602 D13 1.22202 0.00000 0.00000 0.00015 0.00015 1.22217 D14 -0.95885 0.00000 0.00000 0.00019 0.00019 -0.95866 D15 -2.95604 0.00000 0.00000 0.00020 0.00020 -2.95583 D16 0.98658 0.00000 0.00000 -0.00004 -0.00004 0.98655 D17 -1.25615 0.00000 0.00000 -0.00003 -0.00003 -1.25619 D18 3.02087 0.00000 0.00000 -0.00004 -0.00004 3.02084 D19 -1.13266 0.00000 0.00000 -0.00006 -0.00006 -1.13271 D20 2.90779 0.00000 0.00000 -0.00005 -0.00005 2.90774 D21 0.90163 0.00000 0.00000 -0.00006 -0.00006 0.90158 D22 3.11385 0.00000 0.00000 -0.00006 -0.00006 3.11379 D23 0.87111 0.00000 0.00000 -0.00006 -0.00006 0.87105 D24 -1.13505 0.00000 0.00000 -0.00006 -0.00006 -1.13511 D25 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 2.90000 0.00000 0.00000 0.00002 0.00002 2.90002 D27 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90003 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -0.60073 0.00000 0.00000 -0.00015 -0.00015 -0.60088 D30 2.99620 0.00000 0.00000 0.00008 0.00008 2.99628 D31 1.13876 0.00000 0.00000 0.00006 0.00006 1.13882 D32 2.78367 0.00000 0.00000 -0.00014 -0.00014 2.78353 D33 0.09742 0.00000 0.00000 0.00009 0.00009 0.09751 D34 -1.76002 0.00000 0.00000 0.00007 0.00007 -1.75995 D35 0.56879 0.00000 0.00000 0.00035 0.00035 0.56913 D36 2.74955 0.00000 0.00000 0.00040 0.00040 2.74995 D37 -1.53646 0.00000 0.00000 0.00040 0.00040 -1.53606 D38 -3.01216 0.00000 0.00000 0.00014 0.00014 -3.01202 D39 -0.83139 0.00000 0.00000 0.00019 0.00019 -0.83120 D40 1.16579 0.00000 0.00000 0.00019 0.00019 1.16597 D41 -1.22239 0.00000 0.00000 0.00017 0.00017 -1.22222 D42 0.95838 0.00000 0.00000 0.00022 0.00022 0.95859 D43 2.95556 0.00000 0.00000 0.00021 0.00021 2.95577 D44 -0.98646 0.00000 0.00000 -0.00002 -0.00002 -0.98649 D45 1.25629 0.00000 0.00000 -0.00004 -0.00004 1.25625 D46 -3.02076 0.00000 0.00000 -0.00001 -0.00001 -3.02077 D47 1.13283 0.00000 0.00000 -0.00005 -0.00005 1.13278 D48 -2.90760 0.00000 0.00000 -0.00007 -0.00007 -2.90767 D49 -0.90147 0.00000 0.00000 -0.00004 -0.00004 -0.90151 D50 -3.11367 0.00000 0.00000 -0.00005 -0.00005 -3.11373 D51 -0.87092 0.00000 0.00000 -0.00007 -0.00007 -0.87099 D52 1.13522 0.00000 0.00000 -0.00004 -0.00004 1.13517 D53 0.00045 0.00000 0.00000 -0.00038 -0.00038 0.00006 D54 2.16051 0.00000 0.00000 -0.00045 -0.00045 2.16006 D55 -2.08867 0.00000 0.00000 -0.00045 -0.00045 -2.08912 D56 -2.15945 0.00000 0.00000 -0.00046 -0.00046 -2.15991 D57 0.00061 0.00000 0.00000 -0.00052 -0.00052 0.00008 D58 2.03462 0.00000 0.00000 -0.00052 -0.00052 2.03410 D59 2.08972 0.00000 0.00000 -0.00046 -0.00046 2.08926 D60 -2.03340 0.00000 0.00000 -0.00053 -0.00053 -2.03393 D61 0.00061 0.00000 0.00000 -0.00053 -0.00053 0.00008 D62 -1.77165 0.00000 0.00000 0.00031 0.00031 -1.77134 D63 0.41982 0.00000 0.00000 0.00038 0.00038 0.42020 D64 2.49176 0.00000 0.00000 0.00037 0.00037 2.49212 D65 1.77103 0.00000 0.00000 0.00018 0.00018 1.77121 D66 -0.42060 0.00000 0.00000 0.00026 0.00026 -0.42035 D67 -2.49249 0.00000 0.00000 0.00023 0.00023 -2.49227 D68 -0.45417 0.00000 0.00000 -0.00018 -0.00018 -0.45435 D69 1.26835 0.00000 0.00000 -0.00044 -0.00044 1.26792 D70 0.45451 0.00000 0.00000 -0.00009 -0.00009 0.45442 D71 -1.26767 0.00000 0.00000 -0.00006 -0.00006 -1.26772 D72 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D73 -1.76565 0.00000 0.00000 -0.00015 -0.00015 -1.76580 D74 2.00979 0.00000 0.00000 -0.00006 -0.00006 2.00973 D75 1.76599 0.00000 0.00000 -0.00020 -0.00020 1.76579 D76 0.00036 0.00000 0.00000 -0.00034 -0.00034 0.00002 D77 -2.50738 0.00000 0.00000 -0.00026 -0.00026 -2.50764 D78 -2.00980 0.00000 0.00000 0.00000 0.00000 -2.00980 D79 2.50776 0.00000 0.00000 -0.00015 -0.00015 2.50762 D80 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D81 -1.90988 0.00000 0.00000 -0.00009 -0.00009 -1.90997 D82 0.09910 0.00000 0.00000 -0.00013 -0.00013 0.09897 D83 2.69576 0.00000 0.00000 0.00005 0.00005 2.69581 D84 1.90976 0.00000 0.00000 0.00024 0.00024 1.91001 D85 -0.09914 0.00000 0.00000 0.00022 0.00022 -0.09892 D86 -2.69612 0.00000 0.00000 0.00032 0.00032 -2.69580 D87 -2.24120 0.00000 0.00000 0.00024 0.00024 -2.24095 D88 -0.15869 0.00000 0.00000 0.00026 0.00026 -0.15843 D89 1.92691 0.00000 0.00000 0.00025 0.00025 1.92716 D90 2.24123 0.00000 0.00000 -0.00030 -0.00030 2.24093 D91 0.15871 0.00000 0.00000 -0.00030 -0.00030 0.15841 D92 -1.92688 0.00000 0.00000 -0.00030 -0.00030 -1.92718 D93 2.59440 0.00000 0.00000 0.00007 0.00007 2.59448 D94 -2.59440 0.00000 0.00000 -0.00014 -0.00014 -2.59454 D95 -1.57656 0.00000 0.00000 0.00006 0.00006 -1.57650 D96 -0.48218 0.00000 0.00000 -0.00016 -0.00016 -0.48234 D97 0.48220 0.00000 0.00000 0.00007 0.00007 0.48227 D98 1.57658 0.00000 0.00000 -0.00014 -0.00014 1.57644 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.160786D-09 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(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3159 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5582 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0956 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,23) 2.3496 -DE/DX = 0.0 ! ! R18 R(13,23) 2.35 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2476 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.2231 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.9723 -DE/DX = 0.0 ! ! A4 A(6,1,9) 115.5321 -DE/DX = 0.0 ! ! A5 A(6,1,15) 93.7315 -DE/DX = 0.0 ! ! A6 A(9,1,15) 99.6475 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4522 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.2868 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4565 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7781 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2842 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2563 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.2213 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9629 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.5352 -DE/DX = 0.0 ! ! A17 A(5,4,16) 93.7128 -DE/DX = 0.0 ! ! A18 A(10,4,16) 99.6533 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7282 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.489 -DE/DX = 0.0 ! ! A21 A(4,5,12) 107.6903 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.6655 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.2803 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.6683 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7333 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.494 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.6817 -DE/DX = 0.0 ! ! A28 A(5,6,13) 111.6643 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.2776 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.6703 -DE/DX = 0.0 ! ! A31 A(5,11,23) 123.5202 -DE/DX = 0.0 ! ! A32 A(6,13,23) 123.4971 -DE/DX = 0.0 ! ! A33 A(1,15,16) 106.8193 -DE/DX = 0.0 ! ! A34 A(1,15,18) 88.4817 -DE/DX = 0.0 ! ! A35 A(1,15,21) 106.8888 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.109 -DE/DX = 0.0 ! ! A37 A(16,15,21) 108.9917 -DE/DX = 0.0 ! ! A38 A(18,15,21) 114.2743 -DE/DX = 0.0 ! ! A39 A(4,16,15) 106.8126 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4665 -DE/DX = 0.0 ! ! A41 A(4,16,22) 106.8942 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1163 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9926 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2773 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.7882 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.7866 -DE/DX = 0.0 ! ! A47 A(20,17,23) 110.0606 -DE/DX = 0.0 ! ! A48 A(21,17,22) 107.3893 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8867 -DE/DX = 0.0 ! ! A50 A(22,17,23) 109.8879 -DE/DX = 0.0 ! ! A51 A(15,21,17) 106.8807 -DE/DX = 0.0 ! ! A52 A(16,22,17) 106.8818 -DE/DX = 0.0 ! ! A53 A(11,23,13) 60.4872 -DE/DX = 0.0 ! ! A54 A(11,23,17) 104.5117 -DE/DX = 0.0 ! ! A55 A(13,23,17) 104.5236 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.4349 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -159.4807 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -171.6797 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -5.5953 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -65.2565 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 100.828 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.6311 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -157.5855 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 87.9842 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) 172.5652 -DE/DX = 0.0 ! ! D11 D(9,1,6,13) 47.6107 -DE/DX = 0.0 ! ! D12 D(9,1,6,14) -66.8195 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 70.0164 -DE/DX = 0.0 ! ! D14 D(15,1,6,13) -54.9381 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) -169.3684 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 56.5271 -DE/DX = 0.0 ! ! D17 D(2,1,15,18) -71.9723 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 173.0833 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -64.8964 -DE/DX = 0.0 ! ! D20 D(6,1,15,18) 166.6042 -DE/DX = 0.0 ! ! D21 D(6,1,15,21) 51.6599 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 178.4103 -DE/DX = 0.0 ! ! D23 D(9,1,15,18) 49.9109 -DE/DX = 0.0 ! ! D24 D(9,1,15,21) -65.0335 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1578 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -166.1595 -DE/DX = 0.0 ! ! D28 D(8,2,3,7) 0.0008 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -34.4194 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.6698 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2462 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 159.4926 -DE/DX = 0.0 ! ! D33 D(7,3,4,10) 5.5817 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8418 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.589 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 157.5376 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -88.0324 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.584 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.6353 -DE/DX = 0.0 ! ! D40 D(10,4,5,12) 66.7946 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -70.0376 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 54.9111 -DE/DX = 0.0 ! ! D43 D(16,4,5,12) 169.341 -DE/DX = 0.0 ! ! D44 D(3,4,16,15) -56.5201 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.98 -DE/DX = 0.0 ! ! D46 D(3,4,16,22) -173.0767 -DE/DX = 0.0 ! ! D47 D(5,4,16,15) 64.9064 -DE/DX = 0.0 ! ! D48 D(5,4,16,19) -166.5934 -DE/DX = 0.0 ! ! D49 D(5,4,16,22) -51.6501 -DE/DX = 0.0 ! ! D50 D(10,4,16,15) -178.4003 -DE/DX = 0.0 ! ! D51 D(10,4,16,19) -49.9001 -DE/DX = 0.0 ! ! D52 D(10,4,16,22) 65.0431 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0255 -DE/DX = 0.0 ! ! D54 D(4,5,6,13) 123.7879 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) -119.6718 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -123.7275 -DE/DX = 0.0 ! ! D57 D(11,5,6,13) 0.0349 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 116.5752 -DE/DX = 0.0 ! ! D59 D(12,5,6,1) 119.7323 -DE/DX = 0.0 ! ! D60 D(12,5,6,13) -116.5053 -DE/DX = 0.0 ! ! D61 D(12,5,6,14) 0.035 -DE/DX = 0.0 ! ! D62 D(4,5,11,23) -101.5082 -DE/DX = 0.0 ! ! D63 D(6,5,11,23) 24.0539 -DE/DX = 0.0 ! ! D64 D(12,5,11,23) 142.7671 -DE/DX = 0.0 ! ! D65 D(1,6,13,23) 101.4726 -DE/DX = 0.0 ! ! D66 D(5,6,13,23) -24.0989 -DE/DX = 0.0 ! ! D67 D(14,6,13,23) -142.8094 -DE/DX = 0.0 ! ! D68 D(5,11,23,13) -26.0223 -DE/DX = 0.0 ! ! D69 D(5,11,23,17) 72.6711 -DE/DX = 0.0 ! ! D70 D(6,13,23,11) 26.0413 -DE/DX = 0.0 ! ! D71 D(6,13,23,17) -72.632 -DE/DX = 0.0 ! ! D72 D(1,15,16,4) -0.0018 -DE/DX = 0.0 ! ! D73 D(1,15,16,19) -101.1645 -DE/DX = 0.0 ! ! D74 D(1,15,16,22) 115.1525 -DE/DX = 0.0 ! ! D75 D(18,15,16,4) 101.1835 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0208 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) -143.6622 -DE/DX = 0.0 ! ! D78 D(21,15,16,4) -115.1529 -DE/DX = 0.0 ! ! D79 D(21,15,16,19) 143.6843 -DE/DX = 0.0 ! ! D80 D(21,15,16,22) 0.0014 -DE/DX = 0.0 ! ! D81 D(1,15,21,17) -109.4283 -DE/DX = 0.0 ! ! D82 D(16,15,21,17) 5.678 -DE/DX = 0.0 ! ! D83 D(18,15,21,17) 154.4555 -DE/DX = 0.0 ! ! D84 D(4,16,22,17) 109.4214 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) -5.6802 -DE/DX = 0.0 ! ! D86 D(19,16,22,17) -154.4763 -DE/DX = 0.0 ! ! D87 D(20,17,21,15) -128.4111 -DE/DX = 0.0 ! ! D88 D(22,17,21,15) -9.0923 -DE/DX = 0.0 ! ! D89 D(23,17,21,15) 110.4038 -DE/DX = 0.0 ! ! D90 D(20,17,22,16) 128.4131 -DE/DX = 0.0 ! ! D91 D(21,17,22,16) 9.0932 -DE/DX = 0.0 ! ! D92 D(23,17,22,16) -110.4021 -DE/DX = 0.0 ! ! D93 D(20,17,23,11) 148.6484 -DE/DX = 0.0 ! ! D94 D(20,17,23,13) -148.6482 -DE/DX = 0.0 ! ! D95 D(21,17,23,11) -90.3302 -DE/DX = 0.0 ! ! D96 D(21,17,23,13) -27.6268 -DE/DX = 0.0 ! ! D97 D(22,17,23,11) 27.6282 -DE/DX = 0.0 ! ! D98 D(22,17,23,13) 90.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198431 1.366714 0.078343 2 6 0 2.105226 0.713339 -0.742315 3 6 0 2.108799 -0.694389 -0.750802 4 6 0 1.205428 -1.362297 0.061895 5 6 0 0.819333 -0.785988 1.408886 6 6 0 0.815686 0.772158 1.418350 7 1 0 2.639712 -1.228812 -1.536244 8 1 0 2.633379 1.259896 -1.521239 9 1 0 1.089134 2.447133 -0.004248 10 1 0 1.101577 -2.442164 -0.033910 11 1 0 -0.149283 -1.194600 1.717198 12 1 0 1.544786 -1.151634 2.148869 13 1 0 -0.154633 1.172429 1.732166 14 1 0 1.539906 1.132134 2.162309 15 6 0 -0.765712 0.698287 -0.949639 16 6 0 -0.762400 -0.690898 -0.958102 17 6 0 -2.391419 -0.008808 0.457000 18 1 0 -0.525732 1.353828 -1.770125 19 1 0 -0.519046 -1.335347 -1.786335 20 1 0 -3.477090 -0.010417 0.292996 21 8 0 -1.814010 1.144213 -0.148118 22 8 0 -1.808528 -1.151561 -0.162149 23 1 0 -2.172925 -0.014855 1.533712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400916 1.407757 0.000000 4 C 2.729070 2.400969 1.386599 0.000000 5 C 2.558942 2.920473 2.517015 1.515119 0.000000 6 C 1.515126 2.516912 2.920294 2.558861 1.558179 7 H 3.379488 2.165167 1.088300 2.151519 3.490510 8 H 2.151546 1.088299 2.165176 3.379535 4.007747 9 H 1.089069 2.140848 3.386180 3.811779 3.538759 10 H 3.811762 3.386199 2.140829 1.089071 2.214552 11 H 3.326035 3.843467 3.382331 2.145552 1.095553 12 H 3.278584 3.485851 2.989193 2.124854 1.098888 13 H 2.145613 3.382422 3.843600 3.326321 2.210999 14 H 2.124747 2.988615 3.485117 3.278080 2.183132 15 C 2.315470 2.878454 3.200296 3.025658 3.205944 16 C 3.025367 3.200269 2.878674 2.315927 2.848430 17 C 3.862960 4.709529 4.709646 3.863334 3.437880 18 H 2.527793 2.896301 3.489264 3.705475 4.061295 19 H 3.705116 3.489111 2.896329 2.527942 3.507490 20 H 4.878838 5.723455 5.723589 4.879238 4.506214 21 O 3.029124 3.987372 4.374027 3.929849 3.617241 22 O 3.929548 4.374004 3.987601 3.029610 3.083415 23 H 3.923375 4.900320 4.900401 3.923661 3.092545 6 7 8 9 10 6 C 0.000000 7 H 4.007565 0.000000 8 H 3.490427 2.488762 0.000000 9 H 2.214520 4.273626 2.468904 0.000000 10 H 3.538737 2.468823 4.273618 4.889403 0.000000 11 H 2.211021 4.285387 4.924960 4.214176 2.487457 12 H 2.183168 3.845110 4.524401 4.218371 2.574184 13 H 1.095544 4.925122 4.285476 2.487360 4.214543 14 H 1.098887 4.523598 3.844546 2.574178 4.217952 15 C 2.848447 3.956606 3.492270 2.718949 3.766664 16 C 3.205996 3.492558 3.956518 3.766332 2.719462 17 C 3.437967 5.547405 5.547219 4.284699 4.285234 18 H 3.507722 4.092037 3.170292 2.630861 4.480192 19 H 4.061169 3.170433 4.091864 4.479870 2.631055 20 H 4.506303 6.499682 6.499459 5.194065 5.194655 21 O 3.083431 5.233907 4.655976 3.185364 4.623396 22 O 3.617343 4.656279 5.233812 4.622984 3.186034 23 H 3.092651 5.836077 5.835947 4.366662 4.367107 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.367083 2.909112 0.000000 14 H 2.909497 2.283813 1.748745 0.000000 15 C 3.327916 4.285016 2.791112 3.897220 0.000000 16 C 2.790494 3.897262 3.328500 4.284977 1.389214 17 C 2.832203 4.434205 2.832769 4.434540 2.263082 18 H 4.335622 5.091453 3.526565 4.447477 1.077275 19 H 3.525801 4.447356 4.336080 5.091123 2.212820 20 H 3.808535 5.474109 3.809075 5.474486 3.065611 21 O 3.423561 4.672106 2.507946 4.072711 1.392916 22 O 2.507368 4.072532 3.424139 4.672299 2.264849 23 H 2.349594 3.935995 2.350007 3.936475 2.942084 16 17 18 19 20 16 C 0.000000 17 C 2.263065 0.000000 18 H 2.212757 3.208995 0.000000 19 H 1.077267 3.209056 2.689232 0.000000 20 H 3.065590 1.097990 3.850733 3.850854 0.000000 21 O 2.264860 1.424439 2.081948 3.241744 2.072097 22 O 1.392888 1.424427 3.241623 2.081951 2.072067 23 H 2.942066 1.098674 3.937242 3.937223 1.800068 21 22 23 21 O 0.000000 22 O 2.295823 0.000000 23 H 2.073840 2.073845 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 1.193854 1.364512 0.078490 2 6 0 2.109518 0.704170 -0.726597 3 6 0 2.109710 -0.703587 -0.726849 4 6 0 1.194297 -1.364558 0.078008 5 6 0 0.792321 -0.779454 1.416535 6 6 0 0.792415 0.778725 1.416887 7 1 0 2.649365 -1.243870 -1.502261 8 1 0 2.649010 1.244892 -1.501815 9 1 0 1.088309 2.444690 -0.011787 10 1 0 1.089011 -2.444713 -0.012845 11 1 0 -0.181194 -1.183926 1.714708 12 1 0 1.507277 -1.142509 2.167921 13 1 0 -0.180868 1.183156 1.715837 14 1 0 1.507887 1.141304 2.168014 15 6 0 -0.758541 0.694808 -0.970819 16 6 0 -0.758564 -0.694406 -0.971158 17 6 0 -2.403972 -0.000137 0.418839 18 1 0 -0.506392 1.344961 -1.791942 19 1 0 -0.506165 -1.344271 -1.792422 20 1 0 -3.487442 -0.000096 0.240866 21 8 0 -1.815963 1.147934 -0.185483 22 8 0 -1.815993 -1.147890 -0.186089 23 1 0 -2.199375 -0.000413 1.498294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100134 1.0127209 0.9486773 ********************************************************************** 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 -19.17682 -10.29229 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 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 -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -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 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22890 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49141 0.50831 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54866 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72292 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84212 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91387 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00793 1.01440 1.02294 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14917 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25128 1.26436 Alpha virt. eigenvalues -- 1.36724 1.37047 1.39831 1.42698 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47572 1.49202 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66111 1.72045 1.72342 1.75843 Alpha virt. eigenvalues -- 1.77088 1.79419 1.86000 1.87778 1.88535 Alpha virt. eigenvalues -- 1.90841 1.93561 1.95824 1.97653 1.97837 Alpha virt. eigenvalues -- 1.98098 2.00052 2.01936 2.04164 2.08891 Alpha virt. eigenvalues -- 2.12021 2.14083 2.16013 2.23016 2.25487 Alpha virt. eigenvalues -- 2.26200 2.27996 2.29192 2.30962 2.31856 Alpha virt. eigenvalues -- 2.37113 2.40151 2.43432 2.44808 2.45145 Alpha virt. eigenvalues -- 2.48408 2.52221 2.54536 2.59888 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69295 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76589 2.80389 2.86687 2.87997 2.94457 Alpha virt. eigenvalues -- 3.10574 3.13120 4.00618 4.10574 4.12766 Alpha virt. eigenvalues -- 4.25204 4.26809 4.36207 4.37016 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64964 4.87446 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29229 -10.23860 -10.23801 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 2 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S -0.00054 0.00102 -0.00080 0.00149 -0.00368 7 3PX 0.00009 0.00009 0.00019 -0.00090 0.00076 8 3PY 0.00028 -0.00040 0.00067 -0.00037 0.00137 9 3PZ -0.00016 -0.00018 -0.00037 0.00000 0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 11 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 13 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 15 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00004 0.00011 -0.00007 -0.00010 0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00053 -0.00104 0.00019 0.00040 0.00110 22 3PX -0.00023 0.00041 -0.00024 0.00002 -0.00054 23 3PY -0.00026 0.00006 -0.00025 0.00018 -0.00035 24 3PZ 0.00018 -0.00022 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 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4XY 0.00000 0.00000 0.00000 0.00000 0.00161 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00029 0.00002 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 -0.00006 0.00002 -0.00005 0.00000 181 3PZ 0.00163 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00614 -0.00001 0.00000 0.00009 0.00000 189 2S -0.03003 -0.00022 -0.00014 0.00078 0.00002 171 172 173 174 175 171 4XZ 0.00045 172 4YZ 0.00000 0.00151 173 22 O 1S 0.00000 0.00000 2.07557 174 2S 0.00000 0.00000 -0.04159 0.50359 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64791 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04102 0.45245 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20361 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00456 0.00000 184 4ZZ 0.00000 0.00000 -0.00047 -0.00299 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00003 0.00000 -0.00004 0.00002 189 2S 0.00003 -0.00016 0.00005 -0.00073 0.00089 176 177 178 179 180 176 2PY 0.66565 177 2PZ 0.00000 0.71647 178 3S 0.00000 0.00000 0.75616 179 3PX 0.00000 0.00000 0.00000 0.26577 180 3PY 0.21183 0.00000 0.00000 0.00000 0.26982 181 3PZ 0.00000 0.23209 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00451 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 -0.00026 -0.00186 0.00062 -0.00064 189 2S -0.00090 -0.00756 -0.00584 0.00419 -0.00311 181 182 183 184 185 181 3PZ 0.30847 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00614 -0.00001 0.00000 0.00009 0.00000 189 2S -0.03004 -0.00022 -0.00014 0.00078 0.00002 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00001 0.00003 0.22401 189 2S 0.00003 -0.00016 0.12139 0.19882 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61236 4 2PY 0.72535 5 2PZ 0.68245 6 3S 0.59621 7 3PX 0.32767 8 3PY 0.24311 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64894 19 2PY 0.74794 20 2PZ 0.68318 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20204 24 3PZ 0.30107 25 4XX -0.01177 26 4YY 0.00155 27 4ZZ -0.00527 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99191 32 2S 0.70501 33 2PX 0.64893 34 2PY 0.74796 35 2PZ 0.68316 36 3S 0.50002 37 3PX 0.32201 38 3PY 0.20201 39 3PZ 0.30107 40 4XX -0.01177 41 4YY 0.00154 42 4ZZ -0.00527 43 4XY 0.00869 44 4XZ 0.00540 45 4YZ 0.00997 46 4 C 1S 1.99262 47 2S 0.70384 48 2PX 0.61233 49 2PY 0.72536 50 2PZ 0.68245 51 3S 0.59616 52 3PX 0.32771 53 3PY 0.24310 54 3PZ 0.25795 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00661 60 4YZ 0.00631 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72498 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58936 67 3PX 0.33284 68 3PY 0.27010 69 3PZ 0.28727 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00717 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99220 77 2S 0.68132 78 2PX 0.72499 79 2PY 0.68460 80 2PZ 0.69614 81 3S 0.58935 82 3PX 0.33283 83 3PY 0.27008 84 3PZ 0.28729 85 4XX 0.00505 86 4YY -0.00217 87 4ZZ -0.00062 88 4XY 0.00716 89 4XZ 0.00969 90 4YZ 0.00762 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34360 97 10 H 1S 0.53359 98 2S 0.34361 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53199 104 2S 0.32148 105 14 H 1S 0.52953 106 2S 0.32408 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59315 110 2PY 0.75712 111 2PZ 0.65428 112 3S 0.49500 113 3PX 0.25384 114 3PY 0.17401 115 3PZ 0.26763 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75708 126 2PZ 0.65432 127 3S 0.49497 128 3PX 0.25384 129 3PY 0.17398 130 3PZ 0.26766 131 4XX -0.00742 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01090 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73007 140 2PY 0.53059 141 2PZ 0.72487 142 3S 0.45533 143 3PX 0.24771 144 3PY 0.09850 145 3PZ 0.23695 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 H 1S 0.52971 153 2S 0.30213 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.54013 157 2S 0.30932 158 21 O 1S 1.99234 159 2S 0.89932 160 2PX 0.93698 161 2PY 0.96354 162 2PZ 1.01236 163 3S 1.00625 164 3PX 0.52125 165 3PY 0.55958 166 3PZ 0.56879 167 4XX 0.00128 168 4YY -0.00122 169 4ZZ -0.00484 170 4XY 0.00765 171 4XZ 0.00371 172 4YZ 0.00695 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93698 176 2PY 0.96361 177 2PZ 1.01230 178 3S 1.00624 179 3PX 0.52123 180 3PY 0.55963 181 3PZ 0.56873 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00484 185 4XY 0.00765 186 4XZ 0.00371 187 4YZ 0.00696 188 23 H 1S 0.54161 189 2S 0.31786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999281 0.553402 -0.043941 -0.022713 -0.033016 0.374470 2 C 0.553402 4.906300 0.509907 -0.043945 -0.031232 -0.023516 3 C -0.043941 0.509907 4.906153 0.553479 -0.023520 -0.031231 4 C -0.022713 -0.043945 0.553479 4.999216 0.374482 -0.033028 5 C -0.033016 -0.031232 -0.023520 0.374482 5.060599 0.333675 6 C 0.374470 -0.023516 -0.031231 -0.033028 0.333675 5.060589 7 H 0.006077 -0.051754 0.367129 -0.052124 0.005698 -0.000156 8 H -0.052128 0.367133 -0.051748 0.006076 -0.000155 0.005698 9 H 0.361915 -0.042417 0.007379 0.000137 0.005214 -0.051199 10 H 0.000137 0.007379 -0.042414 0.361912 -0.051201 0.005215 11 H 0.001387 0.001074 0.003491 -0.033823 0.352739 -0.027676 12 H 0.002386 0.001686 -0.005857 -0.039427 0.375818 -0.034062 13 H -0.033810 0.003494 0.001073 0.001391 -0.027679 0.352755 14 H -0.039439 -0.005868 0.001690 0.002382 -0.034060 0.375816 15 C 0.109656 -0.016911 -0.022825 -0.006324 -0.014412 -0.004130 16 C -0.006322 -0.022841 -0.016869 0.109607 -0.004108 -0.014423 17 C 0.000260 -0.000127 -0.000127 0.000260 -0.000451 -0.000450 18 H -0.018630 -0.004216 0.002104 0.001041 0.000285 0.000462 19 H 0.001041 0.002107 -0.004214 -0.018610 0.000459 0.000286 20 H -0.000074 0.000006 0.000006 -0.000074 0.000066 0.000066 21 O -0.010797 0.000581 0.000474 -0.000388 0.000319 -0.004487 22 O -0.000389 0.000474 0.000579 -0.010786 -0.004499 0.000321 23 H 0.000715 -0.000062 -0.000062 0.000715 0.000523 0.000519 7 8 9 10 11 12 1 C 0.006077 -0.052128 0.361915 0.000137 0.001387 0.002386 2 C -0.051754 0.367133 -0.042417 0.007379 0.001074 0.001686 3 C 0.367129 -0.051748 0.007379 -0.042414 0.003491 -0.005857 4 C -0.052124 0.006076 0.000137 0.361912 -0.033823 -0.039427 5 C 0.005698 -0.000155 0.005214 -0.051201 0.352739 0.375818 6 C -0.000156 0.005698 -0.051199 0.005215 -0.027676 -0.034062 7 H 0.624220 -0.007408 -0.000145 -0.007995 -0.000199 -0.000050 8 H -0.007408 0.624215 -0.007994 -0.000145 0.000017 -0.000001 9 H -0.000145 -0.007994 0.613626 -0.000004 -0.000156 -0.000112 10 H -0.007995 -0.000145 -0.000004 0.613630 -0.000664 -0.000657 11 H -0.000199 0.000017 -0.000156 -0.000664 0.605968 -0.042573 12 H -0.000050 -0.000001 -0.000112 -0.000657 -0.042573 0.602093 13 H 0.000017 -0.000199 -0.000668 -0.000156 -0.012414 0.004404 14 H -0.000001 -0.000050 -0.000655 -0.000112 0.004406 -0.012446 15 C -0.000074 0.000631 -0.008905 0.001098 0.000553 0.000341 16 C 0.000631 -0.000074 0.001100 -0.008896 -0.010515 0.002064 17 C 0.000000 0.000000 -0.000038 -0.000038 -0.000292 -0.000014 18 H 0.000020 0.000298 -0.000381 -0.000033 -0.000050 0.000003 19 H 0.000298 0.000020 -0.000034 -0.000379 0.000522 -0.000059 20 H 0.000000 0.000000 0.000000 0.000000 0.000259 -0.000002 21 O 0.000001 -0.000014 0.000524 -0.000011 0.000124 -0.000028 22 O -0.000014 0.000001 -0.000011 0.000523 0.013084 0.000029 23 H 0.000000 0.000000 0.000009 0.000009 -0.001807 0.000089 13 14 15 16 17 18 1 C -0.033810 -0.039439 0.109656 -0.006322 0.000260 -0.018630 2 C 0.003494 -0.005868 -0.016911 -0.022841 -0.000127 -0.004216 3 C 0.001073 0.001690 -0.022825 -0.016869 -0.000127 0.002104 4 C 0.001391 0.002382 -0.006324 0.109607 0.000260 0.001041 5 C -0.027679 -0.034060 -0.014412 -0.004108 -0.000451 0.000285 6 C 0.352755 0.375816 -0.004130 -0.014423 -0.000450 0.000462 7 H 0.000017 -0.000001 -0.000074 0.000631 0.000000 0.000020 8 H -0.000199 -0.000050 0.000631 -0.000074 0.000000 0.000298 9 H -0.000668 -0.000655 -0.008905 0.001100 -0.000038 -0.000381 10 H -0.000156 -0.000112 0.001098 -0.008896 -0.000038 -0.000033 11 H -0.012414 0.004406 0.000553 -0.010515 -0.000292 -0.000050 12 H 0.004404 -0.012446 0.000341 0.002064 -0.000014 0.000003 13 H 0.605937 -0.042562 -0.010493 0.000553 -0.000291 0.000521 14 H -0.042562 0.602089 0.002065 0.000341 -0.000014 -0.000059 15 C -0.010493 0.002065 4.923711 0.490239 -0.058177 0.381039 16 C 0.000553 0.000341 0.490239 4.923695 -0.058173 -0.042178 17 C -0.000291 -0.000014 -0.058177 -0.058173 4.669087 0.005649 18 H 0.000521 -0.000059 0.381039 -0.042178 0.005649 0.540701 19 H -0.000050 0.000003 -0.042176 0.381033 0.005650 -0.000192 20 H 0.000259 -0.000002 0.003983 0.003983 0.366238 0.000081 21 O 0.013064 0.000029 0.230649 -0.039182 0.255655 -0.036733 22 O 0.000123 -0.000028 -0.039186 0.230672 0.255654 0.002500 23 H -0.001801 0.000088 0.004888 0.004888 0.360609 -0.000394 19 20 21 22 23 1 C 0.001041 -0.000074 -0.010797 -0.000389 0.000715 2 C 0.002107 0.000006 0.000581 0.000474 -0.000062 3 C -0.004214 0.000006 0.000474 0.000579 -0.000062 4 C -0.018610 -0.000074 -0.000388 -0.010786 0.000715 5 C 0.000459 0.000066 0.000319 -0.004499 0.000523 6 C 0.000286 0.000066 -0.004487 0.000321 0.000519 7 H 0.000298 0.000000 0.000001 -0.000014 0.000000 8 H 0.000020 0.000000 -0.000014 0.000001 0.000000 9 H -0.000034 0.000000 0.000524 -0.000011 0.000009 10 H -0.000379 0.000000 -0.000011 0.000523 0.000009 11 H 0.000522 0.000259 0.000124 0.013084 -0.001807 12 H -0.000059 -0.000002 -0.000028 0.000029 0.000089 13 H -0.000050 0.000259 0.013064 0.000123 -0.001801 14 H 0.000003 -0.000002 0.000029 -0.000028 0.000088 15 C -0.042176 0.003983 0.230649 -0.039186 0.004888 16 C 0.381033 0.003983 -0.039182 0.230672 0.004888 17 C 0.005650 0.366238 0.255655 0.255654 0.360609 18 H -0.000192 0.000081 -0.036733 0.002500 -0.000394 19 H 0.540673 0.000081 0.002500 -0.036732 -0.000394 20 H 0.000081 0.618244 -0.035459 -0.035461 -0.072749 21 O 0.002500 -0.035459 8.190592 -0.042490 -0.050962 22 O -0.036732 -0.035461 -0.042490 8.190526 -0.050959 23 H -0.000394 -0.072749 -0.050962 -0.050959 0.665598 Mulliken charges: 1 1 C -0.149468 2 C -0.110655 3 C -0.110657 4 C -0.149457 5 C -0.285546 6 C -0.285515 7 H 0.115829 8 H 0.115827 9 H 0.122813 10 H 0.122802 11 H 0.146546 12 H 0.146376 13 H 0.146530 14 H 0.146387 15 C 0.074761 16 C 0.074775 17 C 0.199129 18 H 0.168162 19 H 0.168166 20 H 0.150550 21 O -0.473961 22 O -0.473932 23 H 0.140538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026654 2 C 0.005172 3 C 0.005171 4 C -0.026655 5 C 0.007375 6 C 0.007402 15 C 0.242923 16 C 0.242942 17 C 0.490216 21 O -0.473961 22 O -0.473932 Electronic spatial extent (au): = 1462.8914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2906 Y= -0.0001 Z= -0.2500 Tot= 0.3834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0637 YY= -66.2573 ZZ= -61.0974 XY= 0.0004 XZ= -2.5931 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5909 YY= -1.7845 ZZ= 3.3754 XY= 0.0004 XZ= -2.5931 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3309 YYY= 0.0027 ZZZ= -4.5918 XYY= 4.5854 XXY= -0.0022 XXZ= 2.3265 XZZ= -4.2916 YZZ= -0.0009 YYZ= -4.6299 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3514 YYYY= -454.0191 ZZZZ= -400.8283 XXXY= 0.0058 XXXZ= -25.2508 YYYX= -0.0014 YYYZ= -0.0010 ZZZX= 1.4242 ZZZY= 0.0041 XXYY= -270.3083 XXZZ= -230.4618 YYZZ= -137.0192 XXYZ= -0.0055 YYXZ= -2.4750 ZZXY= -0.0024 N-N= 6.505300544643D+02 E-N=-2.466028526259D+03 KE= 4.958567077845D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176841 29.026241 2 O -19.176824 29.026263 3 O -10.292293 15.888379 4 O -10.238595 15.880969 5 O -10.238014 15.892083 6 O -10.186439 15.889949 7 O -10.186417 15.884563 8 O -10.180376 15.882765 9 O -10.180199 15.889178 10 O -10.169367 15.876088 11 O -10.168864 15.885789 12 O -1.107168 2.296503 13 O -1.013191 2.785731 14 O -0.829085 1.400530 15 O -0.765908 1.721679 16 O -0.733700 1.473758 17 O -0.728679 1.513934 18 O -0.643756 1.895247 19 O -0.614527 1.756469 20 O -0.603993 1.457261 21 O -0.584679 1.408522 22 O -0.532375 1.336052 23 O -0.511543 1.178823 24 O -0.494179 0.996054 25 O -0.470197 1.352465 26 O -0.446704 1.573953 27 O -0.443558 1.143128 28 O -0.441032 1.573661 29 O -0.405584 1.357455 30 O -0.397906 1.212960 31 O -0.389638 1.719016 32 O -0.384150 1.292358 33 O -0.373295 1.575537 34 O -0.355254 2.365895 35 O -0.348822 1.413739 36 O -0.328582 1.797210 37 O -0.319429 1.470165 38 O -0.317082 1.391300 39 O -0.286264 1.368419 40 O -0.198007 1.279498 41 O -0.185596 1.798767 42 V -0.006992 1.479484 43 V 0.010187 1.673745 44 V 0.083785 0.940121 45 V 0.112325 0.984561 46 V 0.119131 1.770047 47 V 0.122456 1.842868 48 V 0.123153 1.000033 49 V 0.135168 1.073450 50 V 0.144240 1.535431 51 V 0.145254 1.041154 52 V 0.163948 1.653360 53 V 0.171437 1.388283 54 V 0.177644 1.367866 55 V 0.192706 1.270985 56 V 0.197775 2.353510 57 V 0.202996 1.219625 58 V 0.228904 1.314180 59 V 0.236114 1.143605 60 V 0.242725 1.412818 61 V 0.249108 1.439828 62 V 0.304383 1.683486 63 V 0.313626 1.479585 64 V 0.326618 1.752435 65 V 0.370135 2.525485 66 V 0.432156 1.929568 67 V 0.473980 1.814283 68 V 0.477976 1.842675 69 V 0.491405 1.616071 70 V 0.508310 2.036395 71 V 0.523164 2.095481 72 V 0.546532 2.522386 73 V 0.547867 1.755763 74 V 0.548663 2.108101 75 V 0.568908 2.371639 76 V 0.579337 2.171886 77 V 0.607427 2.323827 78 V 0.613349 1.950944 79 V 0.618224 1.942502 80 V 0.636304 2.358912 81 V 0.663084 2.521675 82 V 0.678632 2.532045 83 V 0.712833 2.399390 84 V 0.722921 2.418482 85 V 0.740944 2.512570 86 V 0.751894 2.579624 87 V 0.775368 2.174907 88 V 0.795737 2.393576 89 V 0.798764 2.614787 90 V 0.810722 2.532816 91 V 0.828468 2.500794 92 V 0.842122 2.286008 93 V 0.854432 2.766070 94 V 0.864509 2.706382 95 V 0.880595 2.596985 96 V 0.884435 2.489494 97 V 0.885197 2.710820 98 V 0.887091 2.868324 99 V 0.898060 2.577214 100 V 0.913868 2.700529 101 V 0.937164 2.656213 102 V 0.940311 2.589468 103 V 0.951232 2.714818 104 V 1.007927 2.256350 105 V 1.014395 2.336621 106 V 1.022935 2.836119 107 V 1.027252 2.464588 108 V 1.092085 3.076097 109 V 1.099203 2.654260 110 V 1.114136 2.823712 111 V 1.149174 2.615962 112 V 1.151879 2.999732 113 V 1.189465 2.470792 114 V 1.204050 2.548255 115 V 1.251276 2.394755 116 V 1.264365 2.522582 117 V 1.367240 2.620145 118 V 1.370473 2.851624 119 V 1.398311 2.557473 120 V 1.426984 2.655001 121 V 1.432151 2.569721 122 V 1.438583 2.643930 123 V 1.475723 2.604534 124 V 1.492024 2.727322 125 V 1.526428 2.731814 126 V 1.585297 2.729131 127 V 1.639996 2.848089 128 V 1.661112 2.867904 129 V 1.720451 2.847016 130 V 1.723425 2.956804 131 V 1.758428 2.889978 132 V 1.770878 3.084044 133 V 1.794189 3.089675 134 V 1.860000 3.080322 135 V 1.877778 3.222962 136 V 1.885347 3.369059 137 V 1.908411 3.243997 138 V 1.935607 3.247734 139 V 1.958237 3.419210 140 V 1.976527 3.549596 141 V 1.978372 3.697014 142 V 1.980980 3.554163 143 V 2.000518 3.502262 144 V 2.019358 3.666708 145 V 2.041640 3.521246 146 V 2.088912 3.490914 147 V 2.120206 3.689780 148 V 2.140826 3.518021 149 V 2.160133 3.640353 150 V 2.230159 3.506075 151 V 2.254866 3.549705 152 V 2.262002 3.557584 153 V 2.279962 3.600199 154 V 2.291916 3.680608 155 V 2.309617 3.817091 156 V 2.318559 3.601952 157 V 2.371131 3.779142 158 V 2.401511 3.844998 159 V 2.434321 3.874933 160 V 2.448082 3.771361 161 V 2.451446 3.854241 162 V 2.484083 3.927503 163 V 2.522210 3.909153 164 V 2.545362 4.007404 165 V 2.598883 4.362490 166 V 2.627412 4.427916 167 V 2.645177 4.262203 168 V 2.675678 4.223212 169 V 2.692949 4.304469 170 V 2.694416 4.369027 171 V 2.736155 4.291609 172 V 2.765889 4.302954 173 V 2.803890 4.577693 174 V 2.866867 4.485886 175 V 2.879968 4.651955 176 V 2.944565 4.768121 177 V 3.105739 4.916561 178 V 3.131195 4.838685 179 V 4.006181 10.862315 180 V 4.105742 10.794558 181 V 4.127660 10.147723 182 V 4.252036 10.394543 183 V 4.268088 10.250371 184 V 4.362065 10.479323 185 V 4.370164 10.258776 186 V 4.448582 10.340633 187 V 4.489337 10.367720 188 V 4.649636 10.705329 189 V 4.874462 11.552386 Total kinetic energy from orbitals= 4.958567077845D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d)|C9H12O2|HZ4315|22-M ar-2018|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,1.198430682,1.3667143436,0.0783431368|C,2.1052261717,0.7133385165, -0.7423145409|C,2.1087985223,-0.6943886864,-0.7508018959|C,1.205428311 ,-1.3622974604,0.0618947601|C,0.8193326975,-0.7859878841,1.4088855783| C,0.8156858423,0.7721583008,1.4183497559|H,2.6397115119,-1.2288124754, -1.5362440322|H,2.6333791175,1.2598961916,-1.5212391094|H,1.0891341977 ,2.4471333577,-0.0042483004|H,1.1015765967,-2.4421636573,-0.0339103858 |H,-0.1492825203,-1.1946002654,1.7171976427|H,1.544785839,-1.151634017 5,2.1488686338|H,-0.1546327914,1.172429274,1.7321658245|H,1.539906045, 1.1321339646,2.1623094546|C,-0.7657120848,0.698286968,-0.9496393742|C, -0.762399813,-0.690897793,-0.9581022917|C,-2.3914186456,-0.0088079081, 0.4570004335|H,-0.5257321114,1.3538276994,-1.7701248239|H,-0.519046081 8,-1.335346945,-1.7863348382|H,-3.4770895687,-0.0104174212,0.292995837 6|O,-1.8140102023,1.1442132092,-0.1481175601|O,-1.8085279698,-1.151560 8318,-0.1621493165|H,-2.1729247457,-0.0148554798,1.5337124114||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=3.795e-009|RMSF=4.116e -006|Dipole=-0.1156,0.00026,-0.0968879|Quadrupole=-1.2318736,-1.326537 8,2.5584114,0.011532,-1.8796325,-0.0282176|PG=C01 [X(C9H12O2)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 19 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:46:33 2018. 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.198430682,1.3667143436,0.0783431368 C,0,2.1052261717,0.7133385165,-0.7423145409 C,0,2.1087985223,-0.6943886864,-0.7508018959 C,0,1.205428311,-1.3622974604,0.0618947601 C,0,0.8193326975,-0.7859878841,1.4088855783 C,0,0.8156858423,0.7721583008,1.4183497559 H,0,2.6397115119,-1.2288124754,-1.5362440322 H,0,2.6333791175,1.2598961916,-1.5212391094 H,0,1.0891341977,2.4471333577,-0.0042483004 H,0,1.1015765967,-2.4421636573,-0.0339103858 H,0,-0.1492825203,-1.1946002654,1.7171976427 H,0,1.544785839,-1.1516340175,2.1488686338 H,0,-0.1546327914,1.172429274,1.7321658245 H,0,1.539906045,1.1321339646,2.1623094546 C,0,-0.7657120848,0.698286968,-0.9496393742 C,0,-0.762399813,-0.690897793,-0.9581022917 C,0,-2.3914186456,-0.0088079081,0.4570004335 H,0,-0.5257321114,1.3538276994,-1.7701248239 H,0,-0.5190460818,-1.335346945,-1.7863348382 H,0,-3.4770895687,-0.0104174212,0.2929958376 O,0,-1.8140102023,1.1442132092,-0.1481175601 O,0,-1.8085279698,-1.1515608318,-0.1621493165 H,0,-2.1729247457,-0.0148554798,1.5337124114 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(1,6) 1.5151 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3159 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0956 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(11,23) 2.3496 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.35 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2476 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.2231 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 98.9723 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 115.5321 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 93.7315 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 99.6475 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4522 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.2868 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.779 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.4565 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.7781 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2842 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2563 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 119.2213 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 98.9629 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.5352 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 93.7128 calculate D2E/DX2 analytically ! ! A18 A(10,4,16) 99.6533 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7282 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.489 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 107.6903 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.6655 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.2803 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 105.6683 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.7333 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.494 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 107.6817 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 111.6643 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.2776 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.6703 calculate D2E/DX2 analytically ! ! A31 A(5,11,23) 123.5202 calculate D2E/DX2 analytically ! ! A32 A(6,13,23) 123.4971 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 106.8193 calculate D2E/DX2 analytically ! ! A34 A(1,15,18) 88.4817 calculate D2E/DX2 analytically ! ! A35 A(1,15,21) 106.8888 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.109 calculate D2E/DX2 analytically ! ! A37 A(16,15,21) 108.9917 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 114.2743 calculate D2E/DX2 analytically ! ! A39 A(4,16,15) 106.8126 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4665 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 106.8942 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1163 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9926 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2773 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 109.7882 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.7866 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 110.0606 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 107.3893 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.8867 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 109.8879 calculate D2E/DX2 analytically ! ! A51 A(15,21,17) 106.8807 calculate D2E/DX2 analytically ! ! A52 A(16,22,17) 106.8818 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 60.4872 calculate D2E/DX2 analytically ! ! A54 A(11,23,17) 104.5117 calculate D2E/DX2 analytically ! ! A55 A(13,23,17) 104.5236 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.4349 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -159.4807 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -171.6797 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -5.5953 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -65.2565 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 100.828 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.6311 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -157.5855 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 87.9842 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,5) 172.5652 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,13) 47.6107 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,14) -66.8195 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 70.0164 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,13) -54.9381 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) -169.3684 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 56.5271 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,18) -71.9723 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,21) 173.0833 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,16) -64.8964 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,18) 166.6042 calculate D2E/DX2 analytically ! ! D21 D(6,1,15,21) 51.6599 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 178.4103 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,18) 49.9109 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,21) -65.0335 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0025 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 166.1578 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -166.1595 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,7) 0.0008 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -34.4194 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 171.6698 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 65.2462 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) 159.4926 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,10) 5.5817 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -100.8418 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.589 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 157.5376 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) -88.0324 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -172.584 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -47.6353 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,12) 66.7946 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -70.0376 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 54.9111 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,12) 169.341 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,15) -56.5201 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 71.98 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,22) -173.0767 calculate D2E/DX2 analytically ! ! D47 D(5,4,16,15) 64.9064 calculate D2E/DX2 analytically ! ! D48 D(5,4,16,19) -166.5934 calculate D2E/DX2 analytically ! ! D49 D(5,4,16,22) -51.6501 calculate D2E/DX2 analytically ! ! D50 D(10,4,16,15) -178.4003 calculate D2E/DX2 analytically ! ! D51 D(10,4,16,19) -49.9001 calculate D2E/DX2 analytically ! ! D52 D(10,4,16,22) 65.0431 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0255 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,13) 123.7879 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) -119.6718 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -123.7275 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,13) 0.0349 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 116.5752 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,1) 119.7323 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,13) -116.5053 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,14) 0.035 calculate D2E/DX2 analytically ! ! D62 D(4,5,11,23) -101.5082 calculate D2E/DX2 analytically ! ! D63 D(6,5,11,23) 24.0539 calculate D2E/DX2 analytically ! ! D64 D(12,5,11,23) 142.7671 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,23) 101.4726 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,23) -24.0989 calculate D2E/DX2 analytically ! ! D67 D(14,6,13,23) -142.8094 calculate D2E/DX2 analytically ! ! D68 D(5,11,23,13) -26.0223 calculate D2E/DX2 analytically ! ! D69 D(5,11,23,17) 72.6711 calculate D2E/DX2 analytically ! ! D70 D(6,13,23,11) 26.0413 calculate D2E/DX2 analytically ! ! D71 D(6,13,23,17) -72.632 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,4) -0.0018 calculate D2E/DX2 analytically ! ! D73 D(1,15,16,19) -101.1645 calculate D2E/DX2 analytically ! ! D74 D(1,15,16,22) 115.1525 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,4) 101.1835 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0208 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) -143.6622 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,4) -115.1529 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,19) 143.6843 calculate D2E/DX2 analytically ! ! D80 D(21,15,16,22) 0.0014 calculate D2E/DX2 analytically ! ! D81 D(1,15,21,17) -109.4283 calculate D2E/DX2 analytically ! ! D82 D(16,15,21,17) 5.678 calculate D2E/DX2 analytically ! ! D83 D(18,15,21,17) 154.4555 calculate D2E/DX2 analytically ! ! D84 D(4,16,22,17) 109.4214 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) -5.6802 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) -154.4763 calculate D2E/DX2 analytically ! ! D87 D(20,17,21,15) -128.4111 calculate D2E/DX2 analytically ! ! D88 D(22,17,21,15) -9.0923 calculate D2E/DX2 analytically ! ! D89 D(23,17,21,15) 110.4038 calculate D2E/DX2 analytically ! ! D90 D(20,17,22,16) 128.4131 calculate D2E/DX2 analytically ! ! D91 D(21,17,22,16) 9.0932 calculate D2E/DX2 analytically ! ! D92 D(23,17,22,16) -110.4021 calculate D2E/DX2 analytically ! ! D93 D(20,17,23,11) 148.6484 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,13) -148.6482 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,11) -90.3302 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,13) -27.6268 calculate D2E/DX2 analytically ! ! D97 D(22,17,23,11) 27.6282 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,13) 90.3316 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 1.198431 1.366714 0.078343 2 6 0 2.105226 0.713339 -0.742315 3 6 0 2.108799 -0.694389 -0.750802 4 6 0 1.205428 -1.362297 0.061895 5 6 0 0.819333 -0.785988 1.408886 6 6 0 0.815686 0.772158 1.418350 7 1 0 2.639712 -1.228812 -1.536244 8 1 0 2.633379 1.259896 -1.521239 9 1 0 1.089134 2.447133 -0.004248 10 1 0 1.101577 -2.442164 -0.033910 11 1 0 -0.149283 -1.194600 1.717198 12 1 0 1.544786 -1.151634 2.148869 13 1 0 -0.154633 1.172429 1.732166 14 1 0 1.539906 1.132134 2.162309 15 6 0 -0.765712 0.698287 -0.949639 16 6 0 -0.762400 -0.690898 -0.958102 17 6 0 -2.391419 -0.008808 0.457000 18 1 0 -0.525732 1.353828 -1.770125 19 1 0 -0.519046 -1.335347 -1.786335 20 1 0 -3.477090 -0.010417 0.292996 21 8 0 -1.814010 1.144213 -0.148118 22 8 0 -1.808528 -1.151561 -0.162149 23 1 0 -2.172925 -0.014855 1.533712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400916 1.407757 0.000000 4 C 2.729070 2.400969 1.386599 0.000000 5 C 2.558942 2.920473 2.517015 1.515119 0.000000 6 C 1.515126 2.516912 2.920294 2.558861 1.558179 7 H 3.379488 2.165167 1.088300 2.151519 3.490510 8 H 2.151546 1.088299 2.165176 3.379535 4.007747 9 H 1.089069 2.140848 3.386180 3.811779 3.538759 10 H 3.811762 3.386199 2.140829 1.089071 2.214552 11 H 3.326035 3.843467 3.382331 2.145552 1.095553 12 H 3.278584 3.485851 2.989193 2.124854 1.098888 13 H 2.145613 3.382422 3.843600 3.326321 2.210999 14 H 2.124747 2.988615 3.485117 3.278080 2.183132 15 C 2.315470 2.878454 3.200296 3.025658 3.205944 16 C 3.025367 3.200269 2.878674 2.315927 2.848430 17 C 3.862960 4.709529 4.709646 3.863334 3.437880 18 H 2.527793 2.896301 3.489264 3.705475 4.061295 19 H 3.705116 3.489111 2.896329 2.527942 3.507490 20 H 4.878838 5.723455 5.723589 4.879238 4.506214 21 O 3.029124 3.987372 4.374027 3.929849 3.617241 22 O 3.929548 4.374004 3.987601 3.029610 3.083415 23 H 3.923375 4.900320 4.900401 3.923661 3.092545 6 7 8 9 10 6 C 0.000000 7 H 4.007565 0.000000 8 H 3.490427 2.488762 0.000000 9 H 2.214520 4.273626 2.468904 0.000000 10 H 3.538737 2.468823 4.273618 4.889403 0.000000 11 H 2.211021 4.285387 4.924960 4.214176 2.487457 12 H 2.183168 3.845110 4.524401 4.218371 2.574184 13 H 1.095544 4.925122 4.285476 2.487360 4.214543 14 H 1.098887 4.523598 3.844546 2.574178 4.217952 15 C 2.848447 3.956606 3.492270 2.718949 3.766664 16 C 3.205996 3.492558 3.956518 3.766332 2.719462 17 C 3.437967 5.547405 5.547219 4.284699 4.285234 18 H 3.507722 4.092037 3.170292 2.630861 4.480192 19 H 4.061169 3.170433 4.091864 4.479870 2.631055 20 H 4.506303 6.499682 6.499459 5.194065 5.194655 21 O 3.083431 5.233907 4.655976 3.185364 4.623396 22 O 3.617343 4.656279 5.233812 4.622984 3.186034 23 H 3.092651 5.836077 5.835947 4.366662 4.367107 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.367083 2.909112 0.000000 14 H 2.909497 2.283813 1.748745 0.000000 15 C 3.327916 4.285016 2.791112 3.897220 0.000000 16 C 2.790494 3.897262 3.328500 4.284977 1.389214 17 C 2.832203 4.434205 2.832769 4.434540 2.263082 18 H 4.335622 5.091453 3.526565 4.447477 1.077275 19 H 3.525801 4.447356 4.336080 5.091123 2.212820 20 H 3.808535 5.474109 3.809075 5.474486 3.065611 21 O 3.423561 4.672106 2.507946 4.072711 1.392916 22 O 2.507368 4.072532 3.424139 4.672299 2.264849 23 H 2.349594 3.935995 2.350007 3.936475 2.942084 16 17 18 19 20 16 C 0.000000 17 C 2.263065 0.000000 18 H 2.212757 3.208995 0.000000 19 H 1.077267 3.209056 2.689232 0.000000 20 H 3.065590 1.097990 3.850733 3.850854 0.000000 21 O 2.264860 1.424439 2.081948 3.241744 2.072097 22 O 1.392888 1.424427 3.241623 2.081951 2.072067 23 H 2.942066 1.098674 3.937242 3.937223 1.800068 21 22 23 21 O 0.000000 22 O 2.295823 0.000000 23 H 2.073840 2.073845 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 1.193854 1.364512 0.078490 2 6 0 2.109518 0.704170 -0.726597 3 6 0 2.109710 -0.703587 -0.726849 4 6 0 1.194297 -1.364558 0.078008 5 6 0 0.792321 -0.779454 1.416535 6 6 0 0.792415 0.778725 1.416887 7 1 0 2.649365 -1.243870 -1.502261 8 1 0 2.649010 1.244892 -1.501815 9 1 0 1.088309 2.444690 -0.011787 10 1 0 1.089011 -2.444713 -0.012845 11 1 0 -0.181194 -1.183926 1.714708 12 1 0 1.507277 -1.142509 2.167921 13 1 0 -0.180868 1.183156 1.715837 14 1 0 1.507887 1.141304 2.168014 15 6 0 -0.758541 0.694808 -0.970819 16 6 0 -0.758564 -0.694406 -0.971158 17 6 0 -2.403972 -0.000137 0.418839 18 1 0 -0.506392 1.344961 -1.791942 19 1 0 -0.506165 -1.344271 -1.792422 20 1 0 -3.487442 -0.000096 0.240866 21 8 0 -1.815963 1.147934 -0.185483 22 8 0 -1.815993 -1.147890 -0.186089 23 1 0 -2.199375 -0.000413 1.498294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100134 1.0127209 0.9486773 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.256057729048 2.578554928226 0.148323947308 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 2.256057729048 2.578554928226 0.148323947308 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 2.256057729048 2.578554928226 0.148323947308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.256057729048 2.578554928226 0.148323947308 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986411837100 1.330688865650 -1.373069491041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986411837100 1.330688865650 -1.373069491041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986411837100 1.330688865650 -1.373069491041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986411837100 1.330688865650 -1.373069491041 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.986773229633 -1.329586865388 -1.373545422601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.986773229633 -1.329586865388 -1.373545422601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.986773229633 -1.329586865388 -1.373545422601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.986773229633 -1.329586865388 -1.373545422601 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.256894794957 -2.578640470757 0.147412821257 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 2.256894794957 -2.578640470757 0.147412821257 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 2.256894794957 -2.578640470757 0.147412821257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.256894794957 -2.578640470757 0.147412821257 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497269008996 -1.472954255931 2.676862575931 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497269008996 -1.472954255931 2.676862575931 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497269008996 -1.472954255931 2.676862575931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497269008996 -1.472954255931 2.676862575931 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.497447791393 1.471577607764 2.677528977438 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.497447791393 1.471577607764 2.677528977438 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.497447791393 1.471577607764 2.677528977438 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.497447791393 1.471577607764 2.677528977438 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006573886595 -2.350573792003 -2.838861048746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006573886595 -2.350573792003 -2.838861048746 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.005903108302 2.352504592514 -2.838019683202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.005903108302 2.352504592514 -2.838019683202 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056606427228 4.619793914890 -0.022274214957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.056606427228 4.619793914890 -0.022274214957 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.057932152636 -4.619838060077 -0.024273906036 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 2.057932152636 -4.619838060077 -0.024273906036 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.342407035801 -2.237296428566 3.240327879617 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 -0.342407035801 -2.237296428566 3.240327879617 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.848341340534 -2.159029140882 4.096777873348 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 2.848341340534 -2.159029140882 4.096777873348 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.341791210600 2.235841457846 3.242461283257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.341791210600 2.235841457846 3.242461283257 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.849493238232 2.156751332712 4.096951971469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.849493238232 2.156751332712 4.096951971469 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433434932325 1.312997687713 -1.834581982127 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433434932325 1.312997687713 -1.834581982127 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433434932325 1.312997687713 -1.834581982127 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433434932325 1.312997687713 -1.834581982127 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433478697380 -1.312237155111 -1.835221897870 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 -1.433478697380 -1.312237155111 -1.835221897870 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 -1.433478697380 -1.312237155111 -1.835221897870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433478697380 -1.312237155111 -1.835221897870 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.542848699216 -0.000259679399 0.791490090533 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.542848699216 -0.000259679399 0.791490090533 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.542848699216 -0.000259679399 0.791490090533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.542848699216 -0.000259679399 0.791490090533 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.956943035105 2.541607294208 -3.386280265877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.956943035105 2.541607294208 -3.386280265877 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956513916010 -2.540304238309 -3.387186491050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956513916010 -2.540304238309 -3.387186491050 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.590310197792 -0.000181425049 0.455170362872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.590310197792 -0.000181425049 0.455170362872 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 -3.431673588338 2.169280054179 -0.350512815164 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 O21 Shell 60 SP 3 bf 159 - 162 -3.431673588338 2.169280054179 -0.350512815164 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 O21 Shell 61 SP 1 bf 163 - 166 -3.431673588338 2.169280054179 -0.350512815164 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 -3.431673588338 2.169280054179 -0.350512815164 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 -3.431729011192 -2.169197396919 -0.351656859010 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 O22 Shell 64 SP 3 bf 174 - 177 -3.431729011192 -2.169197396919 -0.351656859010 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 O22 Shell 65 SP 1 bf 178 - 181 -3.431729011192 -2.169197396919 -0.351656859010 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 -3.431729011192 -2.169197396919 -0.351656859010 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.156216335217 -0.000780741970 2.831365919723 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 -4.156216335217 -0.000780741970 2.831365919723 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 650.5300544643 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\TS\Exo\TS\TS(6-31G).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) = -500.488668989 A.U. after 1 cycles NFock= 1 Conv=0.26D-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. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.59D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 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 -19.17682 -10.29229 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 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 -- -0.44670 -0.44356 -0.44103 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -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 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22890 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49141 0.50831 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54866 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72292 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84212 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91387 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00793 1.01440 1.02294 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14917 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25128 1.26436 Alpha virt. eigenvalues -- 1.36724 1.37047 1.39831 1.42698 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47572 1.49202 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66111 1.72045 1.72342 1.75843 Alpha virt. eigenvalues -- 1.77088 1.79419 1.86000 1.87778 1.88535 Alpha virt. eigenvalues -- 1.90841 1.93561 1.95824 1.97653 1.97837 Alpha virt. eigenvalues -- 1.98098 2.00052 2.01936 2.04164 2.08891 Alpha virt. eigenvalues -- 2.12021 2.14083 2.16013 2.23016 2.25487 Alpha virt. eigenvalues -- 2.26200 2.27996 2.29192 2.30962 2.31856 Alpha virt. eigenvalues -- 2.37113 2.40151 2.43432 2.44808 2.45145 Alpha virt. eigenvalues -- 2.48408 2.52221 2.54536 2.59888 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69295 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76589 2.80389 2.86687 2.87997 2.94457 Alpha virt. eigenvalues -- 3.10574 3.13120 4.00618 4.10574 4.12766 Alpha virt. eigenvalues -- 4.25204 4.26809 4.36207 4.37016 4.44858 Alpha virt. eigenvalues -- 4.48934 4.64964 4.87446 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29229 -10.23860 -10.23801 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 2 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S -0.00054 0.00102 -0.00080 0.00149 -0.00368 7 3PX 0.00009 0.00009 0.00019 -0.00090 0.00076 8 3PY 0.00028 -0.00040 0.00067 -0.00037 0.00137 9 3PZ -0.00016 -0.00018 -0.00037 0.00000 0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 11 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 13 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 15 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00004 0.00011 -0.00007 -0.00010 0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00053 -0.00104 0.00019 0.00040 0.00110 22 3PX -0.00023 0.00041 -0.00024 0.00002 -0.00054 23 3PY -0.00026 0.00006 -0.00025 0.00018 -0.00035 24 3PZ 0.00018 -0.00022 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 32 2S 0.00011 -0.00001 -0.00007 -0.00010 -0.00006 33 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 34 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 35 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 36 3S -0.00114 0.00026 0.00019 0.00041 -0.00110 37 3PX 0.00045 -0.00012 -0.00024 0.00002 0.00054 38 3PY -0.00013 0.00024 0.00025 -0.00017 -0.00035 39 3PZ -0.00026 0.00012 0.00019 -0.00007 -0.00056 40 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 41 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 42 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 43 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 44 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 45 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 46 4 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 47 2S -0.00015 0.00002 0.00012 -0.00041 -0.00085 48 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 51 3S 0.00112 -0.00027 -0.00079 0.00147 0.00369 52 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 53 3PY 0.00046 -0.00017 -0.00067 0.00036 0.00137 54 3PZ -0.00013 -0.00019 -0.00037 0.00000 -0.00002 55 4XX 0.00003 0.00001 0.00004 -0.00005 -0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00013 -0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 59 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S -0.00001 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX -0.00002 0.00002 0.00006 0.00013 0.00015 64 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 66 3S -0.00008 0.00049 0.00051 -0.00023 0.00029 67 3PX 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4XY 0.00000 0.00000 0.00000 0.00000 0.00161 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00029 0.00002 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 -0.00006 0.00002 -0.00005 0.00000 181 3PZ 0.00163 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00614 -0.00001 0.00000 0.00009 0.00000 189 2S -0.03003 -0.00022 -0.00014 0.00078 0.00002 171 172 173 174 175 171 4XZ 0.00045 172 4YZ 0.00000 0.00151 173 22 O 1S 0.00000 0.00000 2.07557 174 2S 0.00000 0.00000 -0.04159 0.50359 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64791 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04102 0.45245 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20361 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00456 0.00000 184 4ZZ 0.00000 0.00000 -0.00047 -0.00299 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00003 0.00000 -0.00004 0.00002 189 2S 0.00003 -0.00016 0.00005 -0.00073 0.00089 176 177 178 179 180 176 2PY 0.66565 177 2PZ 0.00000 0.71647 178 3S 0.00000 0.00000 0.75616 179 3PX 0.00000 0.00000 0.00000 0.26577 180 3PY 0.21183 0.00000 0.00000 0.00000 0.26982 181 3PZ 0.00000 0.23209 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00451 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 -0.00026 -0.00186 0.00062 -0.00064 189 2S -0.00090 -0.00756 -0.00584 0.00419 -0.00311 181 182 183 184 185 181 3PZ 0.30847 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00614 -0.00001 0.00000 0.00009 0.00000 189 2S -0.03004 -0.00022 -0.00014 0.00078 0.00002 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00001 0.00003 0.22401 189 2S 0.00003 -0.00016 0.12139 0.19882 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61236 4 2PY 0.72535 5 2PZ 0.68245 6 3S 0.59621 7 3PX 0.32767 8 3PY 0.24311 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64894 19 2PY 0.74794 20 2PZ 0.68318 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20204 24 3PZ 0.30107 25 4XX -0.01177 26 4YY 0.00155 27 4ZZ -0.00527 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99191 32 2S 0.70501 33 2PX 0.64893 34 2PY 0.74796 35 2PZ 0.68316 36 3S 0.50002 37 3PX 0.32201 38 3PY 0.20201 39 3PZ 0.30107 40 4XX -0.01177 41 4YY 0.00154 42 4ZZ -0.00527 43 4XY 0.00869 44 4XZ 0.00540 45 4YZ 0.00997 46 4 C 1S 1.99262 47 2S 0.70384 48 2PX 0.61233 49 2PY 0.72536 50 2PZ 0.68245 51 3S 0.59616 52 3PX 0.32771 53 3PY 0.24310 54 3PZ 0.25795 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00661 60 4YZ 0.00631 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72498 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58936 67 3PX 0.33284 68 3PY 0.27010 69 3PZ 0.28727 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00717 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99220 77 2S 0.68132 78 2PX 0.72499 79 2PY 0.68460 80 2PZ 0.69614 81 3S 0.58935 82 3PX 0.33283 83 3PY 0.27008 84 3PZ 0.28729 85 4XX 0.00505 86 4YY -0.00217 87 4ZZ -0.00062 88 4XY 0.00716 89 4XZ 0.00969 90 4YZ 0.00762 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34360 97 10 H 1S 0.53359 98 2S 0.34361 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53199 104 2S 0.32148 105 14 H 1S 0.52953 106 2S 0.32408 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59315 110 2PY 0.75712 111 2PZ 0.65428 112 3S 0.49500 113 3PX 0.25384 114 3PY 0.17401 115 3PZ 0.26763 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75708 126 2PZ 0.65432 127 3S 0.49497 128 3PX 0.25384 129 3PY 0.17398 130 3PZ 0.26766 131 4XX -0.00742 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01090 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73007 140 2PY 0.53059 141 2PZ 0.72487 142 3S 0.45533 143 3PX 0.24771 144 3PY 0.09850 145 3PZ 0.23695 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 H 1S 0.52971 153 2S 0.30213 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.54013 157 2S 0.30932 158 21 O 1S 1.99234 159 2S 0.89932 160 2PX 0.93698 161 2PY 0.96354 162 2PZ 1.01236 163 3S 1.00625 164 3PX 0.52125 165 3PY 0.55958 166 3PZ 0.56879 167 4XX 0.00128 168 4YY -0.00122 169 4ZZ -0.00484 170 4XY 0.00765 171 4XZ 0.00371 172 4YZ 0.00695 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93698 176 2PY 0.96361 177 2PZ 1.01230 178 3S 1.00624 179 3PX 0.52123 180 3PY 0.55963 181 3PZ 0.56873 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00484 185 4XY 0.00765 186 4XZ 0.00371 187 4YZ 0.00696 188 23 H 1S 0.54161 189 2S 0.31786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999281 0.553402 -0.043941 -0.022713 -0.033016 0.374470 2 C 0.553402 4.906301 0.509907 -0.043945 -0.031232 -0.023516 3 C -0.043941 0.509907 4.906154 0.553479 -0.023520 -0.031231 4 C -0.022713 -0.043945 0.553479 4.999216 0.374482 -0.033028 5 C -0.033016 -0.031232 -0.023520 0.374482 5.060599 0.333675 6 C 0.374470 -0.023516 -0.031231 -0.033028 0.333675 5.060588 7 H 0.006077 -0.051754 0.367129 -0.052124 0.005698 -0.000156 8 H -0.052128 0.367133 -0.051748 0.006076 -0.000155 0.005698 9 H 0.361915 -0.042417 0.007379 0.000137 0.005214 -0.051199 10 H 0.000137 0.007379 -0.042414 0.361912 -0.051201 0.005215 11 H 0.001387 0.001074 0.003491 -0.033823 0.352739 -0.027676 12 H 0.002386 0.001686 -0.005857 -0.039427 0.375818 -0.034062 13 H -0.033810 0.003494 0.001073 0.001391 -0.027679 0.352755 14 H -0.039439 -0.005868 0.001690 0.002382 -0.034060 0.375816 15 C 0.109656 -0.016911 -0.022825 -0.006324 -0.014412 -0.004130 16 C -0.006322 -0.022841 -0.016869 0.109607 -0.004108 -0.014423 17 C 0.000260 -0.000127 -0.000127 0.000260 -0.000451 -0.000450 18 H -0.018630 -0.004216 0.002104 0.001041 0.000285 0.000462 19 H 0.001041 0.002107 -0.004214 -0.018610 0.000459 0.000286 20 H -0.000074 0.000006 0.000006 -0.000074 0.000066 0.000066 21 O -0.010797 0.000581 0.000474 -0.000388 0.000319 -0.004487 22 O -0.000389 0.000474 0.000579 -0.010786 -0.004499 0.000321 23 H 0.000715 -0.000062 -0.000062 0.000715 0.000523 0.000519 7 8 9 10 11 12 1 C 0.006077 -0.052128 0.361915 0.000137 0.001387 0.002386 2 C -0.051754 0.367133 -0.042417 0.007379 0.001074 0.001686 3 C 0.367129 -0.051748 0.007379 -0.042414 0.003491 -0.005857 4 C -0.052124 0.006076 0.000137 0.361912 -0.033823 -0.039427 5 C 0.005698 -0.000155 0.005214 -0.051201 0.352739 0.375818 6 C -0.000156 0.005698 -0.051199 0.005215 -0.027676 -0.034062 7 H 0.624220 -0.007408 -0.000145 -0.007995 -0.000199 -0.000050 8 H -0.007408 0.624215 -0.007994 -0.000145 0.000017 -0.000001 9 H -0.000145 -0.007994 0.613626 -0.000004 -0.000156 -0.000112 10 H -0.007995 -0.000145 -0.000004 0.613630 -0.000664 -0.000657 11 H -0.000199 0.000017 -0.000156 -0.000664 0.605968 -0.042573 12 H -0.000050 -0.000001 -0.000112 -0.000657 -0.042573 0.602093 13 H 0.000017 -0.000199 -0.000668 -0.000156 -0.012414 0.004404 14 H -0.000001 -0.000050 -0.000655 -0.000112 0.004406 -0.012446 15 C -0.000074 0.000631 -0.008905 0.001098 0.000553 0.000341 16 C 0.000631 -0.000074 0.001100 -0.008896 -0.010515 0.002064 17 C 0.000000 0.000000 -0.000038 -0.000038 -0.000292 -0.000014 18 H 0.000020 0.000298 -0.000381 -0.000033 -0.000050 0.000003 19 H 0.000298 0.000020 -0.000034 -0.000379 0.000522 -0.000059 20 H 0.000000 0.000000 0.000000 0.000000 0.000259 -0.000002 21 O 0.000001 -0.000014 0.000524 -0.000011 0.000124 -0.000028 22 O -0.000014 0.000001 -0.000011 0.000523 0.013084 0.000029 23 H 0.000000 0.000000 0.000009 0.000009 -0.001807 0.000089 13 14 15 16 17 18 1 C -0.033810 -0.039439 0.109656 -0.006322 0.000260 -0.018630 2 C 0.003494 -0.005868 -0.016911 -0.022841 -0.000127 -0.004216 3 C 0.001073 0.001690 -0.022825 -0.016869 -0.000127 0.002104 4 C 0.001391 0.002382 -0.006324 0.109607 0.000260 0.001041 5 C -0.027679 -0.034060 -0.014412 -0.004108 -0.000451 0.000285 6 C 0.352755 0.375816 -0.004130 -0.014423 -0.000450 0.000462 7 H 0.000017 -0.000001 -0.000074 0.000631 0.000000 0.000020 8 H -0.000199 -0.000050 0.000631 -0.000074 0.000000 0.000298 9 H -0.000668 -0.000655 -0.008905 0.001100 -0.000038 -0.000381 10 H -0.000156 -0.000112 0.001098 -0.008896 -0.000038 -0.000033 11 H -0.012414 0.004406 0.000553 -0.010515 -0.000292 -0.000050 12 H 0.004404 -0.012446 0.000341 0.002064 -0.000014 0.000003 13 H 0.605937 -0.042562 -0.010493 0.000553 -0.000291 0.000521 14 H -0.042562 0.602089 0.002065 0.000341 -0.000014 -0.000059 15 C -0.010493 0.002065 4.923711 0.490239 -0.058177 0.381039 16 C 0.000553 0.000341 0.490239 4.923694 -0.058173 -0.042178 17 C -0.000291 -0.000014 -0.058177 -0.058173 4.669088 0.005649 18 H 0.000521 -0.000059 0.381039 -0.042178 0.005649 0.540701 19 H -0.000050 0.000003 -0.042176 0.381033 0.005650 -0.000192 20 H 0.000259 -0.000002 0.003983 0.003983 0.366238 0.000081 21 O 0.013064 0.000029 0.230649 -0.039182 0.255655 -0.036733 22 O 0.000123 -0.000028 -0.039186 0.230672 0.255654 0.002500 23 H -0.001801 0.000088 0.004888 0.004888 0.360609 -0.000394 19 20 21 22 23 1 C 0.001041 -0.000074 -0.010797 -0.000389 0.000715 2 C 0.002107 0.000006 0.000581 0.000474 -0.000062 3 C -0.004214 0.000006 0.000474 0.000579 -0.000062 4 C -0.018610 -0.000074 -0.000388 -0.010786 0.000715 5 C 0.000459 0.000066 0.000319 -0.004499 0.000523 6 C 0.000286 0.000066 -0.004487 0.000321 0.000519 7 H 0.000298 0.000000 0.000001 -0.000014 0.000000 8 H 0.000020 0.000000 -0.000014 0.000001 0.000000 9 H -0.000034 0.000000 0.000524 -0.000011 0.000009 10 H -0.000379 0.000000 -0.000011 0.000523 0.000009 11 H 0.000522 0.000259 0.000124 0.013084 -0.001807 12 H -0.000059 -0.000002 -0.000028 0.000029 0.000089 13 H -0.000050 0.000259 0.013064 0.000123 -0.001801 14 H 0.000003 -0.000002 0.000029 -0.000028 0.000088 15 C -0.042176 0.003983 0.230649 -0.039186 0.004888 16 C 0.381033 0.003983 -0.039182 0.230672 0.004888 17 C 0.005650 0.366238 0.255655 0.255654 0.360609 18 H -0.000192 0.000081 -0.036733 0.002500 -0.000394 19 H 0.540673 0.000081 0.002500 -0.036732 -0.000394 20 H 0.000081 0.618244 -0.035459 -0.035461 -0.072749 21 O 0.002500 -0.035459 8.190592 -0.042490 -0.050962 22 O -0.036732 -0.035461 -0.042490 8.190525 -0.050959 23 H -0.000394 -0.072749 -0.050962 -0.050959 0.665599 Mulliken charges: 1 1 C -0.149468 2 C -0.110655 3 C -0.110657 4 C -0.149457 5 C -0.285546 6 C -0.285514 7 H 0.115829 8 H 0.115827 9 H 0.122813 10 H 0.122803 11 H 0.146545 12 H 0.146376 13 H 0.146530 14 H 0.146387 15 C 0.074761 16 C 0.074776 17 C 0.199128 18 H 0.168162 19 H 0.168166 20 H 0.150550 21 O -0.473961 22 O -0.473932 23 H 0.140538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026654 2 C 0.005172 3 C 0.005171 4 C -0.026655 5 C 0.007375 6 C 0.007402 15 C 0.242923 16 C 0.242942 17 C 0.490216 21 O -0.473961 22 O -0.473932 APT charges: 1 1 C 0.123587 2 C -0.099300 3 C -0.099086 4 C 0.123446 5 C 0.068949 6 C 0.068947 7 H 0.001909 8 H 0.001919 9 H -0.027076 10 H -0.027089 11 H -0.021301 12 H -0.041898 13 H -0.021311 14 H -0.041897 15 C 0.345686 16 C 0.345783 17 C 0.788368 18 H 0.008170 19 H 0.008194 20 H -0.078286 21 O -0.678429 22 O -0.678592 23 H -0.070691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096511 2 C -0.097382 3 C -0.097177 4 C 0.096356 5 C 0.005751 6 C 0.005739 15 C 0.353855 16 C 0.353977 17 C 0.639390 21 O -0.678429 22 O -0.678592 Electronic spatial extent (au): = 1462.8914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2906 Y= -0.0001 Z= -0.2500 Tot= 0.3834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0637 YY= -66.2573 ZZ= -61.0974 XY= 0.0004 XZ= -2.5931 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5909 YY= -1.7845 ZZ= 3.3754 XY= 0.0004 XZ= -2.5931 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3309 YYY= 0.0027 ZZZ= -4.5918 XYY= 4.5854 XXY= -0.0022 XXZ= 2.3264 XZZ= -4.2916 YZZ= -0.0009 YYZ= -4.6299 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3515 YYYY= -454.0191 ZZZZ= -400.8283 XXXY= 0.0058 XXXZ= -25.2508 YYYX= -0.0014 YYYZ= -0.0010 ZZZX= 1.4242 ZZZY= 0.0041 XXYY= -270.3083 XXZZ= -230.4618 YYZZ= -137.0192 XXYZ= -0.0055 YYXZ= -2.4750 ZZXY= -0.0024 N-N= 6.505300544643D+02 E-N=-2.466028520217D+03 KE= 4.958567058586D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026241 2 O -19.176824 29.026263 3 O -10.292293 15.888379 4 O -10.238595 15.880969 5 O -10.238013 15.892083 6 O -10.186439 15.889950 7 O -10.186417 15.884562 8 O -10.180376 15.882765 9 O -10.180199 15.889178 10 O -10.169367 15.876088 11 O -10.168865 15.885789 12 O -1.107168 2.296503 13 O -1.013191 2.785731 14 O -0.829085 1.400530 15 O -0.765907 1.721679 16 O -0.733700 1.473758 17 O -0.728679 1.513934 18 O -0.643755 1.895247 19 O -0.614527 1.756468 20 O -0.603993 1.457261 21 O -0.584679 1.408522 22 O -0.532375 1.336052 23 O -0.511543 1.178823 24 O -0.494179 0.996054 25 O -0.470197 1.352465 26 O -0.446704 1.573953 27 O -0.443558 1.143125 28 O -0.441032 1.573664 29 O -0.405584 1.357455 30 O -0.397906 1.212959 31 O -0.389638 1.719013 32 O -0.384150 1.292360 33 O -0.373295 1.575535 34 O -0.355254 2.365895 35 O -0.348822 1.413739 36 O -0.328582 1.797209 37 O -0.319429 1.470166 38 O -0.317082 1.391301 39 O -0.286264 1.368419 40 O -0.198007 1.279498 41 O -0.185596 1.798767 42 V -0.006992 1.479484 43 V 0.010187 1.673744 44 V 0.083785 0.940121 45 V 0.112325 0.984561 46 V 0.119131 1.770046 47 V 0.122456 1.842869 48 V 0.123153 1.000033 49 V 0.135168 1.073450 50 V 0.144240 1.535430 51 V 0.145254 1.041154 52 V 0.163948 1.653362 53 V 0.171437 1.388283 54 V 0.177644 1.367866 55 V 0.192706 1.270985 56 V 0.197775 2.353510 57 V 0.202996 1.219625 58 V 0.228904 1.314180 59 V 0.236114 1.143605 60 V 0.242725 1.412818 61 V 0.249109 1.439828 62 V 0.304382 1.683486 63 V 0.313626 1.479585 64 V 0.326618 1.752435 65 V 0.370135 2.525485 66 V 0.432156 1.929568 67 V 0.473980 1.814283 68 V 0.477976 1.842675 69 V 0.491405 1.616071 70 V 0.508310 2.036394 71 V 0.523164 2.095481 72 V 0.546532 2.522386 73 V 0.547867 1.755763 74 V 0.548663 2.108101 75 V 0.568908 2.371639 76 V 0.579337 2.171886 77 V 0.607428 2.323828 78 V 0.613349 1.950944 79 V 0.618224 1.942502 80 V 0.636304 2.358912 81 V 0.663084 2.521675 82 V 0.678632 2.532045 83 V 0.712833 2.399390 84 V 0.722921 2.418482 85 V 0.740944 2.512570 86 V 0.751894 2.579624 87 V 0.775368 2.174907 88 V 0.795737 2.393576 89 V 0.798764 2.614787 90 V 0.810722 2.532816 91 V 0.828468 2.500794 92 V 0.842122 2.286008 93 V 0.854432 2.766070 94 V 0.864510 2.706382 95 V 0.880595 2.596986 96 V 0.884435 2.489493 97 V 0.885197 2.710820 98 V 0.887091 2.868324 99 V 0.898060 2.577214 100 V 0.913868 2.700529 101 V 0.937164 2.656213 102 V 0.940311 2.589468 103 V 0.951232 2.714818 104 V 1.007927 2.256350 105 V 1.014395 2.336621 106 V 1.022935 2.836119 107 V 1.027252 2.464589 108 V 1.092085 3.076097 109 V 1.099203 2.654259 110 V 1.114136 2.823712 111 V 1.149174 2.615962 112 V 1.151879 2.999732 113 V 1.189465 2.470793 114 V 1.204050 2.548255 115 V 1.251276 2.394755 116 V 1.264365 2.522582 117 V 1.367240 2.620145 118 V 1.370473 2.851624 119 V 1.398311 2.557473 120 V 1.426984 2.655001 121 V 1.432151 2.569721 122 V 1.438583 2.643930 123 V 1.475723 2.604534 124 V 1.492024 2.727322 125 V 1.526428 2.731814 126 V 1.585297 2.729131 127 V 1.639996 2.848089 128 V 1.661112 2.867904 129 V 1.720451 2.847017 130 V 1.723425 2.956804 131 V 1.758428 2.889978 132 V 1.770878 3.084044 133 V 1.794189 3.089675 134 V 1.860000 3.080322 135 V 1.877778 3.222962 136 V 1.885347 3.369059 137 V 1.908412 3.243997 138 V 1.935607 3.247734 139 V 1.958237 3.419210 140 V 1.976527 3.549596 141 V 1.978372 3.697012 142 V 1.980980 3.554166 143 V 2.000518 3.502263 144 V 2.019358 3.666708 145 V 2.041640 3.521246 146 V 2.088912 3.490914 147 V 2.120206 3.689780 148 V 2.140826 3.518021 149 V 2.160133 3.640353 150 V 2.230159 3.506075 151 V 2.254866 3.549705 152 V 2.262002 3.557584 153 V 2.279962 3.600199 154 V 2.291916 3.680608 155 V 2.309617 3.817092 156 V 2.318559 3.601952 157 V 2.371131 3.779142 158 V 2.401511 3.844998 159 V 2.434321 3.874933 160 V 2.448082 3.771362 161 V 2.451446 3.854240 162 V 2.484083 3.927503 163 V 2.522210 3.909153 164 V 2.545362 4.007404 165 V 2.598883 4.362490 166 V 2.627412 4.427916 167 V 2.645177 4.262203 168 V 2.675678 4.223211 169 V 2.692949 4.304470 170 V 2.694416 4.369027 171 V 2.736155 4.291609 172 V 2.765889 4.302954 173 V 2.803891 4.577693 174 V 2.866867 4.485886 175 V 2.879968 4.651955 176 V 2.944565 4.768121 177 V 3.105739 4.916561 178 V 3.131195 4.838686 179 V 4.006181 10.862315 180 V 4.105743 10.794558 181 V 4.127660 10.147723 182 V 4.252036 10.394543 183 V 4.268088 10.250371 184 V 4.362065 10.479323 185 V 4.370164 10.258776 186 V 4.448582 10.340633 187 V 4.489337 10.367720 188 V 4.649636 10.705329 189 V 4.874462 11.552386 Total kinetic energy from orbitals= 4.958567058586D+02 Exact polarizability: 121.184 0.002 96.578 -6.403 -0.001 86.092 Approx polarizability: 204.006 0.011 180.121 -8.216 0.004 127.244 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 --- -528.7251 -6.6140 -0.0004 -0.0002 0.0004 1.3024 Low frequencies --- 12.4845 98.5502 123.5124 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5807976 5.1133845 8.9908740 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 -- -528.7251 98.5455 123.5090 Red. masses -- 6.9485 4.2688 2.4737 Frc consts -- 1.1445 0.0244 0.0222 IR Inten -- 0.4116 0.0098 10.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 2 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 3 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 4 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 5 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 6 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 7 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 10 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 11 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 12 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 13 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 14 1 -0.11 -0.02 0.11 -0.07 -0.10 -0.02 0.06 -0.01 0.02 15 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 16 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 18 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 19 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 20 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 21 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 22 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 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 -- 135.1661 173.0475 200.0793 Red. masses -- 4.5169 4.0328 1.8494 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4379 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 3 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 6 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 10 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 12 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 13 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 14 1 -0.20 -0.04 0.23 0.30 0.00 0.02 -0.42 0.21 0.10 15 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 16 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 17 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 18 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 21 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 22 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 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 -- 244.2401 278.3665 369.6591 Red. masses -- 6.9566 4.5429 3.0234 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3910 0.2544 0.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 13 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 14 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 18 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 21 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 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 -- 507.8185 539.4645 592.8983 Red. masses -- 4.7172 4.0286 3.8949 Frc consts -- 0.7167 0.6908 0.8067 IR Inten -- 6.5661 0.8372 0.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 2 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 3 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 4 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 5 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 6 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 7 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 8 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 9 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 10 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 11 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 12 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 14 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 15 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 16 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 19 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 20 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 22 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 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 -- 595.6368 707.3869 745.7523 Red. masses -- 5.4315 1.2349 5.6438 Frc consts -- 1.1354 0.3641 1.8493 IR Inten -- 0.8944 31.5987 1.8718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 4 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 6 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 7 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 8 1 -0.03 -0.21 0.07 0.31 0.03 0.24 0.27 0.07 0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 11 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 12 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 13 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 14 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 15 6 0.05 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 16 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 18 1 0.20 0.00 0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 19 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 20 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 21 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 22 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 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 -- 782.8877 811.9894 834.9076 Red. masses -- 1.2028 1.8120 1.4811 Frc consts -- 0.4343 0.7039 0.6083 IR Inten -- 8.7268 0.0034 19.2759 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 2 6 0.03 0.00 0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 3 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 4 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 6 6 0.03 0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 10 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 11 1 -0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 12 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 13 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.02 0.05 14 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 15 6 0.01 0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 16 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 18 1 -0.36 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 19 1 -0.37 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 21 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 22 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 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 -- 840.1773 855.6484 875.8192 Red. masses -- 2.2472 1.4307 3.2621 Frc consts -- 0.9346 0.6172 1.4743 IR Inten -- 0.0202 0.2012 20.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 2 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 3 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 4 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 5 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 6 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 7 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 8 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.10 9 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 10 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 11 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 12 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 13 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 14 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 16 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 19 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 20 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 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 -- 924.7940 948.6571 961.8646 Red. masses -- 2.2215 3.1668 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6121 48.4486 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 4 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 7 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 9 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 10 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 11 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 13 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 14 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 15 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 18 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 19 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 22 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 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 -- 962.5010 1007.0778 1012.0800 Red. masses -- 1.7862 5.4128 1.7600 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9548 19.7003 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 2 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 3 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 4 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 5 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 6 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 7 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 8 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 9 1 0.13 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 10 1 -0.13 0.11 0.01 -0.23 0.00 -0.03 0.48 0.00 0.34 11 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 12 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.02 -0.05 0.06 13 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 14 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 15 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 16 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.01 -0.01 17 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 18 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 19 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 20 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 21 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 22 8 0.00 0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 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 1053.6312 1071.1456 Red. masses -- 2.7683 1.9941 2.0402 Frc consts -- 1.7044 1.3043 1.3792 IR Inten -- 5.1938 5.9445 96.9491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 2 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 3 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 4 6 -0.05 -0.14 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 5 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 6 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 7 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 8 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 9 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 10 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 11 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 12 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 13 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 14 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 15 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 16 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 17 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 18 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 19 1 0.01 -0.13 0.08 -0.06 0.00 0.03 -0.29 -0.50 0.16 20 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 21 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 22 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 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 -- 1095.3003 1111.4544 1158.1996 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2542 1.1722 IR Inten -- 0.6388 0.6252 6.9866 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 5 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 7 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 11 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 12 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 13 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 14 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 15 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 16 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 17 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 18 1 -0.59 -0.11 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 19 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 20 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 21 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 22 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 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 -- 1184.5457 1184.7904 1206.1915 Red. masses -- 1.1410 1.1724 1.8399 Frc consts -- 0.9433 0.9696 1.5771 IR Inten -- 47.0242 0.0273 208.1235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 3 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 4 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 5 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 6 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 7 1 0.17 0.37 -0.15 0.17 0.37 -0.15 0.10 0.23 -0.09 8 1 0.18 -0.39 -0.16 -0.16 0.35 0.14 0.10 -0.23 -0.09 9 1 -0.19 0.02 0.38 0.29 -0.05 -0.45 -0.10 0.00 0.18 10 1 -0.18 -0.02 0.36 -0.30 -0.05 0.47 -0.10 0.00 0.18 11 1 0.06 -0.28 -0.19 0.01 -0.07 -0.04 -0.02 0.01 0.02 12 1 -0.02 0.03 0.05 0.01 -0.10 -0.04 0.07 -0.27 -0.20 13 1 0.06 0.29 -0.19 -0.01 -0.05 0.03 -0.02 -0.01 0.02 14 1 -0.02 -0.02 0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 15 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 18 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 19 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.31 0.31 -0.18 20 1 -0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 -0.09 21 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 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 -- 1208.1495 1236.3066 1298.8949 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0170 22.3006 3.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 -0.02 7 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 -0.02 -0.02 0.00 8 1 0.00 -0.01 0.00 -0.05 0.14 0.05 0.02 -0.02 0.00 9 1 -0.01 0.00 0.01 0.10 0.02 -0.03 -0.01 0.01 0.04 10 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 0.01 0.01 -0.04 11 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 -0.07 0.40 0.14 12 1 0.00 0.01 0.00 -0.10 0.41 0.33 0.04 -0.51 -0.21 13 1 0.00 -0.01 0.00 0.06 0.22 -0.21 0.07 0.40 -0.14 14 1 0.00 0.01 0.00 -0.10 -0.41 0.33 -0.04 -0.51 0.21 15 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 16 6 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 17 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 -0.03 0.05 0.02 19 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 0.03 0.05 -0.02 20 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 21 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 22 8 0.02 0.01 0.02 -0.03 0.01 0.03 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 -- 1307.2861 1318.7196 1371.3560 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0236 0.8594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 2 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 5 6 0.00 0.00 0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 6 6 0.00 0.00 -0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 7 1 -0.01 -0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 8 1 0.01 -0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 10 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 11 1 -0.01 0.04 0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 12 1 0.01 -0.05 -0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 13 1 0.01 0.04 -0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 14 1 -0.01 -0.05 0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 15 6 -0.06 0.06 0.05 0.02 -0.03 0.01 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 -0.46 -0.23 -0.16 0.08 0.04 0.00 0.00 0.00 19 1 -0.38 -0.46 0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 0.00 0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 21 8 -0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 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 -- 1403.4416 1453.8322 1464.5444 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1960 1.6844 IR Inten -- 2.7742 81.0404 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 4 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 5 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 6 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 7 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 8 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 9 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 10 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 11 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 12 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 13 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 14 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 17 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 18 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 19 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 20 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 21 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 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 -- 1482.8141 1521.1439 1540.2793 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0226 1.3337 6.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 4 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 5 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 6 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 11 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 12 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 13 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 14 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 15 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 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 -- 1559.5880 1583.0384 1601.7221 Red. masses -- 2.9915 1.0960 3.6476 Frc consts -- 4.2871 1.6183 5.5135 IR Inten -- 8.0768 7.1179 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 2 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 3 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 4 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 5 6 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 6 6 0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 7 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 8 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 0.04 9 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 10 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 11 1 0.14 -0.07 0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 12 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 -0.11 -0.07 0.09 13 1 0.14 0.07 0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 14 1 -0.28 0.08 0.22 -0.04 0.03 0.03 0.11 -0.06 -0.09 15 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 18 1 0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 19 1 0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 20 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 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 -- 3017.4116 3020.8811 3036.3343 Red. masses -- 1.0737 1.0554 1.0695 Frc consts -- 5.7595 5.6745 5.8095 IR Inten -- 20.5776 106.4567 72.4737 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 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 6 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 7 1 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 13 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 14 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 15 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.51 0.00 -0.11 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 0.19 0.00 0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2671 3069.1042 3087.3710 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1576 6.0494 6.1418 IR Inten -- 86.6602 7.6594 35.9063 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 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 7 1 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 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 1 0.06 0.02 -0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 12 1 0.00 0.00 0.00 0.07 -0.04 0.09 0.12 -0.07 0.14 13 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 0.60 -0.24 -0.18 14 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 15 6 0.00 0.00 0.00 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 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3153.4901 3159.2539 3171.8842 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9104 5.7999 49.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3185.8059 3290.9071 3307.6459 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7643 0.0856 1.5867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 16 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 19 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 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 -- 944.884041782.071611902.37639 X 0.99987 0.00000 -0.01600 Y 0.00000 1.00000 -0.00006 Z 0.01600 0.00006 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): 1.91001 1.01272 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69936 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.78 177.70 194.47 248.98 287.87 (Kelvin) 351.41 400.51 531.86 730.64 776.17 853.05 856.99 1017.77 1072.97 1126.40 1168.27 1201.24 1208.83 1231.09 1260.11 1330.57 1364.90 1383.91 1384.82 1448.96 1456.16 1470.76 1515.94 1541.14 1575.89 1599.13 1666.39 1704.29 1704.65 1735.44 1738.26 1778.77 1868.82 1880.89 1897.34 1973.07 2019.24 2091.74 2107.15 2133.44 2188.58 2216.12 2243.90 2277.64 2304.52 4341.38 4346.37 4368.60 4404.48 4415.75 4442.03 4537.16 4545.46 4563.63 4583.66 4734.88 4758.96 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= 0.159507 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= -500.329162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.074 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 23.556 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.929 3.045 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 0.428686D-73 -73.367860 -168.935742 Total V=0 0.689099D+16 15.838281 36.468991 Vib (Bot) 0.907640D-87 -87.042086 -200.421810 Vib (Bot) 1 0.208315D+01 0.318721 0.733881 Vib (Bot) 2 0.165323D+01 0.218334 0.502733 Vib (Bot) 3 0.150627D+01 0.177902 0.409636 Vib (Bot) 4 0.116340D+01 0.065730 0.151350 Vib (Bot) 5 0.996551D+00 -0.001500 -0.003454 Vib (Bot) 6 0.801258D+00 -0.096228 -0.221573 Vib (Bot) 7 0.691272D+00 -0.160351 -0.369221 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708018 Vib (Bot) 9 0.321393D+00 -0.492964 -1.135091 Vib (Bot) 10 0.293838D+00 -0.531892 -1.224727 Vib (Bot) 11 0.253685D+00 -0.595705 -1.371662 Vib (Bot) 12 0.251814D+00 -0.598921 -1.379066 Vib (V=0) 0.145900D+03 2.164056 4.982922 Vib (V=0) 1 0.264232D+01 0.421985 0.971656 Vib (V=0) 2 0.222719D+01 0.347757 0.800740 Vib (V=0) 3 0.208709D+01 0.319541 0.735769 Vib (V=0) 4 0.176630D+01 0.247064 0.568885 Vib (V=0) 5 0.161495D+01 0.208159 0.479304 Vib (V=0) 6 0.144446D+01 0.159707 0.367739 Vib (V=0) 7 0.135315D+01 0.131345 0.302432 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039170 0.090192 Vib (V=0) 10 0.107995D+01 0.033403 0.076914 Vib (V=0) 11 0.106067D+01 0.025582 0.058905 Vib (V=0) 12 0.105983D+01 0.025236 0.058109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640688D+06 5.806646 13.370298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002786 0.000000221 0.000000596 2 6 -0.000002863 0.000005275 0.000000048 3 6 -0.000006091 -0.000011388 0.000008707 4 6 0.000007173 0.000003665 -0.000005304 5 6 -0.000004774 -0.000002175 -0.000009378 6 6 0.000003476 0.000000531 0.000005454 7 1 0.000000808 -0.000000609 0.000001108 8 1 0.000000140 -0.000000104 0.000000651 9 1 0.000000742 0.000000014 -0.000001603 10 1 -0.000000086 0.000000569 0.000001643 11 1 0.000004207 -0.000000177 0.000002613 12 1 0.000002138 0.000000466 -0.000002137 13 1 -0.000001506 0.000001802 -0.000000553 14 1 -0.000002528 0.000001934 0.000001915 15 6 -0.000004702 0.000000868 -0.000001421 16 6 -0.000009601 0.000003685 -0.000008442 17 6 -0.000000123 0.000008186 -0.000000852 18 1 0.000007713 0.000001010 0.000003634 19 1 0.000002320 0.000001498 0.000000372 20 1 -0.000000107 0.000000699 -0.000000972 21 8 -0.000002378 -0.000004150 0.000000054 22 8 0.000004413 -0.000010974 0.000006745 23 1 -0.000001155 -0.000000846 -0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011388 RMS 0.000004119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011517 RMS 0.000001617 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 0.03676 Eigenvalues --- 0.03991 0.04144 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07162 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15480 0.16306 Eigenvalues --- 0.18368 0.18745 0.23371 0.24269 0.26917 Eigenvalues --- 0.27587 0.29671 0.30154 0.30785 0.32288 Eigenvalues --- 0.32447 0.32888 0.34623 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41333 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R4 R11 D77 D79 D83 1 0.56549 0.56528 -0.16959 0.16957 0.14497 D86 D75 D73 R19 D1 1 -0.14492 -0.11840 0.11836 -0.11434 -0.11056 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015933 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 4.37560 0.00000 0.00000 0.00028 0.00028 4.37588 R5 2.66028 0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62029 -0.00001 0.00000 0.00000 0.00000 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37647 0.00000 0.00000 -0.00056 -0.00056 4.37591 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R17 4.44009 0.00000 0.00000 0.00107 0.00107 4.44116 R18 4.44087 0.00000 0.00000 0.00029 0.00029 4.44116 R19 2.62523 0.00000 0.00000 0.00001 0.00001 2.62525 R20 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R21 2.63223 0.00000 0.00000 -0.00003 -0.00003 2.63220 R22 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63218 0.00000 0.00000 0.00003 0.00003 2.63220 R24 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R25 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R26 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R27 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 A1 2.09872 0.00000 0.00000 0.00006 0.00006 2.09877 A2 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08081 A3 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A4 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63579 A6 1.73918 0.00000 0.00000 0.00006 0.00006 1.73924 A7 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A8 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A9 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A10 2.06746 0.00000 0.00000 -0.00004 -0.00004 2.06741 A11 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A12 2.09936 0.00000 0.00000 0.00003 0.00003 2.09938 A13 2.09887 0.00000 0.00000 -0.00009 -0.00009 2.09878 A14 2.08080 0.00000 0.00000 0.00001 0.00001 2.08081 A15 1.72723 0.00000 0.00000 0.00011 0.00011 1.72733 A16 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A17 1.63560 0.00000 0.00000 0.00018 0.00018 1.63578 A18 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A19 1.96748 0.00000 0.00000 0.00004 0.00004 1.96752 A20 1.91094 0.00000 0.00000 0.00005 0.00005 1.91100 A21 1.87955 0.00000 0.00000 -0.00008 -0.00008 1.87947 A22 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A23 1.90730 0.00000 0.00000 -0.00002 -0.00002 1.90728 A24 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A25 1.96757 0.00000 0.00000 -0.00005 -0.00005 1.96752 A26 1.91103 0.00000 0.00000 -0.00003 -0.00003 1.91100 A27 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A28 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A29 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A30 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A31 2.15583 0.00000 0.00000 -0.00015 -0.00015 2.15568 A32 2.15543 0.00000 0.00000 0.00025 0.00025 2.15568 A33 1.86435 0.00000 0.00000 -0.00005 -0.00005 1.86430 A34 1.54430 0.00000 0.00000 -0.00016 -0.00016 1.54414 A35 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21847 0.00000 0.00000 0.00006 0.00006 2.21853 A37 1.90226 0.00000 0.00000 0.00001 0.00001 1.90228 A38 1.99446 0.00000 0.00000 0.00006 0.00006 1.99452 A39 1.86423 0.00000 0.00000 0.00006 0.00006 1.86429 A40 1.54403 0.00000 0.00000 0.00010 0.00010 1.54413 A41 1.86566 0.00000 0.00000 -0.00008 -0.00008 1.86557 A42 2.21860 0.00000 0.00000 -0.00006 -0.00006 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A45 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A46 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A47 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A48 1.87430 0.00000 0.00000 0.00002 0.00002 1.87432 A49 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A51 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A52 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A53 1.05570 0.00000 0.00000 -0.00017 -0.00017 1.05553 A54 1.82407 0.00000 0.00000 -0.00009 -0.00009 1.82398 A55 1.82428 0.00000 0.00000 -0.00030 -0.00030 1.82398 D1 0.60100 0.00000 0.00000 -0.00007 -0.00007 0.60093 D2 -2.78346 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D3 -2.99638 0.00000 0.00000 0.00008 0.00008 -2.99630 D4 -0.09766 0.00000 0.00000 0.00012 0.00012 -0.09754 D5 -1.13894 0.00000 0.00000 0.00011 0.00011 -1.13883 D6 1.75978 0.00000 0.00000 0.00014 0.00014 1.75992 D7 -0.56952 0.00000 0.00000 0.00030 0.00030 -0.56922 D8 -2.75039 0.00000 0.00000 0.00034 0.00034 -2.75004 D9 1.53561 0.00000 0.00000 0.00035 0.00035 1.53597 D10 3.01183 0.00000 0.00000 0.00017 0.00017 3.01200 D11 0.83096 0.00000 0.00000 0.00021 0.00021 0.83117 D12 -1.16622 0.00000 0.00000 0.00022 0.00022 -1.16600 D13 1.22202 0.00000 0.00000 0.00017 0.00017 1.22219 D14 -0.95885 0.00000 0.00000 0.00021 0.00021 -0.95864 D15 -2.95604 0.00000 0.00000 0.00022 0.00022 -2.95582 D16 0.98658 0.00000 0.00000 -0.00006 -0.00006 0.98652 D17 -1.25615 0.00000 0.00000 -0.00006 -0.00006 -1.25621 D18 3.02087 0.00000 0.00000 -0.00007 -0.00007 3.02080 D19 -1.13266 0.00000 0.00000 -0.00008 -0.00008 -1.13274 D20 2.90779 0.00000 0.00000 -0.00008 -0.00008 2.90771 D21 0.90163 0.00000 0.00000 -0.00009 -0.00009 0.90155 D22 3.11385 0.00000 0.00000 -0.00009 -0.00009 3.11376 D23 0.87111 0.00000 0.00000 -0.00008 -0.00008 0.87103 D24 -1.13505 0.00000 0.00000 -0.00009 -0.00009 -1.13514 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 2.90000 0.00000 0.00000 0.00002 0.00002 2.90002 D27 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90002 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.60073 0.00000 0.00000 -0.00019 -0.00019 -0.60092 D30 2.99620 0.00000 0.00000 0.00009 0.00009 2.99629 D31 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D32 2.78367 0.00000 0.00000 -0.00017 -0.00017 2.78350 D33 0.09742 0.00000 0.00000 0.00011 0.00011 0.09753 D34 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D35 0.56879 0.00000 0.00000 0.00042 0.00042 0.56920 D36 2.74955 0.00000 0.00000 0.00048 0.00048 2.75003 D37 -1.53646 0.00000 0.00000 0.00047 0.00047 -1.53598 D38 -3.01216 0.00000 0.00000 0.00015 0.00015 -3.01200 D39 -0.83139 0.00000 0.00000 0.00022 0.00022 -0.83118 D40 1.16579 0.00000 0.00000 0.00021 0.00021 1.16600 D41 -1.22239 0.00000 0.00000 0.00020 0.00020 -1.22219 D42 0.95838 0.00000 0.00000 0.00026 0.00026 0.95864 D43 2.95556 0.00000 0.00000 0.00026 0.00026 2.95581 D44 -0.98646 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D45 1.25629 0.00000 0.00000 -0.00007 -0.00007 1.25622 D46 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D47 1.13283 0.00000 0.00000 -0.00009 -0.00009 1.13274 D48 -2.90760 0.00000 0.00000 -0.00011 -0.00011 -2.90771 D49 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D50 -3.11367 0.00000 0.00000 -0.00008 -0.00008 -3.11376 D51 -0.87092 0.00000 0.00000 -0.00010 -0.00010 -0.87102 D52 1.13522 0.00000 0.00000 -0.00007 -0.00007 1.13514 D53 0.00045 0.00000 0.00000 -0.00044 -0.00044 0.00001 D54 2.16051 0.00000 0.00000 -0.00051 -0.00051 2.16000 D55 -2.08867 0.00000 0.00000 -0.00051 -0.00051 -2.08917 D56 -2.15945 0.00000 0.00000 -0.00053 -0.00053 -2.15998 D57 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00001 D58 2.03462 0.00000 0.00000 -0.00060 -0.00060 2.03402 D59 2.08972 0.00000 0.00000 -0.00053 -0.00053 2.08919 D60 -2.03340 0.00000 0.00000 -0.00060 -0.00060 -2.03400 D61 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00001 D62 -1.77165 0.00000 0.00000 0.00041 0.00041 -1.77125 D63 0.41982 0.00000 0.00000 0.00049 0.00049 0.42031 D64 2.49176 0.00000 0.00000 0.00047 0.00047 2.49223 D65 1.77103 0.00000 0.00000 0.00020 0.00020 1.77123 D66 -0.42060 0.00000 0.00000 0.00028 0.00028 -0.42032 D67 -2.49249 0.00000 0.00000 0.00025 0.00025 -2.49224 D68 -0.45417 0.00000 0.00000 -0.00025 -0.00025 -0.45442 D69 1.26835 0.00000 0.00000 -0.00058 -0.00058 1.26777 D70 0.45451 0.00000 0.00000 -0.00007 -0.00007 0.45443 D71 -1.26767 0.00000 0.00000 -0.00010 -0.00010 -1.26776 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 -1.76565 0.00000 0.00000 -0.00013 -0.00013 -1.76578 D74 2.00979 0.00000 0.00000 -0.00003 -0.00003 2.00976 D75 1.76599 0.00000 0.00000 -0.00020 -0.00020 1.76579 D76 0.00036 0.00000 0.00000 -0.00035 -0.00035 0.00001 D77 -2.50738 0.00000 0.00000 -0.00026 -0.00026 -2.50764 D78 -2.00980 0.00000 0.00000 0.00004 0.00004 -2.00976 D79 2.50776 0.00000 0.00000 -0.00012 -0.00012 2.50765 D80 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D81 -1.90988 0.00000 0.00000 -0.00013 -0.00013 -1.91001 D82 0.09910 0.00000 0.00000 -0.00017 -0.00017 0.09893 D83 2.69576 0.00000 0.00000 0.00003 0.00003 2.69579 D84 1.90976 0.00000 0.00000 0.00024 0.00024 1.91001 D85 -0.09914 0.00000 0.00000 0.00022 0.00022 -0.09892 D86 -2.69612 0.00000 0.00000 0.00032 0.00032 -2.69580 D87 -2.24120 0.00000 0.00000 0.00028 0.00028 -2.24091 D88 -0.15869 0.00000 0.00000 0.00030 0.00030 -0.15839 D89 1.92691 0.00000 0.00000 0.00029 0.00029 1.92720 D90 2.24123 0.00000 0.00000 -0.00032 -0.00032 2.24091 D91 0.15871 0.00000 0.00000 -0.00032 -0.00032 0.15839 D92 -1.92688 0.00000 0.00000 -0.00032 -0.00032 -1.92720 D93 2.59440 0.00000 0.00000 0.00012 0.00012 2.59452 D94 -2.59440 0.00000 0.00000 -0.00012 -0.00012 -2.59452 D95 -1.57656 0.00000 0.00000 0.00010 0.00010 -1.57646 D96 -0.48218 0.00000 0.00000 -0.00014 -0.00014 -0.48232 D97 0.48220 0.00000 0.00000 0.00012 0.00012 0.48232 D98 1.57658 0.00000 0.00000 -0.00012 -0.00012 1.57646 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-6.767751D-09 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(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,15) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0891 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3159 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5582 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0956 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0955 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,23) 2.3496 -DE/DX = 0.0 ! ! R18 R(13,23) 2.35 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,21) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2476 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.2231 -DE/DX = 0.0 ! ! A3 A(2,1,15) 98.9723 -DE/DX = 0.0 ! ! A4 A(6,1,9) 115.5321 -DE/DX = 0.0 ! ! A5 A(6,1,15) 93.7315 -DE/DX = 0.0 ! ! A6 A(9,1,15) 99.6475 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4522 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.2868 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.779 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.4565 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7781 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2842 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2563 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.2213 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9629 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.5352 -DE/DX = 0.0 ! ! A17 A(5,4,16) 93.7128 -DE/DX = 0.0 ! ! A18 A(10,4,16) 99.6533 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7282 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.489 -DE/DX = 0.0 ! ! A21 A(4,5,12) 107.6903 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.6655 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.2803 -DE/DX = 0.0 ! ! A24 A(11,5,12) 105.6683 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7333 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.494 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.6817 -DE/DX = 0.0 ! ! A28 A(5,6,13) 111.6643 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.2776 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.6703 -DE/DX = 0.0 ! ! A31 A(5,11,23) 123.5202 -DE/DX = 0.0 ! ! A32 A(6,13,23) 123.4971 -DE/DX = 0.0 ! ! A33 A(1,15,16) 106.8193 -DE/DX = 0.0 ! ! A34 A(1,15,18) 88.4817 -DE/DX = 0.0 ! ! A35 A(1,15,21) 106.8888 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.109 -DE/DX = 0.0 ! ! A37 A(16,15,21) 108.9917 -DE/DX = 0.0 ! ! A38 A(18,15,21) 114.2743 -DE/DX = 0.0 ! ! A39 A(4,16,15) 106.8126 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4665 -DE/DX = 0.0 ! ! A41 A(4,16,22) 106.8942 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1163 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9926 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2773 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.7882 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.7866 -DE/DX = 0.0 ! ! A47 A(20,17,23) 110.0606 -DE/DX = 0.0 ! ! A48 A(21,17,22) 107.3893 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8867 -DE/DX = 0.0 ! ! A50 A(22,17,23) 109.8879 -DE/DX = 0.0 ! ! A51 A(15,21,17) 106.8807 -DE/DX = 0.0 ! ! A52 A(16,22,17) 106.8818 -DE/DX = 0.0 ! ! A53 A(11,23,13) 60.4872 -DE/DX = 0.0 ! ! A54 A(11,23,17) 104.5117 -DE/DX = 0.0 ! ! A55 A(13,23,17) 104.5236 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.4349 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -159.4807 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -171.6797 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -5.5953 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -65.2565 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 100.828 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.6311 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -157.5855 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 87.9842 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) 172.5652 -DE/DX = 0.0 ! ! D11 D(9,1,6,13) 47.6107 -DE/DX = 0.0 ! ! D12 D(9,1,6,14) -66.8195 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 70.0164 -DE/DX = 0.0 ! ! D14 D(15,1,6,13) -54.9381 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) -169.3684 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 56.5271 -DE/DX = 0.0 ! ! D17 D(2,1,15,18) -71.9723 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 173.0833 -DE/DX = 0.0 ! ! D19 D(6,1,15,16) -64.8964 -DE/DX = 0.0 ! ! D20 D(6,1,15,18) 166.6042 -DE/DX = 0.0 ! ! D21 D(6,1,15,21) 51.6599 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 178.4103 -DE/DX = 0.0 ! ! D23 D(9,1,15,18) 49.9109 -DE/DX = 0.0 ! ! D24 D(9,1,15,21) -65.0335 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1578 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -166.1595 -DE/DX = 0.0 ! ! D28 D(8,2,3,7) 0.0008 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -34.4194 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 171.6698 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2462 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 159.4926 -DE/DX = 0.0 ! ! D33 D(7,3,4,10) 5.5817 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8418 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.589 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 157.5376 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) -88.0324 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -172.584 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -47.6353 -DE/DX = 0.0 ! ! D40 D(10,4,5,12) 66.7946 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -70.0376 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 54.9111 -DE/DX = 0.0 ! ! D43 D(16,4,5,12) 169.341 -DE/DX = 0.0 ! ! D44 D(3,4,16,15) -56.5201 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.98 -DE/DX = 0.0 ! ! D46 D(3,4,16,22) -173.0767 -DE/DX = 0.0 ! ! D47 D(5,4,16,15) 64.9064 -DE/DX = 0.0 ! ! D48 D(5,4,16,19) -166.5934 -DE/DX = 0.0 ! ! D49 D(5,4,16,22) -51.6501 -DE/DX = 0.0 ! ! D50 D(10,4,16,15) -178.4003 -DE/DX = 0.0 ! ! D51 D(10,4,16,19) -49.9001 -DE/DX = 0.0 ! ! D52 D(10,4,16,22) 65.0431 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0255 -DE/DX = 0.0 ! ! D54 D(4,5,6,13) 123.7879 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) -119.6718 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -123.7275 -DE/DX = 0.0 ! ! D57 D(11,5,6,13) 0.0349 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 116.5752 -DE/DX = 0.0 ! ! D59 D(12,5,6,1) 119.7323 -DE/DX = 0.0 ! ! D60 D(12,5,6,13) -116.5053 -DE/DX = 0.0 ! ! D61 D(12,5,6,14) 0.035 -DE/DX = 0.0 ! ! D62 D(4,5,11,23) -101.5082 -DE/DX = 0.0 ! ! D63 D(6,5,11,23) 24.0539 -DE/DX = 0.0 ! ! D64 D(12,5,11,23) 142.7671 -DE/DX = 0.0 ! ! D65 D(1,6,13,23) 101.4726 -DE/DX = 0.0 ! ! D66 D(5,6,13,23) -24.0989 -DE/DX = 0.0 ! ! D67 D(14,6,13,23) -142.8094 -DE/DX = 0.0 ! ! D68 D(5,11,23,13) -26.0223 -DE/DX = 0.0 ! ! D69 D(5,11,23,17) 72.6711 -DE/DX = 0.0 ! ! D70 D(6,13,23,11) 26.0413 -DE/DX = 0.0 ! ! D71 D(6,13,23,17) -72.632 -DE/DX = 0.0 ! ! D72 D(1,15,16,4) -0.0018 -DE/DX = 0.0 ! ! D73 D(1,15,16,19) -101.1645 -DE/DX = 0.0 ! ! D74 D(1,15,16,22) 115.1525 -DE/DX = 0.0 ! ! D75 D(18,15,16,4) 101.1835 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0208 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) -143.6622 -DE/DX = 0.0 ! ! D78 D(21,15,16,4) -115.1529 -DE/DX = 0.0 ! ! D79 D(21,15,16,19) 143.6843 -DE/DX = 0.0 ! ! D80 D(21,15,16,22) 0.0014 -DE/DX = 0.0 ! ! D81 D(1,15,21,17) -109.4283 -DE/DX = 0.0 ! ! D82 D(16,15,21,17) 5.678 -DE/DX = 0.0 ! ! D83 D(18,15,21,17) 154.4555 -DE/DX = 0.0 ! ! D84 D(4,16,22,17) 109.4214 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) -5.6802 -DE/DX = 0.0 ! ! D86 D(19,16,22,17) -154.4763 -DE/DX = 0.0 ! ! D87 D(20,17,21,15) -128.4111 -DE/DX = 0.0 ! ! D88 D(22,17,21,15) -9.0923 -DE/DX = 0.0 ! ! D89 D(23,17,21,15) 110.4038 -DE/DX = 0.0 ! ! D90 D(20,17,22,16) 128.4131 -DE/DX = 0.0 ! ! D91 D(21,17,22,16) 9.0932 -DE/DX = 0.0 ! ! D92 D(23,17,22,16) -110.4021 -DE/DX = 0.0 ! ! D93 D(20,17,23,11) 148.6484 -DE/DX = 0.0 ! ! D94 D(20,17,23,13) -148.6482 -DE/DX = 0.0 ! ! D95 D(21,17,23,11) -90.3302 -DE/DX = 0.0 ! ! D96 D(21,17,23,13) -27.6268 -DE/DX = 0.0 ! ! D97 D(22,17,23,11) 27.6282 -DE/DX = 0.0 ! ! D98 D(22,17,23,13) 90.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C9H12O2|HZ4315|22- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.198430682,1.3667143436,0.0783 431368|C,2.1052261717,0.7133385165,-0.7423145409|C,2.1087985223,-0.694 3886864,-0.7508018959|C,1.205428311,-1.3622974604,0.0618947601|C,0.819 3326975,-0.7859878841,1.4088855783|C,0.8156858423,0.7721583008,1.41834 97559|H,2.6397115119,-1.2288124754,-1.5362440322|H,2.6333791175,1.2598 961916,-1.5212391094|H,1.0891341977,2.4471333577,-0.0042483004|H,1.101 5765967,-2.4421636573,-0.0339103858|H,-0.1492825203,-1.1946002654,1.71 71976427|H,1.544785839,-1.1516340175,2.1488686338|H,-0.1546327914,1.17 2429274,1.7321658245|H,1.539906045,1.1321339646,2.1623094546|C,-0.7657 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peace with who you are, you'll never be content with what you have. -- Doris Mortman 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 Mar 22 10:56:24 2018.