Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6184. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30164 -0.56457 -0.48631 C 1.08045 -1.19059 0.1548 C 0.98453 -0.67229 1.61675 C 0.9845 0.88232 1.61686 C 1.0804 1.40083 0.15499 C 2.30161 0.77495 -0.48621 H 3.10691 -1.17052 -0.89335 H 1.10462 -2.28416 0.13216 H 0.07544 -1.07188 2.07786 H 0.07541 1.28181 2.07805 H 1.10453 2.49441 0.1325 H 3.10686 1.38099 -0.89316 C -0.77544 -0.96048 -1.00396 O -2.07715 -1.22645 -0.48025 C -2.59182 -0.04641 0.10058 C -0.63424 0.58705 -0.95837 H -3.64812 0.0581 -0.17631 H -2.50409 -0.08674 1.1991 O -1.86923 1.05297 -0.41321 H 1.83132 1.27338 2.18952 H 1.83136 -1.0634 2.18936 H -0.75671 -1.34207 -2.02947 H -0.5413 1.01818 -1.95993 Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C5 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 16 F B 2 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,6) 1.3395 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5541 estimate D2E/DX2 ! ! R5 R(2,8) 1.0941 estimate D2E/DX2 ! ! R6 R(2,13) 2.2 Frozen ! ! R7 R(3,4) 1.5546 estimate D2E/DX2 ! ! R8 R(3,9) 1.0949 estimate D2E/DX2 ! ! R9 R(3,21) 1.0945 estimate D2E/DX2 ! ! R10 R(4,5) 1.5541 estimate D2E/DX2 ! ! R11 R(4,10) 1.0949 estimate D2E/DX2 ! ! R12 R(4,20) 1.0945 estimate D2E/DX2 ! ! R13 R(5,6) 1.5147 estimate D2E/DX2 ! ! R14 R(5,11) 1.0941 estimate D2E/DX2 ! ! R15 R(5,16) 2.2004 Frozen ! ! R16 R(6,12) 1.0869 estimate D2E/DX2 ! ! R17 R(13,14) 1.4281 estimate D2E/DX2 ! ! R18 R(13,16) 1.5546 estimate D2E/DX2 ! ! R19 R(13,22) 1.0944 estimate D2E/DX2 ! ! R20 R(14,15) 1.4124 estimate D2E/DX2 ! ! R21 R(15,17) 1.097 estimate D2E/DX2 ! ! R22 R(15,18) 1.1027 estimate D2E/DX2 ! ! R23 R(15,19) 1.4123 estimate D2E/DX2 ! ! R24 R(16,19) 1.4281 estimate D2E/DX2 ! ! R25 R(16,23) 1.0944 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4097 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.6977 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.8865 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0651 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.7395 estimate D2E/DX2 ! ! A6 A(1,2,13) 114.4541 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.7442 estimate D2E/DX2 ! ! A8 A(3,2,13) 114.1129 estimate D2E/DX2 ! ! A9 A(8,2,13) 96.4469 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4863 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.0093 estimate D2E/DX2 ! ! A12 A(2,3,21) 108.9789 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.4025 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.9354 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.9578 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4864 estimate D2E/DX2 ! ! A17 A(3,4,10) 111.4025 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.9354 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.01 estimate D2E/DX2 ! ! A20 A(5,4,20) 108.9786 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.9571 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.0649 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.7444 estimate D2E/DX2 ! ! A24 A(4,5,16) 107.7268 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.7393 estimate D2E/DX2 ! ! A26 A(6,5,16) 105.1444 estimate D2E/DX2 ! ! A27 A(11,5,16) 112.1139 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4098 estimate D2E/DX2 ! ! A29 A(1,6,12) 123.8866 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.6975 estimate D2E/DX2 ! ! A31 A(2,13,14) 123.8001 estimate D2E/DX2 ! ! A32 A(2,13,16) 90.6907 estimate D2E/DX2 ! ! A33 A(2,13,22) 116.2739 estimate D2E/DX2 ! ! A34 A(14,13,16) 104.9171 estimate D2E/DX2 ! ! A35 A(14,13,22) 107.1158 estimate D2E/DX2 ! ! A36 A(16,13,22) 111.9021 estimate D2E/DX2 ! ! A37 A(13,14,15) 109.1084 estimate D2E/DX2 ! ! A38 A(14,15,17) 109.0673 estimate D2E/DX2 ! ! A39 A(14,15,18) 110.4951 estimate D2E/DX2 ! ! A40 A(14,15,19) 108.3198 estimate D2E/DX2 ! ! A41 A(17,15,18) 109.362 estimate D2E/DX2 ! ! A42 A(17,15,19) 109.0666 estimate D2E/DX2 ! ! A43 A(18,15,19) 110.4968 estimate D2E/DX2 ! ! A44 A(5,16,13) 116.9849 estimate D2E/DX2 ! ! A45 A(5,16,19) 111.1039 estimate D2E/DX2 ! ! A46 A(5,16,23) 104.5479 estimate D2E/DX2 ! ! A47 A(13,16,19) 104.9165 estimate D2E/DX2 ! ! A48 A(13,16,23) 111.9025 estimate D2E/DX2 ! ! A49 A(19,16,23) 107.1148 estimate D2E/DX2 ! ! A50 A(15,19,16) 109.1085 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7678 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.5031 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 70.5774 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 121.3663 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -1.3629 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -110.2885 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0003 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.1126 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.1128 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0002 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.794 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 176.8889 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.7066 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.7331 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.1721 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 57.2325 estimate D2E/DX2 ! ! D17 D(13,2,3,4) -73.7451 estimate D2E/DX2 ! ! D18 D(13,2,3,9) 48.3498 estimate D2E/DX2 ! ! D19 D(13,2,3,21) 164.7543 estimate D2E/DX2 ! ! D20 D(1,2,13,14) -166.914 estimate D2E/DX2 ! ! D21 D(1,2,13,16) -58.3798 estimate D2E/DX2 ! ! D22 D(1,2,13,22) 56.5799 estimate D2E/DX2 ! ! D23 D(3,2,13,14) -41.6904 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 66.8439 estimate D2E/DX2 ! ! D25 D(3,2,13,22) -178.1964 estimate D2E/DX2 ! ! D26 D(8,2,13,14) 74.4839 estimate D2E/DX2 ! ! D27 D(8,2,13,16) -176.9819 estimate D2E/DX2 ! ! D28 D(8,2,13,22) -62.0222 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.6512 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.3135 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.6501 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.001 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 119.0363 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 120.3139 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -119.035 estimate D2E/DX2 ! ! D37 D(21,3,4,20) 0.0003 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7943 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.733 estimate D2E/DX2 ! ! D40 D(3,4,5,16) 58.3321 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -176.8896 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.1716 estimate D2E/DX2 ! ! D43 D(10,4,5,16) -63.7632 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.7064 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -57.2324 estimate D2E/DX2 ! ! D46 D(20,4,5,16) 179.8328 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.7683 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -121.3662 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -179.5025 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 1.3629 estimate D2E/DX2 ! ! D51 D(16,5,6,1) -57.0706 estimate D2E/DX2 ! ! D52 D(16,5,6,12) 123.7948 estimate D2E/DX2 ! ! D53 D(4,5,16,13) -58.1192 estimate D2E/DX2 ! ! D54 D(4,5,16,19) 62.2885 estimate D2E/DX2 ! ! D55 D(4,5,16,23) 177.5056 estimate D2E/DX2 ! ! D56 D(6,5,16,13) 56.9544 estimate D2E/DX2 ! ! D57 D(6,5,16,19) 177.362 estimate D2E/DX2 ! ! D58 D(6,5,16,23) -67.4208 estimate D2E/DX2 ! ! D59 D(11,5,16,13) 179.7893 estimate D2E/DX2 ! ! D60 D(11,5,16,19) -59.803 estimate D2E/DX2 ! ! D61 D(11,5,16,23) 55.4141 estimate D2E/DX2 ! ! D62 D(2,13,14,15) 89.7135 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -11.4349 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -130.5099 estimate D2E/DX2 ! ! D65 D(2,13,16,5) -1.7548 estimate D2E/DX2 ! ! D66 D(2,13,16,19) -125.3818 estimate D2E/DX2 ! ! D67 D(2,13,16,23) 118.8111 estimate D2E/DX2 ! ! D68 D(14,13,16,5) 123.6221 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.0049 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -115.8121 estimate D2E/DX2 ! ! D71 D(22,13,16,5) -120.5695 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 115.8034 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0037 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 137.6922 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -102.0639 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 19.1031 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -19.1066 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -137.6962 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 102.0594 estimate D2E/DX2 ! ! D80 D(5,16,19,15) -115.8685 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 11.4431 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 130.5179 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301639 -0.564570 -0.486308 2 6 0 1.080451 -1.190591 0.154803 3 6 0 0.984531 -0.672289 1.616748 4 6 0 0.984503 0.882319 1.616859 5 6 0 1.080401 1.400835 0.154992 6 6 0 2.301615 0.774953 -0.486207 7 1 0 3.106908 -1.170515 -0.893348 8 1 0 1.104622 -2.284161 0.132157 9 1 0 0.075442 -1.071876 2.077862 10 1 0 0.075407 1.281807 2.078047 11 1 0 1.104533 2.494410 0.132500 12 1 0 3.106861 1.380990 -0.893158 13 6 0 -0.775438 -0.960481 -1.003959 14 8 0 -2.077154 -1.226452 -0.480253 15 6 0 -2.591818 -0.046405 0.100585 16 6 0 -0.634242 0.587052 -0.958365 17 1 0 -3.648122 0.058104 -0.176311 18 1 0 -2.504089 -0.086737 1.199097 19 8 0 -1.869230 1.052965 -0.413206 20 1 0 1.831324 1.273384 2.189524 21 1 0 1.831364 -1.063404 2.189362 22 1 0 -0.756708 -1.342072 -2.029475 23 1 0 -0.541295 1.018182 -1.959929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.483792 1.554066 0.000000 4 C 2.872568 2.538458 1.554608 0.000000 5 C 2.401147 2.591426 2.538457 1.554063 0.000000 6 C 1.339523 2.401145 2.872567 2.483787 1.514671 7 H 1.086880 2.281568 3.324650 3.875548 3.437672 8 H 2.184569 1.094071 2.194667 3.499338 3.685146 9 H 3.433407 2.173084 1.094869 2.204040 3.289631 10 H 3.865376 3.289640 2.204040 1.094870 2.173090 11 H 3.342655 3.685147 3.499339 2.194668 1.094072 12 H 2.144554 3.437672 3.875547 3.324645 2.281568 13 C 3.145331 2.200000 3.169960 3.655405 3.219179 14 O 4.428538 3.221032 3.752122 4.268317 4.156480 15 C 4.955689 3.846772 3.934558 3.993956 3.947487 16 C 3.188804 2.709120 3.292047 3.056026 2.200411 17 H 5.990281 4.901864 5.020956 5.035474 4.926623 18 H 5.115069 3.893324 3.561990 3.644704 4.018904 19 O 4.474138 3.749239 3.903993 3.506291 3.023935 20 H 3.280145 3.282541 2.197902 1.094524 2.172429 21 H 2.762101 2.172436 1.094524 2.197902 3.282542 22 H 3.512742 2.858175 4.095785 4.612535 3.958585 23 H 3.571965 3.461333 4.240101 3.891006 2.692436 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342655 2.510183 0.000000 9 H 3.865368 4.245893 2.512890 0.000000 10 H 3.433410 4.902353 4.190692 2.353683 0.000000 11 H 2.184568 4.300412 4.778571 4.190687 2.512899 12 H 1.086881 2.551505 4.300414 4.902348 4.245893 13 C 3.570441 3.889596 2.564666 3.199066 3.905195 14 O 4.814486 5.200795 3.408444 3.346866 4.179686 15 C 4.996462 5.892962 4.321136 3.474980 3.576114 16 C 2.979513 4.133942 3.529412 3.531907 3.194696 17 H 6.000773 6.903193 5.307535 4.497007 4.521531 18 H 5.165031 6.085736 4.357732 2.897707 3.049469 19 O 4.180737 5.471412 4.503068 3.808165 3.168647 20 H 2.762090 4.135681 4.173366 2.931865 1.759472 21 H 3.280147 3.337901 2.500099 1.759479 2.931858 22 H 4.027009 4.030848 3.004119 4.199487 4.944581 23 H 3.211410 4.386043 4.241619 4.588296 4.093295 11 12 13 14 15 11 H 0.000000 12 H 2.510178 0.000000 13 C 4.094154 4.535086 0.000000 14 O 4.933904 5.817495 1.428101 0.000000 15 C 4.485507 5.958181 2.314041 1.412360 0.000000 16 C 2.802024 3.824976 1.554630 2.366301 2.314032 17 H 5.349643 6.920526 3.158295 2.051927 1.096983 18 H 4.563124 6.165591 2.933448 2.073991 1.102747 19 O 3.349451 5.009933 2.366292 2.289862 1.412349 20 H 2.500095 3.337889 4.688676 5.352858 5.066527 21 H 4.173369 4.135684 4.123506 4.736026 4.996180 22 H 4.780893 4.861424 1.094370 2.038881 3.095728 23 H 3.044052 3.818202 2.209935 3.096237 3.095756 16 17 18 19 20 16 C 0.000000 17 H 3.158301 0.000000 18 H 2.933421 1.794864 0.000000 19 O 1.428099 2.051908 2.074003 0.000000 20 H 4.057003 6.090846 4.650449 4.529557 0.000000 21 H 4.325668 6.072804 4.553093 4.994674 2.336788 22 H 2.209931 3.708771 3.879804 3.096164 5.598077 23 H 1.094368 3.708830 3.879800 2.038865 4.786690 21 22 23 21 H 0.000000 22 H 4.957252 0.000000 23 H 5.213360 2.371084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090723 1.007107 -0.629760 2 6 0 -0.953182 1.244179 0.341848 3 6 0 -1.172355 0.323361 1.574398 4 6 0 -1.316708 -1.150518 1.101482 5 6 0 -1.193807 -1.212679 -0.446465 6 6 0 -2.215106 -0.262858 -1.037241 7 1 0 -2.749081 1.812134 -0.945678 8 1 0 -0.871194 2.290822 0.649757 9 1 0 -0.328778 0.441447 2.262274 10 1 0 -0.547340 -1.790016 1.546293 11 1 0 -1.314906 -2.239604 -0.803893 12 1 0 -2.986002 -0.606876 -1.721844 13 6 0 1.052457 1.090984 -0.549187 14 8 0 2.256682 1.008620 0.214050 15 6 0 2.545716 -0.348681 0.476645 16 6 0 0.762253 -0.368989 -0.997667 17 1 0 3.620364 -0.519605 0.337766 18 1 0 2.264483 -0.610348 1.510323 19 8 0 1.829297 -1.141802 -0.446628 20 1 0 -2.285886 -1.563402 1.398476 21 1 0 -2.068902 0.652037 2.109337 22 1 0 1.255411 1.747071 -1.401246 23 1 0 0.812736 -0.479632 -2.085257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9374590 0.8793933 0.8359264 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.8716677274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.908639518132E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0025 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15912 -1.07096 -1.05909 -0.95482 -0.94995 Alpha occ. eigenvalues -- -0.91477 -0.84778 -0.79125 -0.76378 -0.75824 Alpha occ. eigenvalues -- -0.64861 -0.62975 -0.61929 -0.61488 -0.57570 Alpha occ. eigenvalues -- -0.56164 -0.54351 -0.51445 -0.50192 -0.49501 Alpha occ. eigenvalues -- -0.48755 -0.47872 -0.45715 -0.44616 -0.44258 Alpha occ. eigenvalues -- -0.41870 -0.41058 -0.38738 -0.31795 -0.31276 Alpha virt. eigenvalues -- -0.00609 0.00705 0.05674 0.07158 0.08918 Alpha virt. eigenvalues -- 0.12489 0.13953 0.14001 0.14440 0.15814 Alpha virt. eigenvalues -- 0.15884 0.16974 0.17538 0.18844 0.19107 Alpha virt. eigenvalues -- 0.20055 0.20208 0.20988 0.21142 0.21261 Alpha virt. eigenvalues -- 0.22297 0.22423 0.22539 0.23215 0.23410 Alpha virt. eigenvalues -- 0.23621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.196913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.035729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269945 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067313 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851008 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886906 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859967 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880411 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855290 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.987271 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426676 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.799784 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.943120 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889475 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.442252 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.864576 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860274 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.846764 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867214 Mulliken charges: 1 1 C -0.196913 2 C -0.035729 3 C -0.271481 4 C -0.269945 5 C -0.067313 6 C -0.168863 7 H 0.148992 8 H 0.113094 9 H 0.139532 10 H 0.140033 11 H 0.119589 12 H 0.144710 13 C 0.012729 14 O -0.426676 15 C 0.200216 16 C 0.056880 17 H 0.131697 18 H 0.110525 19 O -0.442252 20 H 0.135424 21 H 0.139726 22 H 0.153236 23 H 0.132786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047921 2 C 0.077366 3 C 0.007776 4 C 0.005513 5 C 0.052276 6 C -0.024153 13 C 0.165966 14 O -0.426676 15 C 0.442439 16 C 0.189665 19 O -0.442252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6695 Y= 0.0182 Z= 0.2884 Tot= 1.6944 N-N= 3.698716677274D+02 E-N=-6.642529819019D+02 KE=-3.704053897448D+01 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 -0.034504893 -0.012303939 -0.000903687 2 6 -0.004082712 -0.019579339 -0.007231393 3 6 -0.016907040 0.010725667 -0.030535667 4 6 -0.012704165 -0.008854596 -0.027724963 5 6 -0.004632857 -0.025982058 -0.010992248 6 6 -0.030104044 0.013802049 0.002991676 7 1 -0.006768232 -0.002142565 0.001283612 8 1 -0.007473035 0.002062299 -0.004920431 9 1 -0.003841261 0.000252287 0.002571541 10 1 -0.003982220 -0.000189858 0.002064146 11 1 -0.015260539 -0.005159935 -0.009545388 12 1 -0.005990511 0.001751248 0.001135619 13 6 0.048081840 0.061013742 0.030653036 14 8 0.032984029 -0.022303079 -0.006621767 15 6 -0.018050456 0.002450819 0.026083100 16 6 0.024009384 -0.006123837 0.016272972 17 1 -0.001730179 0.000077868 -0.006399213 18 1 0.005107482 -0.000369709 0.001439990 19 8 0.027292005 0.015466138 -0.006710491 20 1 0.003456710 0.001215261 0.001944981 21 1 0.003700611 -0.001583499 0.001048916 22 1 0.011403645 -0.013248215 0.013735164 23 1 0.009996440 0.009023252 0.010360494 ------------------------------------------------------------------- Cartesian Forces: Max 0.061013742 RMS 0.016612284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082120425 RMS 0.012209514 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00584 0.01162 0.01571 0.01671 Eigenvalues --- 0.01901 0.01957 0.02596 0.03210 0.03650 Eigenvalues --- 0.04166 0.04421 0.04573 0.04729 0.04890 Eigenvalues --- 0.05140 0.05276 0.05670 0.05787 0.06606 Eigenvalues --- 0.07163 0.07661 0.07760 0.07763 0.07899 Eigenvalues --- 0.08611 0.09378 0.09854 0.10072 0.10833 Eigenvalues --- 0.11908 0.12240 0.12822 0.15993 0.15998 Eigenvalues --- 0.16868 0.18956 0.20802 0.24435 0.24829 Eigenvalues --- 0.25547 0.27300 0.28052 0.30218 0.33380 Eigenvalues --- 0.34018 0.34256 0.34256 0.34295 0.34295 Eigenvalues --- 0.34312 0.34313 0.34346 0.34346 0.35176 Eigenvalues --- 0.35176 0.37970 0.38905 0.41625 0.42879 Eigenvalues --- 0.517101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.03998310D-02 EMin= 3.69296356D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.06159972 RMS(Int)= 0.00214718 Iteration 2 RMS(Cart)= 0.00225986 RMS(Int)= 0.00133547 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00133547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133547 Iteration 1 RMS(Cart)= 0.00011687 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00002483 RMS(Int)= 0.00004295 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00004494 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00004551 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.03531 0.00000 -0.07689 -0.07575 2.78657 R2 2.53133 0.01234 0.00000 0.02080 0.02167 2.55300 R3 2.05391 -0.00430 0.00000 -0.00884 -0.00884 2.04506 R4 2.93676 -0.02462 0.00000 -0.06100 -0.06015 2.87661 R5 2.06750 -0.00212 0.00000 -0.00446 -0.00446 2.06304 R6 4.15740 -0.08105 0.00000 0.00000 0.00000 4.15740 R7 2.93778 -0.00581 0.00000 -0.01711 -0.01649 2.92129 R8 2.06900 0.00418 0.00000 0.00880 0.00880 2.07780 R9 2.06835 0.00398 0.00000 0.00836 0.00836 2.07671 R10 2.93675 -0.01927 0.00000 -0.05267 -0.05308 2.88367 R11 2.06900 0.00411 0.00000 0.00864 0.00864 2.07765 R12 2.06835 0.00413 0.00000 0.00867 0.00867 2.07702 R13 2.86231 -0.03117 0.00000 -0.06974 -0.07014 2.79217 R14 2.06750 -0.00530 0.00000 -0.01112 -0.01112 2.05638 R15 4.15817 -0.08212 0.00000 0.00000 0.00000 4.15817 R16 2.05391 -0.00389 0.00000 -0.00799 -0.00799 2.04592 R17 2.69872 -0.01805 0.00000 -0.03690 -0.03729 2.66143 R18 2.93782 -0.02073 0.00000 -0.07470 -0.07612 2.86171 R19 2.06806 -0.00806 0.00000 -0.01693 -0.01693 2.05113 R20 2.66897 0.01582 0.00000 0.03459 0.03431 2.70329 R21 2.07300 0.00329 0.00000 0.00696 0.00696 2.07996 R22 2.08389 0.00185 0.00000 0.00399 0.00399 2.08788 R23 2.66895 0.01331 0.00000 0.03116 0.03123 2.70018 R24 2.69872 -0.01491 0.00000 -0.02738 -0.02692 2.67180 R25 2.06806 -0.00508 0.00000 -0.01067 -0.01067 2.05739 A1 1.99683 -0.00028 0.00000 0.01989 0.02040 2.01722 A2 2.12402 -0.00549 0.00000 -0.03196 -0.03220 2.09182 A3 2.16223 0.00574 0.00000 0.01203 0.01176 2.17398 A4 1.88609 0.01536 0.00000 0.05777 0.05137 1.93746 A5 1.96768 0.00153 0.00000 0.03970 0.03717 2.00484 A6 1.99760 -0.01325 0.00000 -0.07911 -0.07824 1.91936 A7 1.93285 0.00330 0.00000 0.03928 0.03714 1.96999 A8 1.99165 -0.01335 0.00000 -0.06746 -0.06668 1.92497 A9 1.68332 0.00503 0.00000 0.00758 0.00913 1.69244 A10 1.91090 -0.00019 0.00000 0.02064 0.02111 1.93200 A11 1.90257 0.00266 0.00000 0.00601 0.00557 1.90814 A12 1.90204 -0.00206 0.00000 -0.01391 -0.01368 1.88836 A13 1.94434 -0.00118 0.00000 -0.01019 -0.00989 1.93445 A14 1.93619 0.00042 0.00000 -0.00585 -0.00650 1.92969 A15 1.86676 0.00038 0.00000 0.00272 0.00277 1.86953 A16 1.91090 0.00287 0.00000 0.02346 0.02259 1.93349 A17 1.94434 -0.00060 0.00000 -0.00726 -0.00678 1.93756 A18 1.93619 -0.00215 0.00000 -0.01181 -0.01188 1.92431 A19 1.90258 -0.00109 0.00000 -0.00205 -0.00148 1.90110 A20 1.90204 0.00008 0.00000 -0.00532 -0.00526 1.89677 A21 1.86675 0.00084 0.00000 0.00242 0.00221 1.86896 A22 1.88609 0.00953 0.00000 0.04470 0.04068 1.92676 A23 1.93285 0.00573 0.00000 0.04032 0.03753 1.97039 A24 1.88019 -0.00839 0.00000 -0.03684 -0.03552 1.84466 A25 1.96767 0.00355 0.00000 0.04366 0.04080 2.00847 A26 1.83512 -0.00651 0.00000 -0.04242 -0.04114 1.79397 A27 1.95676 -0.00454 0.00000 -0.05361 -0.05308 1.90367 A28 1.99683 0.00108 0.00000 0.02111 0.02016 2.01699 A29 2.16223 0.00424 0.00000 0.00832 0.00880 2.17103 A30 2.12402 -0.00532 0.00000 -0.02942 -0.02896 2.09506 A31 2.16072 -0.01378 0.00000 -0.07079 -0.07333 2.08739 A32 1.58285 0.01369 0.00000 0.06163 0.06320 1.64606 A33 2.02936 -0.00738 0.00000 -0.05501 -0.05877 1.97059 A34 1.83115 0.00181 0.00000 0.01701 0.01908 1.85023 A35 1.86952 0.00767 0.00000 0.03275 0.02719 1.89671 A36 1.95306 0.00168 0.00000 0.04682 0.04786 2.00092 A37 1.90430 0.00119 0.00000 -0.00885 -0.01011 1.89419 A38 1.90358 0.00153 0.00000 -0.00478 -0.00459 1.89900 A39 1.92850 0.00044 0.00000 -0.00249 -0.00294 1.92556 A40 1.89054 -0.00942 0.00000 -0.01786 -0.01791 1.87263 A41 1.90873 0.00518 0.00000 0.03077 0.03075 1.93948 A42 1.90357 0.00070 0.00000 -0.00373 -0.00342 1.90015 A43 1.92853 0.00147 0.00000 -0.00248 -0.00305 1.92548 A44 2.04177 -0.00263 0.00000 -0.02939 -0.03119 2.01058 A45 1.93913 -0.01489 0.00000 -0.04723 -0.04640 1.89273 A46 1.82471 -0.00334 0.00000 -0.03283 -0.03108 1.79363 A47 1.83114 0.01281 0.00000 0.02772 0.02655 1.85768 A48 1.95307 0.00552 0.00000 0.05734 0.05650 2.00957 A49 1.86951 0.00247 0.00000 0.02919 0.02608 1.89558 A50 1.90430 -0.00666 0.00000 -0.01841 -0.01771 1.88660 D1 -1.00824 0.01187 0.00000 0.08673 0.08836 -0.91988 D2 3.13292 -0.00419 0.00000 -0.03006 -0.03091 3.10201 D3 1.23181 -0.00350 0.00000 -0.01695 -0.01658 1.21523 D4 2.11824 0.01059 0.00000 0.08393 0.08557 2.20381 D5 -0.02379 -0.00547 0.00000 -0.03286 -0.03369 -0.05748 D6 -1.92490 -0.00478 0.00000 -0.01975 -0.01936 -1.94426 D7 -0.00001 -0.00297 0.00000 -0.01019 -0.00942 -0.00942 D8 3.12611 -0.00289 0.00000 -0.00987 -0.00963 3.11647 D9 -3.12611 -0.00154 0.00000 -0.00689 -0.00605 -3.13216 D10 0.00000 -0.00146 0.00000 -0.00657 -0.00627 -0.00627 D11 0.95634 -0.01047 0.00000 -0.08023 -0.08230 0.87403 D12 3.08729 -0.01036 0.00000 -0.07601 -0.07742 3.00987 D13 -1.16425 -0.00958 0.00000 -0.07714 -0.07866 -1.24291 D14 3.11948 0.00396 0.00000 0.03392 0.03417 -3.12954 D15 -1.03275 0.00407 0.00000 0.03815 0.03905 -0.99370 D16 0.99889 0.00485 0.00000 0.03701 0.03781 1.03670 D17 -1.28709 0.00485 0.00000 0.02998 0.02927 -1.25782 D18 0.84386 0.00496 0.00000 0.03421 0.03415 0.87801 D19 2.87551 0.00574 0.00000 0.03307 0.03291 2.90842 D20 -2.91320 -0.00852 0.00000 -0.02656 -0.02633 -2.93953 D21 -1.01892 0.00016 0.00000 0.02128 0.01946 -0.99946 D22 0.98751 0.00782 0.00000 0.09526 0.09114 1.07865 D23 -0.72763 -0.01017 0.00000 -0.07326 -0.06940 -0.79704 D24 1.16665 -0.00150 0.00000 -0.02542 -0.02361 1.14303 D25 -3.11011 0.00617 0.00000 0.04855 0.04807 -3.06205 D26 1.29999 -0.00822 0.00000 -0.04726 -0.04521 1.25478 D27 -3.08892 0.00046 0.00000 0.00058 0.00058 -3.08833 D28 -1.08249 0.00812 0.00000 0.07456 0.07226 -1.01023 D29 0.00000 0.00261 0.00000 0.00960 0.00894 0.00894 D30 2.10576 0.00277 0.00000 0.01797 0.01778 2.12354 D31 -2.09987 0.00201 0.00000 0.00845 0.00848 -2.09139 D32 -2.10574 0.00018 0.00000 -0.00511 -0.00572 -2.11147 D33 0.00002 0.00033 0.00000 0.00326 0.00312 0.00314 D34 2.07758 -0.00043 0.00000 -0.00626 -0.00618 2.07139 D35 2.09987 0.00020 0.00000 0.00201 0.00142 2.10129 D36 -2.07755 0.00035 0.00000 0.01038 0.01026 -2.06729 D37 0.00001 -0.00041 0.00000 0.00086 0.00096 0.00096 D38 -0.95634 0.00878 0.00000 0.06732 0.06874 -0.88760 D39 -3.11948 -0.00582 0.00000 -0.04362 -0.04369 3.12001 D40 1.01809 0.00175 0.00000 0.02182 0.02239 1.04048 D41 -3.08731 0.00841 0.00000 0.06282 0.06371 -3.02359 D42 1.03274 -0.00618 0.00000 -0.04812 -0.04872 0.98402 D43 -1.11288 0.00138 0.00000 0.01732 0.01736 -1.09552 D44 1.16425 0.00796 0.00000 0.06402 0.06481 1.22905 D45 -0.99889 -0.00663 0.00000 -0.04691 -0.04763 -1.04653 D46 3.13867 0.00094 0.00000 0.01853 0.01845 -3.12606 D47 1.00825 -0.01059 0.00000 -0.07363 -0.07483 0.93341 D48 -2.11824 -0.01077 0.00000 -0.07430 -0.07498 -2.19322 D49 -3.13291 0.00575 0.00000 0.03782 0.03838 -3.09453 D50 0.02379 0.00558 0.00000 0.03715 0.03824 0.06202 D51 -0.99607 -0.00211 0.00000 -0.03102 -0.03140 -1.02747 D52 2.16063 -0.00229 0.00000 -0.03169 -0.03154 2.12909 D53 -1.01437 -0.00203 0.00000 -0.00227 -0.00183 -1.01620 D54 1.08714 0.00110 0.00000 -0.02544 -0.02435 1.06279 D55 3.09806 -0.00482 0.00000 -0.03144 -0.03048 3.06757 D56 0.99404 0.00196 0.00000 0.01190 0.01054 1.00458 D57 3.09555 0.00509 0.00000 -0.01127 -0.01198 3.08357 D58 -1.17672 -0.00083 0.00000 -0.01727 -0.01812 -1.19483 D59 3.13792 -0.00062 0.00000 0.00623 0.00591 -3.13936 D60 -1.04376 0.00251 0.00000 -0.01693 -0.01661 -1.06037 D61 0.96716 -0.00341 0.00000 -0.02293 -0.02275 0.94441 D62 1.56580 0.01050 0.00000 0.05444 0.05368 1.61947 D63 -0.19958 -0.00265 0.00000 -0.00772 -0.00749 -0.20706 D64 -2.27783 -0.00915 0.00000 -0.08565 -0.08827 -2.36609 D65 -0.03063 0.00012 0.00000 -0.00179 -0.00162 -0.03224 D66 -2.18833 0.01113 0.00000 0.05716 0.05777 -2.13055 D67 2.07364 -0.00187 0.00000 -0.02146 -0.02231 2.05133 D68 2.15761 -0.00945 0.00000 -0.05232 -0.05224 2.10537 D69 -0.00009 0.00156 0.00000 0.00663 0.00714 0.00706 D70 -2.02130 -0.01144 0.00000 -0.07199 -0.07294 -2.09424 D71 -2.10434 0.00150 0.00000 0.01920 0.01875 -2.08559 D72 2.02115 0.01251 0.00000 0.07815 0.07813 2.09928 D73 -0.00006 -0.00049 0.00000 -0.00047 -0.00195 -0.00202 D74 2.40318 -0.00318 0.00000 -0.01689 -0.01713 2.38605 D75 -1.78135 0.00444 0.00000 0.01650 0.01613 -1.76522 D76 0.33341 0.00052 0.00000 0.00055 -0.00050 0.33291 D77 -0.33347 0.00233 0.00000 0.00628 0.00707 -0.32641 D78 -2.40325 0.00551 0.00000 0.02438 0.02445 -2.37880 D79 1.78127 -0.00223 0.00000 -0.00968 -0.00950 1.77177 D80 -2.02229 0.00353 0.00000 0.04351 0.04478 -1.97751 D81 0.19972 -0.00029 0.00000 -0.00366 -0.00439 0.19533 D82 2.27797 0.01363 0.00000 0.09002 0.09066 2.36863 Item Value Threshold Converged? Maximum Force 0.034509 0.000450 NO RMS Force 0.008006 0.000300 NO Maximum Displacement 0.284989 0.001800 NO RMS Displacement 0.061687 0.001200 NO Predicted change in Energy=-3.045915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256958 -0.581972 -0.494192 2 6 0 1.109306 -1.222128 0.174765 3 6 0 0.926746 -0.678422 1.584820 4 6 0 0.921936 0.867437 1.577910 5 6 0 1.088824 1.403030 0.158797 6 6 0 2.250891 0.769000 -0.497534 7 1 0 3.038919 -1.193436 -0.925248 8 1 0 1.105941 -2.313179 0.136949 9 1 0 -0.009400 -1.070543 2.007695 10 1 0 -0.014146 1.260675 1.999678 11 1 0 1.068714 2.490001 0.111440 12 1 0 3.031962 1.382968 -0.927776 13 6 0 -0.719822 -0.908416 -1.006708 14 8 0 -1.973183 -1.217597 -0.443688 15 6 0 -2.502364 -0.035831 0.164406 16 6 0 -0.612676 0.601960 -0.983563 17 1 0 -3.570574 0.045293 -0.088207 18 1 0 -2.353280 -0.067575 1.258700 19 8 0 -1.808323 1.078948 -0.398845 20 1 0 1.742897 1.253276 2.198556 21 1 0 1.747726 -1.059076 2.208344 22 1 0 -0.664671 -1.350954 -1.996274 23 1 0 -0.490887 1.071992 -1.958015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474588 0.000000 3 C 2.470032 1.522235 0.000000 4 C 2.859490 2.523927 1.545882 0.000000 5 C 2.393985 2.625287 2.528290 1.525973 0.000000 6 C 1.350990 2.391609 2.860872 2.466431 1.477553 7 H 1.082202 2.221319 3.320686 3.872288 3.423399 8 H 2.172615 1.091711 2.191089 3.496648 3.716313 9 H 3.410942 2.152700 1.099524 2.192685 3.277665 10 H 3.843521 3.279751 2.194877 1.099442 2.150733 11 H 3.348990 3.712891 3.497128 2.191983 1.088187 12 H 2.156297 3.420340 3.872260 3.316089 2.226394 13 C 3.038167 2.200000 3.078977 3.539672 3.157909 14 O 4.277928 3.143922 3.579825 4.100725 4.075116 15 C 4.835614 3.801522 3.766868 3.813098 3.868719 16 C 3.142607 2.763014 3.256653 2.997776 2.200410 17 H 5.875237 4.855593 4.852697 4.861534 4.859471 18 H 4.958985 3.807546 3.352321 3.420991 3.901352 19 O 4.392523 3.759859 3.808396 3.377368 2.968073 20 H 3.298983 3.259570 2.185002 1.099114 2.147290 21 H 2.791173 2.137665 1.098949 2.188796 3.270591 22 H 3.373944 2.806599 3.976071 4.495928 3.911969 23 H 3.525482 3.517436 4.198250 3.813224 2.661948 6 7 8 9 10 6 C 0.000000 7 H 2.157564 0.000000 8 H 3.348628 2.473559 0.000000 9 H 3.843047 4.231963 2.507553 0.000000 10 H 3.407082 4.888667 4.182917 2.331237 0.000000 11 H 2.174910 4.303967 4.803392 4.175594 2.499853 12 H 1.082653 2.576414 4.301709 4.887391 4.226549 13 C 3.449365 3.770412 2.571910 3.101228 3.773764 14 O 4.668219 5.035241 3.319404 3.144416 3.993707 15 C 4.866143 5.764826 4.266958 3.268518 3.352667 16 C 2.909320 4.069521 3.564721 3.479776 3.113177 17 H 5.880541 6.776466 5.242412 4.280170 4.299372 18 H 4.998260 5.925623 4.274023 2.657200 2.790133 19 O 4.072226 5.379274 4.504058 3.694303 3.000834 20 H 2.785943 4.174233 4.168398 2.916695 1.768278 21 H 3.304060 3.391847 2.505062 1.768582 2.920442 22 H 3.903963 3.858560 2.934550 4.066913 4.817823 23 H 3.121243 4.319526 4.289303 4.533116 3.990766 11 12 13 14 15 11 H 0.000000 12 H 2.481902 0.000000 13 C 3.999794 4.396880 0.000000 14 O 4.827793 5.661162 1.408367 0.000000 15 C 4.374383 5.816753 2.304424 1.430518 0.000000 16 C 2.755141 3.727798 1.514349 2.335216 2.301202 17 H 5.247804 6.788795 3.143245 2.067103 1.100667 18 H 4.423510 5.990458 2.916723 2.089295 1.104859 19 O 3.244811 4.878581 2.346050 2.302892 1.428873 20 H 2.517948 3.384148 4.583843 5.186128 4.880758 21 H 4.177800 4.177091 4.055620 4.572042 4.825762 22 H 4.711689 4.720287 1.085413 2.034824 3.126532 23 H 2.953938 3.683553 2.208939 3.119712 3.126976 16 17 18 19 20 16 C 0.000000 17 H 3.140175 0.000000 18 H 2.916458 1.818984 0.000000 19 O 1.413854 2.066511 2.087810 0.000000 20 H 4.012334 5.909440 4.405297 4.403186 0.000000 21 H 4.303349 5.897295 4.324714 4.900415 2.312378 22 H 2.200491 3.746264 3.885012 3.124763 5.493177 23 H 1.088723 3.746300 3.887721 2.041248 4.722259 21 22 23 21 H 0.000000 22 H 4.856301 0.000000 23 H 5.187618 2.429471 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053409 0.948861 -0.661836 2 6 0 -0.983658 1.280635 0.297314 3 6 0 -1.081579 0.414349 1.545176 4 6 0 -1.201942 -1.079283 1.165271 5 6 0 -1.175256 -1.256331 -0.350162 6 6 0 -2.157212 -0.357299 -0.990994 7 1 0 -2.700830 1.730125 -1.038177 8 1 0 -0.885009 2.343682 0.525419 9 1 0 -0.199311 0.587010 2.178218 10 1 0 -0.383685 -1.665693 1.607257 11 1 0 -1.236427 -2.298943 -0.655726 12 1 0 -2.903960 -0.761142 -1.662868 13 6 0 0.983715 1.028116 -0.654358 14 8 0 2.147839 1.051338 0.137964 15 6 0 2.470991 -0.291460 0.510588 16 6 0 0.751245 -0.424758 -1.012644 17 1 0 3.556015 -0.439175 0.399362 18 1 0 2.146264 -0.490682 1.547688 19 8 0 1.790861 -1.159727 -0.397824 20 1 0 -2.142887 -1.495577 1.551760 21 1 0 -1.960426 0.738496 2.119845 22 1 0 1.129132 1.686380 -1.505042 23 1 0 0.754150 -0.644350 -2.078988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9275376 0.9280272 0.8788663 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1813343062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 0.032149 -0.006100 -0.006856 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.557998707031E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0015 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 -0.019779048 -0.004984449 -0.001936530 2 6 -0.018635772 -0.015907472 -0.018398433 3 6 -0.014503737 0.005894211 -0.015179832 4 6 -0.011909424 -0.004068063 -0.013584891 5 6 -0.014213866 -0.020890905 -0.018729587 6 6 -0.017818975 0.006405243 0.000463727 7 1 -0.002380797 -0.000498760 -0.002151961 8 1 -0.006293667 0.000940591 -0.003732308 9 1 -0.002635817 -0.000137223 0.002565590 10 1 -0.002898590 -0.000151852 0.002411431 11 1 -0.011954344 -0.002317557 -0.007385238 12 1 -0.002362792 0.000423256 -0.002422841 13 6 0.049795773 0.043686637 0.026041025 14 8 0.015868433 -0.013620217 0.002327245 15 6 -0.012372498 0.001174603 0.017799204 16 6 0.029086047 0.000943431 0.015596429 17 1 0.001166625 -0.000314328 -0.004350249 18 1 0.004011151 -0.000205068 -0.001779995 19 8 0.014024707 0.007659587 -0.000973117 20 1 0.002195599 0.001473898 0.002590514 21 1 0.002453155 -0.001173457 0.002843681 22 1 0.010484246 -0.012365340 0.009699466 23 1 0.008673591 0.008033233 0.008286669 ------------------------------------------------------------------- Cartesian Forces: Max 0.049795773 RMS 0.013073520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072200310 RMS 0.009572496 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.51D-02 DEPred=-3.05D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4583D+00 Trust test= 1.15D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.594 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11936423 RMS(Int)= 0.00990060 Iteration 2 RMS(Cart)= 0.00799320 RMS(Int)= 0.00771507 Iteration 3 RMS(Cart)= 0.00005822 RMS(Int)= 0.00771485 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00771485 Iteration 1 RMS(Cart)= 0.00067515 RMS(Int)= 0.00023229 Iteration 2 RMS(Cart)= 0.00015209 RMS(Int)= 0.00025355 Iteration 3 RMS(Cart)= 0.00003998 RMS(Int)= 0.00026540 Iteration 4 RMS(Cart)= 0.00001052 RMS(Int)= 0.00026887 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00026981 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00027006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78657 -0.01514 -0.15149 0.00000 -0.14550 2.64106 R2 2.55300 0.00745 0.04334 0.00000 0.04709 2.60009 R3 2.04506 -0.00058 -0.01768 0.00000 -0.01768 2.02738 R4 2.87661 -0.00689 -0.12030 0.00000 -0.11562 2.76099 R5 2.06304 -0.00079 -0.00892 0.00000 -0.00892 2.05412 R6 4.15740 -0.07220 0.00000 0.00000 0.00000 4.15740 R7 2.92129 -0.00050 -0.03298 0.00000 -0.02986 2.89144 R8 2.07780 0.00328 0.01759 0.00000 0.01759 2.09539 R9 2.07671 0.00385 0.01672 0.00000 0.01672 2.09343 R10 2.88367 -0.00475 -0.10616 0.00000 -0.10842 2.77526 R11 2.07765 0.00334 0.01728 0.00000 0.01728 2.09493 R12 2.07702 0.00362 0.01735 0.00000 0.01735 2.09437 R13 2.79217 -0.01411 -0.14028 0.00000 -0.14281 2.64936 R14 2.05638 -0.00177 -0.02224 0.00000 -0.02224 2.03413 R15 4.15817 -0.07148 0.00000 0.00000 0.00000 4.15817 R16 2.04592 -0.00050 -0.01598 0.00000 -0.01598 2.02994 R17 2.66143 -0.00514 -0.07458 0.00000 -0.07641 2.58502 R18 2.86171 -0.01387 -0.15224 0.00000 -0.15750 2.70421 R19 2.05113 -0.00327 -0.03385 0.00000 -0.03385 2.01728 R20 2.70329 0.00726 0.06863 0.00000 0.06640 2.76969 R21 2.07996 -0.00016 0.01392 0.00000 0.01392 2.09388 R22 2.08788 -0.00122 0.00798 0.00000 0.00798 2.09586 R23 2.70018 0.00718 0.06245 0.00000 0.06189 2.76206 R24 2.67180 -0.00598 -0.05384 0.00000 -0.05093 2.62087 R25 2.05739 -0.00298 -0.02134 0.00000 -0.02134 2.03605 A1 2.01722 -0.00063 0.04080 0.00000 0.04367 2.06089 A2 2.09182 -0.00067 -0.06440 0.00000 -0.06575 2.02608 A3 2.17398 0.00130 0.02351 0.00000 0.02197 2.19596 A4 1.93746 0.01156 0.10274 0.00000 0.06498 2.00244 A5 2.00484 0.00084 0.07434 0.00000 0.06076 2.06561 A6 1.91936 -0.01099 -0.15647 0.00000 -0.15023 1.76913 A7 1.96999 0.00107 0.07428 0.00000 0.06296 2.03295 A8 1.92497 -0.01011 -0.13336 0.00000 -0.12774 1.79723 A9 1.69244 0.00480 0.01825 0.00000 0.02453 1.71697 A10 1.93200 -0.00139 0.04221 0.00000 0.04454 1.97655 A11 1.90814 0.00240 0.01115 0.00000 0.00856 1.91670 A12 1.88836 -0.00016 -0.02735 0.00000 -0.02574 1.86262 A13 1.93445 -0.00070 -0.01978 0.00000 -0.01848 1.91597 A14 1.92969 0.00042 -0.01300 0.00000 -0.01617 1.91352 A15 1.86953 -0.00049 0.00553 0.00000 0.00565 1.87519 A16 1.93349 0.00101 0.04519 0.00000 0.04020 1.97369 A17 1.93756 -0.00059 -0.01355 0.00000 -0.01168 1.92588 A18 1.92431 -0.00099 -0.02376 0.00000 -0.02324 1.90106 A19 1.90110 0.00002 -0.00296 0.00000 0.00041 1.90151 A20 1.89677 0.00061 -0.01052 0.00000 -0.01040 1.88637 A21 1.86896 -0.00006 0.00442 0.00000 0.00326 1.87222 A22 1.92676 0.00826 0.08135 0.00000 0.05892 1.98569 A23 1.97039 0.00240 0.07507 0.00000 0.05926 2.02965 A24 1.84466 -0.00613 -0.07105 0.00000 -0.06436 1.78030 A25 2.00847 0.00216 0.08159 0.00000 0.06515 2.07361 A26 1.79397 -0.00572 -0.08229 0.00000 -0.07584 1.71813 A27 1.90367 -0.00293 -0.10617 0.00000 -0.10201 1.80166 A28 2.01699 0.00045 0.04033 0.00000 0.03495 2.05194 A29 2.17103 0.00061 0.01759 0.00000 0.02031 2.19133 A30 2.09506 -0.00104 -0.05792 0.00000 -0.05529 2.03977 A31 2.08739 -0.01160 -0.14666 0.00000 -0.16017 1.92722 A32 1.64606 0.01236 0.12641 0.00000 0.13338 1.77944 A33 1.97059 -0.00840 -0.11755 0.00000 -0.13790 1.83268 A34 1.85023 0.00090 0.03817 0.00000 0.05005 1.90028 A35 1.89671 0.00589 0.05438 0.00000 0.01634 1.91306 A36 2.00092 0.00238 0.09572 0.00000 0.10097 2.10189 A37 1.89419 0.00041 -0.02022 0.00000 -0.02627 1.86792 A38 1.89900 0.00046 -0.00917 0.00000 -0.00822 1.89077 A39 1.92556 -0.00034 -0.00588 0.00000 -0.00798 1.91758 A40 1.87263 -0.00527 -0.03582 0.00000 -0.03696 1.83566 A41 1.93948 0.00426 0.06151 0.00000 0.06138 2.00086 A42 1.90015 0.00041 -0.00685 0.00000 -0.00515 1.89500 A43 1.92548 0.00016 -0.00610 0.00000 -0.00899 1.91649 A44 2.01058 -0.00159 -0.06238 0.00000 -0.07098 1.93960 A45 1.89273 -0.00958 -0.09280 0.00000 -0.08793 1.80480 A46 1.79363 -0.00355 -0.06215 0.00000 -0.05152 1.74212 A47 1.85768 0.00697 0.05309 0.00000 0.04448 1.90216 A48 2.00957 0.00477 0.11301 0.00000 0.10695 2.11652 A49 1.89558 0.00193 0.05215 0.00000 0.03386 1.92944 A50 1.88660 -0.00298 -0.03541 0.00000 -0.03006 1.85654 D1 -0.91988 0.00893 0.17671 0.00000 0.18237 -0.73751 D2 3.10201 -0.00394 -0.06181 0.00000 -0.06509 3.03693 D3 1.21523 -0.00359 -0.03315 0.00000 -0.03004 1.18519 D4 2.20381 0.00923 0.17114 0.00000 0.17731 2.38112 D5 -0.05748 -0.00364 -0.06739 0.00000 -0.07014 -0.12762 D6 -1.94426 -0.00330 -0.03873 0.00000 -0.03510 -1.97936 D7 -0.00942 -0.00171 -0.01883 0.00000 -0.01428 -0.02370 D8 3.11647 -0.00067 -0.01927 0.00000 -0.01719 3.09929 D9 -3.13216 -0.00200 -0.01211 0.00000 -0.00770 -3.13986 D10 -0.00627 -0.00096 -0.01254 0.00000 -0.01061 -0.01688 D11 0.87403 -0.00847 -0.16460 0.00000 -0.17255 0.70148 D12 3.00987 -0.00866 -0.15485 0.00000 -0.15969 2.85018 D13 -1.24291 -0.00804 -0.15732 0.00000 -0.16269 -1.40560 D14 -3.12954 0.00385 0.06834 0.00000 0.06884 -3.06069 D15 -0.99370 0.00367 0.07809 0.00000 0.08170 -0.91200 D16 1.03670 0.00429 0.07562 0.00000 0.07871 1.11541 D17 -1.25782 0.00455 0.05855 0.00000 0.05354 -1.20428 D18 0.87801 0.00437 0.06830 0.00000 0.06640 0.94442 D19 2.90842 0.00499 0.06583 0.00000 0.06341 2.97183 D20 -2.93953 -0.00600 -0.05266 0.00000 -0.04814 -2.98767 D21 -0.99946 -0.00053 0.03892 0.00000 0.02900 -0.97046 D22 1.07865 0.00596 0.18228 0.00000 0.15614 1.23479 D23 -0.79704 -0.00561 -0.13880 0.00000 -0.11438 -0.91141 D24 1.14303 -0.00014 -0.04722 0.00000 -0.03723 1.10580 D25 -3.06205 0.00635 0.09614 0.00000 0.08991 -2.97214 D26 1.25478 -0.00545 -0.09042 0.00000 -0.07594 1.17884 D27 -3.08833 0.00002 0.00116 0.00000 0.00120 -3.08713 D28 -1.01023 0.00650 0.14452 0.00000 0.12834 -0.88189 D29 0.00894 0.00161 0.01787 0.00000 0.01392 0.02286 D30 2.12354 0.00192 0.03556 0.00000 0.03405 2.15759 D31 -2.09139 0.00084 0.01696 0.00000 0.01666 -2.07473 D32 -2.11147 -0.00001 -0.01145 0.00000 -0.01478 -2.12624 D33 0.00314 0.00030 0.00624 0.00000 0.00535 0.00848 D34 2.07139 -0.00078 -0.01236 0.00000 -0.01204 2.05935 D35 2.10129 0.00078 0.00283 0.00000 -0.00042 2.10087 D36 -2.06729 0.00109 0.02052 0.00000 0.01970 -2.04759 D37 0.00096 0.00001 0.00192 0.00000 0.00231 0.00327 D38 -0.88760 0.00691 0.13749 0.00000 0.14319 -0.74441 D39 3.12001 -0.00529 -0.08739 0.00000 -0.08757 3.03245 D40 1.04048 0.00087 0.04478 0.00000 0.04651 1.08698 D41 -3.02359 0.00699 0.12743 0.00000 0.13091 -2.89269 D42 0.98402 -0.00522 -0.09745 0.00000 -0.09985 0.88417 D43 -1.09552 0.00095 0.03472 0.00000 0.03422 -1.06130 D44 1.22905 0.00672 0.12961 0.00000 0.13251 1.36156 D45 -1.04653 -0.00549 -0.09526 0.00000 -0.09825 -1.14477 D46 -3.12606 0.00068 0.03690 0.00000 0.03582 -3.09024 D47 0.93341 -0.00791 -0.14967 0.00000 -0.15417 0.77924 D48 -2.19322 -0.00891 -0.14995 0.00000 -0.15217 -2.34538 D49 -3.09453 0.00482 0.07675 0.00000 0.07970 -3.01483 D50 0.06202 0.00381 0.07647 0.00000 0.08171 0.14373 D51 -1.02747 -0.00139 -0.06280 0.00000 -0.06366 -1.09113 D52 2.12909 -0.00240 -0.06308 0.00000 -0.06166 2.06743 D53 -1.01620 -0.00258 -0.00365 0.00000 -0.00112 -1.01732 D54 1.06279 -0.00163 -0.04870 0.00000 -0.04178 1.02101 D55 3.06757 -0.00500 -0.06097 0.00000 -0.05611 3.01146 D56 1.00458 0.00179 0.02109 0.00000 0.01361 1.01820 D57 3.08357 0.00274 -0.02396 0.00000 -0.02704 3.05653 D58 -1.19483 -0.00063 -0.03623 0.00000 -0.04137 -1.23620 D59 -3.13936 -0.00030 0.01182 0.00000 0.01007 -3.12929 D60 -1.06037 0.00066 -0.03323 0.00000 -0.03058 -1.09095 D61 0.94441 -0.00272 -0.04550 0.00000 -0.04491 0.89950 D62 1.61947 0.00949 0.10735 0.00000 0.09925 1.71872 D63 -0.20706 -0.00118 -0.01497 0.00000 -0.01425 -0.22131 D64 -2.36609 -0.00793 -0.17653 0.00000 -0.18758 -2.55368 D65 -0.03224 0.00018 -0.00323 0.00000 -0.00220 -0.03445 D66 -2.13055 0.00828 0.11554 0.00000 0.11830 -2.01225 D67 2.05133 -0.00210 -0.04463 0.00000 -0.04987 2.00146 D68 2.10537 -0.00726 -0.10449 0.00000 -0.10300 2.00237 D69 0.00706 0.00085 0.01429 0.00000 0.01750 0.02456 D70 -2.09424 -0.00954 -0.14588 0.00000 -0.15067 -2.24491 D71 -2.08559 0.00215 0.03749 0.00000 0.03443 -2.05116 D72 2.09928 0.01026 0.15627 0.00000 0.15494 2.25422 D73 -0.00202 -0.00013 -0.00390 0.00000 -0.01324 -0.01525 D74 2.38605 -0.00246 -0.03426 0.00000 -0.03570 2.35036 D75 -1.76522 0.00291 0.03226 0.00000 0.03026 -1.73496 D76 0.33291 -0.00031 -0.00101 0.00000 -0.00627 0.32664 D77 -0.32641 0.00158 0.01413 0.00000 0.01767 -0.30874 D78 -2.37880 0.00371 0.04890 0.00000 0.04926 -2.32954 D79 1.77177 -0.00195 -0.01900 0.00000 -0.01817 1.75360 D80 -1.97751 0.00292 0.08956 0.00000 0.09574 -1.88177 D81 0.19533 -0.00039 -0.00877 0.00000 -0.01255 0.18279 D82 2.36863 0.01078 0.18133 0.00000 0.18182 2.55045 Item Value Threshold Converged? Maximum Force 0.017735 0.000450 NO RMS Force 0.005031 0.000300 NO Maximum Displacement 0.574637 0.001800 NO RMS Displacement 0.120381 0.001200 NO Predicted change in Energy=-3.071207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160753 -0.617084 -0.491265 2 6 0 1.150497 -1.278920 0.212022 3 6 0 0.822539 -0.691106 1.508784 4 6 0 0.808552 0.838822 1.492189 5 6 0 1.097976 1.402975 0.167516 6 6 0 2.146321 0.758686 -0.504353 7 1 0 2.897214 -1.241724 -0.958645 8 1 0 1.099107 -2.362574 0.144171 9 1 0 -0.159229 -1.071531 1.856515 10 1 0 -0.173454 1.219066 1.838664 11 1 0 0.999232 2.470594 0.072055 12 1 0 2.880914 1.386607 -0.973378 13 6 0 -0.614884 -0.797303 -1.009239 14 8 0 -1.758237 -1.199050 -0.374740 15 6 0 -2.320426 -0.017442 0.285484 16 6 0 -0.577105 0.632993 -1.033748 17 1 0 -3.409635 0.009297 0.083865 18 1 0 -2.049195 -0.021706 1.360880 19 8 0 -1.695855 1.125208 -0.378294 20 1 0 1.574690 1.212956 2.200263 21 1 0 1.589355 -1.048652 2.223885 22 1 0 -0.489191 -1.356985 -1.909524 23 1 0 -0.408440 1.172324 -1.951098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397590 0.000000 3 C 2.407590 1.461051 0.000000 4 C 2.807526 2.498116 1.530082 0.000000 5 C 2.375737 2.682778 2.502006 1.468602 0.000000 6 C 1.375907 2.378381 2.811941 2.404627 1.401979 7 H 1.072844 2.103061 3.270422 3.833767 3.391154 8 H 2.139534 1.086991 2.175422 3.485758 3.765621 9 H 3.331803 2.112521 1.108832 2.172276 3.249070 10 H 3.774724 3.261708 2.179353 1.108587 2.107864 11 H 3.346672 3.755173 3.477320 2.171594 1.076417 12 H 2.183081 3.391836 3.836003 3.267074 2.116784 13 C 2.829300 2.200001 2.901362 3.310622 3.026527 14 O 3.963679 2.968401 3.235132 3.771837 3.901606 15 C 4.587361 3.693783 3.439261 3.461189 3.703643 16 C 3.058242 2.862160 3.190095 2.888385 2.200410 17 H 5.634922 4.740330 4.520206 4.523780 4.718887 18 H 4.637734 3.624705 2.952427 2.987384 3.654930 19 O 4.233411 3.772270 3.633506 3.138913 2.860167 20 H 3.307089 3.215973 2.160862 1.108293 2.096526 21 H 2.807986 2.072006 1.107798 2.169699 3.237372 22 H 3.095337 2.682467 3.721405 4.251747 3.801391 23 H 3.454539 3.621874 4.118065 3.667222 2.609792 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 3.355518 2.388659 0.000000 9 H 3.773454 4.158838 2.486427 0.000000 10 H 3.329120 4.827984 4.161594 2.290711 0.000000 11 H 2.139787 4.294879 4.834737 4.131946 2.462199 12 H 1.074195 2.628423 4.298849 4.826303 4.155095 13 C 3.209403 3.540466 2.591947 2.914681 3.517266 14 O 4.369795 4.692120 3.128493 2.748015 3.641151 15 C 4.601962 5.501862 4.148833 2.872284 2.924177 16 C 2.777248 3.948556 3.629131 3.381366 2.959251 17 H 5.637042 6.513695 5.094915 3.856892 3.875014 18 H 4.657302 5.597821 4.107535 2.218052 2.299173 19 O 3.861677 5.199563 4.499933 3.490165 2.690988 20 H 2.801441 4.213457 4.151880 2.888515 1.785160 21 H 3.319633 3.446196 2.508375 1.786905 2.898006 22 H 3.660122 3.519260 2.784162 3.791227 4.559018 23 H 2.964957 4.211880 4.377025 4.426614 3.797329 11 12 13 14 15 11 H 0.000000 12 H 2.410121 0.000000 13 C 3.801805 4.122057 0.000000 14 O 4.611892 5.344690 1.367935 0.000000 15 C 4.154035 5.532633 2.278896 1.465657 0.000000 16 C 2.661656 3.539699 1.431005 2.277223 2.280922 17 H 5.049379 6.525776 3.107429 2.097030 1.108035 18 H 4.143131 5.633656 2.876850 2.117350 1.109082 19 O 3.045713 4.622691 2.294044 2.325098 1.461622 20 H 2.538125 3.436331 4.374503 4.853536 4.511340 21 H 4.166979 4.221505 3.921089 4.240501 4.484104 22 H 4.559870 4.445366 1.067499 1.997745 3.156874 23 H 2.785712 3.438270 2.192977 3.151234 3.173883 16 17 18 19 20 16 C 0.000000 17 H 3.108261 0.000000 18 H 2.886161 1.866153 0.000000 19 O 1.386902 2.096638 2.113052 0.000000 20 H 3.927519 5.547200 3.919374 4.165707 0.000000 21 H 4.258362 5.539751 3.877943 4.721187 2.261779 22 H 2.175942 3.790688 3.861622 3.156261 5.268258 23 H 1.077431 3.808002 3.884197 2.033070 4.600897 21 22 23 21 H 0.000000 22 H 4.636862 0.000000 23 H 5.133654 2.530939 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 -1.979677 0.803777 -0.719043 2 6 0 -1.039078 1.339847 0.164789 3 6 0 -0.918151 0.627539 1.434696 4 6 0 -0.981985 -0.893604 1.282383 5 6 0 -1.121207 -1.327158 -0.113840 6 6 0 -2.035490 -0.564362 -0.853958 7 1 0 -2.613591 1.510355 -1.218938 8 1 0 -0.922581 2.419940 0.201919 9 1 0 0.026982 0.914831 1.938380 10 1 0 -0.076171 -1.362763 1.716384 11 1 0 -1.066499 -2.387393 -0.291551 12 1 0 -2.732741 -1.103528 -1.467991 13 6 0 0.845835 0.849221 -0.858143 14 8 0 1.913753 1.123819 -0.048578 15 6 0 2.320387 -0.141510 0.569273 16 6 0 0.737027 -0.568888 -1.015948 17 1 0 3.423859 -0.220743 0.507538 18 1 0 1.908744 -0.208622 1.596945 19 8 0 1.731118 -1.183560 -0.269316 20 1 0 -1.854199 -1.275332 1.849692 21 1 0 -1.753765 0.972983 2.074722 22 1 0 0.870739 1.488026 -1.713048 23 1 0 0.664288 -1.018991 -1.992152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9287792 1.0388224 0.9716674 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6791984783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996836 0.076760 -0.013183 -0.015893 Ang= 9.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.260714462088E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0007 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 0.012073107 -0.003066074 -0.009938923 2 6 -0.018736393 -0.020527862 -0.030214284 3 6 -0.020903721 0.001396889 0.025677480 4 6 -0.019837351 0.000082738 0.022799417 5 6 -0.011825135 0.002326177 -0.025989114 6 6 0.009143918 0.003657630 -0.009274361 7 1 0.006169392 0.002510421 -0.011922187 8 1 -0.005623320 -0.002453706 -0.002171291 9 1 -0.000749450 -0.000939289 0.003785026 10 1 -0.001097616 -0.000016213 0.004121082 11 1 -0.007740024 0.005905579 -0.004206979 12 1 0.004682581 -0.002403744 -0.011700172 13 6 0.038342934 0.012896665 -0.001626203 14 8 -0.020861930 -0.003697889 0.027034869 15 6 -0.005431251 -0.000118377 0.001623623 16 6 0.023648659 0.009507576 -0.000199607 17 1 0.006960957 -0.000358946 -0.000997934 18 1 0.000599857 -0.000185794 -0.006891989 19 8 -0.011175623 -0.001346827 0.015723385 20 1 -0.000080998 0.002139670 0.003515218 21 1 -0.000064423 -0.000726465 0.005861516 22 1 0.013040587 -0.013163556 0.000429392 23 1 0.009465245 0.008581397 0.004562036 ------------------------------------------------------------------- Cartesian Forces: Max 0.038342934 RMS 0.012066263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039638080 RMS 0.008177918 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00551 0.01174 0.01572 0.01726 Eigenvalues --- 0.01750 0.01917 0.02459 0.02941 0.03212 Eigenvalues --- 0.03458 0.03544 0.03863 0.04257 0.04839 Eigenvalues --- 0.04877 0.05614 0.06135 0.06203 0.06731 Eigenvalues --- 0.07730 0.07932 0.08141 0.08323 0.08362 Eigenvalues --- 0.09149 0.09954 0.10239 0.10666 0.11341 Eigenvalues --- 0.11442 0.12068 0.12357 0.15536 0.15998 Eigenvalues --- 0.16262 0.19489 0.19938 0.23370 0.24945 Eigenvalues --- 0.25693 0.28050 0.28393 0.33094 0.33593 Eigenvalues --- 0.34045 0.34133 0.34256 0.34274 0.34295 Eigenvalues --- 0.34312 0.34333 0.34346 0.34883 0.35176 Eigenvalues --- 0.36133 0.38119 0.38832 0.42785 0.44231 Eigenvalues --- 0.520391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30106282D-02 EMin= 3.48753302D-03 Quartic linear search produced a step of 0.04832. Iteration 1 RMS(Cart)= 0.07145368 RMS(Int)= 0.00257133 Iteration 2 RMS(Cart)= 0.00251166 RMS(Int)= 0.00165851 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00165851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165851 Iteration 1 RMS(Cart)= 0.00008285 RMS(Int)= 0.00003092 Iteration 2 RMS(Cart)= 0.00002045 RMS(Int)= 0.00003375 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00003532 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00003577 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 0.02872 -0.00703 0.04967 0.04340 2.68446 R2 2.60009 0.01150 0.00228 0.02190 0.02435 2.62443 R3 2.02738 0.00797 -0.00085 0.01552 0.01467 2.04205 R4 2.76099 0.03964 -0.00559 0.09734 0.09225 2.85324 R5 2.05412 0.00285 -0.00043 0.00517 0.00474 2.05886 R6 4.15740 -0.03500 0.00000 0.00000 0.00000 4.15740 R7 2.89144 0.01111 -0.00144 0.03160 0.03050 2.92194 R8 2.09539 0.00217 0.00085 0.00792 0.00877 2.10416 R9 2.09343 0.00397 0.00081 0.01212 0.01293 2.10637 R10 2.77526 0.03597 -0.00524 0.08659 0.08112 2.85638 R11 2.09493 0.00225 0.00084 0.00810 0.00894 2.10387 R12 2.09437 0.00291 0.00084 0.00970 0.01054 2.10491 R13 2.64936 0.02579 -0.00690 0.04377 0.03627 2.68562 R14 2.03413 0.00694 -0.00107 0.01265 0.01158 2.04571 R15 4.15817 -0.03315 0.00000 0.00000 0.00000 4.15817 R16 2.02994 0.00691 -0.00077 0.01340 0.01263 2.04257 R17 2.58502 0.02803 -0.00369 0.04518 0.04144 2.62646 R18 2.70421 0.00701 -0.00761 -0.00315 -0.01071 2.69349 R19 2.01728 0.00807 -0.00164 0.01347 0.01184 2.02912 R20 2.76969 -0.00435 0.00321 -0.00007 0.00258 2.77227 R21 2.09388 -0.00667 0.00067 -0.01385 -0.01317 2.08071 R22 2.09586 -0.00654 0.00039 -0.01484 -0.01445 2.08141 R23 2.76206 -0.00179 0.00299 0.00270 0.00531 2.76738 R24 2.62087 0.01531 -0.00246 0.02185 0.01982 2.64068 R25 2.03605 0.00189 -0.00103 0.00095 -0.00009 2.03596 A1 2.06089 -0.00327 0.00211 0.00264 0.00427 2.06517 A2 2.02608 0.01081 -0.00318 0.03460 0.03100 2.05708 A3 2.19596 -0.00747 0.00106 -0.03609 -0.03539 2.16057 A4 2.00244 0.00973 0.00314 0.06665 0.06301 2.06545 A5 2.06561 -0.00063 0.00294 0.01745 0.01583 2.08144 A6 1.76913 -0.00736 -0.00726 -0.06580 -0.07007 1.69907 A7 2.03295 -0.00329 0.00304 0.00432 0.00311 2.03606 A8 1.79723 -0.00515 -0.00617 -0.06122 -0.06497 1.73225 A9 1.71697 0.00287 0.00119 -0.01668 -0.01560 1.70137 A10 1.97655 -0.00414 0.00215 -0.00505 -0.00344 1.97310 A11 1.91670 0.00273 0.00041 0.01554 0.01590 1.93260 A12 1.86262 0.00301 -0.00124 0.01505 0.01418 1.87681 A13 1.91597 0.00020 -0.00089 -0.00040 -0.00104 1.91493 A14 1.91352 0.00069 -0.00078 -0.00865 -0.00942 1.90410 A15 1.87519 -0.00237 0.00027 -0.01706 -0.01703 1.85816 A16 1.97369 -0.00164 0.00194 0.00076 0.00132 1.97501 A17 1.92588 -0.00084 -0.00056 -0.00318 -0.00359 1.92230 A18 1.90106 0.00092 -0.00112 -0.00446 -0.00507 1.89599 A19 1.90151 0.00216 0.00002 0.01694 0.01759 1.91910 A20 1.88637 0.00116 -0.00050 0.00363 0.00335 1.88972 A21 1.87222 -0.00175 0.00016 -0.01454 -0.01466 1.85756 A22 1.98569 0.00980 0.00285 0.06930 0.06702 2.05271 A23 2.02965 -0.00323 0.00286 0.00626 0.00347 2.03312 A24 1.78030 -0.00351 -0.00311 -0.04367 -0.04530 1.73500 A25 2.07361 -0.00048 0.00315 0.01915 0.01680 2.09041 A26 1.71813 -0.00539 -0.00366 -0.04605 -0.04717 1.67096 A27 1.80166 -0.00035 -0.00493 -0.05581 -0.06057 1.74109 A28 2.05194 -0.00134 0.00169 0.00916 0.00909 2.06103 A29 2.19133 -0.00734 0.00098 -0.03529 -0.03395 2.15739 A30 2.03977 0.00873 -0.00267 0.02691 0.02457 2.06434 A31 1.92722 -0.00427 -0.00774 -0.06410 -0.07245 1.85477 A32 1.77944 0.00815 0.00645 0.04376 0.05043 1.82987 A33 1.83268 -0.01049 -0.00666 -0.09278 -0.10108 1.73160 A34 1.90028 -0.00449 0.00242 -0.00337 -0.00004 1.90023 A35 1.91306 0.00525 0.00079 0.03720 0.02924 1.94229 A36 2.10189 0.00480 0.00488 0.06167 0.06717 2.16906 A37 1.86792 0.00006 -0.00127 0.00192 0.00034 1.86826 A38 1.89077 -0.00151 -0.00040 -0.00231 -0.00248 1.88829 A39 1.91758 -0.00204 -0.00039 -0.01374 -0.01429 1.90329 A40 1.83566 0.00442 -0.00179 0.00417 0.00198 1.83764 A41 2.00086 0.00234 0.00297 0.02273 0.02571 2.02657 A42 1.89500 -0.00065 -0.00025 0.00093 0.00093 1.89593 A43 1.91649 -0.00232 -0.00043 -0.01302 -0.01364 1.90285 A44 1.93960 0.00144 -0.00343 -0.02031 -0.02496 1.91465 A45 1.80480 -0.00089 -0.00425 -0.02837 -0.03255 1.77225 A46 1.74212 -0.00682 -0.00249 -0.06159 -0.06128 1.68083 A47 1.90216 -0.00300 0.00215 -0.00038 0.00030 1.90246 A48 2.11652 0.00521 0.00517 0.06178 0.06463 2.18115 A49 1.92944 0.00302 0.00164 0.02894 0.02616 1.95560 A50 1.85654 0.00376 -0.00145 0.00850 0.00796 1.86449 D1 -0.73751 0.00453 0.00881 0.08574 0.09582 -0.64169 D2 3.03693 -0.00326 -0.00315 -0.05153 -0.05587 2.98106 D3 1.18519 -0.00190 -0.00145 0.00277 0.00045 1.18564 D4 2.38112 0.00742 0.00857 0.13632 0.14710 2.52823 D5 -0.12762 -0.00038 -0.00339 -0.00095 -0.00459 -0.13221 D6 -1.97936 0.00099 -0.00170 0.05335 0.05174 -1.92762 D7 -0.02370 0.00022 -0.00069 0.00447 0.00416 -0.01954 D8 3.09929 0.00332 -0.00083 0.05642 0.05465 -3.12925 D9 -3.13986 -0.00325 -0.00037 -0.05265 -0.05141 3.09192 D10 -0.01688 -0.00015 -0.00051 -0.00071 -0.00091 -0.01779 D11 0.70148 -0.00445 -0.00834 -0.08492 -0.09438 0.60710 D12 2.85018 -0.00510 -0.00772 -0.07740 -0.08623 2.76395 D13 -1.40560 -0.00484 -0.00786 -0.08131 -0.09016 -1.49576 D14 -3.06069 0.00408 0.00333 0.05404 0.05743 -3.00326 D15 -0.91200 0.00343 0.00395 0.06156 0.06558 -0.84642 D16 1.11541 0.00368 0.00380 0.05766 0.06165 1.17706 D17 -1.20428 0.00317 0.00259 0.00008 0.00325 -1.20103 D18 0.94442 0.00252 0.00321 0.00760 0.01140 0.95582 D19 2.97183 0.00278 0.00306 0.00369 0.00747 2.97930 D20 -2.98767 -0.00089 -0.00233 -0.00551 -0.00658 -2.99425 D21 -0.97046 -0.00360 0.00140 -0.01334 -0.01294 -0.98339 D22 1.23479 0.00099 0.00755 0.03522 0.03837 1.27316 D23 -0.91141 0.00509 -0.00553 0.02040 0.01847 -0.89294 D24 1.10580 0.00238 -0.00180 0.01257 0.01211 1.11791 D25 -2.97214 0.00697 0.00434 0.06113 0.06342 -2.90872 D26 1.17884 0.00102 -0.00367 0.00074 -0.00049 1.17835 D27 -3.08713 -0.00169 0.00006 -0.00709 -0.00685 -3.09398 D28 -0.88189 0.00289 0.00620 0.04147 0.04446 -0.83743 D29 0.02286 0.00009 0.00067 -0.00050 -0.00022 0.02264 D30 2.15759 0.00111 0.00165 0.01966 0.02093 2.17852 D31 -2.07473 -0.00095 0.00080 -0.00249 -0.00178 -2.07651 D32 -2.12624 -0.00066 -0.00071 -0.01681 -0.01767 -2.14391 D33 0.00848 0.00036 0.00026 0.00335 0.00349 0.01197 D34 2.05935 -0.00170 -0.00058 -0.01880 -0.01923 2.04012 D35 2.10087 0.00170 -0.00002 0.00932 0.00901 2.10988 D36 -2.04759 0.00272 0.00095 0.02948 0.03016 -2.01743 D37 0.00327 0.00066 0.00011 0.00733 0.00745 0.01072 D38 -0.74441 0.00403 0.00692 0.08603 0.09385 -0.65056 D39 3.03245 -0.00457 -0.00423 -0.05638 -0.06089 2.97155 D40 1.08698 -0.00063 0.00225 0.03438 0.03569 1.12268 D41 -2.89269 0.00466 0.00633 0.07719 0.08449 -2.80820 D42 0.88417 -0.00394 -0.00482 -0.06521 -0.07025 0.81392 D43 -1.06130 0.00000 0.00165 0.02554 0.02634 -1.03496 D44 1.36156 0.00495 0.00640 0.08340 0.09061 1.45216 D45 -1.14477 -0.00364 -0.00475 -0.05900 -0.06413 -1.20891 D46 -3.09024 0.00030 0.00173 0.03175 0.03246 -3.05778 D47 0.77924 -0.00455 -0.00745 -0.09019 -0.09897 0.68028 D48 -2.34538 -0.00722 -0.00735 -0.13691 -0.14609 -2.49147 D49 -3.01483 0.00334 0.00385 0.05173 0.05670 -2.95813 D50 0.14373 0.00068 0.00395 0.00502 0.00957 0.15331 D51 -1.09113 -0.00071 -0.00308 -0.03766 -0.03967 -1.13081 D52 2.06743 -0.00337 -0.00298 -0.08437 -0.08680 1.98063 D53 -1.01732 -0.00420 -0.00005 -0.03213 -0.03143 -1.04875 D54 1.02101 -0.00753 -0.00202 -0.05765 -0.05875 0.96226 D55 3.01146 -0.00687 -0.00271 -0.05592 -0.05812 2.95334 D56 1.01820 0.00353 0.00066 0.01491 0.01458 1.03278 D57 3.05653 0.00020 -0.00131 -0.01062 -0.01274 3.04379 D58 -1.23620 0.00086 -0.00200 -0.00888 -0.01211 -1.24831 D59 -3.12929 0.00089 0.00049 0.00027 0.00082 -3.12847 D60 -1.09095 -0.00244 -0.00148 -0.02525 -0.02651 -1.11746 D61 0.89950 -0.00178 -0.00217 -0.02352 -0.02588 0.87362 D62 1.71872 0.00698 0.00480 0.03772 0.04246 1.76119 D63 -0.22131 0.00191 -0.00069 0.02048 0.01993 -0.20138 D64 -2.55368 -0.00509 -0.00906 -0.08941 -0.10047 -2.65414 D65 -0.03445 0.00016 -0.00011 0.00339 0.00344 -0.03101 D66 -2.01225 0.00216 0.00572 0.04867 0.05490 -1.95735 D67 2.00146 -0.00417 -0.00241 -0.05398 -0.05800 1.94346 D68 2.00237 -0.00253 -0.00498 -0.04921 -0.05441 1.94796 D69 0.02456 -0.00053 0.00085 -0.00394 -0.00295 0.02161 D70 -2.24491 -0.00686 -0.00728 -0.10659 -0.11585 -2.36076 D71 -2.05116 0.00487 0.00166 0.05644 0.05837 -1.99279 D72 2.25422 0.00688 0.00749 0.10172 0.10983 2.36405 D73 -0.01525 0.00055 -0.00064 -0.00093 -0.00307 -0.01832 D74 2.35036 -0.00097 -0.00172 -0.02687 -0.02875 2.32161 D75 -1.73496 -0.00044 0.00146 -0.00910 -0.00777 -1.74273 D76 0.32664 -0.00173 -0.00030 -0.02896 -0.02965 0.29699 D77 -0.30874 0.00056 0.00085 0.02473 0.02592 -0.28282 D78 -2.32954 0.00038 0.00238 0.02485 0.02735 -2.30219 D79 1.75360 -0.00054 -0.00088 0.00438 0.00359 1.75720 D80 -1.88177 -0.00110 0.00463 0.02384 0.02925 -1.85251 D81 0.18279 -0.00127 -0.00061 -0.01445 -0.01531 0.16748 D82 2.55045 0.00591 0.00879 0.09588 0.10436 2.65481 Item Value Threshold Converged? Maximum Force 0.040057 0.000450 NO RMS Force 0.007243 0.000300 NO Maximum Displacement 0.278843 0.001800 NO RMS Displacement 0.071268 0.001200 NO Predicted change in Energy=-2.175669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165931 -0.633777 -0.544786 2 6 0 1.180096 -1.314545 0.218538 3 6 0 0.745532 -0.708751 1.531502 4 6 0 0.728119 0.837205 1.508649 5 6 0 1.119407 1.416380 0.168436 6 6 0 2.143848 0.754740 -0.561275 7 1 0 2.874526 -1.230236 -1.101418 8 1 0 1.086754 -2.395958 0.124482 9 1 0 -0.256769 -1.091361 1.829531 10 1 0 -0.276345 1.213684 1.806628 11 1 0 0.969879 2.480853 0.040227 12 1 0 2.844971 1.357657 -1.120935 13 6 0 -0.557679 -0.768648 -1.015211 14 8 0 -1.681009 -1.191271 -0.314330 15 6 0 -2.249455 -0.008075 0.340703 16 6 0 -0.546202 0.656165 -1.052066 17 1 0 -3.335104 -0.001880 0.157216 18 1 0 -1.936154 0.003653 1.396574 19 8 0 -1.652214 1.138492 -0.347228 20 1 0 1.445053 1.212531 2.274054 21 1 0 1.460793 -1.053870 2.313627 22 1 0 -0.369298 -1.397127 -1.865208 23 1 0 -0.333184 1.249587 -1.925699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420556 0.000000 3 C 2.516769 1.509870 0.000000 4 C 2.906490 2.549254 1.546223 0.000000 5 C 2.409780 2.732059 2.552237 1.511529 0.000000 6 C 1.388790 2.412233 2.911497 2.509118 1.421170 7 H 1.080606 2.149531 3.425906 3.961544 3.420168 8 H 2.172056 1.089501 2.223242 3.535234 3.812731 9 H 3.422899 2.170182 1.113472 2.189141 3.307849 10 H 3.860955 3.321926 2.194467 1.113318 2.161686 11 H 3.387285 3.805396 3.528145 2.217270 1.082543 12 H 2.181479 3.421500 3.963977 3.415648 2.154878 13 C 2.767226 2.200000 2.861415 3.256057 2.997996 14 O 3.893951 2.912914 3.086749 3.638937 3.856843 15 C 4.546562 3.672003 3.298317 3.308253 3.661690 16 C 3.045809 2.911742 3.194746 2.865996 2.200410 17 H 5.581531 4.702540 4.363475 4.363509 4.674853 18 H 4.582826 3.582796 2.777979 2.793872 3.583375 19 O 4.214048 3.789388 3.562460 3.033321 2.832846 20 H 3.445921 3.268251 2.175325 1.113871 2.140380 21 H 2.973923 2.129821 1.114641 2.181964 3.289457 22 H 2.958649 2.597968 3.640652 4.192788 3.777270 23 H 3.420461 3.669134 4.117154 3.618172 2.554063 6 7 8 9 10 6 C 0.000000 7 H 2.183066 0.000000 8 H 3.393318 2.461274 0.000000 9 H 3.858369 4.291242 2.532630 0.000000 10 H 3.416860 4.935329 4.209177 2.305242 0.000000 11 H 2.172435 4.324722 4.878939 4.179353 2.505786 12 H 1.080880 2.588135 4.328050 4.931910 4.281819 13 C 3.134488 3.464177 2.578991 2.878758 3.459995 14 O 4.298543 4.623194 3.050301 2.575768 3.500764 15 C 4.549347 5.461554 4.108409 2.713101 2.744957 16 C 2.736232 3.906703 3.655991 3.382488 2.925027 17 H 5.577420 6.453876 5.028469 3.668754 3.681598 18 H 4.587344 5.559234 4.063781 2.051059 2.094585 19 O 3.821409 5.164402 4.496309 3.414351 2.556905 20 H 2.955838 4.405033 4.215475 2.898572 1.783732 21 H 3.464491 3.700307 2.594890 1.784873 2.901120 22 H 3.556217 3.336708 2.660191 3.709077 4.506368 23 H 2.870925 4.137435 4.416952 4.425792 3.732933 11 12 13 14 15 11 H 0.000000 12 H 2.475044 0.000000 13 C 3.742544 4.013773 0.000000 14 O 4.542842 5.256628 1.389862 0.000000 15 C 4.080338 5.473097 2.297625 1.467022 0.000000 16 C 2.611722 3.463653 1.425336 2.290210 2.298280 17 H 4.970968 6.455644 3.110725 2.091181 1.101063 18 H 4.052311 5.570488 2.883288 2.102411 1.101434 19 O 2.971098 4.568515 2.298128 2.330174 1.464432 20 H 2.612357 3.675158 4.330735 4.717018 4.344779 21 H 4.231266 4.419008 3.903427 4.098287 4.330364 22 H 4.523584 4.298174 1.073764 2.041614 3.214110 23 H 2.660612 3.280243 2.225457 3.220393 3.223412 16 17 18 19 20 16 C 0.000000 17 H 3.110202 0.000000 18 H 2.890256 1.868983 0.000000 19 O 1.397390 2.094524 2.099840 0.000000 20 H 3.916339 5.367094 3.696474 4.058283 0.000000 21 H 4.275528 5.362594 3.674043 4.645149 2.266802 22 H 2.215514 3.851353 3.880263 3.221723 5.218781 23 H 1.077386 3.862153 3.893503 2.060037 4.560857 21 22 23 21 H 0.000000 22 H 4.574901 0.000000 23 H 5.147441 2.647652 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011044 0.763162 -0.712510 2 6 0 -1.070321 1.364663 0.165679 3 6 0 -0.774027 0.678610 1.477642 4 6 0 -0.812396 -0.863823 1.376473 5 6 0 -1.107461 -1.360813 -0.020188 6 6 0 -2.039440 -0.622654 -0.798815 7 1 0 -2.646008 1.414773 -1.295547 8 1 0 -0.928897 2.444535 0.135880 9 1 0 0.212267 1.004347 1.878814 10 1 0 0.147732 -1.295719 1.738545 11 1 0 -0.987212 -2.423150 -0.190125 12 1 0 -2.711456 -1.168144 -1.446222 13 6 0 0.746206 0.807160 -0.943113 14 8 0 1.819588 1.148337 -0.128763 15 6 0 2.284612 -0.087739 0.510002 16 6 0 0.684810 -0.612497 -1.054400 17 1 0 3.381085 -0.130228 0.418990 18 1 0 1.880811 -0.137402 1.533542 19 8 0 1.706841 -1.173901 -0.284350 20 1 0 -1.606438 -1.245524 2.058022 21 1 0 -1.540971 1.015012 2.213207 22 1 0 0.655742 1.483251 -1.772382 23 1 0 0.526273 -1.153656 -1.972427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8623349 1.0649919 1.0024437 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7403111897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.018276 -0.021428 -0.008365 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.646289112069E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0002 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 -0.010064755 -0.009391546 0.013533834 2 6 -0.004702811 0.011388914 -0.015830405 3 6 -0.002300662 -0.000249602 -0.003423624 4 6 -0.003700230 0.000017991 -0.003691285 5 6 0.000877925 -0.019339246 -0.012809649 6 6 -0.011051585 0.008535220 0.011938763 7 1 0.000282379 0.002774995 -0.005989359 8 1 -0.001958398 0.002376714 0.000937812 9 1 0.003285481 -0.000518461 -0.001350784 10 1 0.002893968 -0.000380719 -0.000778795 11 1 -0.002719347 0.000286078 -0.000282111 12 1 -0.000411278 -0.002606841 -0.006430199 13 6 0.019282475 0.011975755 -0.000607632 14 8 -0.008955866 0.001615569 0.015472127 15 6 0.001272565 -0.001008630 -0.006424152 16 6 0.012970183 -0.001559861 0.002131868 17 1 0.003836974 0.000121178 -0.000859788 18 1 -0.000485099 -0.000045095 -0.002180639 19 8 -0.006689872 -0.003107251 0.009686231 20 1 -0.001779913 0.000765370 -0.002081871 21 1 -0.002221000 0.000177006 -0.001366315 22 1 0.007291377 -0.006553555 0.004686676 23 1 0.005047490 0.004726015 0.005719297 ------------------------------------------------------------------- Cartesian Forces: Max 0.019339246 RMS 0.006880878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023341726 RMS 0.003848197 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.96D-02 DEPred=-2.18D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 8.4853D-01 1.7438D+00 Trust test= 9.01D-01 RLast= 5.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00551 0.01121 0.01542 0.01694 Eigenvalues --- 0.01705 0.01840 0.02437 0.02753 0.03124 Eigenvalues --- 0.03397 0.03488 0.03592 0.03761 0.04732 Eigenvalues --- 0.04840 0.05360 0.06597 0.06662 0.07213 Eigenvalues --- 0.07715 0.07940 0.08299 0.08396 0.08489 Eigenvalues --- 0.09535 0.10234 0.10311 0.11122 0.11382 Eigenvalues --- 0.11473 0.12303 0.12489 0.15216 0.15714 Eigenvalues --- 0.15994 0.19729 0.19884 0.23296 0.24908 Eigenvalues --- 0.25719 0.27773 0.28514 0.33237 0.33547 Eigenvalues --- 0.33937 0.34208 0.34256 0.34273 0.34295 Eigenvalues --- 0.34299 0.34335 0.34338 0.35049 0.35175 Eigenvalues --- 0.36560 0.38108 0.40934 0.42851 0.48857 Eigenvalues --- 0.546761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40382104D-02 EMin= 3.43187098D-03 Quartic linear search produced a step of 0.32721. Iteration 1 RMS(Cart)= 0.06339751 RMS(Int)= 0.00389792 Iteration 2 RMS(Cart)= 0.00330750 RMS(Int)= 0.00215913 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00215912 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00215912 Iteration 1 RMS(Cart)= 0.00011042 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00003946 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00004133 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004189 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68446 -0.01398 0.01420 -0.07841 -0.06280 2.62166 R2 2.62443 -0.00025 0.00797 0.00912 0.01822 2.64266 R3 2.04205 0.00174 0.00480 0.00301 0.00781 2.04986 R4 2.85324 -0.00667 0.03019 -0.04141 -0.01095 2.84229 R5 2.05886 -0.00227 0.00155 -0.00892 -0.00737 2.05149 R6 4.15740 -0.02334 0.00000 0.00000 0.00000 4.15740 R7 2.92194 -0.00345 0.00998 -0.01497 -0.00497 2.91697 R8 2.10416 -0.00314 0.00287 -0.00699 -0.00412 2.10003 R9 2.10637 -0.00244 0.00423 -0.00476 -0.00053 2.10584 R10 2.85638 -0.00655 0.02654 -0.04054 -0.01425 2.84212 R11 2.10387 -0.00295 0.00292 -0.00645 -0.00352 2.10034 R12 2.10491 -0.00232 0.00345 -0.00431 -0.00086 2.10405 R13 2.68562 -0.01410 0.01187 -0.07684 -0.06530 2.62032 R14 2.04571 0.00069 0.00379 -0.00114 0.00265 2.04836 R15 4.15817 -0.02190 0.00000 0.00000 0.00000 4.15817 R16 2.04257 0.00161 0.00413 0.00275 0.00689 2.04945 R17 2.62646 0.01132 0.01356 0.02080 0.03458 2.66104 R18 2.69349 -0.00495 -0.00351 -0.04436 -0.04775 2.64574 R19 2.02912 0.00141 0.00387 -0.00083 0.00305 2.03217 R20 2.77227 -0.00743 0.00084 -0.00743 -0.00769 2.76458 R21 2.08071 -0.00364 -0.00431 -0.00997 -0.01428 2.06643 R22 2.08141 -0.00223 -0.00473 -0.00636 -0.01109 2.07032 R23 2.76738 -0.00586 0.00174 -0.00513 -0.00432 2.76305 R24 2.64068 0.00676 0.00648 0.01101 0.01812 2.65880 R25 2.03596 -0.00104 -0.00003 -0.00722 -0.00725 2.02872 A1 2.06517 -0.00011 0.00140 0.00490 0.00567 2.07084 A2 2.05708 0.00460 0.01014 0.02201 0.02890 2.08598 A3 2.16057 -0.00455 -0.01158 -0.02948 -0.04354 2.11702 A4 2.06545 0.00213 0.02062 0.02528 0.04039 2.10584 A5 2.08144 0.00074 0.00518 0.01528 0.01692 2.09835 A6 1.69907 -0.00233 -0.02293 -0.03725 -0.05730 1.64177 A7 2.03606 -0.00181 0.00102 -0.00766 -0.01011 2.02595 A8 1.73225 -0.00025 -0.02126 -0.02916 -0.04819 1.68406 A9 1.70137 0.00037 -0.00510 -0.00337 -0.00934 1.69204 A10 1.97310 -0.00114 -0.00113 0.00150 -0.00025 1.97285 A11 1.93260 -0.00063 0.00520 -0.01015 -0.00488 1.92773 A12 1.87681 0.00033 0.00464 -0.00066 0.00427 1.88108 A13 1.91493 0.00130 -0.00034 0.01109 0.01101 1.92594 A14 1.90410 0.00072 -0.00308 0.00287 -0.00010 1.90400 A15 1.85816 -0.00055 -0.00557 -0.00518 -0.01089 1.84727 A16 1.97501 -0.00086 0.00043 0.00180 0.00099 1.97600 A17 1.92230 0.00081 -0.00117 0.00778 0.00681 1.92911 A18 1.89599 0.00109 -0.00166 0.00630 0.00509 1.90108 A19 1.91910 -0.00023 0.00575 -0.00134 0.00486 1.92396 A20 1.88972 -0.00036 0.00110 -0.01091 -0.00956 1.88016 A21 1.85756 -0.00043 -0.00480 -0.00426 -0.00927 1.84829 A22 2.05271 0.00204 0.02193 0.02953 0.04693 2.09965 A23 2.03312 -0.00160 0.00114 -0.00563 -0.00973 2.02339 A24 1.73500 0.00023 -0.01482 -0.01829 -0.03192 1.70308 A25 2.09041 0.00080 0.00550 0.01458 0.01552 2.10593 A26 1.67096 -0.00148 -0.01543 -0.02182 -0.03502 1.63594 A27 1.74109 -0.00119 -0.01982 -0.03838 -0.05851 1.68258 A28 2.06103 -0.00005 0.00297 0.00608 0.00711 2.06814 A29 2.15739 -0.00405 -0.01111 -0.02727 -0.03978 2.11761 A30 2.06434 0.00405 0.00804 0.01875 0.02501 2.08936 A31 1.85477 -0.00053 -0.02371 -0.05052 -0.07398 1.78079 A32 1.82987 0.00245 0.01650 0.03219 0.04862 1.87849 A33 1.73160 -0.00631 -0.03307 -0.10858 -0.14134 1.59026 A34 1.90023 -0.00160 -0.00001 0.00797 0.00772 1.90795 A35 1.94229 0.00098 0.00957 0.01696 0.01135 1.95364 A36 2.16906 0.00404 0.02198 0.06914 0.08997 2.25903 A37 1.86826 -0.00028 0.00011 -0.00117 -0.00144 1.86681 A38 1.88829 -0.00043 -0.00081 0.00057 0.00011 1.88841 A39 1.90329 -0.00118 -0.00468 -0.01108 -0.01545 1.88784 A40 1.83764 0.00286 0.00065 0.00711 0.00614 1.84378 A41 2.02657 0.00086 0.00841 0.01559 0.02402 2.05059 A42 1.89593 -0.00044 0.00030 -0.00095 -0.00045 1.89548 A43 1.90285 -0.00141 -0.00446 -0.01170 -0.01569 1.88715 A44 1.91465 -0.00134 -0.00817 -0.03099 -0.03999 1.87466 A45 1.77225 0.00166 -0.01065 -0.00652 -0.01712 1.75513 A46 1.68083 -0.00397 -0.02005 -0.06886 -0.08383 1.59701 A47 1.90246 -0.00107 0.00010 0.00664 0.00488 1.90735 A48 2.18115 0.00387 0.02115 0.06254 0.07807 2.25921 A49 1.95560 0.00005 0.00856 0.00862 0.01033 1.96593 A50 1.86449 0.00083 0.00260 0.00142 0.00476 1.86925 D1 -0.64169 0.00097 0.03135 0.04362 0.07564 -0.56605 D2 2.98106 -0.00090 -0.01828 -0.02804 -0.04801 2.93305 D3 1.18564 -0.00012 0.00015 -0.00555 -0.00615 1.17949 D4 2.52823 0.00305 0.04813 0.14103 0.19186 2.72009 D5 -0.13221 0.00118 -0.00150 0.06937 0.06822 -0.06399 D6 -1.92762 0.00196 0.01693 0.09186 0.11007 -1.81755 D7 -0.01954 0.00023 0.00136 0.01312 0.01465 -0.00490 D8 -3.12925 0.00208 0.01788 0.10465 0.11945 -3.00980 D9 3.09192 -0.00183 -0.01682 -0.08956 -0.10245 2.98947 D10 -0.01779 0.00002 -0.00030 0.00196 0.00235 -0.01544 D11 0.60710 -0.00133 -0.03088 -0.04671 -0.07792 0.52917 D12 2.76395 -0.00095 -0.02822 -0.03878 -0.06738 2.69657 D13 -1.49576 -0.00176 -0.02950 -0.05078 -0.08055 -1.57631 D14 -3.00326 0.00115 0.01879 0.02908 0.04750 -2.95576 D15 -0.84642 0.00153 0.02146 0.03701 0.05805 -0.78837 D16 1.17706 0.00073 0.02017 0.02501 0.04488 1.22194 D17 -1.20103 0.00092 0.00106 0.00684 0.00844 -1.19259 D18 0.95582 0.00130 0.00373 0.01478 0.01899 0.97481 D19 2.97930 0.00049 0.00244 0.00277 0.00582 2.98511 D20 -2.99425 -0.00002 -0.00215 -0.01149 -0.01109 -3.00534 D21 -0.98339 -0.00096 -0.00423 -0.00985 -0.01480 -0.99819 D22 1.27316 0.00161 0.01255 0.02965 0.03741 1.31057 D23 -0.89294 0.00151 0.00604 -0.00214 0.00824 -0.88470 D24 1.11791 0.00058 0.00396 -0.00049 0.00453 1.12244 D25 -2.90872 0.00314 0.02075 0.03901 0.05674 -2.85198 D26 1.17835 -0.00034 -0.00016 -0.01794 -0.01475 1.16360 D27 -3.09398 -0.00128 -0.00224 -0.01630 -0.01846 -3.11244 D28 -0.83743 0.00129 0.01455 0.02320 0.03375 -0.80367 D29 0.02264 -0.00003 -0.00007 -0.00363 -0.00389 0.01875 D30 2.17852 -0.00034 0.00685 0.00180 0.00843 2.18695 D31 -2.07651 0.00023 -0.00058 0.00462 0.00402 -2.07249 D32 -2.14391 0.00063 -0.00578 0.00013 -0.00571 -2.14962 D33 0.01197 0.00033 0.00114 0.00555 0.00661 0.01858 D34 2.04012 0.00089 -0.00629 0.00838 0.00221 2.04233 D35 2.10988 0.00015 0.00295 -0.00153 0.00126 2.11114 D36 -2.01743 -0.00015 0.00987 0.00390 0.01358 -2.00385 D37 0.01072 0.00041 0.00244 0.00673 0.00918 0.01990 D38 -0.65056 0.00144 0.03071 0.05769 0.08882 -0.56175 D39 2.97155 -0.00135 -0.01992 -0.02656 -0.04627 2.92528 D40 1.12268 0.00041 0.01168 0.03011 0.04081 1.16349 D41 -2.80820 0.00118 0.02765 0.04725 0.07545 -2.73275 D42 0.81392 -0.00161 -0.02299 -0.03700 -0.05964 0.75428 D43 -1.03496 0.00015 0.00862 0.01968 0.02744 -1.00751 D44 1.45216 0.00202 0.02965 0.05923 0.08926 1.54142 D45 -1.20891 -0.00077 -0.02098 -0.02502 -0.04583 -1.25474 D46 -3.05778 0.00099 0.01062 0.03165 0.04125 -3.01653 D47 0.68028 -0.00141 -0.03238 -0.06455 -0.09771 0.58257 D48 -2.49147 -0.00330 -0.04780 -0.15195 -0.20196 -2.69344 D49 -2.95813 0.00081 0.01855 0.01703 0.03726 -2.92087 D50 0.15331 -0.00108 0.00313 -0.07036 -0.06700 0.08631 D51 -1.13081 -0.00131 -0.01298 -0.03802 -0.04983 -1.18063 D52 1.98063 -0.00320 -0.02840 -0.12542 -0.15408 1.82655 D53 -1.04875 -0.00134 -0.01028 -0.01871 -0.02778 -1.07653 D54 0.96226 -0.00226 -0.01922 -0.02662 -0.04497 0.91729 D55 2.95334 -0.00295 -0.01902 -0.03782 -0.05746 2.89588 D56 1.03278 0.00046 0.00477 0.00267 0.00687 1.03965 D57 3.04379 -0.00047 -0.00417 -0.00524 -0.01032 3.03347 D58 -1.24831 -0.00115 -0.00396 -0.01644 -0.02281 -1.27112 D59 -3.12847 0.00063 0.00027 0.00349 0.00443 -3.12404 D60 -1.11746 -0.00030 -0.00867 -0.00442 -0.01276 -1.13022 D61 0.87362 -0.00098 -0.00847 -0.01562 -0.02525 0.84838 D62 1.76119 0.00366 0.01389 0.06352 0.07697 1.83816 D63 -0.20138 0.00183 0.00652 0.04759 0.05412 -0.14726 D64 -2.65414 -0.00347 -0.03287 -0.07969 -0.11259 -2.76674 D65 -0.03101 0.00035 0.00113 0.00730 0.00835 -0.02266 D66 -1.95735 -0.00038 0.01796 0.02707 0.04531 -1.91204 D67 1.94346 -0.00377 -0.01898 -0.07444 -0.09740 1.84606 D68 1.94796 0.00024 -0.01780 -0.03131 -0.04953 1.89843 D69 0.02161 -0.00049 -0.00096 -0.01154 -0.01256 0.00905 D70 -2.36076 -0.00388 -0.03791 -0.11306 -0.15527 -2.51604 D71 -1.99279 0.00442 0.01910 0.08595 0.10743 -1.88536 D72 2.36405 0.00369 0.03594 0.10572 0.14440 2.50845 D73 -0.01832 0.00030 -0.00101 0.00420 0.00169 -0.01664 D74 2.32161 -0.00129 -0.00941 -0.06238 -0.07183 2.24978 D75 -1.74273 -0.00130 -0.00254 -0.04990 -0.05209 -1.79482 D76 0.29699 -0.00201 -0.00970 -0.06510 -0.07444 0.22255 D77 -0.28282 0.00144 0.00848 0.05690 0.06537 -0.21745 D78 -2.30219 0.00070 0.00895 0.05309 0.06233 -2.23987 D79 1.75720 0.00089 0.00118 0.04212 0.04319 1.80038 D80 -1.85251 -0.00007 0.00957 0.00596 0.01672 -1.83579 D81 0.16748 -0.00121 -0.00501 -0.02953 -0.03435 0.13312 D82 2.65481 0.00359 0.03415 0.08339 0.11494 2.76974 Item Value Threshold Converged? Maximum Force 0.013669 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.282095 0.001800 NO RMS Displacement 0.063101 0.001200 NO Predicted change in Energy=-9.408243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140800 -0.650932 -0.542146 2 6 0 1.210892 -1.322317 0.238356 3 6 0 0.707057 -0.718619 1.520516 4 6 0 0.684574 0.824575 1.493640 5 6 0 1.146220 1.401519 0.183680 6 6 0 2.110002 0.746920 -0.568203 7 1 0 2.778818 -1.213148 -1.215574 8 1 0 1.081215 -2.394947 0.132610 9 1 0 -0.301328 -1.115542 1.766639 10 1 0 -0.329454 1.204057 1.744774 11 1 0 0.954553 2.458304 0.037359 12 1 0 2.733316 1.312050 -1.252527 13 6 0 -0.500311 -0.723289 -1.007819 14 8 0 -1.592752 -1.178489 -0.244743 15 6 0 -2.205780 -0.000025 0.368161 16 6 0 -0.520261 0.675791 -1.056467 17 1 0 -3.278028 -0.022902 0.154811 18 1 0 -1.900019 0.036209 1.419570 19 8 0 -1.618466 1.150828 -0.316287 20 1 0 1.360283 1.209486 2.290481 21 1 0 1.377107 -1.059096 2.343260 22 1 0 -0.220020 -1.429293 -1.769022 23 1 0 -0.246920 1.334307 -1.859058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387325 0.000000 3 C 2.512922 1.504074 0.000000 4 C 2.905536 2.542025 1.543592 0.000000 5 C 2.393442 2.725152 2.544598 1.503987 0.000000 6 C 1.398434 2.395971 2.911839 2.507802 1.386616 7 H 1.084739 2.141079 3.467412 3.984722 3.385228 8 H 2.149326 1.085603 2.208247 3.517818 3.797365 9 H 3.392690 2.159911 1.111290 2.193305 3.307076 10 H 3.843584 3.320320 2.195752 1.111453 2.157225 11 H 3.377922 3.794628 3.514804 2.205156 1.083947 12 H 2.170027 3.388274 3.989877 3.460695 2.142328 13 C 2.682826 2.200000 2.801828 3.171298 2.940330 14 O 3.782350 2.848594 2.935429 3.495777 3.787077 15 C 4.488328 3.665917 3.213863 3.209489 3.637893 16 C 3.017609 2.943789 3.176717 2.824325 2.200410 17 H 5.499442 4.673955 4.269669 4.267657 4.647986 18 H 4.544085 3.594248 2.716026 2.703170 3.559644 19 O 4.174857 3.798597 3.503817 2.947248 2.820692 20 H 3.477663 3.262447 2.176496 1.113415 2.126337 21 H 3.012539 2.127801 1.114361 2.179375 3.282030 22 H 2.772100 2.467492 3.490787 4.067330 3.700426 23 H 3.372927 3.685378 4.067690 3.516829 2.473486 6 7 8 9 10 6 C 0.000000 7 H 2.169855 0.000000 8 H 3.379478 2.469029 0.000000 9 H 3.838589 4.288406 2.493663 0.000000 10 H 3.392607 4.926245 4.188303 2.319872 0.000000 11 H 2.151884 4.286880 4.855837 4.164135 2.477312 12 H 1.084524 2.525879 4.288341 4.921142 4.286728 13 C 3.027955 3.322019 2.568315 2.809106 3.364613 14 O 4.185954 4.478206 2.961800 2.391108 3.351212 15 C 4.478915 5.368994 4.073753 2.612863 2.620206 16 C 2.676144 3.804908 3.661702 3.350632 2.856995 17 H 5.490559 6.322975 4.962870 3.557048 3.567562 18 H 4.531735 5.513292 4.056419 2.000699 1.984011 19 O 3.758734 5.072790 4.479096 3.348113 2.431534 20 H 2.991341 4.491527 4.210252 2.905360 1.775679 21 H 3.503633 3.828031 2.599812 1.775619 2.896963 22 H 3.406886 3.057131 2.498380 3.550486 4.392410 23 H 2.750711 4.007329 4.431480 4.376117 3.607129 11 12 13 14 15 11 H 0.000000 12 H 2.478246 0.000000 13 C 3.651240 3.828685 0.000000 14 O 4.449113 5.092472 1.408161 0.000000 15 C 4.017526 5.361235 2.307607 1.462953 0.000000 16 C 2.559078 3.320998 1.400067 2.290739 2.308087 17 H 4.907638 6.316561 3.091595 2.082110 1.093507 18 H 3.990693 5.498697 2.903142 2.083229 1.095566 19 O 2.907746 4.454273 2.289279 2.330557 1.462145 20 H 2.607820 3.801138 4.251613 4.566202 4.227888 21 H 4.227036 4.515676 3.855801 3.941076 4.226077 22 H 4.444777 4.062502 1.075377 2.066572 3.248630 23 H 2.510637 3.041411 2.241097 3.275884 3.252395 16 17 18 19 20 16 C 0.000000 17 H 3.092029 0.000000 18 H 2.905780 1.871368 0.000000 19 O 1.406976 2.086557 2.082029 0.000000 20 H 3.875995 5.252979 3.572762 3.958740 0.000000 21 H 4.262392 5.247217 3.576654 4.574977 2.269258 22 H 2.242601 3.876917 3.890657 3.274617 5.093140 23 H 1.073550 3.883979 3.894508 2.072425 4.451668 21 22 23 21 H 0.000000 22 H 4.427045 0.000000 23 H 5.101502 2.765197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010151 0.674308 -0.717938 2 6 0 -1.113718 1.362957 0.086325 3 6 0 -0.690529 0.803299 1.416713 4 6 0 -0.691318 -0.739919 1.450651 5 6 0 -1.089767 -1.361554 0.140389 6 6 0 -2.000358 -0.723778 -0.688327 7 1 0 -2.601280 1.218355 -1.446800 8 1 0 -0.961293 2.428688 -0.053372 9 1 0 0.309102 1.195590 1.702737 10 1 0 0.301242 -1.123236 1.771927 11 1 0 -0.907323 -2.425837 0.045754 12 1 0 -2.594257 -1.306727 -1.383774 13 6 0 0.653304 0.691647 -1.039277 14 8 0 1.709498 1.161360 -0.235075 15 6 0 2.269123 -0.000435 0.455782 16 6 0 0.653484 -0.708405 -1.032759 17 1 0 3.351668 -0.000846 0.301336 18 1 0 1.905745 0.009012 1.489286 19 8 0 1.701794 -1.169100 -0.215208 20 1 0 -1.415694 -1.083743 2.223152 21 1 0 -1.399060 1.185173 2.187398 22 1 0 0.426425 1.370940 -1.841475 23 1 0 0.413964 -1.394168 -1.823246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8694653 1.1049186 1.0374129 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4964800149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998831 0.044781 -0.015127 -0.010153 Ang= 5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.366221641849E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9999 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 -0.001659105 -0.017924112 0.004789444 2 6 0.005753925 0.002872457 -0.002242032 3 6 0.000631173 0.000060099 0.001285568 4 6 -0.000506096 -0.000103825 0.001146141 5 6 0.006419648 -0.002849119 -0.001652176 6 6 -0.001618091 0.017442376 0.003798524 7 1 0.000832542 0.001550093 -0.002343689 8 1 -0.000887330 -0.001477499 0.001427444 9 1 0.001676825 -0.000425994 -0.000278893 10 1 0.001609339 -0.000139762 -0.000165901 11 1 -0.000561310 0.002325923 0.001071578 12 1 0.000381037 -0.001524599 -0.002831117 13 6 -0.007572543 0.009300747 -0.007820919 14 8 -0.001445236 0.002654058 0.004503827 15 6 0.004750065 -0.001010998 -0.009150627 16 6 -0.006636602 -0.011468102 -0.004412404 17 1 -0.000190645 0.000333537 -0.000387609 18 1 -0.001791238 0.000171107 0.002270008 19 8 -0.002553752 -0.001244593 0.003874410 20 1 -0.000991625 0.000293086 -0.001011925 21 1 -0.001273590 0.000076143 -0.001366805 22 1 0.003040238 -0.001811035 0.004980337 23 1 0.002592370 0.002900011 0.004516815 ------------------------------------------------------------------- Cartesian Forces: Max 0.017924112 RMS 0.004590461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011979221 RMS 0.001787821 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.01D-02 DEPred=-9.41D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 1.4270D+00 2.0349D+00 Trust test= 1.08D+00 RLast= 6.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00545 0.01198 0.01404 0.01663 Eigenvalues --- 0.01682 0.01810 0.02293 0.02483 0.02907 Eigenvalues --- 0.03047 0.03379 0.03491 0.03912 0.04517 Eigenvalues --- 0.04827 0.05236 0.06935 0.06980 0.07444 Eigenvalues --- 0.07679 0.07955 0.08368 0.08436 0.08592 Eigenvalues --- 0.09889 0.10401 0.10576 0.11387 0.11419 Eigenvalues --- 0.11528 0.12527 0.12697 0.14907 0.15129 Eigenvalues --- 0.15838 0.19778 0.19937 0.23166 0.24929 Eigenvalues --- 0.25739 0.27625 0.28610 0.32854 0.33457 Eigenvalues --- 0.33941 0.34163 0.34256 0.34273 0.34294 Eigenvalues --- 0.34295 0.34336 0.34516 0.34885 0.35176 Eigenvalues --- 0.35989 0.38280 0.41020 0.42968 0.47465 Eigenvalues --- 0.569461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.89512327D-03 EMin= 3.38966806D-03 Quartic linear search produced a step of 0.37961. Iteration 1 RMS(Cart)= 0.05391055 RMS(Int)= 0.00251457 Iteration 2 RMS(Cart)= 0.00249589 RMS(Int)= 0.00136319 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00136319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136319 Iteration 1 RMS(Cart)= 0.00006627 RMS(Int)= 0.00001807 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00001969 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00002062 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62166 -0.00394 -0.02384 -0.00689 -0.02981 2.59185 R2 2.64266 0.01198 0.00692 0.03607 0.04416 2.68682 R3 2.04986 0.00114 0.00296 0.00497 0.00794 2.05780 R4 2.84229 -0.00049 -0.00416 0.00448 0.00026 2.84255 R5 2.05149 0.00143 -0.00280 0.00649 0.00369 2.05518 R6 4.15740 0.00502 0.00000 0.00000 0.00000 4.15740 R7 2.91697 0.00056 -0.00189 0.00037 -0.00182 2.91515 R8 2.10003 -0.00143 -0.00157 -0.00347 -0.00504 2.09500 R9 2.10584 -0.00180 -0.00020 -0.00468 -0.00489 2.10095 R10 2.84212 0.00008 -0.00541 0.00650 0.00092 2.84304 R11 2.10034 -0.00155 -0.00134 -0.00399 -0.00532 2.09502 R12 2.10405 -0.00122 -0.00033 -0.00272 -0.00305 2.10100 R13 2.62032 -0.00335 -0.02479 -0.00411 -0.02871 2.59161 R14 2.04836 0.00222 0.00101 0.00915 0.01016 2.05852 R15 4.15817 0.00513 0.00000 0.00000 0.00000 4.15817 R16 2.04945 0.00121 0.00261 0.00511 0.00772 2.05717 R17 2.66104 0.00111 0.01313 0.00282 0.01619 2.67723 R18 2.64574 -0.00340 -0.01813 -0.02752 -0.04559 2.60016 R19 2.03217 -0.00154 0.00116 -0.00583 -0.00467 2.02749 R20 2.76458 -0.00528 -0.00292 -0.01055 -0.01425 2.75033 R21 2.06643 0.00026 -0.00542 0.00098 -0.00444 2.06199 R22 2.07032 0.00168 -0.00421 0.00606 0.00185 2.07217 R23 2.76305 -0.00513 -0.00164 -0.01044 -0.01278 2.75027 R24 2.65880 0.00167 0.00688 0.00353 0.01079 2.66959 R25 2.02872 -0.00094 -0.00275 -0.00374 -0.00649 2.02223 A1 2.07084 -0.00104 0.00215 -0.00651 -0.00457 2.06627 A2 2.08598 0.00292 0.01097 0.02200 0.03125 2.11722 A3 2.11702 -0.00196 -0.01653 -0.01574 -0.03344 2.08359 A4 2.10584 0.00046 0.01533 0.00149 0.01512 2.12096 A5 2.09835 0.00007 0.00642 0.00880 0.01448 2.11284 A6 1.64177 -0.00020 -0.02175 -0.00454 -0.02550 1.61627 A7 2.02595 -0.00063 -0.00384 -0.01453 -0.01950 2.00645 A8 1.68406 0.00027 -0.01829 0.01253 -0.00488 1.67919 A9 1.69204 0.00023 -0.00354 0.00484 0.00099 1.69303 A10 1.97285 0.00069 -0.00010 -0.00009 -0.00023 1.97262 A11 1.92773 -0.00066 -0.00185 -0.00254 -0.00445 1.92327 A12 1.88108 -0.00039 0.00162 -0.00233 -0.00066 1.88042 A13 1.92594 -0.00005 0.00418 0.00747 0.01165 1.93759 A14 1.90400 0.00051 -0.00004 0.00292 0.00292 1.90691 A15 1.84727 -0.00015 -0.00414 -0.00601 -0.01018 1.83709 A16 1.97600 0.00037 0.00038 -0.00143 -0.00122 1.97478 A17 1.92911 -0.00026 0.00259 0.00350 0.00599 1.93510 A18 1.90108 0.00069 0.00193 0.00436 0.00646 1.90754 A19 1.92396 -0.00020 0.00185 0.00162 0.00354 1.92750 A20 1.88016 -0.00044 -0.00363 -0.00302 -0.00664 1.87351 A21 1.84829 -0.00018 -0.00352 -0.00545 -0.00900 1.83928 A22 2.09965 0.00042 0.01782 0.00151 0.01798 2.11763 A23 2.02339 -0.00042 -0.00369 -0.01151 -0.01704 2.00635 A24 1.70308 0.00007 -0.01212 0.00945 -0.00210 1.70099 A25 2.10593 -0.00005 0.00589 0.00616 0.01091 2.11685 A26 1.63594 -0.00022 -0.01330 -0.00162 -0.01466 1.62127 A27 1.68258 0.00030 -0.02221 0.00365 -0.01861 1.66397 A28 2.06814 -0.00127 0.00270 -0.00663 -0.00484 2.06329 A29 2.11761 -0.00175 -0.01510 -0.01578 -0.03170 2.08591 A30 2.08936 0.00293 0.00950 0.02077 0.02900 2.11836 A31 1.78079 0.00197 -0.02808 0.01943 -0.00812 1.77267 A32 1.87849 0.00039 0.01846 0.00546 0.02403 1.90251 A33 1.59026 -0.00377 -0.05366 -0.06598 -0.11765 1.47261 A34 1.90795 -0.00104 0.00293 0.00289 0.00453 1.91249 A35 1.95364 -0.00099 0.00431 -0.00733 -0.01158 1.94206 A36 2.25903 0.00309 0.03415 0.03185 0.06362 2.32264 A37 1.86681 0.00074 -0.00055 0.00099 -0.00130 1.86552 A38 1.88841 0.00017 0.00004 0.00182 0.00217 1.89058 A39 1.88784 0.00029 -0.00587 0.00367 -0.00139 1.88645 A40 1.84378 0.00108 0.00233 0.01206 0.01183 1.85561 A41 2.05059 -0.00099 0.00912 -0.01198 -0.00290 2.04769 A42 1.89548 -0.00037 -0.00017 -0.00391 -0.00390 1.89157 A43 1.88715 0.00004 -0.00596 0.00098 -0.00409 1.88307 A44 1.87466 0.00050 -0.01518 0.00168 -0.01369 1.86097 A45 1.75513 0.00216 -0.00650 0.02603 0.01991 1.77504 A46 1.59701 -0.00380 -0.03182 -0.06330 -0.09114 1.50587 A47 1.90735 -0.00055 0.00185 0.00862 0.00927 1.91662 A48 2.25921 0.00290 0.02964 0.02898 0.05349 2.31271 A49 1.96593 -0.00150 0.00392 -0.01410 -0.01380 1.95214 A50 1.86925 0.00015 0.00181 -0.00337 -0.00291 1.86634 D1 -0.56605 -0.00031 0.02871 -0.01169 0.01705 -0.54900 D2 2.93305 0.00014 -0.01822 0.00502 -0.01418 2.91887 D3 1.17949 -0.00002 -0.00234 0.00052 -0.00212 1.17737 D4 2.72009 0.00044 0.07283 -0.00846 0.06559 2.78568 D5 -0.06399 0.00088 0.02590 0.00825 0.03435 -0.02964 D6 -1.81755 0.00072 0.04178 0.00375 0.04641 -1.77114 D7 -0.00490 0.00008 0.00556 -0.00170 0.00385 -0.00105 D8 -3.00980 0.00058 0.04534 0.01040 0.05347 -2.95633 D9 2.98947 -0.00026 -0.03889 -0.00173 -0.03820 2.95127 D10 -0.01544 0.00025 0.00089 0.01038 0.01143 -0.00401 D11 0.52917 0.00082 -0.02958 0.01644 -0.01302 0.51615 D12 2.69657 0.00077 -0.02558 0.02425 -0.00129 2.69527 D13 -1.57631 0.00002 -0.03058 0.01443 -0.01608 -1.59239 D14 -2.95576 0.00052 0.01803 0.00483 0.02263 -2.93314 D15 -0.78837 0.00047 0.02204 0.01264 0.03436 -0.75401 D16 1.22194 -0.00028 0.01704 0.00282 0.01957 1.24150 D17 -1.19259 0.00079 0.00320 0.01377 0.01727 -1.17532 D18 0.97481 0.00073 0.00721 0.02158 0.02900 1.00381 D19 2.98511 -0.00001 0.00221 0.01176 0.01421 2.99932 D20 -3.00534 -0.00127 -0.00421 -0.02508 -0.02763 -3.03297 D21 -0.99819 -0.00139 -0.00562 -0.01101 -0.01700 -1.01519 D22 1.31057 0.00043 0.01420 -0.00390 0.00920 1.31977 D23 -0.88470 -0.00079 0.00313 -0.02245 -0.01720 -0.90190 D24 1.12244 -0.00092 0.00172 -0.00838 -0.00657 1.11587 D25 -2.85198 0.00091 0.02154 -0.00127 0.01963 -2.83235 D26 1.16360 -0.00134 -0.00560 -0.03397 -0.03794 1.12566 D27 -3.11244 -0.00146 -0.00701 -0.01990 -0.02731 -3.13975 D28 -0.80367 0.00036 0.01281 -0.01279 -0.00111 -0.80479 D29 0.01875 -0.00009 -0.00148 -0.00475 -0.00629 0.01246 D30 2.18695 -0.00028 0.00320 -0.00097 0.00214 2.18909 D31 -2.07249 -0.00025 0.00153 -0.00303 -0.00157 -2.07405 D32 -2.14962 0.00030 -0.00217 -0.00707 -0.00925 -2.15887 D33 0.01858 0.00011 0.00251 -0.00329 -0.00082 0.01776 D34 2.04233 0.00015 0.00084 -0.00535 -0.00452 2.03780 D35 2.11114 0.00021 0.00048 -0.00573 -0.00526 2.10588 D36 -2.00385 0.00002 0.00516 -0.00195 0.00317 -2.00068 D37 0.01990 0.00006 0.00348 -0.00401 -0.00053 0.01937 D38 -0.56175 -0.00059 0.03372 -0.00916 0.02456 -0.53718 D39 2.92528 -0.00042 -0.01757 0.00147 -0.01595 2.90932 D40 1.16349 -0.00071 0.01549 -0.00495 0.00986 1.17335 D41 -2.73275 -0.00037 0.02864 -0.01395 0.01482 -2.71792 D42 0.75428 -0.00020 -0.02264 -0.00333 -0.02569 0.72858 D43 -1.00751 -0.00049 0.01042 -0.00975 0.00012 -1.00739 D44 1.54142 0.00020 0.03388 -0.00665 0.02734 1.56876 D45 -1.25474 0.00037 -0.01740 0.00397 -0.01318 -1.26792 D46 -3.01653 0.00009 0.01566 -0.00245 0.01264 -3.00389 D47 0.58257 0.00010 -0.03709 0.01145 -0.02572 0.55685 D48 -2.69344 -0.00077 -0.07667 -0.00336 -0.08125 -2.77469 D49 -2.92087 -0.00014 0.01414 -0.00323 0.01198 -2.90889 D50 0.08631 -0.00101 -0.02543 -0.01804 -0.04355 0.04276 D51 -1.18063 0.00007 -0.01891 0.00109 -0.01729 -1.19792 D52 1.82655 -0.00080 -0.05849 -0.01372 -0.07282 1.75373 D53 -1.07653 0.00065 -0.01055 0.00110 -0.00855 -1.08508 D54 0.91729 0.00113 -0.01707 0.02233 0.00531 0.92260 D55 2.89588 -0.00099 -0.02181 -0.00282 -0.02628 2.86961 D56 1.03965 0.00104 0.00261 0.00381 0.00668 1.04633 D57 3.03347 0.00152 -0.00392 0.02504 0.02054 3.05401 D58 -1.27112 -0.00059 -0.00866 -0.00012 -0.01105 -1.28217 D59 -3.12404 0.00100 0.00168 0.01032 0.01300 -3.11104 D60 -1.13022 0.00148 -0.00484 0.03156 0.02687 -1.10336 D61 0.84838 -0.00064 -0.00958 0.00640 -0.00472 0.84365 D62 1.83816 0.00215 0.02922 0.07019 0.09870 1.93686 D63 -0.14726 0.00117 0.02054 0.05364 0.07370 -0.07356 D64 -2.76674 -0.00144 -0.04274 0.00348 -0.03650 -2.80323 D65 -0.02266 0.00017 0.00317 0.00345 0.00643 -0.01624 D66 -1.91204 -0.00230 0.01720 -0.03110 -0.01404 -1.92608 D67 1.84606 -0.00306 -0.03697 -0.06794 -0.10863 1.73743 D68 1.89843 0.00215 -0.01880 0.02997 0.01112 1.90955 D69 0.00905 -0.00031 -0.00477 -0.00458 -0.00934 -0.00029 D70 -2.51604 -0.00108 -0.05894 -0.04142 -0.10394 -2.61997 D71 -1.88536 0.00336 0.04078 0.07338 0.11721 -1.76814 D72 2.50845 0.00089 0.05482 0.03882 0.09675 2.60520 D73 -0.01664 0.00012 0.00064 0.00199 0.00216 -0.01448 D74 2.24978 -0.00113 -0.02727 -0.07673 -0.10407 2.14571 D75 -1.79482 -0.00206 -0.01977 -0.08800 -0.10717 -1.90199 D76 0.22255 -0.00134 -0.02826 -0.07915 -0.10662 0.11593 D77 -0.21745 0.00124 0.02481 0.07706 0.10130 -0.11616 D78 -2.23987 0.00066 0.02366 0.07066 0.09459 -2.14527 D79 1.80038 0.00213 0.01639 0.08774 0.10366 1.90404 D80 -1.83579 -0.00208 0.00635 -0.06344 -0.05640 -1.89219 D81 0.13312 -0.00073 -0.01304 -0.04663 -0.05908 0.07404 D82 2.76974 0.00153 0.04363 -0.00146 0.03878 2.80853 Item Value Threshold Converged? Maximum Force 0.011783 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.315947 0.001800 NO RMS Displacement 0.054258 0.001200 NO Predicted change in Energy=-3.449565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125865 -0.669558 -0.558351 2 6 0 1.229467 -1.325925 0.245891 3 6 0 0.739077 -0.722067 1.533339 4 6 0 0.712025 0.820059 1.504618 5 6 0 1.165168 1.395102 0.190304 6 6 0 2.093436 0.751575 -0.587506 7 1 0 2.724932 -1.205456 -1.293009 8 1 0 1.072483 -2.398051 0.152740 9 1 0 -0.257435 -1.132414 1.793395 10 1 0 -0.294710 1.202435 1.767956 11 1 0 0.947361 2.453451 0.052168 12 1 0 2.670114 1.285826 -1.340559 13 6 0 -0.484978 -0.696230 -0.980553 14 8 0 -1.575034 -1.170168 -0.209658 15 6 0 -2.259146 0.000362 0.319559 16 6 0 -0.519057 0.678369 -1.030958 17 1 0 -3.301005 -0.036380 -0.002628 18 1 0 -2.067211 0.048164 1.398116 19 8 0 -1.628182 1.157054 -0.298572 20 1 0 1.392150 1.214107 2.290912 21 1 0 1.416711 -1.061845 2.346608 22 1 0 -0.136453 -1.446155 -1.664120 23 1 0 -0.194080 1.383194 -1.767683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371550 0.000000 3 C 2.510200 1.504211 0.000000 4 C 2.910969 2.541139 1.542630 0.000000 5 C 2.397133 2.722354 2.543167 1.504472 0.000000 6 C 1.421802 2.399374 2.916143 2.507981 1.371422 7 H 1.088940 2.149218 3.487912 3.997652 3.375794 8 H 2.145449 1.087555 2.196847 3.509093 3.794471 9 H 3.380098 2.154784 1.108625 2.198953 3.313915 10 H 3.843858 3.321506 2.197150 1.108636 2.158089 11 H 3.393346 3.794838 3.510152 2.198401 1.089323 12 H 2.175220 3.378391 4.002478 3.485124 2.149499 13 C 2.644895 2.200001 2.796182 3.147701 2.909907 14 O 3.750847 2.845525 2.931543 3.482870 3.774823 15 C 4.521929 3.732946 3.314288 3.302139 3.699721 16 C 3.005974 2.950402 3.181154 2.822195 2.200410 17 H 5.491872 4.716976 4.376257 4.371463 4.693939 18 H 4.682389 3.752843 2.913210 2.886402 3.704230 19 O 4.182926 3.824629 3.534248 2.973488 2.845781 20 H 3.493542 3.265018 2.179264 1.111802 2.120574 21 H 3.015887 2.125515 1.111775 2.178782 3.278644 22 H 2.635130 2.351241 3.393317 3.987046 3.633985 23 H 3.325421 3.663372 4.024879 3.441817 2.383572 6 7 8 9 10 6 C 0.000000 7 H 2.174050 0.000000 8 H 3.392706 2.498612 0.000000 9 H 3.839882 4.292522 2.462168 0.000000 10 H 3.384482 4.928051 4.176318 2.335284 0.000000 11 H 2.149198 4.284491 4.854157 4.164352 2.460023 12 H 1.088610 2.492338 4.284077 4.923423 4.296511 13 C 2.983093 3.265037 2.570259 2.817236 3.345957 14 O 4.158550 4.434479 2.940812 2.397856 3.343566 15 C 4.509108 5.375445 4.108523 2.731706 2.720632 16 C 2.650873 3.760443 3.660396 3.365167 2.856378 17 H 5.482968 6.272459 4.972828 3.700041 3.702356 18 H 4.663524 5.637229 4.170444 2.196656 2.147296 19 O 3.754775 5.051729 4.487320 3.390713 2.459826 20 H 2.998505 4.524941 4.209710 2.911154 1.766102 21 H 3.515036 3.870256 2.591717 1.764594 2.896681 22 H 3.310818 2.895373 2.380884 3.473828 4.338112 23 H 2.650375 3.930275 4.426061 4.360456 3.541687 11 12 13 14 15 11 H 0.000000 12 H 2.504180 0.000000 13 C 3.610900 3.743362 0.000000 14 O 4.422855 5.033103 1.416728 0.000000 15 C 4.046088 5.357799 2.307207 1.455411 0.000000 16 C 2.544496 3.261237 1.375945 2.281822 2.304669 17 H 4.924517 6.260395 3.053153 2.075406 1.091157 18 H 4.084681 5.610204 2.952227 2.076417 1.096544 19 O 2.904666 4.424666 2.281814 2.329527 1.455382 20 H 2.597266 3.850444 4.227941 4.554317 4.323352 21 H 4.223985 4.547283 3.849688 3.936594 4.330027 22 H 4.396273 3.930041 1.072903 2.064254 3.245492 23 H 2.400041 2.897503 2.242364 3.294561 3.245505 16 17 18 19 20 16 C 0.000000 17 H 3.050829 0.000000 18 H 2.948616 1.868550 0.000000 19 O 1.412688 2.076103 2.073917 0.000000 20 H 3.869697 5.371197 3.758149 3.978830 0.000000 21 H 4.264211 5.369109 3.777495 4.603462 2.276766 22 H 2.249640 3.842188 3.916389 3.296464 5.005587 23 H 1.070118 3.844943 3.913209 2.065448 4.360839 21 22 23 21 H 0.000000 22 H 4.318096 0.000000 23 H 5.049778 2.831830 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 -1.999153 0.643519 -0.762075 2 6 0 -1.144339 1.358283 0.037647 3 6 0 -0.727945 0.853846 1.392199 4 6 0 -0.707611 -0.686005 1.482480 5 6 0 -1.091651 -1.359127 0.192963 6 6 0 -1.972780 -0.775733 -0.681143 7 1 0 -2.554496 1.122501 -1.567035 8 1 0 -0.976792 2.419989 -0.128133 9 1 0 0.255123 1.281665 1.674330 10 1 0 0.281250 -1.048359 1.828785 11 1 0 -0.872310 -2.425187 0.147906 12 1 0 -2.510485 -1.365208 -1.421726 13 6 0 0.630897 0.634819 -1.041770 14 8 0 1.679919 1.164914 -0.250777 15 6 0 2.327965 0.037372 0.402606 16 6 0 0.660322 -0.739658 -0.985447 17 1 0 3.385989 0.048194 0.135975 18 1 0 2.077388 0.072235 1.469566 19 8 0 1.725389 -1.162370 -0.159231 20 1 0 -1.431600 -1.018105 2.258144 21 1 0 -1.446992 1.255489 2.138991 22 1 0 0.324086 1.330808 -1.798465 23 1 0 0.372142 -1.498260 -1.683034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8760866 1.1002905 1.0312712 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4535654005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.018876 0.001115 -0.005029 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.693702570464E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 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 0.003325974 -0.004699226 -0.000702132 2 6 0.011949799 -0.004085359 0.007520800 3 6 0.000260052 0.001012725 0.000844742 4 6 -0.000232627 -0.000868772 0.000614179 5 6 0.010531132 0.006581100 0.006682618 6 6 0.002915936 0.004915348 -0.000777784 7 1 -0.000441903 0.001160430 0.000845616 8 1 0.000169101 -0.001579424 0.000777467 9 1 -0.000211730 0.000567064 -0.000527409 10 1 0.000095008 -0.000509112 -0.000737711 11 1 0.000914737 0.000931345 0.001072795 12 1 -0.000514470 -0.001212559 0.000687301 13 6 -0.018702259 -0.002925759 -0.009435766 14 8 0.001864986 0.001091387 -0.000535779 15 6 0.004498923 -0.000249004 -0.001459393 16 6 -0.014897752 -0.001882175 -0.008529553 17 1 -0.002442476 -0.000011321 -0.000293421 18 1 -0.001935563 -0.000086947 0.001598466 19 8 0.000986743 0.000157325 0.000227425 20 1 -0.000118958 -0.000102485 -0.000041196 21 1 0.000021096 0.000013386 -0.000425648 22 1 0.000717590 -0.000592623 0.001423286 23 1 0.001246661 0.002374656 0.001171097 ------------------------------------------------------------------- Cartesian Forces: Max 0.018702259 RMS 0.004331880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017135367 RMS 0.002132965 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.27D-03 DEPred=-3.45D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 2.4000D+00 1.4082D+00 Trust test= 9.49D-01 RLast= 4.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00537 0.01250 0.01340 0.01661 Eigenvalues --- 0.01706 0.01804 0.02262 0.02270 0.02839 Eigenvalues --- 0.02881 0.03346 0.03352 0.04103 0.04452 Eigenvalues --- 0.04811 0.05210 0.06806 0.07072 0.07287 Eigenvalues --- 0.07709 0.07914 0.08020 0.08393 0.08471 Eigenvalues --- 0.09960 0.10446 0.10624 0.11485 0.11652 Eigenvalues --- 0.11732 0.12725 0.13067 0.14846 0.14887 Eigenvalues --- 0.15734 0.19809 0.19989 0.24122 0.25160 Eigenvalues --- 0.25743 0.27808 0.28665 0.33231 0.33400 Eigenvalues --- 0.34045 0.34087 0.34256 0.34273 0.34295 Eigenvalues --- 0.34318 0.34347 0.34400 0.35174 0.35256 Eigenvalues --- 0.36225 0.38372 0.41046 0.43089 0.45959 Eigenvalues --- 0.562861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11173272D-03 EMin= 3.37699231D-03 Quartic linear search produced a step of 0.12196. Iteration 1 RMS(Cart)= 0.01907610 RMS(Int)= 0.00036295 Iteration 2 RMS(Cart)= 0.00030529 RMS(Int)= 0.00021942 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021942 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59185 0.00256 -0.00364 0.00442 0.00090 2.59275 R2 2.68682 0.00523 0.00539 0.00782 0.01341 2.70022 R3 2.05780 -0.00138 0.00097 -0.00379 -0.00282 2.05498 R4 2.84255 0.00046 0.00003 -0.00041 -0.00038 2.84216 R5 2.05518 0.00147 0.00045 0.00451 0.00496 2.06014 R6 4.15740 0.01714 0.00000 0.00000 0.00000 4.15740 R7 2.91515 -0.00033 -0.00022 -0.00475 -0.00500 2.91015 R8 2.09500 -0.00014 -0.00061 -0.00142 -0.00204 2.09296 R9 2.10095 -0.00030 -0.00060 -0.00181 -0.00241 2.09854 R10 2.84304 0.00031 0.00011 -0.00119 -0.00110 2.84194 R11 2.09502 -0.00044 -0.00065 -0.00234 -0.00299 2.09203 R12 2.10100 -0.00014 -0.00037 -0.00120 -0.00157 2.09943 R13 2.59161 0.00245 -0.00350 0.00427 0.00085 2.59246 R14 2.05852 0.00059 0.00124 0.00243 0.00367 2.06219 R15 4.15817 0.01617 0.00000 0.00000 0.00000 4.15817 R16 2.05717 -0.00134 0.00094 -0.00368 -0.00274 2.05444 R17 2.67723 -0.00229 0.00197 -0.00360 -0.00158 2.67564 R18 2.60016 0.00486 -0.00556 0.02760 0.02201 2.62217 R19 2.02749 -0.00026 -0.00057 -0.00048 -0.00105 2.02644 R20 2.75033 0.00013 -0.00174 -0.00237 -0.00422 2.74611 R21 2.06199 0.00242 -0.00054 0.00706 0.00652 2.06851 R22 2.07217 0.00123 0.00023 0.00371 0.00394 2.07611 R23 2.75027 0.00041 -0.00156 -0.00111 -0.00279 2.74749 R24 2.66959 -0.00086 0.00132 -0.00054 0.00082 2.67042 R25 2.02223 0.00114 -0.00079 0.00354 0.00275 2.02498 A1 2.06627 -0.00023 -0.00056 -0.00228 -0.00285 2.06342 A2 2.11722 0.00067 0.00381 0.00769 0.01144 2.12866 A3 2.08359 -0.00038 -0.00408 -0.00495 -0.00905 2.07454 A4 2.12096 -0.00123 0.00184 -0.00369 -0.00192 2.11904 A5 2.11284 0.00068 0.00177 0.00312 0.00478 2.11761 A6 1.61627 0.00243 -0.00311 0.01979 0.01663 1.63290 A7 2.00645 0.00033 -0.00238 -0.00593 -0.00836 1.99808 A8 1.67919 -0.00118 -0.00060 -0.00645 -0.00697 1.67222 A9 1.69303 -0.00070 0.00012 0.00687 0.00692 1.69995 A10 1.97262 0.00135 -0.00003 0.00208 0.00209 1.97471 A11 1.92327 -0.00053 -0.00054 -0.00484 -0.00542 1.91786 A12 1.88042 -0.00040 -0.00008 0.00060 0.00049 1.88091 A13 1.93759 -0.00026 0.00142 -0.00625 -0.00488 1.93271 A14 1.90691 -0.00070 0.00036 0.00411 0.00448 1.91139 A15 1.83709 0.00047 -0.00124 0.00485 0.00362 1.84071 A16 1.97478 0.00121 -0.00015 0.00098 0.00085 1.97563 A17 1.93510 -0.00015 0.00073 -0.00553 -0.00487 1.93022 A18 1.90754 -0.00072 0.00079 0.00400 0.00481 1.91235 A19 1.92750 -0.00052 0.00043 -0.00666 -0.00625 1.92126 A20 1.87351 -0.00027 -0.00081 0.00388 0.00304 1.87655 A21 1.83928 0.00039 -0.00110 0.00406 0.00298 1.84226 A22 2.11763 -0.00105 0.00219 -0.00225 -0.00009 2.11755 A23 2.00635 0.00026 -0.00208 -0.00536 -0.00747 1.99888 A24 1.70099 -0.00144 -0.00026 -0.01226 -0.01245 1.68854 A25 2.11685 0.00057 0.00133 0.00115 0.00230 2.11915 A26 1.62127 0.00206 -0.00179 0.01674 0.01485 1.63613 A27 1.66397 -0.00002 -0.00227 0.01595 0.01365 1.67763 A28 2.06329 -0.00019 -0.00059 -0.00182 -0.00248 2.06082 A29 2.08591 -0.00050 -0.00387 -0.00592 -0.00981 2.07610 A30 2.11836 0.00074 0.00354 0.00764 0.01110 2.12946 A31 1.77267 0.00141 -0.00099 0.00389 0.00301 1.77568 A32 1.90251 -0.00207 0.00293 -0.01116 -0.00816 1.89436 A33 1.47261 0.00023 -0.01435 -0.01805 -0.03173 1.44087 A34 1.91249 -0.00023 0.00055 -0.00296 -0.00271 1.90978 A35 1.94206 -0.00020 -0.00141 0.00114 -0.00103 1.94103 A36 2.32264 0.00084 0.00776 0.01594 0.02291 2.34556 A37 1.86552 0.00033 -0.00016 0.00255 0.00193 1.86745 A38 1.89058 0.00000 0.00027 -0.00196 -0.00160 1.88898 A39 1.88645 0.00034 -0.00017 0.00674 0.00665 1.89310 A40 1.85561 0.00075 0.00144 0.00723 0.00808 1.86369 A41 2.04769 -0.00130 -0.00035 -0.01512 -0.01548 2.03222 A42 1.89157 -0.00006 -0.00048 -0.00313 -0.00351 1.88807 A43 1.88307 0.00048 -0.00050 0.00837 0.00794 1.89101 A44 1.86097 -0.00006 -0.00167 0.00483 0.00314 1.86411 A45 1.77504 0.00083 0.00243 0.00061 0.00317 1.77821 A46 1.50587 -0.00121 -0.01112 -0.02926 -0.03969 1.46618 A47 1.91662 -0.00062 0.00113 -0.00382 -0.00289 1.91373 A48 2.31271 0.00127 0.00652 0.01930 0.02505 2.33776 A49 1.95214 -0.00032 -0.00168 -0.00317 -0.00535 1.94679 A50 1.86634 -0.00014 -0.00035 0.00138 0.00057 1.86692 D1 -0.54900 0.00021 0.00208 -0.00786 -0.00578 -0.55478 D2 2.91887 0.00095 -0.00173 0.01721 0.01551 2.93437 D3 1.17737 0.00016 -0.00026 -0.00359 -0.00385 1.17351 D4 2.78568 -0.00011 0.00800 -0.01004 -0.00199 2.78369 D5 -0.02964 0.00063 0.00419 0.01503 0.01929 -0.01035 D6 -1.77114 -0.00015 0.00566 -0.00577 -0.00007 -1.77121 D7 -0.00105 0.00009 0.00047 0.00113 0.00161 0.00056 D8 -2.95633 -0.00031 0.00652 0.00093 0.00724 -2.94909 D9 2.95127 0.00052 -0.00466 0.00470 0.00025 2.95152 D10 -0.00401 0.00012 0.00139 0.00450 0.00587 0.00186 D11 0.51615 0.00021 -0.00159 0.00923 0.00766 0.52381 D12 2.69527 0.00045 -0.00016 -0.00120 -0.00137 2.69390 D13 -1.59239 0.00051 -0.00196 0.00236 0.00038 -1.59202 D14 -2.93314 -0.00041 0.00276 -0.01284 -0.01003 -2.94317 D15 -0.75401 -0.00017 0.00419 -0.02327 -0.01907 -0.77308 D16 1.24150 -0.00011 0.00239 -0.01971 -0.01732 1.22419 D17 -1.17532 -0.00171 0.00211 -0.00952 -0.00733 -1.18265 D18 1.00381 -0.00146 0.00354 -0.01995 -0.01637 0.98744 D19 2.99932 -0.00141 0.00173 -0.01638 -0.01461 2.98471 D20 -3.03297 0.00088 -0.00337 0.00689 0.00372 -3.02924 D21 -1.01519 0.00049 -0.00207 0.00104 -0.00108 -1.01627 D22 1.31977 0.00108 0.00112 0.00912 0.01055 1.33032 D23 -0.90190 -0.00013 -0.00210 0.00547 0.00350 -0.89840 D24 1.11587 -0.00052 -0.00080 -0.00038 -0.00131 1.11456 D25 -2.83235 0.00007 0.00239 0.00770 0.01032 -2.82203 D26 1.12566 -0.00014 -0.00463 -0.00058 -0.00516 1.12050 D27 -3.13975 -0.00053 -0.00333 -0.00643 -0.00997 3.13347 D28 -0.80479 0.00006 -0.00014 0.00165 0.00166 -0.80312 D29 0.01246 -0.00008 -0.00077 -0.00220 -0.00297 0.00949 D30 2.18909 0.00003 0.00026 -0.01462 -0.01439 2.17470 D31 -2.07405 -0.00001 -0.00019 -0.01050 -0.01072 -2.08478 D32 -2.15887 -0.00019 -0.00113 0.00750 0.00639 -2.15248 D33 0.01776 -0.00008 -0.00010 -0.00492 -0.00503 0.01273 D34 2.03780 -0.00013 -0.00055 -0.00079 -0.00136 2.03644 D35 2.10588 -0.00019 -0.00064 0.00275 0.00214 2.10802 D36 -2.00068 -0.00009 0.00039 -0.00968 -0.00928 -2.00995 D37 0.01937 -0.00013 -0.00007 -0.00555 -0.00562 0.01375 D38 -0.53718 -0.00006 0.00300 -0.00531 -0.00233 -0.53951 D39 2.90932 0.00057 -0.00195 0.01711 0.01513 2.92445 D40 1.17335 0.00125 0.00120 0.00637 0.00745 1.18080 D41 -2.71792 -0.00036 0.00181 0.00648 0.00831 -2.70961 D42 0.72858 0.00027 -0.00313 0.02890 0.02576 0.75434 D43 -1.00739 0.00095 0.00002 0.01816 0.01808 -0.98931 D44 1.56876 -0.00040 0.00333 0.00295 0.00632 1.57508 D45 -1.26792 0.00023 -0.00161 0.02537 0.02377 -1.24415 D46 -3.00389 0.00091 0.00154 0.01463 0.01610 -2.98780 D47 0.55685 -0.00032 -0.00314 0.00542 0.00228 0.55912 D48 -2.77469 -0.00006 -0.00991 0.00408 -0.00592 -2.78061 D49 -2.90889 -0.00107 0.00146 -0.01959 -0.01810 -2.92698 D50 0.04276 -0.00080 -0.00531 -0.02092 -0.02629 0.01647 D51 -1.19792 0.00026 -0.00211 0.00976 0.00767 -1.19025 D52 1.75373 0.00053 -0.00888 0.00842 -0.00053 1.75320 D53 -1.08508 0.00055 -0.00104 -0.00659 -0.00751 -1.09259 D54 0.92260 0.00020 0.00065 -0.00878 -0.00819 0.91441 D55 2.86961 -0.00036 -0.00320 -0.01778 -0.02127 2.84834 D56 1.04633 -0.00033 0.00081 -0.00751 -0.00670 1.03963 D57 3.05401 -0.00069 0.00250 -0.00970 -0.00738 3.04663 D58 -1.28217 -0.00124 -0.00135 -0.01869 -0.02046 -1.30262 D59 -3.11104 0.00053 0.00159 -0.00211 -0.00028 -3.11132 D60 -1.10336 0.00017 0.00328 -0.00430 -0.00096 -1.10432 D61 0.84365 -0.00038 -0.00058 -0.01329 -0.01404 0.82961 D62 1.93686 -0.00123 0.01204 0.00812 0.01995 1.95680 D63 -0.07356 0.00051 0.00899 0.02001 0.02877 -0.04479 D64 -2.80323 -0.00047 -0.00445 -0.00985 -0.01368 -2.81691 D65 -0.01624 -0.00002 0.00078 0.00367 0.00444 -0.01179 D66 -1.92608 -0.00067 -0.00171 0.00232 0.00055 -1.92553 D67 1.73743 -0.00122 -0.01325 -0.02447 -0.03839 1.69904 D68 1.90955 0.00047 0.00136 0.00110 0.00252 1.91207 D69 -0.00029 -0.00018 -0.00114 -0.00026 -0.00137 -0.00166 D70 -2.61997 -0.00072 -0.01268 -0.02704 -0.04030 -2.66028 D71 -1.76814 0.00130 0.01430 0.03311 0.04806 -1.72008 D72 2.60520 0.00065 0.01180 0.03175 0.04417 2.64937 D73 -0.01448 0.00010 0.00026 0.00496 0.00524 -0.00925 D74 2.14571 -0.00026 -0.01269 -0.03149 -0.04424 2.10147 D75 -1.90199 -0.00166 -0.01307 -0.04716 -0.06018 -1.96217 D76 0.11593 -0.00056 -0.01300 -0.03061 -0.04353 0.07240 D77 -0.11616 0.00049 0.01235 0.03055 0.04280 -0.07336 D78 -2.14527 0.00014 0.01154 0.03064 0.04224 -2.10303 D79 1.90404 0.00149 0.01264 0.04597 0.05856 1.96260 D80 -1.89219 -0.00034 -0.00688 -0.02397 -0.03061 -1.92280 D81 0.07404 -0.00025 -0.00721 -0.01967 -0.02665 0.04739 D82 2.80853 0.00072 0.00473 0.00859 0.01272 2.82125 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.131551 0.001800 NO RMS Displacement 0.019077 0.001200 NO Predicted change in Energy=-6.310376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136145 -0.673869 -0.564494 2 6 0 1.233070 -1.325523 0.236917 3 6 0 0.745613 -0.718081 1.523556 4 6 0 0.719439 0.821402 1.494322 5 6 0 1.174230 1.396724 0.181364 6 6 0 2.105656 0.754388 -0.594442 7 1 0 2.739077 -1.201564 -1.299716 8 1 0 1.079202 -2.401950 0.158725 9 1 0 -0.254018 -1.122549 1.776150 10 1 0 -0.290768 1.198506 1.744998 11 1 0 0.966272 2.460709 0.056667 12 1 0 2.684102 1.277356 -1.351955 13 6 0 -0.496331 -0.703511 -0.972329 14 8 0 -1.578833 -1.173979 -0.190286 15 6 0 -2.275373 -0.004392 0.318261 16 6 0 -0.527658 0.683008 -1.016965 17 1 0 -3.308932 -0.038428 -0.040580 18 1 0 -2.136824 0.036952 1.407334 19 8 0 -1.629123 1.157707 -0.269733 20 1 0 1.390824 1.220064 2.284619 21 1 0 1.418538 -1.062273 2.337137 22 1 0 -0.133243 -1.467268 -1.631700 23 1 0 -0.189567 1.412019 -1.725843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372026 0.000000 3 C 2.509081 1.504008 0.000000 4 C 2.912321 2.540506 1.539983 0.000000 5 C 2.401862 2.723450 2.541180 1.503892 0.000000 6 C 1.428897 2.403871 2.916127 2.507793 1.371869 7 H 1.087447 2.155148 3.489773 3.997246 3.375418 8 H 2.150916 1.090177 2.193048 3.507599 3.799931 9 H 3.375323 2.149852 1.107547 2.192258 3.306051 10 H 3.837896 3.311663 2.190075 1.107052 2.151851 11 H 3.402943 3.799898 3.507871 2.194335 1.091265 12 H 2.174312 3.377127 4.001009 3.488422 2.155233 13 C 2.664045 2.200000 2.787845 3.144491 2.921090 14 O 3.767121 2.848204 2.923721 3.478722 3.784970 15 C 4.548511 3.749824 3.329932 3.321740 3.725806 16 C 3.023523 2.950692 3.168362 2.807306 2.200410 17 H 5.507008 4.728996 4.398612 4.395795 4.712501 18 H 4.759374 3.818691 2.981950 2.963304 3.783526 19 O 4.197475 3.822992 3.517646 2.956473 2.849457 20 H 3.501418 3.270776 2.179890 1.110971 2.121745 21 H 3.014180 2.124764 1.110500 2.178832 3.279285 22 H 2.630310 2.319188 3.359957 3.967001 3.633062 23 H 3.332956 3.656564 3.996309 3.397733 2.344699 6 7 8 9 10 6 C 0.000000 7 H 2.173565 0.000000 8 H 3.403431 2.514590 0.000000 9 H 3.835448 4.292530 2.455688 0.000000 10 H 3.378324 4.920425 4.166097 2.321556 0.000000 11 H 2.152596 4.288922 4.865041 4.157580 2.454337 12 H 1.087162 2.480080 4.288958 4.917025 4.295019 13 C 3.006427 3.289848 2.578038 2.790779 3.323220 14 O 4.178206 4.458244 2.948706 2.371635 3.321614 15 C 4.538964 5.403312 4.126368 2.731592 2.724188 16 C 2.667951 3.781946 3.671677 3.337126 2.819626 17 H 5.500281 6.286233 4.988154 3.715957 3.718549 18 H 4.745573 5.712832 4.224937 2.241747 2.207068 19 O 3.770501 5.070325 4.493301 3.357993 2.419090 20 H 3.002803 4.530951 4.211356 2.907212 1.766184 21 H 3.516610 3.871683 2.579799 1.765158 2.895424 22 H 3.320291 2.903624 2.355690 3.427369 4.305027 23 H 2.642082 3.948336 4.439340 4.323442 3.478875 11 12 13 14 15 11 H 0.000000 12 H 2.517038 0.000000 13 C 3.634602 3.766046 0.000000 14 O 4.444042 5.052835 1.415890 0.000000 15 C 4.080860 5.387847 2.306379 1.453177 0.000000 16 C 2.558268 3.283424 1.387591 2.288399 2.304312 17 H 4.953031 6.274349 3.036646 2.074882 1.094610 18 H 4.162705 5.691539 2.983673 2.080889 1.098629 19 O 2.922401 4.448531 2.289321 2.333581 1.453908 20 H 2.585191 3.860119 4.227198 4.547027 4.336687 21 H 4.220959 4.548068 3.840312 3.922318 4.340502 22 H 4.414580 3.943178 1.072346 2.062383 3.245162 23 H 2.369189 2.901017 2.266574 3.312912 3.245793 16 17 18 19 20 16 C 0.000000 17 H 3.034680 0.000000 18 H 2.980609 1.864397 0.000000 19 O 1.413124 2.074851 2.080002 0.000000 20 H 3.856093 5.392407 3.822785 3.955841 0.000000 21 H 4.252492 5.389877 3.835809 4.583920 2.283109 22 H 2.270936 3.828609 3.938622 3.314076 4.988194 23 H 1.071575 3.830712 3.936931 2.063312 4.314891 21 22 23 21 H 0.000000 22 H 4.280621 0.000000 23 H 5.021547 2.881377 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013620 0.667169 -0.740132 2 6 0 -1.141597 1.360051 0.061084 3 6 0 -0.716721 0.827172 1.401815 4 6 0 -0.702040 -0.711462 1.464578 5 6 0 -1.102920 -1.360994 0.168780 6 6 0 -1.993674 -0.760502 -0.684445 7 1 0 -2.578964 1.153771 -1.531425 8 1 0 -0.975495 2.429066 -0.073458 9 1 0 0.274045 1.240239 1.674611 10 1 0 0.292899 -1.078754 1.782004 11 1 0 -0.898465 -2.431657 0.116449 12 1 0 -2.542279 -1.324160 -1.434940 13 6 0 0.634505 0.657710 -1.030786 14 8 0 1.685130 1.167565 -0.230175 15 6 0 2.348717 0.026248 0.377091 16 6 0 0.656286 -0.729173 -0.992169 17 1 0 3.397417 0.033117 0.063482 18 1 0 2.161677 0.050296 1.459414 19 8 0 1.719562 -1.164978 -0.169711 20 1 0 -1.411087 -1.058791 2.246160 21 1 0 -1.422182 1.222767 2.162762 22 1 0 0.307355 1.383093 -1.749618 23 1 0 0.343927 -1.496986 -1.671262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8835419 1.0962037 1.0230114 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1894588684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008561 -0.002920 0.001645 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.755145108809E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9998 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 0.000850673 0.000126906 -0.000082314 2 6 0.015327664 -0.004951330 0.007780152 3 6 -0.000128292 0.000345237 0.000540665 4 6 -0.000353230 -0.000392667 0.000460181 5 6 0.014113536 0.007254529 0.006817850 6 6 0.000494784 -0.000251620 -0.000046386 7 1 -0.000575226 0.000276651 0.000940205 8 1 0.000355279 -0.000232805 -0.000082615 9 1 -0.000833733 0.000001044 0.000248040 10 1 -0.000809651 0.000191723 0.000110363 11 1 0.000861051 -0.000118796 0.000256342 12 1 -0.000502530 -0.000289530 0.000906075 13 6 -0.017727787 0.011043567 -0.008726882 14 8 0.002393517 0.001722485 -0.001511059 15 6 0.000926959 0.000154955 0.000486434 16 6 -0.014268009 -0.013926471 -0.007752736 17 1 -0.001476970 -0.000058560 -0.000194133 18 1 -0.000849606 -0.000080620 -0.000025653 19 8 0.002003504 -0.001415978 -0.000718843 20 1 0.000127548 -0.000122669 0.000098075 21 1 0.000338253 -0.000027879 0.000007098 22 1 -0.000313421 0.000935114 0.000061610 23 1 0.000045686 -0.000183285 0.000427531 ------------------------------------------------------------------- Cartesian Forces: Max 0.017727787 RMS 0.004842653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018409363 RMS 0.002189766 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.14D-04 DEPred=-6.31D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.4000D+00 5.9770D-01 Trust test= 9.74D-01 RLast= 1.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00536 0.01030 0.01320 0.01651 Eigenvalues --- 0.01708 0.01790 0.02190 0.02265 0.02748 Eigenvalues --- 0.02841 0.03313 0.03360 0.04179 0.04448 Eigenvalues --- 0.04804 0.05203 0.06605 0.07069 0.07209 Eigenvalues --- 0.07588 0.07713 0.08007 0.08410 0.08449 Eigenvalues --- 0.09622 0.10427 0.10663 0.11400 0.11562 Eigenvalues --- 0.11734 0.12464 0.12803 0.14787 0.14943 Eigenvalues --- 0.15700 0.19984 0.20335 0.24522 0.25741 Eigenvalues --- 0.27321 0.28672 0.32422 0.33087 0.33619 Eigenvalues --- 0.33724 0.34117 0.34255 0.34267 0.34295 Eigenvalues --- 0.34334 0.34345 0.34645 0.35093 0.35177 Eigenvalues --- 0.37768 0.38443 0.42281 0.43162 0.45962 Eigenvalues --- 0.600211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.02070508D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03455 -0.03455 Iteration 1 RMS(Cart)= 0.01416959 RMS(Int)= 0.00015465 Iteration 2 RMS(Cart)= 0.00018173 RMS(Int)= 0.00004950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004950 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59275 -0.00027 0.00003 -0.00185 -0.00180 2.59096 R2 2.70022 -0.00017 0.00046 0.00323 0.00373 2.70395 R3 2.05498 -0.00109 -0.00010 -0.00438 -0.00448 2.05050 R4 2.84216 0.00116 -0.00001 0.00512 0.00508 2.84725 R5 2.06014 0.00019 0.00017 0.00237 0.00254 2.06268 R6 4.15740 0.01841 0.00000 0.00000 0.00000 4.15740 R7 2.91015 0.00026 -0.00017 -0.00039 -0.00061 2.90953 R8 2.09296 0.00081 -0.00007 0.00195 0.00188 2.09484 R9 2.09854 0.00022 -0.00008 0.00009 0.00001 2.09855 R10 2.84194 0.00108 -0.00004 0.00426 0.00421 2.84616 R11 2.09203 0.00083 -0.00010 0.00164 0.00154 2.09356 R12 2.09943 0.00010 -0.00005 -0.00001 -0.00006 2.09937 R13 2.59246 -0.00026 0.00003 -0.00162 -0.00159 2.59087 R14 2.06219 -0.00031 0.00013 0.00030 0.00043 2.06262 R15 4.15817 0.01748 0.00000 0.00000 0.00000 4.15817 R16 2.05444 -0.00104 -0.00009 -0.00423 -0.00432 2.05012 R17 2.67564 -0.00215 -0.00005 -0.00631 -0.00636 2.66929 R18 2.62217 -0.00799 0.00076 -0.02011 -0.01932 2.60285 R19 2.02644 -0.00081 -0.00004 -0.00269 -0.00273 2.02371 R20 2.74611 -0.00071 -0.00015 -0.00203 -0.00218 2.74393 R21 2.06851 0.00146 0.00023 0.00694 0.00716 2.07568 R22 2.07611 -0.00014 0.00014 0.00085 0.00098 2.07709 R23 2.74749 -0.00077 -0.00010 -0.00149 -0.00160 2.74589 R24 2.67042 -0.00135 0.00003 -0.00334 -0.00331 2.66711 R25 2.02498 -0.00039 0.00010 -0.00007 0.00002 2.02501 A1 2.06342 0.00029 -0.00010 -0.00075 -0.00088 2.06254 A2 2.12866 -0.00042 0.00040 0.00239 0.00280 2.13146 A3 2.07454 0.00013 -0.00031 -0.00169 -0.00199 2.07255 A4 2.11904 -0.00034 -0.00007 -0.00140 -0.00143 2.11761 A5 2.11761 -0.00002 0.00017 -0.00061 -0.00053 2.11708 A6 1.63290 0.00120 0.00057 0.01392 0.01446 1.64736 A7 1.99808 0.00028 -0.00029 -0.00131 -0.00162 1.99647 A8 1.67222 -0.00083 -0.00024 -0.00999 -0.01024 1.66198 A9 1.69995 -0.00021 0.00024 0.00539 0.00563 1.70558 A10 1.97471 0.00003 0.00007 -0.00006 0.00000 1.97471 A11 1.91786 0.00014 -0.00019 0.00093 0.00075 1.91860 A12 1.88091 -0.00007 0.00002 -0.00108 -0.00106 1.87985 A13 1.93271 0.00006 -0.00017 -0.00412 -0.00430 1.92841 A14 1.91139 -0.00026 0.00015 0.00128 0.00146 1.91285 A15 1.84071 0.00011 0.00013 0.00338 0.00351 1.84422 A16 1.97563 -0.00004 0.00003 -0.00090 -0.00088 1.97475 A17 1.93022 0.00020 -0.00017 -0.00243 -0.00262 1.92761 A18 1.91235 -0.00032 0.00017 0.00063 0.00081 1.91316 A19 1.92126 0.00009 -0.00022 -0.00172 -0.00194 1.91932 A20 1.87655 0.00001 0.00011 0.00224 0.00235 1.87890 A21 1.84226 0.00006 0.00010 0.00259 0.00269 1.84496 A22 2.11755 -0.00028 0.00000 -0.00003 0.00001 2.11756 A23 1.99888 0.00021 -0.00026 -0.00141 -0.00163 1.99725 A24 1.68854 -0.00107 -0.00043 -0.01660 -0.01698 1.67156 A25 2.11915 -0.00001 0.00008 -0.00158 -0.00164 2.11750 A26 1.63613 0.00093 0.00051 0.01168 0.01213 1.64825 A27 1.67763 0.00031 0.00047 0.01356 0.01403 1.69166 A28 2.06082 0.00037 -0.00009 0.00039 0.00026 2.06107 A29 2.07610 0.00001 -0.00034 -0.00273 -0.00305 2.07305 A30 2.12946 -0.00038 0.00038 0.00229 0.00270 2.13216 A31 1.77568 0.00027 0.00010 0.00259 0.00273 1.77842 A32 1.89436 -0.00099 -0.00028 -0.00390 -0.00421 1.89015 A33 1.44087 0.00067 -0.00110 -0.01166 -0.01271 1.42816 A34 1.90978 0.00096 -0.00009 0.00296 0.00281 1.91258 A35 1.94103 -0.00024 -0.00004 -0.00013 -0.00018 1.94085 A36 2.34556 -0.00071 0.00079 0.00362 0.00430 2.34985 A37 1.86745 0.00054 0.00007 0.00276 0.00263 1.87007 A38 1.88898 0.00065 -0.00006 0.00174 0.00169 1.89066 A39 1.89310 0.00071 0.00023 0.00547 0.00578 1.89888 A40 1.86369 -0.00251 0.00028 -0.00647 -0.00637 1.85733 A41 2.03222 -0.00060 -0.00053 -0.00937 -0.00990 2.02231 A42 1.88807 0.00072 -0.00012 0.00145 0.00134 1.88941 A43 1.89101 0.00079 0.00027 0.00709 0.00744 1.89846 A44 1.86411 0.00053 0.00011 0.00918 0.00927 1.87338 A45 1.77821 -0.00011 0.00011 0.00109 0.00120 1.77941 A46 1.46618 -0.00046 -0.00137 -0.02179 -0.02312 1.44306 A47 1.91373 0.00057 -0.00010 0.00098 0.00081 1.91453 A48 2.33776 -0.00036 0.00087 0.00822 0.00906 2.34681 A49 1.94679 -0.00024 -0.00018 -0.00388 -0.00411 1.94268 A50 1.86692 0.00045 0.00002 0.00259 0.00240 1.86931 D1 -0.55478 -0.00001 -0.00020 -0.00490 -0.00509 -0.55987 D2 2.93437 0.00020 0.00054 0.00687 0.00740 2.94177 D3 1.17351 -0.00030 -0.00013 -0.00820 -0.00836 1.16516 D4 2.78369 -0.00006 -0.00007 -0.00437 -0.00443 2.77926 D5 -0.01035 0.00015 0.00067 0.00740 0.00806 -0.00228 D6 -1.77121 -0.00035 0.00000 -0.00767 -0.00769 -1.77890 D7 0.00056 0.00006 0.00006 0.00162 0.00167 0.00223 D8 -2.94909 0.00005 0.00025 0.00164 0.00189 -2.94720 D9 2.95152 0.00004 0.00001 0.00157 0.00158 2.95310 D10 0.00186 0.00003 0.00020 0.00160 0.00180 0.00366 D11 0.52381 -0.00007 0.00026 0.00582 0.00610 0.52991 D12 2.69390 0.00013 -0.00005 0.00110 0.00104 2.69494 D13 -1.59202 0.00029 0.00001 0.00499 0.00500 -1.58702 D14 -2.94317 -0.00032 -0.00035 -0.00506 -0.00539 -2.94856 D15 -0.77308 -0.00011 -0.00066 -0.00979 -0.01045 -0.78353 D16 1.22419 0.00004 -0.00060 -0.00589 -0.00649 1.21770 D17 -1.18265 -0.00090 -0.00025 -0.00413 -0.00434 -1.18699 D18 0.98744 -0.00070 -0.00057 -0.00886 -0.00940 0.97804 D19 2.98471 -0.00054 -0.00050 -0.00496 -0.00544 2.97927 D20 -3.02924 -0.00007 0.00013 -0.00202 -0.00181 -3.03105 D21 -1.01627 0.00076 -0.00004 0.00100 0.00098 -1.01529 D22 1.33032 0.00008 0.00036 0.00030 0.00076 1.33108 D23 -0.89840 -0.00033 0.00012 -0.00260 -0.00244 -0.90084 D24 1.11456 0.00049 -0.00005 0.00042 0.00036 1.11492 D25 -2.82203 -0.00018 0.00036 -0.00028 0.00013 -2.82189 D26 1.12050 -0.00024 -0.00018 -0.00492 -0.00511 1.11539 D27 3.13347 0.00058 -0.00034 -0.00190 -0.00232 3.13115 D28 -0.80312 -0.00009 0.00006 -0.00260 -0.00254 -0.80566 D29 0.00949 -0.00007 -0.00010 -0.00333 -0.00344 0.00605 D30 2.17470 0.00017 -0.00050 -0.00814 -0.00865 2.16606 D31 -2.08478 0.00017 -0.00037 -0.00603 -0.00641 -2.09119 D32 -2.15248 -0.00032 0.00022 -0.00135 -0.00112 -2.15361 D33 0.01273 -0.00007 -0.00017 -0.00616 -0.00633 0.00640 D34 2.03644 -0.00007 -0.00005 -0.00405 -0.00410 2.03234 D35 2.10802 -0.00032 0.00007 -0.00384 -0.00376 2.10425 D36 -2.00995 -0.00008 -0.00032 -0.00865 -0.00897 -2.01892 D37 0.01375 -0.00008 -0.00019 -0.00654 -0.00674 0.00701 D38 -0.53951 0.00022 -0.00008 0.00042 0.00033 -0.53918 D39 2.92445 0.00047 0.00052 0.01063 0.01116 2.93561 D40 1.18080 0.00059 0.00026 0.00380 0.00400 1.18480 D41 -2.70961 -0.00008 0.00029 0.00559 0.00589 -2.70373 D42 0.75434 0.00016 0.00089 0.01581 0.01671 0.77106 D43 -0.98931 0.00028 0.00062 0.00897 0.00956 -0.97975 D44 1.57508 -0.00020 0.00022 0.00220 0.00242 1.57750 D45 -1.24415 0.00004 0.00082 0.01241 0.01325 -1.23090 D46 -2.98780 0.00016 0.00056 0.00557 0.00609 -2.98170 D47 0.55912 -0.00009 0.00008 0.00097 0.00106 0.56018 D48 -2.78061 -0.00003 -0.00020 0.00036 0.00015 -2.78046 D49 -2.92698 -0.00032 -0.00063 -0.00989 -0.01048 -2.93747 D50 0.01647 -0.00025 -0.00091 -0.01050 -0.01139 0.00508 D51 -1.19025 0.00064 0.00026 0.01327 0.01352 -1.17673 D52 1.75320 0.00070 -0.00002 0.01265 0.01261 1.76581 D53 -1.09259 -0.00042 -0.00026 -0.00995 -0.01024 -1.10283 D54 0.91441 0.00035 -0.00028 -0.00497 -0.00532 0.90909 D55 2.84834 0.00002 -0.00073 -0.01301 -0.01378 2.83456 D56 1.03963 -0.00070 -0.00023 -0.01039 -0.01072 1.02891 D57 3.04663 0.00007 -0.00025 -0.00541 -0.00580 3.04084 D58 -1.30262 -0.00026 -0.00071 -0.01345 -0.01426 -1.31688 D59 -3.11132 -0.00051 -0.00001 -0.00807 -0.00800 -3.11932 D60 -1.10432 0.00026 -0.00003 -0.00309 -0.00308 -1.10740 D61 0.82961 -0.00007 -0.00049 -0.01113 -0.01154 0.81807 D62 1.95680 -0.00046 0.00069 0.01692 0.01764 1.97445 D63 -0.04479 0.00015 0.00099 0.01892 0.01998 -0.02482 D64 -2.81691 0.00032 -0.00047 0.00517 0.00480 -2.81211 D65 -0.01179 -0.00002 0.00015 0.00497 0.00512 -0.00667 D66 -1.92553 -0.00040 0.00002 -0.00119 -0.00118 -1.92671 D67 1.69904 -0.00031 -0.00133 -0.01384 -0.01524 1.68380 D68 1.91207 0.00028 0.00009 0.00748 0.00757 1.91964 D69 -0.00166 -0.00010 -0.00005 0.00131 0.00126 -0.00040 D70 -2.66028 -0.00002 -0.00139 -0.01133 -0.01280 -2.67307 D71 -1.72008 0.00036 0.00166 0.02453 0.02626 -1.69382 D72 2.64937 -0.00002 0.00153 0.01836 0.01996 2.66932 D73 -0.00925 0.00006 0.00018 0.00572 0.00590 -0.00335 D74 2.10147 -0.00041 -0.00153 -0.03234 -0.03388 2.06759 D75 -1.96217 -0.00024 -0.00208 -0.03922 -0.04126 -2.00343 D76 0.07240 -0.00027 -0.00150 -0.03157 -0.03300 0.03940 D77 -0.07336 0.00022 0.00148 0.03234 0.03373 -0.03962 D78 -2.10303 0.00039 0.00146 0.03292 0.03438 -2.06865 D79 1.96260 0.00014 0.00202 0.03892 0.04089 2.00349 D80 -1.92280 -0.00074 -0.00106 -0.03223 -0.03332 -1.95612 D81 0.04739 0.00002 -0.00092 -0.02099 -0.02197 0.02543 D82 2.82125 -0.00014 0.00044 -0.00806 -0.00775 2.81350 Item Value Threshold Converged? Maximum Force 0.006732 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.100176 0.001800 NO RMS Displacement 0.014132 0.001200 NO Predicted change in Energy=-2.466330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145553 -0.675777 -0.567961 2 6 0 1.236528 -1.324114 0.227764 3 6 0 0.747506 -0.714339 1.515852 4 6 0 0.722484 0.824818 1.485531 5 6 0 1.184201 1.398630 0.171775 6 6 0 2.117512 0.754486 -0.598763 7 1 0 2.751525 -1.201727 -1.298416 8 1 0 1.085816 -2.402655 0.153905 9 1 0 -0.255804 -1.113880 1.766045 10 1 0 -0.291540 1.200174 1.726842 11 1 0 0.986857 2.465286 0.050712 12 1 0 2.700028 1.272139 -1.353524 13 6 0 -0.504837 -0.700042 -0.963109 14 8 0 -1.579330 -1.173722 -0.178048 15 6 0 -2.289600 -0.010218 0.322104 16 6 0 -0.532183 0.676545 -1.000584 17 1 0 -3.317175 -0.040177 -0.064775 18 1 0 -2.189835 0.022365 1.416232 19 8 0 -1.624187 1.151392 -0.242945 20 1 0 1.388102 1.224369 2.280198 21 1 0 1.419408 -1.059995 2.329666 22 1 0 -0.137946 -1.463445 -1.618426 23 1 0 -0.191584 1.415335 -1.698065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371075 0.000000 3 C 2.509641 1.506698 0.000000 4 C 2.914403 2.542465 1.539658 0.000000 5 C 2.403035 2.723823 2.542024 1.506121 0.000000 6 C 1.430869 2.404133 2.916497 2.509050 1.371029 7 H 1.085075 2.153931 3.489089 3.996780 3.373399 8 H 2.150870 1.091521 2.195396 3.510244 3.802600 9 H 3.377282 2.153500 1.108540 2.189585 3.305755 10 H 3.837282 3.309721 2.188491 1.107866 2.153004 11 H 3.404646 3.801742 3.509122 2.195390 1.091492 12 H 2.172310 3.373846 3.998969 3.488698 2.154128 13 C 2.679795 2.200000 2.777376 3.134861 2.923224 14 O 3.778193 2.848922 2.914532 3.472751 3.791632 15 C 4.572282 3.764146 3.338388 3.335190 3.751632 16 C 3.030876 2.939356 3.147159 2.788717 2.200411 17 H 5.522553 4.740283 4.412993 4.412540 4.731650 18 H 4.818715 3.868517 3.029956 3.021644 3.850571 19 O 4.201800 3.812268 3.492742 2.932771 2.849590 20 H 3.506608 3.275703 2.180178 1.110938 2.125415 21 H 3.011836 2.126311 1.110506 2.179630 3.279734 22 H 2.634059 2.305864 3.341988 3.951080 3.625516 23 H 3.333482 3.640454 3.968207 3.364449 2.321501 6 7 8 9 10 6 C 0.000000 7 H 2.172154 0.000000 8 H 3.405648 2.515164 0.000000 9 H 3.836109 4.294492 2.461682 0.000000 10 H 3.377958 4.917474 4.165527 2.314662 0.000000 11 H 2.151054 4.287328 4.870040 4.158967 2.458499 12 H 1.084875 2.475015 4.287439 4.915459 4.294567 13 C 3.020780 3.311799 2.583948 2.771563 3.300326 14 O 4.190659 4.473513 2.953552 2.352615 3.304904 15 C 4.566771 5.427588 4.140709 2.727518 2.725909 16 C 2.681123 3.794647 3.665001 3.306998 2.787642 17 H 5.518375 6.300809 5.001545 3.725148 3.728650 18 H 4.811387 5.769294 4.266624 2.270220 2.255491 19 O 3.779478 5.079177 4.486964 3.322644 2.378737 20 H 3.006866 4.533358 4.215187 2.904167 1.768611 21 H 3.515023 3.867506 2.578363 1.768307 2.898121 22 H 3.323555 2.918895 2.349652 3.404516 4.278934 23 H 2.641422 3.958614 4.431545 4.289651 3.433114 11 12 13 14 15 11 H 0.000000 12 H 2.516034 0.000000 13 C 3.643115 3.783263 0.000000 14 O 4.458703 5.067236 1.412526 0.000000 15 C 4.115452 5.417430 2.304996 1.452024 0.000000 16 C 2.571440 3.305524 1.377368 2.279598 2.304270 17 H 4.981504 6.292041 3.025173 2.077946 1.098401 18 H 4.233661 5.757103 3.003723 2.084482 1.099150 19 O 2.937705 4.466184 2.280216 2.326451 1.453063 20 H 2.582921 3.863595 4.219670 4.538663 4.345552 21 H 4.219993 4.543647 3.830752 3.910754 4.346156 22 H 4.414310 3.950657 1.070903 2.058207 3.241472 23 H 2.355704 2.915585 2.261218 3.307492 3.242677 16 17 18 19 20 16 C 0.000000 17 H 3.024171 0.000000 18 H 3.002792 1.862307 0.000000 19 O 1.411371 2.077929 2.085072 0.000000 20 H 3.840720 5.407181 3.872064 3.930071 0.000000 21 H 4.232593 5.404498 3.877177 4.557635 2.285114 22 H 2.262014 3.814056 3.953104 3.307299 4.975182 23 H 1.071587 3.815164 3.953760 2.058978 4.284676 21 22 23 21 H 0.000000 22 H 4.263280 0.000000 23 H 4.994514 2.880381 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025287 0.690961 -0.715235 2 6 0 -1.136598 1.361395 0.085138 3 6 0 -0.700367 0.799640 1.413397 4 6 0 -0.693360 -0.739647 1.446495 5 6 0 -1.116064 -1.361765 0.141623 6 6 0 -2.013898 -0.739583 -0.686933 7 1 0 -2.598866 1.193114 -1.487399 8 1 0 -0.970061 2.434284 -0.027077 9 1 0 0.298481 1.198098 1.682462 10 1 0 0.306909 -1.115870 1.738529 11 1 0 -0.927840 -2.434585 0.071015 12 1 0 -2.576110 -1.281346 -1.440168 13 6 0 0.637366 0.669984 -1.017133 14 8 0 1.689618 1.163670 -0.214470 15 6 0 2.367560 0.013951 0.357296 16 6 0 0.648957 -0.707198 -0.997698 17 1 0 3.408291 0.016768 0.006075 18 1 0 2.229316 0.027359 1.447635 19 8 0 1.707921 -1.162500 -0.183288 20 1 0 -1.391173 -1.098963 2.232708 21 1 0 -1.395901 1.185714 2.188253 22 1 0 0.303023 1.409841 -1.715460 23 1 0 0.323761 -1.470198 -1.676209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8966833 1.0937198 1.0186902 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2631550704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009093 -0.003038 0.002112 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.779840801658E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 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 -0.000581344 0.001083426 0.000368119 2 6 0.016626216 -0.005679576 0.010644865 3 6 -0.000140906 -0.000208412 -0.000508666 4 6 -0.000178509 -0.000045669 -0.000423205 5 6 0.015989325 0.007364111 0.009566257 6 6 -0.000760341 -0.001269284 0.000516490 7 1 -0.000052736 -0.000397553 0.000162184 8 1 0.000114982 0.000532599 -0.000192286 9 1 -0.000131464 -0.000207153 0.000216517 10 1 -0.000357497 0.000331587 0.000241667 11 1 0.000389929 -0.000385821 0.000029948 12 1 0.000020487 0.000429903 0.000166537 13 6 -0.015704663 0.003614488 -0.010143296 14 8 -0.000155480 -0.001122272 0.000262725 15 6 -0.000821879 0.000314179 0.000437546 16 6 -0.014048189 -0.005060157 -0.009861350 17 1 0.000078697 -0.000027594 0.000037987 18 1 -0.000021887 -0.000000095 -0.000776206 19 8 -0.000418956 0.000911441 0.000639565 20 1 0.000008960 -0.000074790 -0.000213174 21 1 0.000142124 -0.000012329 -0.000143578 22 1 -0.000041908 -0.000050208 -0.000777996 23 1 0.000045039 -0.000040821 -0.000250651 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626216 RMS 0.004689465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019322172 RMS 0.002195476 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.47D-04 DEPred=-2.47D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.4000D+00 4.0333D-01 Trust test= 1.00D+00 RLast= 1.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00525 0.00904 0.01319 0.01650 Eigenvalues --- 0.01727 0.01784 0.02164 0.02425 0.02683 Eigenvalues --- 0.02846 0.03285 0.03373 0.04212 0.04567 Eigenvalues --- 0.04804 0.05194 0.06364 0.07041 0.07202 Eigenvalues --- 0.07473 0.07660 0.08011 0.08412 0.08434 Eigenvalues --- 0.09258 0.10441 0.10739 0.11083 0.11530 Eigenvalues --- 0.11721 0.12300 0.12820 0.14753 0.15039 Eigenvalues --- 0.15687 0.19987 0.20331 0.25371 0.25750 Eigenvalues --- 0.27595 0.28676 0.32522 0.33379 0.33524 Eigenvalues --- 0.33891 0.34114 0.34254 0.34262 0.34295 Eigenvalues --- 0.34333 0.34540 0.34891 0.35166 0.35206 Eigenvalues --- 0.37784 0.38454 0.43146 0.45970 0.47301 Eigenvalues --- 0.600831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.36364673D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99188 0.06844 -0.06032 Iteration 1 RMS(Cart)= 0.00696826 RMS(Int)= 0.00003593 Iteration 2 RMS(Cart)= 0.00004129 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001887 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59096 -0.00032 0.00007 -0.00144 -0.00137 2.58959 R2 2.70395 0.00022 0.00078 -0.00256 -0.00177 2.70218 R3 2.05050 0.00005 -0.00013 -0.00067 -0.00081 2.04969 R4 2.84725 -0.00009 -0.00006 0.00043 0.00036 2.84761 R5 2.06268 -0.00053 0.00028 -0.00114 -0.00086 2.06181 R6 4.15740 0.01932 0.00000 0.00000 0.00000 4.15740 R7 2.90953 0.00103 -0.00030 0.00211 0.00181 2.91134 R8 2.09484 0.00024 -0.00014 0.00108 0.00094 2.09578 R9 2.09855 -0.00002 -0.00015 -0.00002 -0.00017 2.09838 R10 2.84616 0.00013 -0.00010 0.00116 0.00106 2.84721 R11 2.09356 0.00049 -0.00019 0.00175 0.00156 2.09512 R12 2.09937 -0.00017 -0.00009 -0.00053 -0.00062 2.09874 R13 2.59087 -0.00037 0.00006 -0.00116 -0.00109 2.58978 R14 2.06262 -0.00045 0.00022 -0.00138 -0.00116 2.06146 R15 4.15817 0.01879 0.00000 0.00000 0.00000 4.15817 R16 2.05012 0.00010 -0.00013 -0.00051 -0.00064 2.04948 R17 2.66929 0.00061 -0.00004 0.00000 -0.00004 2.66925 R18 2.60285 0.00023 0.00148 0.00350 0.00499 2.60784 R19 2.02371 0.00050 -0.00004 0.00109 0.00105 2.02477 R20 2.74393 0.00095 -0.00024 0.00175 0.00151 2.74543 R21 2.07568 -0.00009 0.00034 0.00096 0.00129 2.07697 R22 2.07709 -0.00077 0.00023 -0.00212 -0.00189 2.07520 R23 2.74589 0.00059 -0.00016 0.00099 0.00083 2.74672 R24 2.66711 0.00088 0.00008 0.00123 0.00131 2.66842 R25 2.02501 0.00015 0.00017 0.00056 0.00073 2.02574 A1 2.06254 0.00059 -0.00016 0.00107 0.00090 2.06345 A2 2.13146 -0.00072 0.00067 -0.00323 -0.00257 2.12889 A3 2.07255 0.00021 -0.00053 0.00291 0.00238 2.07493 A4 2.11761 -0.00074 -0.00010 -0.00121 -0.00131 2.11631 A5 2.11708 0.00030 0.00029 -0.00157 -0.00130 2.11578 A6 1.64736 0.00056 0.00089 0.00414 0.00502 1.65238 A7 1.99647 0.00039 -0.00049 0.00215 0.00166 1.99812 A8 1.66198 0.00031 -0.00034 -0.00202 -0.00235 1.65963 A9 1.70558 -0.00080 0.00037 -0.00055 -0.00018 1.70540 A10 1.97471 0.00032 0.00013 0.00014 0.00027 1.97497 A11 1.91860 -0.00008 -0.00033 0.00227 0.00193 1.92054 A12 1.87985 -0.00021 0.00004 -0.00317 -0.00313 1.87672 A13 1.92841 0.00038 -0.00026 0.00172 0.00145 1.92986 A14 1.91285 -0.00048 0.00026 -0.00137 -0.00111 1.91174 A15 1.84422 0.00004 0.00019 0.00026 0.00045 1.84467 A16 1.97475 0.00030 0.00006 0.00006 0.00011 1.97486 A17 1.92761 0.00041 -0.00027 0.00245 0.00217 1.92977 A18 1.91316 -0.00051 0.00028 -0.00191 -0.00163 1.91153 A19 1.91932 -0.00005 -0.00036 0.00158 0.00121 1.92053 A20 1.87890 -0.00022 0.00016 -0.00227 -0.00211 1.87679 A21 1.84496 0.00003 0.00016 -0.00007 0.00009 1.84505 A22 2.11756 -0.00078 -0.00001 -0.00113 -0.00112 2.11644 A23 1.99725 0.00040 -0.00044 0.00195 0.00153 1.99877 A24 1.67156 0.00014 -0.00061 -0.00684 -0.00744 1.66412 A25 2.11750 0.00034 0.00015 -0.00148 -0.00138 2.11612 A26 1.64825 0.00046 0.00080 0.00238 0.00315 1.65141 A27 1.69166 -0.00051 0.00071 0.00626 0.00697 1.69863 A28 2.06107 0.00062 -0.00015 0.00200 0.00184 2.06291 A29 2.07305 0.00019 -0.00057 0.00240 0.00184 2.07489 A30 2.13216 -0.00072 0.00065 -0.00350 -0.00286 2.12930 A31 1.77842 0.00083 0.00016 0.00598 0.00616 1.78458 A32 1.89015 -0.00159 -0.00046 -0.00499 -0.00545 1.88470 A33 1.42816 0.00099 -0.00181 0.00650 0.00472 1.43288 A34 1.91258 0.00032 -0.00019 0.00048 0.00028 1.91286 A35 1.94085 0.00002 -0.00006 0.00147 0.00137 1.94221 A36 2.34985 -0.00034 0.00135 -0.00475 -0.00346 2.34640 A37 1.87007 -0.00044 0.00010 -0.00034 -0.00032 1.86975 A38 1.89066 0.00006 -0.00011 0.00099 0.00090 1.89156 A39 1.89888 -0.00025 0.00035 -0.00061 -0.00025 1.89863 A40 1.85733 0.00036 0.00054 0.00098 0.00144 1.85877 A41 2.02231 0.00003 -0.00085 -0.00196 -0.00282 2.01950 A42 1.88941 0.00013 -0.00022 0.00146 0.00126 1.89066 A43 1.89846 -0.00030 0.00042 -0.00061 -0.00018 1.89828 A44 1.87338 -0.00074 0.00011 0.00492 0.00503 1.87841 A45 1.77941 0.00063 0.00018 0.00317 0.00337 1.78278 A46 1.44306 0.00033 -0.00221 -0.00130 -0.00346 1.43960 A47 1.91453 0.00012 -0.00018 -0.00052 -0.00074 1.91379 A48 2.34681 -0.00019 0.00144 -0.00257 -0.00116 2.34565 A49 1.94268 0.00004 -0.00029 0.00020 -0.00012 1.94256 A50 1.86931 -0.00034 0.00002 -0.00005 -0.00010 1.86921 D1 -0.55987 0.00039 -0.00031 0.00023 -0.00008 -0.55995 D2 2.94177 0.00045 0.00088 0.00189 0.00277 2.94454 D3 1.16516 0.00098 -0.00016 0.00023 0.00005 1.16521 D4 2.77926 -0.00016 -0.00008 -0.00454 -0.00462 2.77464 D5 -0.00228 -0.00010 0.00110 -0.00288 -0.00177 -0.00405 D6 -1.77890 0.00044 0.00006 -0.00454 -0.00448 -1.78339 D7 0.00223 -0.00001 0.00008 -0.00032 -0.00023 0.00200 D8 -2.94720 -0.00043 0.00042 -0.00500 -0.00459 -2.95180 D9 2.95310 0.00041 0.00000 0.00358 0.00359 2.95669 D10 0.00366 -0.00001 0.00034 -0.00110 -0.00077 0.00290 D11 0.52991 -0.00045 0.00041 0.00130 0.00172 0.53163 D12 2.69494 0.00021 -0.00009 0.00538 0.00528 2.70022 D13 -1.58702 0.00010 -0.00002 0.00513 0.00511 -1.58191 D14 -2.94856 -0.00051 -0.00056 -0.00092 -0.00148 -2.95004 D15 -0.78353 0.00016 -0.00107 0.00315 0.00209 -0.78144 D16 1.21770 0.00005 -0.00099 0.00291 0.00191 1.21961 D17 -1.18699 -0.00118 -0.00041 -0.00211 -0.00251 -1.18950 D18 0.97804 -0.00052 -0.00091 0.00196 0.00106 0.97910 D19 2.97927 -0.00063 -0.00084 0.00172 0.00088 2.98015 D20 -3.03105 0.00040 0.00024 -0.00082 -0.00055 -3.03160 D21 -1.01529 0.00052 -0.00007 0.00056 0.00048 -1.01481 D22 1.33108 0.00028 0.00063 -0.00299 -0.00234 1.32874 D23 -0.90084 -0.00021 0.00023 -0.00170 -0.00145 -0.90229 D24 1.11492 -0.00009 -0.00008 -0.00032 -0.00042 1.11450 D25 -2.82189 -0.00033 0.00062 -0.00387 -0.00324 -2.82513 D26 1.11539 0.00012 -0.00027 0.00002 -0.00024 1.11515 D27 3.13115 0.00024 -0.00058 0.00140 0.00079 3.13194 D28 -0.80566 0.00000 0.00012 -0.00215 -0.00203 -0.80769 D29 0.00605 -0.00006 -0.00015 -0.00318 -0.00333 0.00271 D30 2.16606 0.00041 -0.00080 0.00080 0.00000 2.16606 D31 -2.09119 0.00038 -0.00059 0.00101 0.00041 -2.09078 D32 -2.15361 -0.00047 0.00039 -0.00757 -0.00718 -2.16079 D33 0.00640 -0.00001 -0.00025 -0.00359 -0.00384 0.00256 D34 2.03234 -0.00004 -0.00005 -0.00338 -0.00344 2.02890 D35 2.10425 -0.00045 0.00016 -0.00807 -0.00791 2.09634 D36 -2.01892 0.00001 -0.00049 -0.00409 -0.00458 -2.02350 D37 0.00701 -0.00002 -0.00028 -0.00388 -0.00417 0.00285 D38 -0.53918 0.00057 -0.00014 0.00408 0.00393 -0.53525 D39 2.93561 0.00062 0.00082 0.00642 0.00723 2.94284 D40 1.18480 0.00105 0.00042 0.00237 0.00276 1.18757 D41 -2.70373 -0.00015 0.00045 -0.00037 0.00008 -2.70364 D42 0.77106 -0.00010 0.00142 0.00197 0.00339 0.77444 D43 -0.97975 0.00033 0.00101 -0.00208 -0.00108 -0.98083 D44 1.57750 -0.00004 0.00036 0.00013 0.00050 1.57800 D45 -1.23090 0.00002 0.00133 0.00247 0.00380 -1.22710 D46 -2.98170 0.00044 0.00092 -0.00158 -0.00067 -2.98237 D47 0.56018 -0.00045 0.00013 -0.00173 -0.00160 0.55858 D48 -2.78046 0.00010 -0.00036 0.00384 0.00347 -2.77699 D49 -2.93747 -0.00052 -0.00101 -0.00358 -0.00457 -2.94204 D50 0.00508 0.00003 -0.00149 0.00199 0.00050 0.00557 D51 -1.17673 -0.00076 0.00035 0.00507 0.00543 -1.17130 D52 1.76581 -0.00021 -0.00013 0.01064 0.01050 1.77631 D53 -1.10283 0.00014 -0.00037 -0.00367 -0.00405 -1.10688 D54 0.90909 0.00027 -0.00045 -0.00097 -0.00143 0.90766 D55 2.83456 0.00032 -0.00117 -0.00118 -0.00237 2.83219 D56 1.02891 -0.00056 -0.00032 -0.00548 -0.00582 1.02309 D57 3.04084 -0.00043 -0.00040 -0.00277 -0.00320 3.03764 D58 -1.31688 -0.00037 -0.00112 -0.00299 -0.00414 -1.32102 D59 -3.11932 -0.00021 0.00005 -0.00548 -0.00540 -3.12473 D60 -1.10740 -0.00008 -0.00003 -0.00277 -0.00278 -1.11018 D61 0.81807 -0.00002 -0.00075 -0.00299 -0.00372 0.81434 D62 1.97445 -0.00097 0.00106 0.00395 0.00500 1.97944 D63 -0.02482 0.00030 0.00157 0.00650 0.00805 -0.01677 D64 -2.81211 0.00041 -0.00086 0.01352 0.01270 -2.79941 D65 -0.00667 0.00003 0.00023 0.00224 0.00247 -0.00420 D66 -1.92671 -0.00038 0.00004 -0.00363 -0.00359 -1.93030 D67 1.68380 -0.00033 -0.00219 0.00428 0.00205 1.68585 D68 1.91964 0.00035 0.00009 0.00695 0.00705 1.92669 D69 -0.00040 -0.00007 -0.00009 0.00108 0.00099 0.00059 D70 -2.67307 -0.00001 -0.00233 0.00899 0.00663 -2.66645 D71 -1.69382 0.00038 0.00269 -0.00006 0.00266 -1.69116 D72 2.66932 -0.00004 0.00250 -0.00593 -0.00339 2.66593 D73 -0.00335 0.00002 0.00027 0.00198 0.00225 -0.00110 D74 2.06759 -0.00003 -0.00239 -0.00852 -0.01093 2.05666 D75 -2.00343 -0.00012 -0.00330 -0.01072 -0.01401 -2.01744 D76 0.03940 -0.00041 -0.00236 -0.01122 -0.01357 0.02583 D77 -0.03962 0.00037 0.00231 0.01184 0.01415 -0.02548 D78 -2.06865 0.00004 0.00227 0.00946 0.01174 -2.05691 D79 2.00349 0.00012 0.00320 0.01134 0.01453 2.01803 D80 -1.95612 0.00029 -0.00158 -0.01509 -0.01664 -1.97276 D81 0.02543 -0.00020 -0.00143 -0.00819 -0.00960 0.01582 D82 2.81350 -0.00031 0.00083 -0.01491 -0.01412 2.79938 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.048921 0.001800 NO RMS Displacement 0.006955 0.001200 NO Predicted change in Energy=-4.785615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147416 -0.675460 -0.568887 2 6 0 1.238404 -1.323546 0.225811 3 6 0 0.750624 -0.712806 1.514137 4 6 0 0.724994 0.827280 1.482994 5 6 0 1.189486 1.401023 0.169544 6 6 0 2.121106 0.753902 -0.599520 7 1 0 2.754756 -1.204002 -1.295690 8 1 0 1.090036 -2.401951 0.151970 9 1 0 -0.251188 -1.114157 1.769583 10 1 0 -0.288863 1.204938 1.725198 11 1 0 0.999113 2.468391 0.049112 12 1 0 2.706981 1.272650 -1.350434 13 6 0 -0.509079 -0.703350 -0.958109 14 8 0 -1.584989 -1.177234 -0.175150 15 6 0 -2.299763 -0.013017 0.319205 16 6 0 -0.533287 0.676039 -0.991599 17 1 0 -3.323498 -0.039657 -0.079849 18 1 0 -2.215723 0.015056 1.413774 19 8 0 -1.624687 1.150443 -0.231523 20 1 0 1.391925 1.225696 2.276668 21 1 0 1.427456 -1.056579 2.324532 22 1 0 -0.145188 -1.463541 -1.619714 23 1 0 -0.194537 1.415330 -1.690045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370352 0.000000 3 C 2.508268 1.506889 0.000000 4 C 2.914057 2.543649 1.540614 0.000000 5 C 2.403059 2.725589 2.543384 1.506680 0.000000 6 C 1.429932 2.403356 2.914961 2.508262 1.370453 7 H 1.084649 2.151414 3.486108 3.995889 3.373891 8 H 2.149060 1.091065 2.196340 3.511811 3.804315 9 H 3.378490 2.155448 1.109037 2.191858 3.310860 10 H 3.838512 3.312693 2.191534 1.108690 2.155000 11 H 3.403574 3.803585 3.511133 2.196452 1.090880 12 H 2.172340 3.373648 3.996890 3.486393 2.151651 13 C 2.685002 2.200001 2.774696 3.134446 2.930036 14 O 3.786509 2.855473 2.919670 3.479015 3.803148 15 C 4.583114 3.774232 3.349989 3.348083 3.767859 16 C 3.031732 2.935867 3.139431 2.780244 2.200410 17 H 5.529403 4.748973 4.426329 4.425420 4.743920 18 H 4.841977 3.890257 3.055989 3.051610 3.881297 19 O 4.204342 3.811438 3.487280 2.926603 2.853632 20 H 3.504617 3.275395 2.179567 1.110608 2.124074 21 H 3.005906 2.124063 1.110416 2.179580 3.277257 22 H 2.642223 2.310820 3.344712 3.953717 3.631601 23 H 3.333637 3.636655 3.960943 3.355520 2.318145 6 7 8 9 10 6 C 0.000000 7 H 2.172454 0.000000 8 H 3.404005 2.510397 0.000000 9 H 3.837977 4.294144 2.464542 0.000000 10 H 3.378712 4.918575 4.169659 2.319825 0.000000 11 H 2.149201 4.286869 4.872276 4.166284 2.462613 12 H 1.084537 2.477718 4.286540 4.917531 4.294086 13 C 3.028208 3.319222 2.583541 2.770482 3.300029 14 O 4.200538 4.482156 2.960186 2.359023 3.311496 15 C 4.579989 5.438244 4.150387 2.740942 2.739333 16 C 2.684323 3.799770 3.662916 3.302803 2.778573 17 H 5.526618 6.307071 5.011332 3.743533 3.743824 18 H 4.838113 5.790766 4.285104 2.293713 2.285956 19 O 3.784658 5.084819 4.487347 3.319538 2.369842 20 H 3.004455 4.530175 4.214891 2.903768 1.769067 21 H 3.508429 3.858688 2.577577 1.768935 2.901622 22 H 3.330756 2.929510 2.354836 3.408906 4.281338 23 H 2.643660 3.964183 4.428857 4.286086 3.423017 11 12 13 14 15 11 H 0.000000 12 H 2.511042 0.000000 13 C 3.653639 3.794936 0.000000 14 O 4.474199 5.079786 1.412506 0.000000 15 C 4.136776 5.432137 2.305350 1.452821 0.000000 16 C 2.577568 3.314218 1.380008 2.281948 2.305091 17 H 4.999190 6.301048 3.022050 2.079802 1.099085 18 H 4.268059 5.784065 3.009081 2.084241 1.098150 19 O 2.949588 4.475516 2.282336 2.328697 1.453501 20 H 2.580813 3.858425 4.218864 4.543952 4.358283 21 H 4.217396 4.535181 3.827620 3.916350 4.359188 22 H 4.422046 3.961580 1.071460 2.059554 3.241237 23 H 2.357627 2.924807 2.263509 3.309025 3.241795 16 17 18 19 20 16 C 0.000000 17 H 3.021388 0.000000 18 H 3.008873 1.860394 0.000000 19 O 1.412066 2.079736 2.084570 0.000000 20 H 3.832771 5.421209 3.901969 3.923854 0.000000 21 H 4.224122 5.420954 3.905207 4.551916 2.283054 22 H 2.263394 3.807924 3.959219 3.308912 4.977600 23 H 1.071974 3.807901 3.959754 2.059801 4.276404 21 22 23 21 H 0.000000 22 H 4.265666 0.000000 23 H 4.985782 2.880152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026581 0.704100 -0.706319 2 6 0 -1.134802 1.362457 0.099385 3 6 0 -0.699404 0.783187 1.420593 4 6 0 -0.696026 -0.757355 1.435059 5 6 0 -1.125213 -1.363005 0.123925 6 6 0 -2.020868 -0.725772 -0.694536 7 1 0 -2.601369 1.219483 -1.468199 8 1 0 -0.967784 2.436008 -0.000698 9 1 0 0.299312 1.177710 1.697867 10 1 0 0.303397 -1.141985 1.722127 11 1 0 -0.947091 -2.436046 0.041012 12 1 0 -2.589226 -1.258134 -1.449374 13 6 0 0.641502 0.682950 -1.006516 14 8 0 1.697827 1.164493 -0.201863 15 6 0 2.378098 0.005395 0.349873 16 6 0 0.645965 -0.697031 -0.999110 17 1 0 3.414819 0.005775 -0.015088 18 1 0 2.257304 0.010841 1.441345 19 8 0 1.704202 -1.164162 -0.189262 20 1 0 -1.394917 -1.122702 2.217058 21 1 0 -1.397531 1.160266 2.197416 22 1 0 0.311334 1.428342 -1.701791 23 1 0 0.319490 -1.451760 -1.686807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8996887 1.0910009 1.0146185 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0834496795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005726 -0.000223 0.001307 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784898426963E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 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 -0.000104038 0.000965004 -0.000143069 2 6 0.015367335 -0.005724056 0.011123924 3 6 -0.000330248 0.000116133 -0.000434981 4 6 -0.000243990 -0.000245022 -0.000424146 5 6 0.015016463 0.006797670 0.010361211 6 6 -0.000220955 -0.000996785 0.000065224 7 1 0.000126121 -0.000310932 -0.000220888 8 1 -0.000088558 0.000309040 -0.000093369 9 1 0.000151405 0.000072866 -0.000026198 10 1 0.000037385 -0.000026415 0.000009306 11 1 0.000057940 -0.000174516 0.000034193 12 1 0.000179931 0.000348863 -0.000198818 13 6 -0.015355546 0.006167801 -0.010223754 14 8 0.000009444 -0.000321060 0.000109515 15 6 -0.000641486 0.000230989 0.000281891 16 6 -0.014543593 -0.007128653 -0.009819316 17 1 0.000472283 -0.000025461 -0.000050658 18 1 0.000189695 0.000002491 -0.000386552 19 8 -0.000151590 0.000090189 0.000247772 20 1 0.000003056 0.000005793 0.000038893 21 1 0.000058582 -0.000002159 0.000100416 22 1 -0.000013427 0.000107128 -0.000317438 23 1 0.000023790 -0.000258908 -0.000033157 ------------------------------------------------------------------- Cartesian Forces: Max 0.015367335 RMS 0.004683218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018701883 RMS 0.002128247 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.06D-05 DEPred=-4.79D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 2.4000D+00 1.7066D-01 Trust test= 1.06D+00 RLast= 5.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00516 0.00863 0.01320 0.01649 Eigenvalues --- 0.01740 0.01784 0.02172 0.02292 0.02821 Eigenvalues --- 0.02950 0.03274 0.03371 0.04193 0.04423 Eigenvalues --- 0.04801 0.05170 0.06456 0.06817 0.07112 Eigenvalues --- 0.07438 0.07643 0.08005 0.08412 0.08449 Eigenvalues --- 0.08949 0.10322 0.10764 0.11072 0.11545 Eigenvalues --- 0.11736 0.12169 0.12860 0.14652 0.14894 Eigenvalues --- 0.15697 0.19987 0.20494 0.25546 0.25761 Eigenvalues --- 0.28093 0.28675 0.33168 0.33326 0.33710 Eigenvalues --- 0.33970 0.34115 0.34256 0.34294 0.34319 Eigenvalues --- 0.34346 0.34670 0.34831 0.35174 0.35877 Eigenvalues --- 0.37846 0.38484 0.43100 0.45846 0.49171 Eigenvalues --- 0.610621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.90115044D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16083 -0.13017 -0.08084 0.05018 Iteration 1 RMS(Cart)= 0.00234783 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58959 0.00063 -0.00032 0.00151 0.00119 2.59078 R2 2.70218 0.00021 -0.00084 -0.00034 -0.00120 2.70098 R3 2.04969 0.00037 -0.00013 0.00100 0.00087 2.05056 R4 2.84761 -0.00004 0.00023 -0.00155 -0.00132 2.84629 R5 2.06181 -0.00029 -0.00031 -0.00065 -0.00096 2.06086 R6 4.15740 0.01870 0.00000 0.00000 0.00000 4.15740 R7 2.91134 0.00043 0.00052 -0.00149 -0.00097 2.91037 R8 2.09578 -0.00017 0.00031 -0.00069 -0.00038 2.09540 R9 2.09838 0.00011 0.00009 0.00025 0.00035 2.09873 R10 2.84721 0.00002 0.00035 -0.00139 -0.00104 2.84617 R11 2.09512 -0.00004 0.00045 -0.00033 0.00012 2.09524 R12 2.09874 0.00003 -0.00002 0.00005 0.00003 2.09877 R13 2.58978 0.00046 -0.00027 0.00101 0.00074 2.59052 R14 2.06146 -0.00018 -0.00036 -0.00046 -0.00082 2.06064 R15 4.15817 0.01851 0.00000 0.00000 0.00000 4.15817 R16 2.04948 0.00040 -0.00010 0.00111 0.00101 2.05049 R17 2.66925 0.00015 -0.00012 -0.00004 -0.00016 2.66909 R18 2.60784 -0.00207 -0.00089 -0.00041 -0.00130 2.60653 R19 2.02477 0.00012 0.00014 0.00038 0.00051 2.02528 R20 2.74543 0.00003 0.00039 0.00048 0.00087 2.74631 R21 2.07697 -0.00042 0.00010 -0.00101 -0.00091 2.07606 R22 2.07520 -0.00037 -0.00047 -0.00092 -0.00139 2.07381 R23 2.74672 -0.00020 0.00022 -0.00010 0.00013 2.74685 R24 2.66842 0.00024 0.00007 0.00044 0.00050 2.66892 R25 2.02574 -0.00015 -0.00002 -0.00021 -0.00023 2.02551 A1 2.06345 0.00030 0.00026 -0.00004 0.00022 2.06367 A2 2.12889 -0.00031 -0.00090 -0.00076 -0.00166 2.12723 A3 2.07493 0.00007 0.00078 0.00092 0.00169 2.07662 A4 2.11631 -0.00050 -0.00016 0.00082 0.00066 2.11697 A5 2.11578 0.00020 -0.00047 0.00039 -0.00006 2.11572 A6 1.65238 0.00038 0.00042 -0.00039 0.00004 1.65242 A7 1.99812 0.00031 0.00064 0.00011 0.00074 1.99887 A8 1.65963 0.00020 -0.00034 -0.00213 -0.00248 1.65715 A9 1.70540 -0.00065 -0.00020 -0.00135 -0.00154 1.70386 A10 1.97497 0.00031 -0.00006 0.00073 0.00066 1.97564 A11 1.92054 -0.00011 0.00061 -0.00033 0.00028 1.92082 A12 1.87672 -0.00005 -0.00056 0.00025 -0.00031 1.87641 A13 1.92986 0.00021 0.00035 -0.00060 -0.00026 1.92960 A14 1.91174 -0.00043 -0.00036 -0.00022 -0.00058 1.91116 A15 1.84467 0.00005 0.00000 0.00016 0.00016 1.84483 A16 1.97486 0.00035 -0.00005 0.00079 0.00073 1.97560 A17 1.92977 0.00019 0.00051 -0.00062 -0.00010 1.92967 A18 1.91153 -0.00043 -0.00048 -0.00005 -0.00053 1.91100 A19 1.92053 -0.00011 0.00045 -0.00039 0.00006 1.92059 A20 1.87679 -0.00009 -0.00042 0.00027 -0.00015 1.87664 A21 1.84505 0.00005 -0.00005 -0.00003 -0.00008 1.84497 A22 2.11644 -0.00050 -0.00018 0.00073 0.00055 2.11698 A23 1.99877 0.00029 0.00057 -0.00023 0.00034 1.99912 A24 1.66412 0.00011 -0.00109 -0.00380 -0.00489 1.65922 A25 2.11612 0.00021 -0.00039 0.00026 -0.00011 2.11601 A26 1.65141 0.00038 0.00013 -0.00026 -0.00012 1.65129 A27 1.69863 -0.00051 0.00087 0.00181 0.00269 1.70132 A28 2.06291 0.00033 0.00043 0.00025 0.00068 2.06359 A29 2.07489 0.00008 0.00069 0.00094 0.00164 2.07653 A30 2.12930 -0.00035 -0.00093 -0.00109 -0.00202 2.12728 A31 1.78458 0.00027 0.00092 -0.00007 0.00085 1.78543 A32 1.88470 -0.00107 -0.00060 -0.00134 -0.00194 1.88276 A33 1.43288 0.00071 0.00196 0.00150 0.00342 1.43630 A34 1.91286 0.00036 0.00027 0.00056 0.00084 1.91370 A35 1.94221 -0.00011 0.00027 0.00083 0.00110 1.94331 A36 2.34640 -0.00019 -0.00157 -0.00142 -0.00294 2.34345 A37 1.86975 -0.00027 -0.00007 -0.00083 -0.00087 1.86888 A38 1.89156 0.00004 0.00028 -0.00095 -0.00068 1.89088 A39 1.89863 -0.00011 -0.00020 -0.00039 -0.00058 1.89805 A40 1.85877 -0.00016 -0.00037 0.00083 0.00049 1.85926 A41 2.01950 0.00022 0.00002 0.00145 0.00147 2.02097 A42 1.89066 0.00011 0.00042 -0.00049 -0.00008 1.89058 A43 1.89828 -0.00014 -0.00020 -0.00047 -0.00067 1.89760 A44 1.87841 -0.00074 0.00094 0.00178 0.00272 1.88113 A45 1.78278 0.00025 0.00042 0.00007 0.00047 1.78325 A46 1.43960 0.00044 0.00073 -0.00121 -0.00051 1.43910 A47 1.91379 0.00026 0.00005 0.00021 0.00027 1.91406 A48 2.34565 -0.00014 -0.00117 -0.00111 -0.00225 2.34340 A49 1.94256 -0.00007 0.00012 0.00058 0.00072 1.94328 A50 1.86921 -0.00018 0.00003 -0.00067 -0.00061 1.86859 D1 -0.55995 0.00040 0.00012 0.00403 0.00415 -0.55580 D2 2.94454 0.00031 -0.00011 -0.00036 -0.00047 2.94407 D3 1.16521 0.00079 -0.00005 0.00141 0.00135 1.16656 D4 2.77464 0.00001 -0.00078 0.00323 0.00245 2.77709 D5 -0.00405 -0.00008 -0.00101 -0.00116 -0.00217 -0.00622 D6 -1.78339 0.00040 -0.00095 0.00061 -0.00034 -1.78373 D7 0.00200 -0.00002 -0.00007 -0.00106 -0.00112 0.00087 D8 -2.95180 -0.00034 -0.00104 -0.00154 -0.00259 -2.95438 D9 2.95669 0.00031 0.00061 -0.00047 0.00015 2.95684 D10 0.00290 -0.00002 -0.00036 -0.00095 -0.00131 0.00158 D11 0.53163 -0.00038 0.00008 -0.00269 -0.00261 0.52902 D12 2.70022 0.00003 0.00095 -0.00320 -0.00224 2.69798 D13 -1.58191 0.00000 0.00096 -0.00304 -0.00208 -1.58399 D14 -2.95004 -0.00030 0.00010 0.00146 0.00156 -2.94848 D15 -0.78144 0.00011 0.00097 0.00096 0.00193 -0.77952 D16 1.21961 0.00008 0.00098 0.00111 0.00209 1.22170 D17 -1.18950 -0.00087 -0.00017 -0.00105 -0.00122 -1.19072 D18 0.97910 -0.00046 0.00070 -0.00155 -0.00085 0.97824 D19 2.98015 -0.00049 0.00071 -0.00140 -0.00069 2.97946 D20 -3.03160 0.00012 -0.00033 -0.00127 -0.00160 -3.03321 D21 -1.01481 0.00023 0.00016 -0.00120 -0.00103 -1.01584 D22 1.32874 0.00012 -0.00088 -0.00239 -0.00330 1.32545 D23 -0.90229 -0.00030 -0.00048 -0.00082 -0.00130 -0.90359 D24 1.11450 -0.00019 0.00001 -0.00075 -0.00073 1.11378 D25 -2.82513 -0.00029 -0.00103 -0.00194 -0.00299 -2.82812 D26 1.11515 -0.00005 0.00006 -0.00134 -0.00127 1.11388 D27 3.13194 0.00006 0.00056 -0.00127 -0.00069 3.13125 D28 -0.80769 -0.00004 -0.00049 -0.00246 -0.00296 -0.81065 D29 0.00271 -0.00002 -0.00049 -0.00084 -0.00133 0.00138 D30 2.16606 0.00024 0.00046 -0.00124 -0.00078 2.16528 D31 -2.09078 0.00016 0.00041 -0.00166 -0.00126 -2.09204 D32 -2.16079 -0.00026 -0.00151 -0.00049 -0.00200 -2.16278 D33 0.00256 0.00000 -0.00056 -0.00089 -0.00145 0.00111 D34 2.02890 -0.00008 -0.00061 -0.00131 -0.00192 2.02698 D35 2.09634 -0.00018 -0.00150 -0.00020 -0.00170 2.09464 D36 -2.02350 0.00008 -0.00055 -0.00060 -0.00115 -2.02465 D37 0.00285 0.00000 -0.00060 -0.00103 -0.00162 0.00122 D38 -0.53525 0.00040 0.00076 0.00357 0.00433 -0.53092 D39 2.94284 0.00036 0.00075 0.00116 0.00191 2.94475 D40 1.18757 0.00082 0.00019 0.00101 0.00121 1.18878 D41 -2.70364 -0.00003 -0.00022 0.00410 0.00387 -2.69977 D42 0.77444 -0.00007 -0.00024 0.00169 0.00146 0.77590 D43 -0.98083 0.00039 -0.00079 0.00154 0.00076 -0.98007 D44 1.57800 0.00002 -0.00016 0.00419 0.00402 1.58202 D45 -1.22710 -0.00002 -0.00018 0.00178 0.00160 -1.22549 D46 -2.98237 0.00044 -0.00073 0.00163 0.00091 -2.98146 D47 0.55858 -0.00040 -0.00034 -0.00294 -0.00328 0.55530 D48 -2.77699 -0.00001 0.00086 -0.00220 -0.00135 -2.77834 D49 -2.94204 -0.00035 -0.00015 -0.00046 -0.00060 -2.94264 D50 0.00557 0.00004 0.00105 0.00028 0.00133 0.00691 D51 -1.17130 -0.00067 0.00090 0.00159 0.00249 -1.16881 D52 1.77631 -0.00028 0.00210 0.00232 0.00442 1.78074 D53 -1.10688 0.00018 -0.00059 -0.00138 -0.00198 -1.10886 D54 0.90766 0.00030 0.00002 -0.00042 -0.00040 0.90727 D55 2.83219 0.00029 0.00026 -0.00005 0.00022 2.83241 D56 1.02309 -0.00025 -0.00093 -0.00126 -0.00219 1.02091 D57 3.03764 -0.00014 -0.00032 -0.00030 -0.00061 3.03703 D58 -1.32102 -0.00014 -0.00008 0.00007 0.00001 -1.32101 D59 -3.12473 -0.00005 -0.00110 -0.00073 -0.00185 -3.12657 D60 -1.11018 0.00006 -0.00049 0.00023 -0.00027 -1.11045 D61 0.81434 0.00006 -0.00025 0.00060 0.00035 0.81470 D62 1.97944 -0.00075 0.00034 0.00097 0.00132 1.98077 D63 -0.01677 0.00018 0.00046 0.00230 0.00277 -0.01399 D64 -2.79941 0.00010 0.00288 0.00273 0.00559 -2.79383 D65 -0.00420 0.00004 0.00033 0.00122 0.00155 -0.00266 D66 -1.93030 0.00000 -0.00064 0.00015 -0.00049 -1.93079 D67 1.68585 -0.00013 0.00179 0.00078 0.00259 1.68844 D68 1.92669 0.00000 0.00124 0.00073 0.00197 1.92865 D69 0.00059 -0.00005 0.00027 -0.00033 -0.00007 0.00052 D70 -2.66645 -0.00018 0.00270 0.00029 0.00301 -2.66344 D71 -1.69116 0.00018 -0.00118 0.00102 -0.00019 -1.69134 D72 2.66593 0.00014 -0.00215 -0.00005 -0.00222 2.66371 D73 -0.00110 0.00000 0.00028 0.00058 0.00086 -0.00025 D74 2.05666 -0.00017 -0.00058 -0.00389 -0.00446 2.05220 D75 -2.01744 0.00005 -0.00050 -0.00297 -0.00347 -2.02091 D76 0.02583 -0.00025 -0.00101 -0.00328 -0.00429 0.02154 D77 -0.02548 0.00022 0.00116 0.00309 0.00425 -0.02123 D78 -2.05691 0.00019 0.00082 0.00400 0.00482 -2.05209 D79 2.01803 -0.00006 0.00065 0.00283 0.00349 2.02151 D80 -1.97276 0.00051 -0.00216 -0.00389 -0.00607 -1.97883 D81 0.01582 -0.00011 -0.00088 -0.00176 -0.00266 0.01317 D82 2.79938 -0.00005 -0.00315 -0.00271 -0.00583 2.79354 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.010660 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-9.945939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147799 -0.675258 -0.570255 2 6 0 1.239393 -1.323353 0.226211 3 6 0 0.750111 -0.711570 1.512654 4 6 0 0.724511 0.827993 1.480980 5 6 0 1.192266 1.402167 0.169509 6 6 0 2.122708 0.753502 -0.600378 7 1 0 2.753984 -1.205902 -1.297181 8 1 0 1.089919 -2.401057 0.151837 9 1 0 -0.251816 -1.112501 1.767442 10 1 0 -0.289986 1.205608 1.720846 11 1 0 1.003827 2.469475 0.049445 12 1 0 2.709277 1.273849 -1.350415 13 6 0 -0.509634 -0.703840 -0.955781 14 8 0 -1.585173 -1.178935 -0.173200 15 6 0 -2.301016 -0.014421 0.320262 16 6 0 -0.532527 0.674930 -0.987220 17 1 0 -3.322583 -0.040090 -0.083069 18 1 0 -2.220135 0.011901 1.414372 19 8 0 -1.623230 1.149708 -0.225882 20 1 0 1.389435 1.226140 2.276490 21 1 0 1.426323 -1.054512 2.324170 22 1 0 -0.147229 -1.461415 -1.621629 23 1 0 -0.194729 1.413030 -1.687197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370980 0.000000 3 C 2.508657 1.506191 0.000000 4 C 2.914289 2.543195 1.540101 0.000000 5 C 2.403329 2.726518 2.543113 1.506130 0.000000 6 C 1.429298 2.403502 2.914680 2.508496 1.370844 7 H 1.085110 2.151396 3.486408 3.996707 3.375229 8 H 2.149165 1.090559 2.195827 3.510969 3.804643 9 H 3.378485 2.154891 1.108837 2.191070 3.310939 10 H 3.837916 3.311885 2.191054 1.108753 2.154612 11 H 3.403241 3.804246 3.510613 2.195854 1.090445 12 H 2.173229 3.375169 3.997172 3.486385 2.151269 13 C 2.685405 2.200000 2.771315 3.131681 2.932236 14 O 3.787667 2.856319 2.917890 3.478319 3.807060 15 C 4.584941 3.775798 3.349208 3.348244 3.772594 16 C 3.030019 2.933471 3.133195 2.774091 2.200411 17 H 5.528641 4.749110 4.425387 4.424792 4.746342 18 H 4.846626 3.893966 3.058665 3.056367 3.889345 19 O 4.203541 3.809860 3.481323 2.920404 2.854310 20 H 3.506336 3.275069 2.178739 1.110623 2.123495 21 H 3.007002 2.123359 1.110599 2.178838 3.276068 22 H 2.643971 2.314367 3.345327 3.953163 3.633528 23 H 3.331058 3.633956 3.955464 3.350316 2.317592 6 7 8 9 10 6 C 0.000000 7 H 2.173318 0.000000 8 H 3.403487 2.509415 0.000000 9 H 3.837564 4.293655 2.463900 0.000000 10 H 3.378398 4.918295 4.168208 2.318892 0.000000 11 H 2.149122 4.287756 4.872369 4.166378 2.462701 12 H 1.085071 2.480725 4.287659 4.917699 4.293353 13 C 3.029750 3.319613 2.581848 2.765758 3.295235 14 O 4.202995 4.482448 2.958944 2.355493 3.309224 15 C 4.583297 5.439557 4.150041 2.738491 2.737581 16 C 2.684416 3.799310 3.659437 3.295735 2.770211 17 H 5.527078 6.305383 5.009942 3.742201 3.741994 18 H 4.844530 5.794603 4.286353 2.294171 2.290052 19 O 3.785403 5.084937 4.484616 3.312356 2.360172 20 H 3.006234 4.532985 4.214311 2.902082 1.769072 21 H 3.508112 3.860024 2.577864 1.769028 2.901355 22 H 3.331880 2.930460 2.357678 3.408588 4.278496 23 H 2.643231 3.963058 4.424888 4.279731 3.415678 11 12 13 14 15 11 H 0.000000 12 H 2.509520 0.000000 13 C 3.656635 3.798471 0.000000 14 O 4.479217 5.083727 1.412420 0.000000 15 C 4.143075 5.436344 2.304915 1.453282 0.000000 16 C 2.579816 3.316611 1.379318 2.281996 2.304836 17 H 5.003329 6.302058 3.019084 2.079347 1.098605 18 H 4.277456 5.790998 3.009273 2.083664 1.097412 19 O 2.952798 4.477790 2.282211 2.329550 1.453569 20 H 2.579594 3.859884 4.216499 4.542429 4.357207 21 H 4.215610 4.535396 3.824785 3.914262 4.357809 22 H 4.423722 3.964196 1.071732 2.060442 3.240914 23 H 2.359776 2.926781 2.261697 3.308142 3.240980 16 17 18 19 20 16 C 0.000000 17 H 3.018801 0.000000 18 H 3.009198 1.860222 0.000000 19 O 1.412333 2.079379 2.083587 0.000000 20 H 3.827476 5.419776 3.904692 3.917123 0.000000 21 H 4.218219 5.419959 3.906613 4.545451 2.281449 22 H 2.261614 3.803972 3.960417 3.308270 4.977913 23 H 1.071852 3.803716 3.960450 2.060436 4.272625 21 22 23 21 H 0.000000 22 H 4.267431 0.000000 23 H 4.980728 2.875585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026813 0.710204 -0.701163 2 6 0 -1.133334 1.363123 0.108145 3 6 0 -0.694878 0.775199 1.423710 4 6 0 -0.693669 -0.764891 1.429541 5 6 0 -1.129368 -1.363374 0.117897 6 6 0 -2.024335 -0.719084 -0.696437 7 1 0 -2.601022 1.232471 -1.459441 8 1 0 -0.963857 2.436217 0.012921 9 1 0 0.305015 1.166412 1.700630 10 1 0 0.306426 -1.152459 1.710493 11 1 0 -0.954862 -2.436117 0.029342 12 1 0 -2.595534 -1.248237 -1.452155 13 6 0 0.641536 0.687628 -1.002504 14 8 0 1.699627 1.164655 -0.197632 15 6 0 2.380318 0.001381 0.345951 16 6 0 0.642681 -0.691688 -1.000354 17 1 0 3.414343 0.001173 -0.025165 18 1 0 2.264663 0.002955 1.437251 19 8 0 1.700942 -1.164891 -0.193604 20 1 0 -1.389741 -1.133070 2.212747 21 1 0 -1.390521 1.148365 2.204901 22 1 0 0.312772 1.434385 -1.697399 23 1 0 0.314936 -1.441196 -1.692949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9015141 1.0912423 1.0142302 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1201877213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002602 -0.000624 0.000653 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.786026863415E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 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 -0.000318299 0.000186340 0.000170096 2 6 0.015477743 -0.005268782 0.010184504 3 6 -0.000090741 -0.000052208 0.000026331 4 6 -0.000107953 0.000018409 0.000007500 5 6 0.015116762 0.006284260 0.009858240 6 6 -0.000257302 -0.000286577 0.000118230 7 1 0.000039179 -0.000079809 -0.000092709 8 1 -0.000023445 0.000057026 -0.000058748 9 1 0.000052195 -0.000025350 0.000038352 10 1 0.000024141 0.000022375 0.000051459 11 1 0.000029762 0.000017947 -0.000011485 12 1 0.000084050 0.000094128 -0.000087868 13 6 -0.015164129 0.005377655 -0.010471832 14 8 0.000000340 -0.000105527 0.000092595 15 6 -0.000405875 0.000111216 0.000113149 16 6 -0.014840509 -0.006278069 -0.010089570 17 1 0.000218427 -0.000012280 -0.000059420 18 1 0.000126991 -0.000010006 -0.000036380 19 8 -0.000060225 -0.000028219 0.000092025 20 1 0.000007783 0.000056739 0.000099687 21 1 0.000013571 -0.000032852 0.000122862 22 1 0.000018283 0.000021231 -0.000073145 23 1 0.000059250 -0.000067648 0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.015477743 RMS 0.004610896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018692593 RMS 0.002130405 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.13D-05 DEPred=-9.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 2.4000D+00 7.4024D-02 Trust test= 1.13D+00 RLast= 2.47D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00502 0.00850 0.01321 0.01642 Eigenvalues --- 0.01742 0.01785 0.02145 0.02333 0.02809 Eigenvalues --- 0.02848 0.03246 0.03366 0.04098 0.04352 Eigenvalues --- 0.04799 0.05241 0.06360 0.06674 0.07224 Eigenvalues --- 0.07461 0.07647 0.08002 0.08420 0.08451 Eigenvalues --- 0.08974 0.10037 0.10799 0.11294 0.11549 Eigenvalues --- 0.11734 0.12077 0.12904 0.14554 0.14959 Eigenvalues --- 0.15704 0.19952 0.20641 0.25732 0.26048 Eigenvalues --- 0.28578 0.30097 0.32463 0.33588 0.33686 Eigenvalues --- 0.33796 0.34222 0.34262 0.34294 0.34327 Eigenvalues --- 0.34560 0.34696 0.35034 0.35181 0.35599 Eigenvalues --- 0.37841 0.38472 0.42970 0.45497 0.49488 Eigenvalues --- 0.606591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.36900792D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02906 0.01536 -0.06341 -0.00509 0.02408 Iteration 1 RMS(Cart)= 0.00075649 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000701 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59078 0.00009 -0.00001 -0.00082 -0.00084 2.58994 R2 2.70098 0.00053 -0.00051 -0.00010 -0.00061 2.70037 R3 2.05056 0.00012 0.00014 0.00033 0.00048 2.05104 R4 2.84629 0.00042 -0.00011 0.00048 0.00037 2.84666 R5 2.06086 -0.00005 -0.00023 -0.00005 -0.00028 2.06058 R6 4.15740 0.01869 0.00000 0.00000 0.00000 4.15740 R7 2.91037 0.00076 0.00018 0.00009 0.00028 2.91065 R8 2.09540 -0.00003 0.00004 -0.00017 -0.00013 2.09527 R9 2.09873 0.00011 0.00006 0.00032 0.00038 2.09910 R10 2.84617 0.00043 -0.00004 0.00044 0.00040 2.84658 R11 2.09524 0.00000 0.00012 -0.00011 0.00000 2.09524 R12 2.09877 0.00010 0.00001 0.00029 0.00030 2.09908 R13 2.59052 0.00019 -0.00002 -0.00040 -0.00042 2.59010 R14 2.06064 0.00001 -0.00017 0.00009 -0.00008 2.06057 R15 4.15817 0.01862 0.00000 0.00000 0.00000 4.15817 R16 2.05049 0.00015 0.00015 0.00042 0.00057 2.05106 R17 2.66909 0.00013 0.00015 0.00009 0.00024 2.66933 R18 2.60653 -0.00138 0.00002 -0.00005 -0.00003 2.60651 R19 2.02528 0.00004 0.00014 0.00004 0.00018 2.02546 R20 2.74631 0.00003 0.00024 0.00015 0.00039 2.74670 R21 2.07606 -0.00018 -0.00026 -0.00043 -0.00069 2.07537 R22 2.07381 -0.00003 -0.00024 -0.00001 -0.00025 2.07356 R23 2.74685 -0.00006 0.00014 -0.00007 0.00007 2.74692 R24 2.66892 0.00013 0.00012 0.00018 0.00029 2.66921 R25 2.02551 -0.00003 -0.00004 -0.00008 -0.00012 2.02539 A1 2.06367 0.00040 0.00013 0.00005 0.00018 2.06385 A2 2.12723 -0.00023 -0.00049 0.00000 -0.00049 2.12674 A3 2.07662 -0.00011 0.00041 -0.00005 0.00036 2.07698 A4 2.11697 -0.00053 0.00003 0.00045 0.00048 2.11745 A5 2.11572 0.00025 -0.00016 -0.00013 -0.00028 2.11543 A6 1.65242 0.00022 -0.00045 -0.00060 -0.00105 1.65137 A7 1.99887 0.00025 0.00033 -0.00005 0.00028 1.99915 A8 1.65715 0.00051 0.00019 0.00032 0.00050 1.65765 A9 1.70386 -0.00065 -0.00033 -0.00049 -0.00081 1.70305 A10 1.97564 0.00024 -0.00002 -0.00014 -0.00016 1.97548 A11 1.92082 -0.00009 0.00021 -0.00007 0.00014 1.92096 A12 1.87641 -0.00003 -0.00014 0.00056 0.00042 1.87684 A13 1.92960 0.00022 0.00026 0.00001 0.00027 1.92987 A14 1.91116 -0.00037 -0.00020 0.00007 -0.00013 1.91103 A15 1.84483 0.00001 -0.00013 -0.00044 -0.00057 1.84425 A16 1.97560 0.00026 0.00002 -0.00016 -0.00013 1.97547 A17 1.92967 0.00021 0.00026 -0.00007 0.00019 1.92986 A18 1.91100 -0.00036 -0.00022 0.00024 0.00002 1.91103 A19 1.92059 -0.00009 0.00024 0.00004 0.00028 1.92087 A20 1.87664 -0.00005 -0.00022 0.00042 0.00021 1.87685 A21 1.84497 0.00001 -0.00012 -0.00049 -0.00061 1.84436 A22 2.11698 -0.00055 -0.00003 0.00039 0.00035 2.11733 A23 1.99912 0.00025 0.00029 -0.00019 0.00010 1.99921 A24 1.65922 0.00048 0.00015 -0.00047 -0.00033 1.65890 A25 2.11601 0.00027 -0.00009 -0.00014 -0.00021 2.11580 A26 1.65129 0.00022 -0.00045 -0.00039 -0.00083 1.65046 A27 1.70132 -0.00061 -0.00021 0.00073 0.00052 1.70184 A28 2.06359 0.00036 0.00016 0.00011 0.00027 2.06386 A29 2.07653 -0.00008 0.00042 -0.00003 0.00039 2.07692 A30 2.12728 -0.00021 -0.00050 -0.00001 -0.00052 2.12676 A31 1.78543 0.00036 0.00017 -0.00069 -0.00053 1.78490 A32 1.88276 -0.00101 -0.00002 -0.00041 -0.00043 1.88232 A33 1.43630 0.00057 0.00131 -0.00022 0.00108 1.43738 A34 1.91370 0.00021 0.00005 0.00005 0.00010 1.91381 A35 1.94331 -0.00009 0.00012 0.00040 0.00052 1.94384 A36 2.34345 -0.00005 -0.00087 0.00013 -0.00071 2.34274 A37 1.86888 -0.00013 -0.00014 0.00001 -0.00009 1.86878 A38 1.89088 0.00009 0.00003 -0.00053 -0.00051 1.89038 A39 1.89805 -0.00010 -0.00030 -0.00024 -0.00054 1.89751 A40 1.85926 -0.00017 0.00000 -0.00005 -0.00002 1.85925 A41 2.02097 0.00013 0.00048 0.00109 0.00157 2.02254 A42 1.89058 0.00012 0.00011 -0.00031 -0.00021 1.89038 A43 1.89760 -0.00009 -0.00036 -0.00004 -0.00040 1.89720 A44 1.88113 -0.00092 0.00005 0.00034 0.00040 1.88153 A45 1.78325 0.00038 0.00006 -0.00011 -0.00005 1.78320 A46 1.43910 0.00049 0.00123 -0.00130 -0.00009 1.43901 A47 1.91406 0.00018 0.00003 -0.00007 -0.00003 1.91403 A48 2.34340 -0.00005 -0.00089 0.00009 -0.00080 2.34260 A49 1.94328 -0.00006 0.00022 0.00049 0.00071 1.94400 A50 1.86859 -0.00009 -0.00008 0.00010 0.00005 1.86865 D1 -0.55580 0.00026 0.00035 0.00072 0.00107 -0.55474 D2 2.94407 0.00032 -0.00040 -0.00020 -0.00061 2.94346 D3 1.16656 0.00090 0.00029 0.00079 0.00108 1.16765 D4 2.77709 -0.00012 0.00000 0.00069 0.00069 2.77778 D5 -0.00622 -0.00006 -0.00076 -0.00023 -0.00099 -0.00721 D6 -1.78373 0.00052 -0.00006 0.00077 0.00071 -1.78302 D7 0.00087 -0.00001 -0.00011 -0.00029 -0.00041 0.00047 D8 -2.95438 -0.00036 -0.00049 -0.00068 -0.00117 -2.95555 D9 2.95684 0.00034 0.00013 -0.00027 -0.00014 2.95670 D10 0.00158 -0.00001 -0.00025 -0.00065 -0.00090 0.00068 D11 0.52902 -0.00029 -0.00030 -0.00028 -0.00058 0.52843 D12 2.69798 0.00010 0.00018 -0.00043 -0.00024 2.69774 D13 -1.58399 0.00004 0.00006 -0.00068 -0.00062 -1.58461 D14 -2.94848 -0.00034 0.00032 0.00055 0.00088 -2.94760 D15 -0.77952 0.00006 0.00081 0.00041 0.00122 -0.77830 D16 1.22170 0.00000 0.00069 0.00016 0.00084 1.22254 D17 -1.19072 -0.00077 0.00011 0.00015 0.00026 -1.19046 D18 0.97824 -0.00038 0.00059 0.00001 0.00060 0.97885 D19 2.97946 -0.00044 0.00047 -0.00024 0.00023 2.97969 D20 -3.03321 0.00020 -0.00013 -0.00061 -0.00074 -3.03395 D21 -1.01584 0.00020 0.00000 -0.00104 -0.00104 -1.01688 D22 1.32545 0.00021 -0.00047 -0.00102 -0.00151 1.32394 D23 -0.90359 -0.00023 -0.00014 -0.00020 -0.00034 -0.90393 D24 1.11378 -0.00023 -0.00001 -0.00063 -0.00064 1.11314 D25 -2.82812 -0.00022 -0.00048 -0.00061 -0.00111 -2.82923 D26 1.11388 0.00002 0.00017 -0.00026 -0.00009 1.11380 D27 3.13125 0.00002 0.00030 -0.00070 -0.00038 3.13087 D28 -0.81065 0.00003 -0.00017 -0.00068 -0.00085 -0.81150 D29 0.00138 -0.00001 -0.00005 -0.00052 -0.00057 0.00081 D30 2.16528 0.00023 0.00049 -0.00063 -0.00015 2.16513 D31 -2.09204 0.00015 0.00036 -0.00112 -0.00076 -2.09280 D32 -2.16278 -0.00023 -0.00051 -0.00033 -0.00084 -2.16362 D33 0.00111 0.00001 0.00003 -0.00045 -0.00042 0.00069 D34 2.02698 -0.00008 -0.00010 -0.00094 -0.00103 2.02595 D35 2.09464 -0.00015 -0.00038 0.00016 -0.00022 2.09442 D36 -2.02465 0.00009 0.00016 0.00004 0.00020 -2.02445 D37 0.00122 0.00001 0.00003 -0.00045 -0.00041 0.00081 D38 -0.53092 0.00031 0.00035 0.00107 0.00142 -0.52950 D39 2.94475 0.00037 -0.00020 0.00094 0.00074 2.94549 D40 1.18878 0.00077 -0.00010 0.00039 0.00030 1.18908 D41 -2.69977 -0.00009 -0.00020 0.00125 0.00105 -2.69872 D42 0.77590 -0.00003 -0.00075 0.00111 0.00037 0.77627 D43 -0.98007 0.00037 -0.00064 0.00056 -0.00008 -0.98015 D44 1.58202 -0.00002 -0.00006 0.00157 0.00151 1.58354 D45 -1.22549 0.00003 -0.00061 0.00144 0.00083 -1.22466 D46 -2.98146 0.00043 -0.00051 0.00089 0.00039 -2.98107 D47 0.55530 -0.00026 -0.00024 -0.00059 -0.00083 0.55447 D48 -2.77834 0.00012 0.00025 -0.00019 0.00006 -2.77828 D49 -2.94264 -0.00034 0.00041 -0.00045 -0.00003 -2.94268 D50 0.00691 0.00004 0.00091 -0.00005 0.00086 0.00776 D51 -1.16881 -0.00087 -0.00013 0.00014 0.00002 -1.16880 D52 1.78074 -0.00048 0.00037 0.00054 0.00091 1.78164 D53 -1.10886 0.00021 0.00014 -0.00103 -0.00089 -1.10975 D54 0.90727 0.00023 0.00022 -0.00102 -0.00079 0.90647 D55 2.83241 0.00023 0.00068 -0.00075 -0.00007 2.83234 D56 1.02091 -0.00024 0.00004 -0.00077 -0.00071 1.02020 D57 3.03703 -0.00023 0.00013 -0.00076 -0.00061 3.03642 D58 -1.32101 -0.00023 0.00058 -0.00049 0.00011 -1.32090 D59 -3.12657 -0.00003 -0.00013 -0.00086 -0.00101 -3.12758 D60 -1.11045 -0.00002 -0.00005 -0.00086 -0.00091 -1.11136 D61 0.81470 -0.00002 0.00040 -0.00059 -0.00019 0.81451 D62 1.98077 -0.00072 -0.00056 0.00026 -0.00029 1.98047 D63 -0.01399 0.00017 -0.00063 0.00105 0.00042 -0.01358 D64 -2.79383 0.00002 0.00096 -0.00017 0.00078 -2.79304 D65 -0.00266 0.00002 -0.00005 0.00088 0.00083 -0.00183 D66 -1.93079 -0.00004 -0.00016 0.00086 0.00070 -1.93009 D67 1.68844 -0.00022 0.00138 -0.00064 0.00075 1.68919 D68 1.92865 0.00004 0.00017 -0.00012 0.00005 1.92870 D69 0.00052 -0.00002 0.00005 -0.00013 -0.00008 0.00044 D70 -2.66344 -0.00021 0.00160 -0.00164 -0.00003 -2.66347 D71 -1.69134 0.00024 -0.00154 0.00156 0.00001 -1.69134 D72 2.66371 0.00018 -0.00166 0.00155 -0.00012 2.66359 D73 -0.00025 0.00000 -0.00011 0.00005 -0.00007 -0.00031 D74 2.05220 -0.00015 0.00109 -0.00218 -0.00108 2.05112 D75 -2.02091 0.00001 0.00151 -0.00133 0.00018 -2.02073 D76 0.02154 -0.00024 0.00095 -0.00152 -0.00058 0.02096 D77 -0.02123 0.00023 -0.00092 0.00144 0.00053 -0.02070 D78 -2.05209 0.00015 -0.00101 0.00224 0.00123 -2.05086 D79 2.02151 -0.00003 -0.00144 0.00111 -0.00032 2.02119 D80 -1.97883 0.00066 0.00045 -0.00114 -0.00070 -1.97952 D81 0.01317 -0.00013 0.00056 -0.00084 -0.00028 0.01288 D82 2.79354 0.00000 -0.00096 0.00022 -0.00072 2.79282 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.600182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146636 -0.675369 -0.570596 2 6 0 1.239238 -1.323111 0.226543 3 6 0 0.750040 -0.711251 1.513210 4 6 0 0.724372 0.828451 1.481258 5 6 0 1.192734 1.402322 0.169625 6 6 0 2.122099 0.753078 -0.600677 7 1 0 2.752025 -1.206716 -1.298047 8 1 0 1.089222 -2.400550 0.151600 9 1 0 -0.251596 -1.112418 1.768467 10 1 0 -0.290069 1.206270 1.721047 11 1 0 1.005045 2.469699 0.049375 12 1 0 2.708940 1.273738 -1.350720 13 6 0 -0.509339 -0.703784 -0.956215 14 8 0 -1.584782 -1.179444 -0.173614 15 6 0 -2.300908 -0.015022 0.320265 16 6 0 -0.532170 0.674991 -0.986880 17 1 0 -3.321707 -0.040662 -0.084015 18 1 0 -2.219467 0.010646 1.414220 19 8 0 -1.622874 1.149407 -0.225032 20 1 0 1.388885 1.226850 2.277212 21 1 0 1.426263 -1.053945 2.325094 22 1 0 -0.146877 -1.460532 -1.623125 23 1 0 -0.194210 1.412803 -1.686985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370537 0.000000 3 C 2.508787 1.506386 0.000000 4 C 2.914518 2.543347 1.540247 0.000000 5 C 2.403051 2.726424 2.543303 1.506344 0.000000 6 C 1.428975 2.402976 2.914673 2.508739 1.370621 7 H 1.085362 2.150918 3.486631 3.997226 3.375282 8 H 2.148474 1.090411 2.196078 3.511062 3.804323 9 H 3.378423 2.155112 1.108768 2.191341 3.311541 10 H 3.837932 3.312112 2.191326 1.108755 2.155006 11 H 3.402800 3.804161 3.510881 2.196079 1.090404 12 H 2.173431 3.375116 3.997445 3.486674 2.151015 13 C 2.683973 2.200000 2.772030 3.132261 2.932618 14 O 3.786181 2.855845 2.918214 3.478856 3.807614 15 C 4.583703 3.775250 3.349050 3.348384 3.773206 16 C 3.028657 2.933035 3.133079 2.773835 2.200411 17 H 5.526517 4.747983 4.424923 4.424500 4.746231 18 H 4.844890 3.892572 3.057598 3.056058 3.889588 19 O 4.202193 3.809061 3.480554 2.919590 2.854359 20 H 3.507511 3.275659 2.179004 1.110784 2.123956 21 H 3.007869 2.123993 1.110799 2.179019 3.276253 22 H 2.642820 2.315484 3.347010 3.954202 3.633791 23 H 3.329617 3.633399 3.955308 3.350079 2.317482 6 7 8 9 10 6 C 0.000000 7 H 2.173459 0.000000 8 H 3.402664 2.508312 0.000000 9 H 3.837622 4.293500 2.464008 0.000000 10 H 3.378511 4.918512 4.168304 2.319492 0.000000 11 H 2.148759 4.287600 4.872049 4.167252 2.463343 12 H 1.085374 2.481388 4.287289 4.918115 4.293526 13 C 3.028748 3.317572 2.581020 2.767183 3.296076 14 O 4.202141 4.480289 2.957560 2.356598 3.310234 15 C 4.582695 5.437941 4.148756 2.738840 2.738104 16 C 2.683355 3.797839 3.658415 3.296285 2.770151 17 H 5.525576 6.302680 5.008082 3.742450 3.742181 18 H 4.843574 5.792589 4.284331 2.293312 2.290466 19 O 3.784575 5.083544 4.483248 3.312144 2.359412 20 H 3.007375 4.534630 4.214980 2.902098 1.768793 21 H 3.508512 3.861105 2.578957 1.768747 2.901593 22 H 3.330724 2.928093 2.358224 3.411018 4.279698 23 H 2.642081 3.961497 4.423715 4.280209 3.415630 11 12 13 14 15 11 H 0.000000 12 H 2.508755 0.000000 13 C 3.657262 3.797835 0.000000 14 O 4.480310 5.083280 1.412549 0.000000 15 C 4.144459 5.436145 2.305106 1.453489 0.000000 16 C 2.580278 3.315973 1.379305 2.282176 2.305034 17 H 5.004048 6.300865 3.018258 2.078885 1.098240 18 H 4.278694 5.790466 3.008971 2.083351 1.097282 19 O 2.953714 4.477415 2.282303 2.329731 1.453607 20 H 2.579780 3.860912 4.217303 4.543071 4.357345 21 H 4.215732 4.535966 3.825723 3.914803 4.357810 22 H 4.423901 3.963096 1.071828 2.060986 3.241313 23 H 2.360125 2.925867 2.261255 3.308131 3.241283 16 17 18 19 20 16 C 0.000000 17 H 3.018086 0.000000 18 H 3.008921 1.860718 0.000000 19 O 1.412486 2.078987 2.083230 0.000000 20 H 3.827440 5.419562 3.904371 3.916365 0.000000 21 H 4.218277 5.419758 3.905688 4.544793 2.281604 22 H 2.261353 3.803214 3.960487 3.308325 4.979278 23 H 1.071789 3.803067 3.960452 2.061010 4.272661 21 22 23 21 H 0.000000 22 H 4.269487 0.000000 23 H 4.980719 2.874434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025367 0.712032 -0.700461 2 6 0 -1.132698 1.363061 0.110511 3 6 0 -0.694558 0.772880 1.425394 4 6 0 -0.693825 -0.767364 1.428576 5 6 0 -1.130320 -1.363357 0.115816 6 6 0 -2.023950 -0.716939 -0.697923 7 1 0 -2.598559 1.236351 -1.458452 8 1 0 -0.962282 2.435953 0.016398 9 1 0 0.305171 1.163559 1.703382 10 1 0 0.306073 -1.155926 1.708863 11 1 0 -0.956942 -2.436085 0.025401 12 1 0 -2.595607 -1.245031 -1.454470 13 6 0 0.641518 0.688823 -1.001946 14 8 0 1.699686 1.164796 -0.196324 15 6 0 2.380227 0.000539 0.345893 16 6 0 0.642086 -0.690482 -1.001154 17 1 0 3.413517 0.000495 -0.026186 18 1 0 2.264018 0.001130 1.437004 19 8 0 1.700160 -1.164934 -0.194624 20 1 0 -1.389643 -1.136751 2.211668 21 1 0 -1.390103 1.144850 2.207526 22 1 0 0.312991 1.435918 -1.696736 23 1 0 0.313926 -1.438515 -1.695047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9010907 1.0914767 1.0145572 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1282371407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000761 0.000016 0.000160 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.786195642866E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9998 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 0.000115509 0.000075316 -0.000098093 2 6 0.015068216 -0.005414034 0.010504977 3 6 0.000026875 -0.000016280 0.000014719 4 6 -0.000007400 0.000003691 -0.000013410 5 6 0.014885687 0.006311467 0.010105715 6 6 0.000060929 -0.000004650 -0.000045192 7 1 0.000009987 0.000006325 -0.000050377 8 1 -0.000035164 -0.000043814 0.000011934 9 1 0.000023777 -0.000008690 0.000000555 10 1 0.000025273 0.000003500 0.000001770 11 1 0.000007195 0.000042451 0.000017680 12 1 0.000014141 -0.000003977 -0.000031944 13 6 -0.015268192 0.005350024 -0.010419836 14 8 0.000080650 -0.000026616 0.000013909 15 6 -0.000104755 0.000041496 0.000016822 16 6 -0.014995776 -0.006304435 -0.010058285 17 1 0.000032527 -0.000001876 -0.000037769 18 1 0.000044840 -0.000007171 0.000028413 19 8 0.000037264 -0.000027810 -0.000004421 20 1 -0.000011677 0.000016296 0.000009019 21 1 -0.000013379 -0.000008730 0.000004181 22 1 -0.000016109 0.000018048 0.000005439 23 1 0.000019584 -0.000000533 0.000024194 ------------------------------------------------------------------- Cartesian Forces: Max 0.015268192 RMS 0.004610070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018739914 RMS 0.002136767 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.69D-06 DEPred=-1.60D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-03 DXNew= 2.4000D+00 2.2779D-02 Trust test= 1.05D+00 RLast= 7.59D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00491 0.00876 0.01339 0.01627 Eigenvalues --- 0.01750 0.01785 0.02052 0.02348 0.02796 Eigenvalues --- 0.02852 0.03183 0.03363 0.04015 0.04400 Eigenvalues --- 0.04795 0.05206 0.06064 0.06599 0.07157 Eigenvalues --- 0.07473 0.07654 0.07991 0.08408 0.08481 Eigenvalues --- 0.09015 0.09579 0.10814 0.11032 0.11538 Eigenvalues --- 0.11696 0.12199 0.12783 0.14496 0.15080 Eigenvalues --- 0.15707 0.19848 0.20765 0.25716 0.25757 Eigenvalues --- 0.28427 0.31309 0.33206 0.33528 0.33727 Eigenvalues --- 0.34015 0.34239 0.34294 0.34310 0.34352 Eigenvalues --- 0.34537 0.34806 0.34967 0.35173 0.37045 Eigenvalues --- 0.38432 0.39849 0.42832 0.45088 0.51912 Eigenvalues --- 0.626101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.28798688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06161 -0.00942 -0.07910 0.01777 0.00914 Iteration 1 RMS(Cart)= 0.00047048 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58994 0.00055 0.00006 0.00042 0.00048 2.59042 R2 2.70037 0.00072 -0.00009 -0.00009 -0.00017 2.70020 R3 2.05104 0.00004 0.00014 0.00005 0.00019 2.05122 R4 2.84666 0.00025 -0.00010 -0.00002 -0.00012 2.84653 R5 2.06058 0.00005 -0.00007 0.00012 0.00005 2.06063 R6 4.15740 0.01874 0.00000 0.00000 0.00000 4.15740 R7 2.91065 0.00070 -0.00008 0.00013 0.00006 2.91070 R8 2.09527 -0.00002 -0.00007 -0.00001 -0.00008 2.09519 R9 2.09910 0.00000 0.00005 0.00001 0.00005 2.09916 R10 2.84658 0.00028 -0.00010 0.00003 -0.00006 2.84651 R11 2.09524 -0.00002 -0.00005 0.00000 -0.00005 2.09519 R12 2.09908 0.00001 0.00004 0.00002 0.00006 2.09913 R13 2.59010 0.00044 0.00006 0.00012 0.00018 2.59028 R14 2.06057 0.00004 -0.00002 0.00008 0.00006 2.06063 R15 4.15817 0.01870 0.00000 0.00000 0.00000 4.15817 R16 2.05106 0.00003 0.00014 0.00004 0.00018 2.05124 R17 2.66933 -0.00001 0.00007 -0.00012 -0.00005 2.66928 R18 2.60651 -0.00130 -0.00003 0.00007 0.00004 2.60655 R19 2.02546 -0.00002 0.00003 -0.00006 -0.00003 2.02544 R20 2.74670 -0.00003 0.00005 0.00013 0.00018 2.74687 R21 2.07537 -0.00002 -0.00019 0.00000 -0.00019 2.07518 R22 2.07356 0.00003 -0.00005 0.00007 0.00002 2.07359 R23 2.74692 -0.00007 0.00000 0.00002 0.00002 2.74694 R24 2.66921 0.00000 0.00004 -0.00007 -0.00003 2.66918 R25 2.02539 -0.00001 -0.00004 -0.00002 -0.00006 2.02533 A1 2.06385 0.00031 0.00001 -0.00006 -0.00006 2.06379 A2 2.12674 -0.00014 -0.00007 0.00007 0.00000 2.12673 A3 2.07698 -0.00011 0.00006 -0.00009 -0.00002 2.07696 A4 2.11745 -0.00058 0.00011 -0.00002 0.00009 2.11754 A5 2.11543 0.00027 0.00002 0.00008 0.00010 2.11554 A6 1.65137 0.00029 -0.00033 -0.00025 -0.00058 1.65079 A7 1.99915 0.00026 0.00003 -0.00011 -0.00009 1.99906 A8 1.65765 0.00043 0.00006 0.00061 0.00067 1.65832 A9 1.70305 -0.00063 -0.00018 -0.00018 -0.00036 1.70268 A10 1.97548 0.00031 0.00002 -0.00006 -0.00005 1.97543 A11 1.92096 -0.00012 -0.00004 -0.00001 -0.00005 1.92091 A12 1.87684 -0.00008 0.00010 -0.00002 0.00008 1.87692 A13 1.92987 0.00018 0.00000 0.00018 0.00018 1.93005 A14 1.91103 -0.00036 -0.00002 0.00008 0.00006 1.91109 A15 1.84425 0.00004 -0.00007 -0.00017 -0.00024 1.84401 A16 1.97547 0.00034 0.00004 -0.00001 0.00002 1.97549 A17 1.92986 0.00017 -0.00003 0.00015 0.00013 1.92999 A18 1.91103 -0.00037 0.00001 0.00008 0.00009 1.91112 A19 1.92087 -0.00012 0.00001 0.00000 0.00001 1.92088 A20 1.87685 -0.00010 0.00004 -0.00003 0.00001 1.87686 A21 1.84436 0.00005 -0.00007 -0.00021 -0.00028 1.84408 A22 2.11733 -0.00056 0.00008 0.00007 0.00015 2.11748 A23 1.99921 0.00026 0.00000 -0.00011 -0.00011 1.99910 A24 1.65890 0.00040 0.00008 0.00003 0.00011 1.65901 A25 2.11580 0.00025 0.00003 -0.00011 -0.00007 2.11572 A26 1.65046 0.00031 -0.00025 -0.00007 -0.00032 1.65013 A27 1.70184 -0.00061 -0.00014 0.00051 0.00037 1.70221 A28 2.06386 0.00031 0.00000 -0.00004 -0.00004 2.06382 A29 2.07692 -0.00011 0.00009 -0.00005 0.00004 2.07696 A30 2.12676 -0.00015 -0.00009 0.00003 -0.00006 2.12670 A31 1.78490 0.00035 -0.00018 -0.00033 -0.00051 1.78439 A32 1.88232 -0.00098 0.00006 -0.00032 -0.00026 1.88207 A33 1.43738 0.00054 0.00023 0.00043 0.00067 1.43804 A34 1.91381 0.00020 0.00002 0.00002 0.00004 1.91385 A35 1.94384 -0.00012 0.00005 0.00010 0.00016 1.94399 A36 2.34274 0.00000 -0.00014 -0.00005 -0.00019 2.34254 A37 1.86878 -0.00010 -0.00007 0.00006 -0.00001 1.86878 A38 1.89038 0.00013 -0.00011 -0.00008 -0.00019 1.89019 A39 1.89751 -0.00008 -0.00011 -0.00020 -0.00031 1.89720 A40 1.85925 -0.00018 0.00004 -0.00011 -0.00007 1.85918 A41 2.02254 0.00004 0.00034 0.00043 0.00077 2.02330 A42 1.89038 0.00013 -0.00006 -0.00003 -0.00010 1.89028 A43 1.89720 -0.00007 -0.00012 -0.00004 -0.00017 1.89703 A44 1.88153 -0.00093 -0.00005 0.00028 0.00023 1.88176 A45 1.78320 0.00037 -0.00008 0.00000 -0.00008 1.78312 A46 1.43901 0.00049 0.00027 -0.00041 -0.00013 1.43887 A47 1.91403 0.00017 0.00002 -0.00005 -0.00003 1.91400 A48 2.34260 0.00001 -0.00022 0.00001 -0.00021 2.34239 A49 1.94400 -0.00011 0.00012 0.00011 0.00023 1.94423 A50 1.86865 -0.00008 -0.00005 0.00011 0.00007 1.86871 D1 -0.55474 0.00025 0.00033 -0.00013 0.00020 -0.55453 D2 2.94346 0.00034 -0.00020 0.00007 -0.00013 2.94333 D3 1.16765 0.00085 0.00021 0.00043 0.00065 1.16829 D4 2.77778 -0.00011 0.00034 0.00037 0.00071 2.77849 D5 -0.00721 -0.00002 -0.00020 0.00057 0.00037 -0.00684 D6 -1.78302 0.00048 0.00022 0.00093 0.00115 -1.78188 D7 0.00047 0.00000 -0.00009 -0.00016 -0.00025 0.00022 D8 -2.95555 -0.00035 -0.00010 0.00016 0.00006 -2.95550 D9 2.95670 0.00034 -0.00011 -0.00062 -0.00073 2.95597 D10 0.00068 0.00000 -0.00012 -0.00031 -0.00043 0.00025 D11 0.52843 -0.00026 -0.00027 0.00039 0.00011 0.52855 D12 2.69774 0.00011 -0.00028 0.00056 0.00028 2.69802 D13 -1.58461 0.00006 -0.00033 0.00034 0.00001 -1.58459 D14 -2.94760 -0.00033 0.00022 0.00023 0.00046 -2.94714 D15 -0.77830 0.00005 0.00021 0.00041 0.00063 -0.77767 D16 1.22254 -0.00001 0.00017 0.00019 0.00036 1.22290 D17 -1.19046 -0.00077 0.00006 0.00030 0.00036 -1.19010 D18 0.97885 -0.00039 0.00005 0.00048 0.00053 0.97937 D19 2.97969 -0.00045 0.00000 0.00026 0.00026 2.97995 D20 -3.03395 0.00020 -0.00010 -0.00037 -0.00047 -3.03442 D21 -1.01688 0.00019 -0.00014 -0.00062 -0.00076 -1.01764 D22 1.32394 0.00025 -0.00021 -0.00058 -0.00079 1.32315 D23 -0.90393 -0.00028 -0.00003 -0.00034 -0.00037 -0.90430 D24 1.11314 -0.00028 -0.00007 -0.00059 -0.00066 1.11248 D25 -2.82923 -0.00023 -0.00014 -0.00055 -0.00069 -2.82991 D26 1.11380 -0.00003 -0.00002 -0.00037 -0.00039 1.11341 D27 3.13087 -0.00003 -0.00006 -0.00062 -0.00068 3.13018 D28 -0.81150 0.00002 -0.00013 -0.00058 -0.00071 -0.81221 D29 0.00081 -0.00001 0.00002 -0.00037 -0.00035 0.00046 D30 2.16513 0.00021 0.00003 -0.00026 -0.00023 2.16490 D31 -2.09280 0.00015 -0.00006 -0.00038 -0.00044 -2.09324 D32 -2.16362 -0.00022 0.00005 -0.00044 -0.00039 -2.16402 D33 0.00069 0.00000 0.00006 -0.00033 -0.00027 0.00042 D34 2.02595 -0.00006 -0.00003 -0.00045 -0.00048 2.02547 D35 2.09442 -0.00016 0.00015 -0.00039 -0.00024 2.09418 D36 -2.02445 0.00006 0.00016 -0.00028 -0.00012 -2.02457 D37 0.00081 0.00000 0.00006 -0.00040 -0.00033 0.00048 D38 -0.52950 0.00025 0.00020 0.00010 0.00030 -0.52919 D39 2.94549 0.00034 -0.00015 0.00061 0.00046 2.94595 D40 1.18908 0.00077 -0.00003 0.00004 0.00002 1.18909 D41 -2.69872 -0.00013 0.00021 -0.00010 0.00012 -2.69860 D42 0.77627 -0.00004 -0.00015 0.00041 0.00027 0.77654 D43 -0.98015 0.00040 -0.00002 -0.00015 -0.00017 -0.98032 D44 1.58354 -0.00006 0.00027 0.00017 0.00044 1.58398 D45 -1.22466 0.00002 -0.00009 0.00068 0.00059 -1.22407 D46 -2.98107 0.00046 0.00003 0.00012 0.00015 -2.98092 D47 0.55447 -0.00026 -0.00019 0.00016 -0.00002 0.55444 D48 -2.77828 0.00011 -0.00016 -0.00017 -0.00033 -2.77860 D49 -2.94268 -0.00036 0.00019 -0.00038 -0.00019 -2.94287 D50 0.00776 0.00001 0.00021 -0.00071 -0.00049 0.00727 D51 -1.16880 -0.00083 -0.00014 0.00016 0.00002 -1.16877 D52 1.78164 -0.00046 -0.00011 -0.00017 -0.00028 1.78136 D53 -1.10975 0.00027 0.00004 -0.00043 -0.00038 -1.11013 D54 0.90647 0.00027 0.00002 -0.00038 -0.00036 0.90612 D55 2.83234 0.00022 0.00020 -0.00034 -0.00014 2.83220 D56 1.02020 -0.00019 0.00010 -0.00036 -0.00027 1.01993 D57 3.03642 -0.00019 0.00007 -0.00032 -0.00024 3.03618 D58 -1.32090 -0.00024 0.00025 -0.00028 -0.00003 -1.32093 D59 -3.12758 0.00002 0.00006 -0.00040 -0.00034 -3.12793 D60 -1.11136 0.00002 0.00003 -0.00035 -0.00032 -1.11168 D61 0.81451 -0.00003 0.00021 -0.00031 -0.00010 0.81440 D62 1.98047 -0.00070 -0.00024 -0.00002 -0.00026 1.98021 D63 -0.01358 0.00016 -0.00023 0.00049 0.00026 -0.01331 D64 -2.79304 0.00000 -0.00005 0.00035 0.00030 -2.79274 D65 -0.00183 0.00002 0.00002 0.00057 0.00059 -0.00124 D66 -1.93009 -0.00002 0.00012 0.00045 0.00058 -1.92951 D67 1.68919 -0.00020 0.00027 0.00026 0.00053 1.68972 D68 1.92870 0.00003 -0.00015 0.00004 -0.00012 1.92858 D69 0.00044 -0.00002 -0.00005 -0.00008 -0.00013 0.00031 D70 -2.66347 -0.00020 0.00009 -0.00027 -0.00018 -2.66364 D71 -1.69134 0.00023 -0.00032 0.00028 -0.00004 -1.69138 D72 2.66359 0.00018 -0.00021 0.00017 -0.00005 2.66354 D73 -0.00031 0.00000 -0.00007 -0.00003 -0.00010 -0.00041 D74 2.05112 -0.00011 0.00030 -0.00084 -0.00054 2.05058 D75 -2.02073 -0.00003 0.00058 -0.00049 0.00009 -2.02064 D76 0.02096 -0.00024 0.00041 -0.00070 -0.00030 0.02066 D77 -0.02070 0.00023 -0.00043 0.00066 0.00022 -0.02048 D78 -2.05086 0.00011 -0.00030 0.00083 0.00052 -2.05034 D79 2.02119 0.00001 -0.00060 0.00034 -0.00026 2.02093 D80 -1.97952 0.00067 0.00039 -0.00066 -0.00027 -1.97980 D81 0.01288 -0.00013 0.00030 -0.00037 -0.00006 0.01282 D82 2.79282 0.00002 0.00010 -0.00024 -0.00014 2.79269 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-3.200039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146221 -0.675409 -0.570728 2 6 0 1.238825 -1.323026 0.226952 3 6 0 0.750087 -0.711046 1.513660 4 6 0 0.724442 0.828682 1.481477 5 6 0 1.192819 1.402370 0.169808 6 6 0 2.121988 0.752952 -0.600753 7 1 0 2.750884 -1.206908 -1.298820 8 1 0 1.088326 -2.400429 0.152075 9 1 0 -0.251354 -1.112325 1.769335 10 1 0 -0.289897 1.206677 1.721294 11 1 0 1.005485 2.469860 0.049714 12 1 0 2.708618 1.273591 -1.351116 13 6 0 -0.509204 -0.703778 -0.956655 14 8 0 -1.584519 -1.179726 -0.174101 15 6 0 -2.300830 -0.015417 0.320048 16 6 0 -0.531994 0.675032 -0.986828 17 1 0 -3.321340 -0.041011 -0.084692 18 1 0 -2.219076 0.009838 1.414002 19 8 0 -1.622673 1.149167 -0.224797 20 1 0 1.388869 1.227297 2.277437 21 1 0 1.426489 -1.053698 2.325451 22 1 0 -0.146748 -1.460143 -1.623981 23 1 0 -0.193919 1.412899 -1.686773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370791 0.000000 3 C 2.509011 1.506321 0.000000 4 C 2.914668 2.543279 1.540278 0.000000 5 C 2.403026 2.726383 2.543321 1.506311 0.000000 6 C 1.428882 2.403072 2.914815 2.508895 1.370716 7 H 1.085461 2.151229 3.486992 3.997517 3.375317 8 H 2.148786 1.090438 2.195982 3.510966 3.804276 9 H 3.378633 2.154988 1.108728 2.191472 3.311769 10 H 3.838006 3.312016 2.191425 1.108728 2.154961 11 H 3.402785 3.804188 3.510916 2.195996 1.090437 12 H 2.173453 3.375353 3.997696 3.486901 2.151148 13 C 2.683473 2.200000 2.772783 3.132859 2.932859 14 O 3.785507 2.855284 2.918661 3.479359 3.807768 15 C 4.583158 3.774608 3.349135 3.348685 3.773364 16 C 3.028146 2.932797 3.133271 2.773945 2.200411 17 H 5.525660 4.747188 4.424952 4.424659 4.746131 18 H 4.844021 3.891361 3.057047 3.056036 3.889498 19 O 4.201584 3.808410 3.480319 2.919423 2.854263 20 H 3.507979 3.275843 2.179121 1.110814 2.123955 21 H 3.008151 2.124019 1.110826 2.179110 3.276229 22 H 2.642510 2.316153 3.348172 3.954942 3.634020 23 H 3.329090 3.633233 3.955384 3.350001 2.317336 6 7 8 9 10 6 C 0.000000 7 H 2.173443 0.000000 8 H 3.402796 2.508722 0.000000 9 H 3.837881 4.293711 2.463633 0.000000 10 H 3.378604 4.918621 4.168113 2.319820 0.000000 11 H 2.148828 4.287608 4.872070 4.167588 2.463296 12 H 1.085470 2.481410 4.287581 4.918460 4.293632 13 C 3.028514 3.316383 2.580700 2.768469 3.296870 14 O 4.201840 4.479001 2.956452 2.357714 3.311116 15 C 4.582530 5.436930 4.147636 2.739342 2.738769 16 C 2.683048 3.796884 3.658005 3.296944 2.770412 17 H 5.525081 6.301217 5.006803 3.742987 3.742721 18 H 4.843169 5.791405 4.282611 2.292911 2.290978 19 O 3.784285 5.082579 4.482319 3.312314 2.359422 20 H 3.007731 4.535421 4.215197 2.902125 1.768608 21 H 3.508615 3.861714 2.579070 1.768576 2.901773 22 H 3.330457 2.926795 2.358797 3.412700 4.280571 23 H 2.641665 3.960525 4.423459 4.280740 3.415649 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 C 3.657737 3.797363 0.000000 14 O 4.480813 5.082829 1.412522 0.000000 15 C 4.145045 5.435890 2.305154 1.453582 0.000000 16 C 2.580633 3.315501 1.379329 2.282205 2.305087 17 H 5.004393 6.300191 3.017895 2.078753 1.098140 18 H 4.279110 5.790088 3.008808 2.083218 1.097295 19 O 2.954115 4.477070 2.282287 2.329757 1.453620 20 H 2.579476 3.861383 4.217948 4.543658 4.357704 21 H 4.215649 4.536219 3.826432 3.915331 4.358048 22 H 4.424231 3.962432 1.071814 2.061061 3.241382 23 H 2.360323 2.925200 2.261149 3.308118 3.241372 16 17 18 19 20 16 C 0.000000 17 H 3.017784 0.000000 18 H 3.008772 1.861091 0.000000 19 O 1.412471 2.078852 2.083130 0.000000 20 H 3.827549 5.419809 3.904483 3.916205 0.000000 21 H 4.218455 5.419983 3.905380 4.544642 2.281811 22 H 2.261272 3.802812 3.960395 3.308258 4.980112 23 H 1.071758 3.802799 3.960384 2.061131 4.272543 21 22 23 21 H 0.000000 22 H 4.270631 0.000000 23 H 4.980740 2.874115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024644 0.713021 -0.700393 2 6 0 -1.131963 1.363137 0.111727 3 6 0 -0.694638 0.771797 1.426286 4 6 0 -0.694301 -0.768480 1.428136 5 6 0 -1.130749 -1.363244 0.114842 6 6 0 -2.023884 -0.715860 -0.698832 7 1 0 -2.596839 1.238149 -1.458719 8 1 0 -0.960787 2.436012 0.018490 9 1 0 0.304938 1.162154 1.705118 10 1 0 0.305351 -1.157663 1.708331 11 1 0 -0.957982 -2.436054 0.023833 12 1 0 -2.595331 -1.243259 -1.456158 13 6 0 0.641743 0.689325 -1.001802 14 8 0 1.699779 1.164750 -0.195732 15 6 0 2.380127 0.000053 0.346034 16 6 0 0.641912 -0.690004 -1.001503 17 1 0 3.413200 -0.000031 -0.026352 18 1 0 2.263441 0.000310 1.437107 19 8 0 1.699717 -1.165007 -0.194971 20 1 0 -1.390251 -1.138472 2.210867 21 1 0 -1.390389 1.143338 2.208477 22 1 0 0.313521 1.436606 -1.696517 23 1 0 0.313555 -1.437509 -1.695825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007549 1.0915432 1.0147123 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1276381333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000352 0.000059 0.000111 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.786232043311E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9998 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 -0.000023975 -0.000089477 0.000014157 2 6 0.015199279 -0.005325915 0.010292837 3 6 0.000047883 0.000014563 0.000023939 4 6 0.000010700 -0.000011359 0.000011412 5 6 0.014933323 0.006291035 0.010045849 6 6 0.000023919 0.000064066 -0.000025762 7 1 -0.000011162 0.000020384 0.000012693 8 1 -0.000010188 -0.000023833 0.000001156 9 1 -0.000004442 0.000006346 -0.000005526 10 1 0.000001399 -0.000007202 -0.000007331 11 1 0.000002672 0.000024265 0.000005757 12 1 -0.000004763 -0.000024081 0.000012625 13 6 -0.015231117 0.005350933 -0.010363846 14 8 0.000057730 -0.000013573 0.000010664 15 6 0.000015282 0.000007916 -0.000003135 16 6 -0.014992113 -0.006306698 -0.010044353 17 1 -0.000019383 0.000002328 -0.000013947 18 1 0.000000718 -0.000003664 0.000022528 19 8 0.000030324 -0.000003536 -0.000011555 20 1 -0.000006920 -0.000003063 -0.000000583 21 1 -0.000008527 0.000004327 -0.000007721 22 1 -0.000014100 0.000006429 0.000013184 23 1 0.000003459 0.000019809 0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.015231117 RMS 0.004603574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018703860 RMS 0.002133368 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.64D-07 DEPred=-3.20D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.13D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00334 0.00450 0.00871 0.01337 0.01620 Eigenvalues --- 0.01759 0.01785 0.01953 0.02387 0.02722 Eigenvalues --- 0.02846 0.03061 0.03361 0.04314 0.04405 Eigenvalues --- 0.04754 0.05027 0.05574 0.06570 0.06987 Eigenvalues --- 0.07479 0.07648 0.07936 0.08415 0.08547 Eigenvalues --- 0.09007 0.09765 0.10729 0.10897 0.11535 Eigenvalues --- 0.11679 0.12184 0.12546 0.14555 0.14858 Eigenvalues --- 0.15659 0.19772 0.20798 0.25731 0.26548 Eigenvalues --- 0.29381 0.31587 0.33297 0.33713 0.33872 Eigenvalues --- 0.34049 0.34244 0.34294 0.34321 0.34340 Eigenvalues --- 0.34539 0.34843 0.35168 0.35705 0.37444 Eigenvalues --- 0.38497 0.39859 0.42928 0.46868 0.53912 Eigenvalues --- 0.618521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.26452730D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18442 -0.13005 -0.07715 0.01487 0.00791 Iteration 1 RMS(Cart)= 0.00035328 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 0.00030 0.00003 -0.00016 -0.00014 2.59028 R2 2.70020 0.00077 -0.00002 0.00009 0.00007 2.70026 R3 2.05122 -0.00002 0.00005 -0.00006 -0.00001 2.05121 R4 2.84653 0.00026 0.00002 -0.00002 0.00000 2.84654 R5 2.06063 0.00002 0.00002 0.00006 0.00008 2.06071 R6 4.15740 0.01870 0.00000 0.00000 0.00000 4.15740 R7 2.91070 0.00064 0.00003 -0.00013 -0.00009 2.91061 R8 2.09519 0.00000 -0.00002 0.00001 -0.00001 2.09518 R9 2.09916 -0.00001 0.00002 -0.00003 -0.00001 2.09915 R10 2.84651 0.00026 0.00003 -0.00004 -0.00001 2.84650 R11 2.09519 -0.00001 -0.00002 0.00001 -0.00002 2.09517 R12 2.09913 -0.00001 0.00003 -0.00002 0.00001 2.09914 R13 2.59028 0.00036 0.00000 0.00007 0.00007 2.59035 R14 2.06063 0.00002 0.00003 0.00005 0.00009 2.06071 R15 4.15817 0.01867 0.00000 0.00000 0.00000 4.15817 R16 2.05124 -0.00002 0.00005 -0.00005 0.00000 2.05124 R17 2.66928 -0.00001 0.00001 -0.00009 -0.00009 2.66919 R18 2.60655 -0.00130 0.00000 0.00003 0.00003 2.60658 R19 2.02544 -0.00002 -0.00001 -0.00005 -0.00006 2.02537 R20 2.74687 -0.00005 0.00002 0.00007 0.00009 2.74697 R21 2.07518 0.00002 -0.00006 0.00007 0.00001 2.07519 R22 2.07359 0.00002 0.00004 0.00002 0.00006 2.07364 R23 2.74694 -0.00005 0.00000 0.00002 0.00002 2.74696 R24 2.66918 -0.00001 -0.00001 -0.00006 -0.00007 2.66911 R25 2.02533 0.00000 -0.00002 0.00000 -0.00002 2.02531 A1 2.06379 0.00034 -0.00001 -0.00002 -0.00003 2.06376 A2 2.12673 -0.00016 0.00003 0.00004 0.00007 2.12681 A3 2.07696 -0.00011 -0.00004 -0.00002 -0.00006 2.07690 A4 2.11754 -0.00058 0.00004 -0.00001 0.00003 2.11757 A5 2.11554 0.00026 0.00002 0.00004 0.00005 2.11559 A6 1.65079 0.00032 -0.00020 -0.00008 -0.00029 1.65050 A7 1.99906 0.00027 -0.00003 -0.00003 -0.00006 1.99900 A8 1.65832 0.00040 0.00023 0.00021 0.00044 1.65875 A9 1.70268 -0.00062 -0.00007 -0.00012 -0.00019 1.70250 A10 1.97543 0.00033 -0.00003 0.00005 0.00002 1.97545 A11 1.92091 -0.00012 -0.00002 -0.00004 -0.00007 1.92084 A12 1.87692 -0.00009 0.00007 0.00004 0.00011 1.87702 A13 1.93005 0.00017 0.00004 -0.00011 -0.00007 1.92998 A14 1.91109 -0.00037 0.00003 0.00003 0.00006 1.91115 A15 1.84401 0.00005 -0.00008 0.00004 -0.00005 1.84396 A16 1.97549 0.00033 -0.00002 0.00000 -0.00002 1.97547 A17 1.92999 0.00017 0.00002 -0.00005 -0.00003 1.92995 A18 1.91112 -0.00038 0.00004 0.00001 0.00006 1.91117 A19 1.92088 -0.00012 0.00001 -0.00003 -0.00003 1.92085 A20 1.87686 -0.00009 0.00003 0.00006 0.00010 1.87695 A21 1.84408 0.00005 -0.00008 0.00002 -0.00007 1.84401 A22 2.11748 -0.00059 0.00004 0.00002 0.00006 2.11754 A23 1.99910 0.00027 -0.00004 -0.00005 -0.00008 1.99901 A24 1.65901 0.00040 0.00017 -0.00021 -0.00004 1.65897 A25 2.11572 0.00027 -0.00001 0.00001 -0.00001 2.11572 A26 1.65013 0.00032 -0.00013 0.00003 -0.00010 1.65004 A27 1.70221 -0.00062 -0.00002 0.00024 0.00022 1.70243 A28 2.06382 0.00031 -0.00002 -0.00001 -0.00003 2.06379 A29 2.07696 -0.00010 -0.00002 -0.00005 -0.00008 2.07689 A30 2.12670 -0.00015 0.00003 0.00007 0.00010 2.12680 A31 1.78439 0.00036 -0.00019 -0.00046 -0.00066 1.78373 A32 1.88207 -0.00097 0.00002 -0.00015 -0.00013 1.88193 A33 1.43804 0.00053 0.00007 0.00017 0.00024 1.43828 A34 1.91385 0.00020 -0.00001 0.00005 0.00004 1.91389 A35 1.94399 -0.00012 0.00002 0.00002 0.00004 1.94404 A36 2.34254 0.00000 0.00002 0.00010 0.00012 2.34266 A37 1.86878 -0.00011 0.00002 -0.00004 -0.00002 1.86876 A38 1.89019 0.00014 -0.00005 -0.00001 -0.00006 1.89013 A39 1.89720 -0.00006 -0.00007 -0.00006 -0.00013 1.89707 A40 1.85918 -0.00016 -0.00004 0.00002 -0.00002 1.85916 A41 2.02330 0.00000 0.00022 0.00007 0.00028 2.02359 A42 1.89028 0.00014 -0.00004 -0.00004 -0.00007 1.89021 A43 1.89703 -0.00006 -0.00004 0.00001 -0.00002 1.89701 A44 1.88176 -0.00095 -0.00004 0.00014 0.00010 1.88186 A45 1.78312 0.00037 -0.00005 -0.00009 -0.00014 1.78298 A46 1.43887 0.00050 0.00001 -0.00033 -0.00032 1.43856 A47 1.91400 0.00019 -0.00001 0.00000 -0.00001 1.91399 A48 2.34239 0.00001 -0.00002 0.00018 0.00016 2.34255 A49 1.94423 -0.00012 0.00007 -0.00006 0.00000 1.94423 A50 1.86871 -0.00010 0.00003 -0.00001 0.00002 1.86873 D1 -0.55453 0.00025 0.00000 0.00000 0.00001 -0.55453 D2 2.94333 0.00035 -0.00007 0.00002 -0.00005 2.94328 D3 1.16829 0.00083 0.00015 0.00020 0.00035 1.16864 D4 2.77849 -0.00012 0.00015 -0.00003 0.00011 2.77860 D5 -0.00684 -0.00002 0.00008 -0.00002 0.00006 -0.00678 D6 -1.78188 0.00046 0.00029 0.00017 0.00046 -1.78142 D7 0.00022 0.00000 -0.00004 -0.00008 -0.00012 0.00010 D8 -2.95550 -0.00035 0.00004 -0.00016 -0.00011 -2.95561 D9 2.95597 0.00035 -0.00017 -0.00003 -0.00021 2.95576 D10 0.00025 0.00000 -0.00009 -0.00011 -0.00021 0.00005 D11 0.52855 -0.00025 0.00003 0.00025 0.00029 0.52883 D12 2.69802 0.00012 0.00005 0.00012 0.00016 2.69818 D13 -1.58459 0.00007 -0.00002 0.00015 0.00013 -1.58446 D14 -2.94714 -0.00033 0.00011 0.00025 0.00036 -2.94678 D15 -0.77767 0.00004 0.00012 0.00011 0.00023 -0.77744 D16 1.22290 -0.00001 0.00005 0.00015 0.00020 1.22310 D17 -1.19010 -0.00078 0.00013 0.00022 0.00035 -1.18975 D18 0.97937 -0.00041 0.00014 0.00008 0.00022 0.97960 D19 2.97995 -0.00046 0.00007 0.00012 0.00019 2.98014 D20 -3.03442 0.00020 -0.00009 -0.00028 -0.00037 -3.03479 D21 -1.01764 0.00021 -0.00018 -0.00050 -0.00068 -1.01832 D22 1.32315 0.00026 -0.00013 -0.00036 -0.00050 1.32266 D23 -0.90430 -0.00028 -0.00005 -0.00027 -0.00032 -0.90462 D24 1.11248 -0.00027 -0.00014 -0.00049 -0.00063 1.11185 D25 -2.82991 -0.00022 -0.00009 -0.00035 -0.00045 -2.83036 D26 1.11341 -0.00002 -0.00005 -0.00028 -0.00033 1.11308 D27 3.13018 -0.00002 -0.00014 -0.00050 -0.00064 3.12955 D28 -0.81221 0.00003 -0.00009 -0.00036 -0.00046 -0.81266 D29 0.00046 0.00000 -0.00004 -0.00035 -0.00039 0.00007 D30 2.16490 0.00022 -0.00003 -0.00043 -0.00046 2.16444 D31 -2.09324 0.00016 -0.00010 -0.00044 -0.00053 -2.09378 D32 -2.16402 -0.00022 -0.00002 -0.00024 -0.00026 -2.16428 D33 0.00042 0.00000 -0.00001 -0.00033 -0.00034 0.00008 D34 2.02547 -0.00006 -0.00007 -0.00033 -0.00041 2.02506 D35 2.09418 -0.00016 0.00004 -0.00024 -0.00020 2.09398 D36 -2.02457 0.00006 0.00005 -0.00033 -0.00028 -2.02484 D37 0.00048 0.00000 -0.00001 -0.00033 -0.00035 0.00013 D38 -0.52919 0.00026 0.00000 0.00031 0.00031 -0.52888 D39 2.94595 0.00034 0.00002 0.00038 0.00040 2.94635 D40 1.18909 0.00079 -0.00003 0.00022 0.00019 1.18928 D41 -2.69860 -0.00011 -0.00001 0.00040 0.00039 -2.69821 D42 0.77654 -0.00003 0.00001 0.00048 0.00049 0.77702 D43 -0.98032 0.00041 -0.00004 0.00031 0.00027 -0.98005 D44 1.58398 -0.00007 0.00007 0.00037 0.00043 1.58441 D45 -1.22407 0.00001 0.00009 0.00044 0.00053 -1.22354 D46 -2.98092 0.00046 0.00003 0.00028 0.00031 -2.98061 D47 0.55444 -0.00025 0.00004 -0.00008 -0.00004 0.55441 D48 -2.77860 0.00012 -0.00005 -0.00001 -0.00006 -2.77867 D49 -2.94287 -0.00035 0.00001 -0.00016 -0.00015 -2.94302 D50 0.00727 0.00002 -0.00008 -0.00010 -0.00018 0.00709 D51 -1.16877 -0.00082 -0.00009 0.00015 0.00005 -1.16872 D52 1.78136 -0.00045 -0.00019 0.00021 0.00003 1.78139 D53 -1.11013 0.00027 -0.00004 -0.00044 -0.00048 -1.11061 D54 0.90612 0.00027 -0.00009 -0.00042 -0.00051 0.90560 D55 2.83220 0.00022 -0.00002 -0.00054 -0.00056 2.83164 D56 1.01993 -0.00022 0.00001 -0.00044 -0.00043 1.01950 D57 3.03618 -0.00021 -0.00004 -0.00043 -0.00047 3.03571 D58 -1.32093 -0.00027 0.00003 -0.00055 -0.00051 -1.32144 D59 -3.12793 0.00001 -0.00003 -0.00039 -0.00042 -3.12835 D60 -1.11168 0.00002 -0.00008 -0.00037 -0.00046 -1.11214 D61 0.81440 -0.00003 -0.00001 -0.00049 -0.00050 0.81390 D62 1.98021 -0.00069 -0.00013 0.00003 -0.00010 1.98011 D63 -0.01331 0.00015 -0.00006 0.00041 0.00035 -0.01296 D64 -2.79274 -0.00001 -0.00013 0.00004 -0.00009 -2.79283 D65 -0.00124 0.00001 0.00010 0.00047 0.00057 -0.00068 D66 -1.92951 -0.00003 0.00018 0.00050 0.00068 -1.92883 D67 1.68972 -0.00022 0.00006 0.00021 0.00028 1.69000 D68 1.92858 0.00003 -0.00012 -0.00012 -0.00024 1.92834 D69 0.00031 -0.00001 -0.00003 -0.00009 -0.00013 0.00018 D70 -2.66364 -0.00019 -0.00016 -0.00038 -0.00053 -2.66418 D71 -1.69138 0.00022 -0.00002 0.00033 0.00031 -1.69107 D72 2.66354 0.00018 0.00006 0.00036 0.00043 2.66397 D73 -0.00041 0.00000 -0.00006 0.00008 0.00002 -0.00039 D74 2.05058 -0.00009 0.00003 -0.00059 -0.00056 2.05002 D75 -2.02064 -0.00004 0.00022 -0.00055 -0.00033 -2.02097 D76 0.02066 -0.00023 0.00012 -0.00056 -0.00044 0.02023 D77 -0.02048 0.00023 -0.00014 0.00050 0.00036 -0.02012 D78 -2.05034 0.00009 -0.00004 0.00052 0.00048 -2.04986 D79 2.02093 0.00003 -0.00026 0.00045 0.00019 2.02112 D80 -1.97980 0.00068 0.00018 -0.00038 -0.00020 -1.97999 D81 0.01282 -0.00014 0.00011 -0.00026 -0.00015 0.01267 D82 2.79269 0.00002 0.00018 0.00002 0.00020 2.79289 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.003352D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.4289 -DE/DX = 0.0008 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5063 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2 -DE/DX = 0.0187 ! ! R7 R(3,4) 1.5403 -DE/DX = 0.0006 ! ! R8 R(3,9) 1.1087 -DE/DX = 0.0 ! ! R9 R(3,21) 1.1108 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5063 -DE/DX = 0.0003 ! ! R11 R(4,10) 1.1087 -DE/DX = 0.0 ! ! R12 R(4,20) 1.1108 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3707 -DE/DX = 0.0004 ! ! R14 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R15 R(5,16) 2.2004 -DE/DX = 0.0187 ! ! R16 R(6,12) 1.0855 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4125 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3793 -DE/DX = -0.0013 ! ! R19 R(13,22) 1.0718 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4536 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0981 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0973 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4536 -DE/DX = -0.0001 ! ! R24 R(16,19) 1.4125 -DE/DX = 0.0 ! ! R25 R(16,23) 1.0718 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2467 -DE/DX = 0.0003 ! ! A2 A(2,1,7) 121.8529 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 119.0011 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.326 -DE/DX = -0.0006 ! ! A5 A(1,2,8) 121.2113 -DE/DX = 0.0003 ! ! A6 A(1,2,13) 94.5832 -DE/DX = 0.0003 ! ! A7 A(3,2,8) 114.5378 -DE/DX = 0.0003 ! ! A8 A(3,2,13) 95.0145 -DE/DX = 0.0004 ! ! A9 A(8,2,13) 97.5567 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 113.1839 -DE/DX = 0.0003 ! ! A11 A(2,3,9) 110.0598 -DE/DX = -0.0001 ! ! A12 A(2,3,21) 107.5395 -DE/DX = -0.0001 ! ! A13 A(4,3,9) 110.5838 -DE/DX = 0.0002 ! ! A14 A(4,3,21) 109.4974 -DE/DX = -0.0004 ! ! A15 A(9,3,21) 105.6541 -DE/DX = 0.0001 ! ! A16 A(3,4,5) 113.1873 -DE/DX = 0.0003 ! ! A17 A(3,4,10) 110.5802 -DE/DX = 0.0002 ! ! A18 A(3,4,20) 109.499 -DE/DX = -0.0004 ! ! A19 A(5,4,10) 110.0584 -DE/DX = -0.0001 ! ! A20 A(5,4,20) 107.536 -DE/DX = -0.0001 ! ! A21 A(10,4,20) 105.6578 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 121.3226 -DE/DX = -0.0006 ! ! A23 A(4,5,11) 114.5398 -DE/DX = 0.0003 ! ! A24 A(4,5,16) 95.0541 -DE/DX = 0.0004 ! ! A25 A(6,5,11) 121.2219 -DE/DX = 0.0003 ! ! A26 A(6,5,16) 94.5456 -DE/DX = 0.0003 ! ! A27 A(11,5,16) 97.5293 -DE/DX = -0.0006 ! ! A28 A(1,6,5) 118.2482 -DE/DX = 0.0003 ! ! A29 A(1,6,12) 119.0013 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.8509 -DE/DX = -0.0001 ! ! A31 A(2,13,14) 102.238 -DE/DX = 0.0004 ! ! A32 A(2,13,16) 107.8344 -DE/DX = -0.001 ! ! A33 A(2,13,22) 82.3939 -DE/DX = 0.0005 ! ! A34 A(14,13,16) 109.6554 -DE/DX = 0.0002 ! ! A35 A(14,13,22) 111.3827 -DE/DX = -0.0001 ! ! A36 A(16,13,22) 134.2179 -DE/DX = 0.0 ! ! A37 A(13,14,15) 107.0731 -DE/DX = -0.0001 ! ! A38 A(14,15,17) 108.2998 -DE/DX = 0.0001 ! ! A39 A(14,15,18) 108.7015 -DE/DX = -0.0001 ! ! A40 A(14,15,19) 106.5231 -DE/DX = -0.0002 ! ! A41 A(17,15,18) 115.9268 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.305 -DE/DX = 0.0001 ! ! A43 A(18,15,19) 108.692 -DE/DX = -0.0001 ! ! A44 A(5,16,13) 107.8167 -DE/DX = -0.0009 ! ! A45 A(5,16,19) 102.1655 -DE/DX = 0.0004 ! ! A46 A(5,16,23) 82.4414 -DE/DX = 0.0005 ! ! A47 A(13,16,19) 109.6643 -DE/DX = 0.0002 ! ! A48 A(13,16,23) 134.2091 -DE/DX = 0.0 ! ! A49 A(19,16,23) 111.396 -DE/DX = -0.0001 ! ! A50 A(15,19,16) 107.0693 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -31.7723 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) 168.6405 -DE/DX = 0.0003 ! ! D3 D(6,1,2,13) 66.9383 -DE/DX = 0.0008 ! ! D4 D(7,1,2,3) 159.1955 -DE/DX = -0.0001 ! ! D5 D(7,1,2,8) -0.3917 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -102.0939 -DE/DX = 0.0005 ! ! D7 D(2,1,6,5) 0.0124 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.3376 -DE/DX = -0.0004 ! ! D9 D(7,1,6,5) 169.3645 -DE/DX = 0.0003 ! ! D10 D(7,1,6,12) 0.0144 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.2834 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) 154.5849 -DE/DX = 0.0001 ! ! D13 D(1,2,3,21) -90.7905 -DE/DX = 0.0001 ! ! D14 D(8,2,3,4) -168.8588 -DE/DX = -0.0003 ! ! D15 D(8,2,3,9) -44.5574 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 70.0672 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -68.1875 -DE/DX = -0.0008 ! ! D18 D(13,2,3,9) 56.114 -DE/DX = -0.0004 ! ! D19 D(13,2,3,21) 170.7385 -DE/DX = -0.0005 ! ! D20 D(1,2,13,14) -173.8594 -DE/DX = 0.0002 ! ! D21 D(1,2,13,16) -58.3066 -DE/DX = 0.0002 ! ! D22 D(1,2,13,22) 75.811 -DE/DX = 0.0003 ! ! D23 D(3,2,13,14) -51.8125 -DE/DX = -0.0003 ! ! D24 D(3,2,13,16) 63.7403 -DE/DX = -0.0003 ! ! D25 D(3,2,13,22) -162.1421 -DE/DX = -0.0002 ! ! D26 D(8,2,13,14) 63.7936 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 179.3463 -DE/DX = 0.0 ! ! D28 D(8,2,13,22) -46.536 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0263 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 124.0396 -DE/DX = 0.0002 ! ! D31 D(2,3,4,20) -119.9339 -DE/DX = 0.0002 ! ! D32 D(9,3,4,5) -123.9891 -DE/DX = -0.0002 ! ! D33 D(9,3,4,10) 0.0241 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 116.0506 -DE/DX = -0.0001 ! ! D35 D(21,3,4,5) 119.9877 -DE/DX = -0.0002 ! ! D36 D(21,3,4,10) -115.9991 -DE/DX = 0.0001 ! ! D37 D(21,3,4,20) 0.0274 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -30.3206 -DE/DX = 0.0003 ! ! D39 D(3,4,5,11) 168.7903 -DE/DX = 0.0003 ! ! D40 D(3,4,5,16) 68.13 -DE/DX = 0.0008 ! ! D41 D(10,4,5,6) -154.6187 -DE/DX = -0.0001 ! ! D42 D(10,4,5,11) 44.4923 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) -56.1681 -DE/DX = 0.0004 ! ! D44 D(20,4,5,6) 90.7551 -DE/DX = -0.0001 ! ! D45 D(20,4,5,11) -70.134 -DE/DX = 0.0 ! ! D46 D(20,4,5,16) -170.7943 -DE/DX = 0.0005 ! ! D47 D(4,5,6,1) 31.7673 -DE/DX = -0.0003 ! ! D48 D(4,5,6,12) -159.2023 -DE/DX = 0.0001 ! ! D49 D(11,5,6,1) -168.614 -DE/DX = -0.0004 ! ! D50 D(11,5,6,12) 0.4164 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) -66.9659 -DE/DX = -0.0008 ! ! D52 D(16,5,6,12) 102.0646 -DE/DX = -0.0005 ! ! D53 D(4,5,16,13) -63.6058 -DE/DX = 0.0003 ! ! D54 D(4,5,16,19) 51.9166 -DE/DX = 0.0003 ! ! D55 D(4,5,16,23) 162.273 -DE/DX = 0.0002 ! ! D56 D(6,5,16,13) 58.4377 -DE/DX = -0.0002 ! ! D57 D(6,5,16,19) 173.9601 -DE/DX = -0.0002 ! ! D58 D(6,5,16,23) -75.6836 -DE/DX = -0.0003 ! ! D59 D(11,5,16,13) -179.217 -DE/DX = 0.0 ! ! D60 D(11,5,16,19) -63.6946 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 46.6618 -DE/DX = 0.0 ! ! D62 D(2,13,14,15) 113.4577 -DE/DX = -0.0007 ! ! D63 D(16,13,14,15) -0.7628 -DE/DX = 0.0002 ! ! D64 D(22,13,14,15) -160.0122 -DE/DX = 0.0 ! ! D65 D(2,13,16,5) -0.0713 -DE/DX = 0.0 ! ! D66 D(2,13,16,19) -110.5529 -DE/DX = 0.0 ! ! D67 D(2,13,16,23) 96.8138 -DE/DX = -0.0002 ! ! D68 D(14,13,16,5) 110.4995 -DE/DX = 0.0 ! ! D69 D(14,13,16,19) 0.0178 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -152.6155 -DE/DX = -0.0002 ! ! D71 D(22,13,16,5) -96.9088 -DE/DX = 0.0002 ! ! D72 D(22,13,16,19) 152.6096 -DE/DX = 0.0002 ! ! D73 D(22,13,16,23) -0.0237 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 117.4898 -DE/DX = -0.0001 ! ! D75 D(13,14,15,18) -115.774 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 1.184 -DE/DX = -0.0002 ! ! D77 D(14,15,19,16) -1.1735 -DE/DX = 0.0002 ! ! D78 D(17,15,19,16) -117.4759 -DE/DX = 0.0001 ! ! D79 D(18,15,19,16) 115.7908 -DE/DX = 0.0 ! ! D80 D(5,16,19,15) -113.434 -DE/DX = 0.0007 ! ! D81 D(13,16,19,15) 0.7346 -DE/DX = -0.0001 ! ! D82 D(23,16,19,15) 160.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146221 -0.675409 -0.570728 2 6 0 1.238825 -1.323026 0.226952 3 6 0 0.750087 -0.711046 1.513660 4 6 0 0.724442 0.828682 1.481477 5 6 0 1.192819 1.402370 0.169808 6 6 0 2.121988 0.752952 -0.600753 7 1 0 2.750884 -1.206908 -1.298820 8 1 0 1.088326 -2.400429 0.152075 9 1 0 -0.251354 -1.112325 1.769335 10 1 0 -0.289897 1.206677 1.721294 11 1 0 1.005485 2.469860 0.049714 12 1 0 2.708618 1.273591 -1.351116 13 6 0 -0.509204 -0.703778 -0.956655 14 8 0 -1.584519 -1.179726 -0.174101 15 6 0 -2.300830 -0.015417 0.320048 16 6 0 -0.531994 0.675032 -0.986828 17 1 0 -3.321340 -0.041011 -0.084692 18 1 0 -2.219076 0.009838 1.414002 19 8 0 -1.622673 1.149167 -0.224797 20 1 0 1.388869 1.227297 2.277437 21 1 0 1.426489 -1.053698 2.325451 22 1 0 -0.146748 -1.460143 -1.623981 23 1 0 -0.193919 1.412899 -1.686773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370791 0.000000 3 C 2.509011 1.506321 0.000000 4 C 2.914668 2.543279 1.540278 0.000000 5 C 2.403026 2.726383 2.543321 1.506311 0.000000 6 C 1.428882 2.403072 2.914815 2.508895 1.370716 7 H 1.085461 2.151229 3.486992 3.997517 3.375317 8 H 2.148786 1.090438 2.195982 3.510966 3.804276 9 H 3.378633 2.154988 1.108728 2.191472 3.311769 10 H 3.838006 3.312016 2.191425 1.108728 2.154961 11 H 3.402785 3.804188 3.510916 2.195996 1.090437 12 H 2.173453 3.375353 3.997696 3.486901 2.151148 13 C 2.683473 2.200000 2.772783 3.132859 2.932859 14 O 3.785507 2.855284 2.918661 3.479359 3.807768 15 C 4.583158 3.774608 3.349135 3.348685 3.773364 16 C 3.028146 2.932797 3.133271 2.773945 2.200411 17 H 5.525660 4.747188 4.424952 4.424659 4.746131 18 H 4.844021 3.891361 3.057047 3.056036 3.889498 19 O 4.201584 3.808410 3.480319 2.919423 2.854263 20 H 3.507979 3.275843 2.179121 1.110814 2.123955 21 H 3.008151 2.124019 1.110826 2.179110 3.276229 22 H 2.642510 2.316153 3.348172 3.954942 3.634020 23 H 3.329090 3.633233 3.955384 3.350001 2.317336 6 7 8 9 10 6 C 0.000000 7 H 2.173443 0.000000 8 H 3.402796 2.508722 0.000000 9 H 3.837881 4.293711 2.463633 0.000000 10 H 3.378604 4.918621 4.168113 2.319820 0.000000 11 H 2.148828 4.287608 4.872070 4.167588 2.463296 12 H 1.085470 2.481410 4.287581 4.918460 4.293632 13 C 3.028514 3.316383 2.580700 2.768469 3.296870 14 O 4.201840 4.479001 2.956452 2.357714 3.311116 15 C 4.582530 5.436930 4.147636 2.739342 2.738769 16 C 2.683048 3.796884 3.658005 3.296944 2.770412 17 H 5.525081 6.301217 5.006803 3.742987 3.742721 18 H 4.843169 5.791405 4.282611 2.292911 2.290978 19 O 3.784285 5.082579 4.482319 3.312314 2.359422 20 H 3.007731 4.535421 4.215197 2.902125 1.768608 21 H 3.508615 3.861714 2.579070 1.768576 2.901773 22 H 3.330457 2.926795 2.358797 3.412700 4.280571 23 H 2.641665 3.960525 4.423459 4.280740 3.415649 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 C 3.657737 3.797363 0.000000 14 O 4.480813 5.082829 1.412522 0.000000 15 C 4.145045 5.435890 2.305154 1.453582 0.000000 16 C 2.580633 3.315501 1.379329 2.282205 2.305087 17 H 5.004393 6.300191 3.017895 2.078753 1.098140 18 H 4.279110 5.790088 3.008808 2.083218 1.097295 19 O 2.954115 4.477070 2.282287 2.329757 1.453620 20 H 2.579476 3.861383 4.217948 4.543658 4.357704 21 H 4.215649 4.536219 3.826432 3.915331 4.358048 22 H 4.424231 3.962432 1.071814 2.061061 3.241382 23 H 2.360323 2.925200 2.261149 3.308118 3.241372 16 17 18 19 20 16 C 0.000000 17 H 3.017784 0.000000 18 H 3.008772 1.861091 0.000000 19 O 1.412471 2.078852 2.083130 0.000000 20 H 3.827549 5.419809 3.904483 3.916205 0.000000 21 H 4.218455 5.419983 3.905380 4.544642 2.281811 22 H 2.261272 3.802812 3.960395 3.308258 4.980112 23 H 1.071758 3.802799 3.960384 2.061131 4.272543 21 22 23 21 H 0.000000 22 H 4.270631 0.000000 23 H 4.980740 2.874115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024644 0.713021 -0.700393 2 6 0 -1.131963 1.363137 0.111727 3 6 0 -0.694638 0.771797 1.426286 4 6 0 -0.694301 -0.768480 1.428136 5 6 0 -1.130749 -1.363244 0.114842 6 6 0 -2.023884 -0.715860 -0.698832 7 1 0 -2.596839 1.238149 -1.458719 8 1 0 -0.960787 2.436012 0.018490 9 1 0 0.304938 1.162154 1.705118 10 1 0 0.305351 -1.157663 1.708331 11 1 0 -0.957982 -2.436054 0.023833 12 1 0 -2.595331 -1.243259 -1.456158 13 6 0 0.641743 0.689325 -1.001802 14 8 0 1.699779 1.164750 -0.195732 15 6 0 2.380127 0.000053 0.346034 16 6 0 0.641912 -0.690004 -1.001503 17 1 0 3.413200 -0.000031 -0.026352 18 1 0 2.263441 0.000310 1.437107 19 8 0 1.699717 -1.165007 -0.194971 20 1 0 -1.390251 -1.138472 2.210867 21 1 0 -1.390389 1.143338 2.208477 22 1 0 0.313521 1.436606 -1.696517 23 1 0 0.313555 -1.437509 -1.695825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007549 1.0915432 1.0147123 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08438 -1.06299 -0.97338 -0.94831 Alpha occ. eigenvalues -- -0.94734 -0.87423 -0.80670 -0.78755 -0.76310 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62576 -0.59779 -0.57426 Alpha occ. eigenvalues -- -0.57102 -0.55777 -0.52676 -0.50682 -0.50198 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46291 -0.43243 Alpha occ. eigenvalues -- -0.42549 -0.42230 -0.39438 -0.31123 -0.30378 Alpha virt. eigenvalues -- 0.01587 0.01745 0.05807 0.07790 0.08451 Alpha virt. eigenvalues -- 0.10752 0.15037 0.15312 0.15869 0.16917 Alpha virt. eigenvalues -- 0.17712 0.17763 0.18339 0.18446 0.19846 Alpha virt. eigenvalues -- 0.20437 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22331 0.23067 0.23402 0.23762 0.23977 Alpha virt. eigenvalues -- 0.24098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203836 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257359 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085805 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869445 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856493 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869406 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858159 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.999654 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.421628 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792768 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999634 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875510 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.421582 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861723 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861743 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.815709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.815731 Mulliken charges: 1 1 C -0.203836 2 C -0.085884 3 C -0.257366 4 C -0.257359 5 C -0.085805 6 C -0.203816 7 H 0.141839 8 H 0.130555 9 H 0.143579 10 H 0.143507 11 H 0.130594 12 H 0.141841 13 C 0.000346 14 O -0.421628 15 C 0.207232 16 C 0.000366 17 H 0.127834 18 H 0.124490 19 O -0.421582 20 H 0.138277 21 H 0.138257 22 H 0.184291 23 H 0.184269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061997 2 C 0.044671 3 C 0.024470 4 C 0.024424 5 C 0.044790 6 C -0.061976 13 C 0.184637 14 O -0.421628 15 C 0.459557 16 C 0.184635 19 O -0.421582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1880 Y= 0.0006 Z= 0.2613 Tot= 0.3219 N-N= 3.831276381333D+02 E-N=-6.899275594574D+02 KE=-3.755480455974D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C9H12O2|KK3015|20-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,2.1462210583,-0.6754093461, -0.5707279813|C,1.2388247574,-1.3230260231,0.2269518729|C,0.7500871405 ,-0.7110460779,1.5136604934|C,0.7244421854,0.8286818242,1.4814770911|C ,1.192819056,1.4023702267,0.1698076056|C,2.1219876869,0.7529516548,-0. 6007532619|H,2.7508842827,-1.2069075549,-1.2988195326|H,1.0883263259,- 2.4004293304,0.1520751427|H,-0.2513538779,-1.1123248932,1.7693354474|H ,-0.289897439,1.2066769564,1.7212944868|H,1.0054845477,2.4698602809,0. 0497137492|H,2.7086179167,1.2735908391,-1.3511161873|C,-0.5092043807,- 0.7037781618,-0.9566552963|O,-1.5845186021,-1.179725892,-0.1741009501| C,-2.3008303636,-0.0154169448,0.3200483205|C,-0.5319942994,0.675032339 2,-0.9868277237|H,-3.3213404575,-0.0410108295,-0.0846924298|H,-2.21907 59485,0.0098383613,1.4140020811|O,-1.6226725512,1.1491671935,-0.224797 2572|H,1.3888687483,1.2272969083,2.2774366902|H,1.4264893356,-1.053698 466,2.3254514531|H,-0.1467481109,-1.4601428405,-1.6239812942|H,-0.1939 193606,1.4128986756,-1.6867726097||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0078623|RMSD=8.219e-009|RMSF=4.604e-003|Dipole=-0.077207,0.00071 34,0.1003944|PG=C01 [X(C9H12O2)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:59:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1462210583,-0.6754093461,-0.5707279813 C,0,1.2388247574,-1.3230260231,0.2269518729 C,0,0.7500871405,-0.7110460779,1.5136604934 C,0,0.7244421854,0.8286818242,1.4814770911 C,0,1.192819056,1.4023702267,0.1698076056 C,0,2.1219876869,0.7529516548,-0.6007532619 H,0,2.7508842827,-1.2069075549,-1.2988195326 H,0,1.0883263259,-2.4004293304,0.1520751427 H,0,-0.2513538779,-1.1123248932,1.7693354474 H,0,-0.289897439,1.2066769564,1.7212944868 H,0,1.0054845477,2.4698602809,0.0497137492 H,0,2.7086179167,1.2735908391,-1.3511161873 C,0,-0.5092043807,-0.7037781618,-0.9566552963 O,0,-1.5845186021,-1.179725892,-0.1741009501 C,0,-2.3008303636,-0.0154169448,0.3200483205 C,0,-0.5319942994,0.6750323392,-0.9868277237 H,0,-3.3213404575,-0.0410108295,-0.0846924298 H,0,-2.2190759485,0.0098383613,1.4140020811 O,0,-1.6226725512,1.1491671935,-0.2247972572 H,0,1.3888687483,1.2272969083,2.2774366902 H,0,1.4264893356,-1.053698466,2.3254514531 H,0,-0.1467481109,-1.4601428405,-1.6239812942 H,0,-0.1939193606,1.4128986756,-1.6867726097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4289 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5063 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.5403 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1087 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.1108 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5063 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1087 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.1108 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3707 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2004 frozen, calculate D2E/DX2 analyt! ! R16 R(6,12) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4125 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3793 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0718 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4536 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0981 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0973 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4536 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4125 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0718 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2467 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8529 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.0011 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.326 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2113 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 94.5832 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.5378 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 95.0145 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 97.5567 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.1839 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.0598 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.5395 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.5838 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.4974 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.6541 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.1873 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.5802 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.499 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0584 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.536 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.6578 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.3226 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 114.5398 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 95.0541 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 121.2219 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 94.5456 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 97.5293 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2482 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.0013 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.8509 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 102.238 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 107.8344 calculate D2E/DX2 analytically ! ! A33 A(2,13,22) 82.3939 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.6554 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 111.3827 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 134.2179 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 107.0731 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 108.2998 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 108.7015 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.5231 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 115.9268 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 108.305 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 108.692 calculate D2E/DX2 analytically ! ! A44 A(5,16,13) 107.8167 calculate D2E/DX2 analytically ! ! A45 A(5,16,19) 102.1655 calculate D2E/DX2 analytically ! ! A46 A(5,16,23) 82.4414 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 109.6643 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 134.2091 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 111.396 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 107.0693 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.7723 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.6405 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 66.9383 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 159.1955 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.3917 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -102.0939 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0124 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.3376 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.3645 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0144 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.2834 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 154.5849 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -90.7905 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -168.8588 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -44.5574 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 70.0672 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -68.1875 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) 56.114 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 170.7385 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -173.8594 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -58.3066 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,22) 75.811 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -51.8125 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 63.7403 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,22) -162.1421 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) 63.7936 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 179.3463 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,22) -46.536 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0263 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 124.0396 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.9339 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -123.9891 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0241 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 116.0506 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.9877 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.9991 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0274 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -30.3206 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 168.7903 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) 68.13 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -154.6187 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 44.4923 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) -56.1681 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 90.7551 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -70.134 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,16) -170.7943 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 31.7673 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -159.2023 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -168.614 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.4164 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) -66.9659 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) 102.0646 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,13) -63.6058 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,19) 51.9166 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) 162.273 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,13) 58.4377 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,19) 173.9601 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) -75.6836 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,13) -179.217 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,19) -63.6946 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 46.6618 calculate D2E/DX2 analytically ! ! D62 D(2,13,14,15) 113.4577 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -0.7628 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -160.0122 calculate D2E/DX2 analytically ! ! D65 D(2,13,16,5) -0.0713 calculate D2E/DX2 analytically ! ! D66 D(2,13,16,19) -110.5529 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,23) 96.8138 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,5) 110.4995 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) 0.0178 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -152.6155 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,5) -96.9088 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 152.6096 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) -0.0237 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 117.4898 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -115.774 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 1.184 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -1.1735 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -117.4759 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 115.7908 calculate D2E/DX2 analytically ! ! D80 D(5,16,19,15) -113.434 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 0.7346 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 160.0091 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146221 -0.675409 -0.570728 2 6 0 1.238825 -1.323026 0.226952 3 6 0 0.750087 -0.711046 1.513660 4 6 0 0.724442 0.828682 1.481477 5 6 0 1.192819 1.402370 0.169808 6 6 0 2.121988 0.752952 -0.600753 7 1 0 2.750884 -1.206908 -1.298820 8 1 0 1.088326 -2.400429 0.152075 9 1 0 -0.251354 -1.112325 1.769335 10 1 0 -0.289897 1.206677 1.721294 11 1 0 1.005485 2.469860 0.049714 12 1 0 2.708618 1.273591 -1.351116 13 6 0 -0.509204 -0.703778 -0.956655 14 8 0 -1.584519 -1.179726 -0.174101 15 6 0 -2.300830 -0.015417 0.320048 16 6 0 -0.531994 0.675032 -0.986828 17 1 0 -3.321340 -0.041011 -0.084692 18 1 0 -2.219076 0.009838 1.414002 19 8 0 -1.622673 1.149167 -0.224797 20 1 0 1.388869 1.227297 2.277437 21 1 0 1.426489 -1.053698 2.325451 22 1 0 -0.146748 -1.460143 -1.623981 23 1 0 -0.193919 1.412899 -1.686773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370791 0.000000 3 C 2.509011 1.506321 0.000000 4 C 2.914668 2.543279 1.540278 0.000000 5 C 2.403026 2.726383 2.543321 1.506311 0.000000 6 C 1.428882 2.403072 2.914815 2.508895 1.370716 7 H 1.085461 2.151229 3.486992 3.997517 3.375317 8 H 2.148786 1.090438 2.195982 3.510966 3.804276 9 H 3.378633 2.154988 1.108728 2.191472 3.311769 10 H 3.838006 3.312016 2.191425 1.108728 2.154961 11 H 3.402785 3.804188 3.510916 2.195996 1.090437 12 H 2.173453 3.375353 3.997696 3.486901 2.151148 13 C 2.683473 2.200000 2.772783 3.132859 2.932859 14 O 3.785507 2.855284 2.918661 3.479359 3.807768 15 C 4.583158 3.774608 3.349135 3.348685 3.773364 16 C 3.028146 2.932797 3.133271 2.773945 2.200411 17 H 5.525660 4.747188 4.424952 4.424659 4.746131 18 H 4.844021 3.891361 3.057047 3.056036 3.889498 19 O 4.201584 3.808410 3.480319 2.919423 2.854263 20 H 3.507979 3.275843 2.179121 1.110814 2.123955 21 H 3.008151 2.124019 1.110826 2.179110 3.276229 22 H 2.642510 2.316153 3.348172 3.954942 3.634020 23 H 3.329090 3.633233 3.955384 3.350001 2.317336 6 7 8 9 10 6 C 0.000000 7 H 2.173443 0.000000 8 H 3.402796 2.508722 0.000000 9 H 3.837881 4.293711 2.463633 0.000000 10 H 3.378604 4.918621 4.168113 2.319820 0.000000 11 H 2.148828 4.287608 4.872070 4.167588 2.463296 12 H 1.085470 2.481410 4.287581 4.918460 4.293632 13 C 3.028514 3.316383 2.580700 2.768469 3.296870 14 O 4.201840 4.479001 2.956452 2.357714 3.311116 15 C 4.582530 5.436930 4.147636 2.739342 2.738769 16 C 2.683048 3.796884 3.658005 3.296944 2.770412 17 H 5.525081 6.301217 5.006803 3.742987 3.742721 18 H 4.843169 5.791405 4.282611 2.292911 2.290978 19 O 3.784285 5.082579 4.482319 3.312314 2.359422 20 H 3.007731 4.535421 4.215197 2.902125 1.768608 21 H 3.508615 3.861714 2.579070 1.768576 2.901773 22 H 3.330457 2.926795 2.358797 3.412700 4.280571 23 H 2.641665 3.960525 4.423459 4.280740 3.415649 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 C 3.657737 3.797363 0.000000 14 O 4.480813 5.082829 1.412522 0.000000 15 C 4.145045 5.435890 2.305154 1.453582 0.000000 16 C 2.580633 3.315501 1.379329 2.282205 2.305087 17 H 5.004393 6.300191 3.017895 2.078753 1.098140 18 H 4.279110 5.790088 3.008808 2.083218 1.097295 19 O 2.954115 4.477070 2.282287 2.329757 1.453620 20 H 2.579476 3.861383 4.217948 4.543658 4.357704 21 H 4.215649 4.536219 3.826432 3.915331 4.358048 22 H 4.424231 3.962432 1.071814 2.061061 3.241382 23 H 2.360323 2.925200 2.261149 3.308118 3.241372 16 17 18 19 20 16 C 0.000000 17 H 3.017784 0.000000 18 H 3.008772 1.861091 0.000000 19 O 1.412471 2.078852 2.083130 0.000000 20 H 3.827549 5.419809 3.904483 3.916205 0.000000 21 H 4.218455 5.419983 3.905380 4.544642 2.281811 22 H 2.261272 3.802812 3.960395 3.308258 4.980112 23 H 1.071758 3.802799 3.960384 2.061131 4.272543 21 22 23 21 H 0.000000 22 H 4.270631 0.000000 23 H 4.980740 2.874115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024644 0.713021 -0.700393 2 6 0 -1.131963 1.363137 0.111727 3 6 0 -0.694638 0.771797 1.426286 4 6 0 -0.694301 -0.768480 1.428136 5 6 0 -1.130749 -1.363244 0.114842 6 6 0 -2.023884 -0.715860 -0.698832 7 1 0 -2.596839 1.238149 -1.458719 8 1 0 -0.960787 2.436012 0.018490 9 1 0 0.304938 1.162154 1.705118 10 1 0 0.305351 -1.157663 1.708331 11 1 0 -0.957982 -2.436054 0.023833 12 1 0 -2.595331 -1.243259 -1.456158 13 6 0 0.641743 0.689325 -1.001802 14 8 0 1.699779 1.164750 -0.195732 15 6 0 2.380127 0.000053 0.346034 16 6 0 0.641912 -0.690004 -1.001503 17 1 0 3.413200 -0.000031 -0.026352 18 1 0 2.263441 0.000310 1.437107 19 8 0 1.699717 -1.165007 -0.194971 20 1 0 -1.390251 -1.138472 2.210867 21 1 0 -1.390389 1.143338 2.208477 22 1 0 0.313521 1.436606 -1.696517 23 1 0 0.313555 -1.437509 -1.695825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007549 1.0915432 1.0147123 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1276381333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Exo\Cyclohexadiene_dioxole_exo_Opt_Freq_Minimise_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.786232043754E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=3.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.57D-03 Max=5.44D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.68D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.16D-05 Max=4.42D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.73D-06 Max=6.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.33D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.16D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=2.97D-08 Max=4.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.31D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.19 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17262 -1.08438 -1.06299 -0.97338 -0.94831 Alpha occ. eigenvalues -- -0.94734 -0.87423 -0.80670 -0.78755 -0.76310 Alpha occ. eigenvalues -- -0.65839 -0.64664 -0.62576 -0.59779 -0.57426 Alpha occ. eigenvalues -- -0.57102 -0.55777 -0.52676 -0.50682 -0.50198 Alpha occ. eigenvalues -- -0.48984 -0.48872 -0.47545 -0.46291 -0.43243 Alpha occ. eigenvalues -- -0.42549 -0.42230 -0.39438 -0.31123 -0.30378 Alpha virt. eigenvalues -- 0.01587 0.01745 0.05807 0.07790 0.08451 Alpha virt. eigenvalues -- 0.10752 0.15037 0.15312 0.15869 0.16917 Alpha virt. eigenvalues -- 0.17712 0.17763 0.18339 0.18446 0.19846 Alpha virt. eigenvalues -- 0.20437 0.20838 0.20865 0.21618 0.21745 Alpha virt. eigenvalues -- 0.22331 0.23067 0.23402 0.23762 0.23977 Alpha virt. eigenvalues -- 0.24098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257359 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085805 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869445 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856421 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856493 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869406 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858159 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.999654 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.421628 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792768 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999634 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875510 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.421582 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861723 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861743 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.815709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.815731 Mulliken charges: 1 1 C -0.203837 2 C -0.085884 3 C -0.257366 4 C -0.257359 5 C -0.085805 6 C -0.203816 7 H 0.141839 8 H 0.130555 9 H 0.143579 10 H 0.143507 11 H 0.130594 12 H 0.141841 13 C 0.000346 14 O -0.421628 15 C 0.207232 16 C 0.000366 17 H 0.127834 18 H 0.124490 19 O -0.421582 20 H 0.138277 21 H 0.138257 22 H 0.184291 23 H 0.184269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061997 2 C 0.044671 3 C 0.024470 4 C 0.024424 5 C 0.044790 6 C -0.061976 13 C 0.184637 14 O -0.421628 15 C 0.459557 16 C 0.184635 19 O -0.421582 APT charges: 1 1 C -0.261293 2 C -0.028354 3 C -0.265770 4 C -0.265741 5 C -0.028349 6 C -0.261374 7 H 0.167455 8 H 0.130751 9 H 0.134695 10 H 0.134573 11 H 0.130762 12 H 0.167444 13 C 0.137432 14 O -0.597616 15 C 0.393815 16 C 0.137770 17 H 0.099691 18 H 0.071683 19 O -0.597587 20 H 0.131801 21 H 0.131787 22 H 0.168190 23 H 0.168121 Sum of APT charges = -0.00012 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093838 2 C 0.102397 3 C 0.000713 4 C 0.000633 5 C 0.102413 6 C -0.093930 13 C 0.305622 14 O -0.597616 15 C 0.565189 16 C 0.305891 19 O -0.597587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1880 Y= 0.0006 Z= 0.2613 Tot= 0.3219 N-N= 3.831276381333D+02 E-N=-6.899275594591D+02 KE=-3.755480455780D+01 Exact polarizability: 90.007 0.007 86.659 14.335 -0.012 60.892 Approx polarizability: 70.283 0.009 82.606 16.762 -0.018 46.076 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 --- -577.1447 -57.8622 -50.6072 -22.1702 0.0152 0.0168 Low frequencies --- 0.0229 71.3717 162.6386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6184319 6.0301422 13.7282439 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 -- -577.1447 69.8044 162.2920 Red. masses -- 6.9342 4.2814 2.7591 Frc consts -- 1.3609 0.0123 0.0428 IR Inten -- 2.7872 0.0394 7.2387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.06 -0.09 -0.04 -0.04 0.00 -0.04 2 6 0.32 -0.09 -0.15 -0.13 0.03 -0.06 -0.06 0.00 -0.01 3 6 0.01 0.00 0.01 -0.07 0.14 -0.04 -0.09 0.00 0.00 4 6 0.01 0.00 0.01 0.07 0.14 0.04 -0.08 0.00 0.00 5 6 0.32 0.09 -0.15 0.13 0.03 0.06 -0.06 0.00 -0.01 6 6 -0.01 0.08 -0.03 0.06 -0.09 0.04 -0.04 0.00 -0.04 7 1 -0.12 0.05 0.14 -0.09 -0.18 -0.08 -0.02 0.00 -0.05 8 1 0.15 -0.06 -0.10 -0.23 0.04 -0.12 -0.07 0.00 0.00 9 1 -0.02 0.00 0.14 -0.10 0.24 -0.07 -0.08 -0.02 0.00 10 1 -0.02 0.00 0.14 0.10 0.24 0.07 -0.08 0.02 0.00 11 1 0.15 0.06 -0.10 0.23 0.04 0.12 -0.07 0.00 0.00 12 1 -0.12 -0.05 0.14 0.10 -0.18 0.08 -0.02 0.00 -0.05 13 6 -0.27 0.08 0.21 0.03 0.09 0.09 0.00 0.00 0.11 14 8 -0.03 -0.01 -0.01 0.03 -0.07 0.19 0.04 0.00 0.05 15 6 -0.04 0.00 -0.02 0.00 -0.17 0.00 0.24 0.00 -0.20 16 6 -0.27 -0.08 0.21 -0.03 0.09 -0.09 0.00 0.00 0.11 17 1 -0.04 0.00 -0.02 0.00 -0.14 0.00 0.11 0.00 -0.58 18 1 -0.02 0.00 -0.01 0.00 -0.35 0.00 0.64 0.00 -0.16 19 8 -0.03 0.01 -0.01 -0.03 -0.07 -0.19 0.04 0.00 0.05 20 1 -0.09 -0.02 -0.11 0.09 0.12 0.05 -0.09 -0.01 -0.01 21 1 -0.09 0.02 -0.11 -0.09 0.12 -0.05 -0.09 0.01 -0.01 22 1 0.23 -0.09 -0.24 0.08 0.21 0.19 -0.01 0.00 0.11 23 1 0.22 0.09 -0.24 -0.08 0.21 -0.19 -0.01 0.00 0.11 4 5 6 A A A Frequencies -- 181.2116 194.9909 213.5948 Red. masses -- 4.5452 3.9004 4.1494 Frc consts -- 0.0879 0.0874 0.1115 IR Inten -- 0.3607 0.1769 11.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.09 0.05 0.08 -0.04 -0.09 0.00 0.03 2 6 0.23 -0.11 -0.15 0.08 0.04 -0.03 0.00 0.00 -0.08 3 6 0.02 -0.06 -0.05 -0.10 0.03 0.03 0.19 0.00 -0.14 4 6 -0.02 -0.06 0.05 0.10 0.03 -0.03 0.19 0.00 -0.14 5 6 -0.23 -0.11 0.15 -0.08 0.04 0.03 0.00 0.00 -0.08 6 6 -0.11 -0.06 0.09 -0.05 0.08 0.04 -0.09 0.00 0.03 7 1 0.20 -0.06 -0.15 0.13 0.09 -0.09 -0.20 0.00 0.11 8 1 0.30 -0.12 -0.18 0.18 0.02 -0.05 -0.03 0.01 -0.10 9 1 -0.02 -0.08 0.09 -0.21 0.14 0.25 0.22 0.01 -0.27 10 1 0.02 -0.08 -0.09 0.21 0.14 -0.25 0.23 -0.01 -0.28 11 1 -0.30 -0.12 0.18 -0.18 0.02 0.05 -0.03 -0.01 -0.10 12 1 -0.20 -0.06 0.15 -0.13 0.09 0.09 -0.20 0.00 0.12 13 6 0.01 0.15 0.04 -0.07 -0.13 0.01 0.03 0.00 -0.02 14 8 0.06 0.07 0.07 -0.20 -0.03 0.12 -0.13 0.00 0.18 15 6 0.00 0.02 0.00 0.00 0.04 0.00 0.01 0.00 0.00 16 6 -0.01 0.15 -0.04 0.07 -0.13 -0.01 0.03 0.00 -0.02 17 1 0.00 -0.02 0.00 0.00 0.24 0.00 -0.08 0.00 -0.26 18 1 0.00 -0.05 0.00 0.00 -0.08 0.00 0.30 0.00 0.03 19 8 -0.06 0.07 -0.07 0.20 -0.03 -0.12 -0.13 0.00 0.19 20 1 0.10 0.00 0.19 0.32 -0.09 0.10 0.31 0.00 -0.04 21 1 -0.10 0.00 -0.19 -0.32 -0.10 -0.10 0.30 -0.01 -0.04 22 1 0.22 0.16 -0.07 -0.04 -0.19 -0.07 0.07 0.01 -0.03 23 1 -0.22 0.16 0.07 0.04 -0.19 0.07 0.07 0.00 -0.03 7 8 9 A A A Frequencies -- 226.3192 233.3073 352.7769 Red. masses -- 2.2302 4.2990 2.8437 Frc consts -- 0.0673 0.1379 0.2085 IR Inten -- 0.0892 3.2699 2.4495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 2 6 0.02 -0.01 -0.02 0.07 0.01 0.07 0.10 -0.02 -0.06 3 6 0.16 0.01 -0.06 -0.03 0.00 0.10 -0.11 0.00 0.02 4 6 -0.16 0.01 0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 5 6 -0.02 -0.01 0.02 0.07 -0.01 0.07 0.10 0.02 -0.06 6 6 0.02 -0.01 -0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 7 1 -0.07 0.00 0.07 0.34 0.00 -0.17 -0.19 -0.01 0.20 8 1 -0.01 0.00 -0.03 0.09 0.01 0.11 0.27 -0.06 -0.16 9 1 0.30 -0.16 -0.29 -0.04 -0.01 0.15 -0.18 0.00 0.23 10 1 -0.30 -0.16 0.28 -0.03 0.02 0.15 -0.18 0.00 0.23 11 1 0.02 0.00 0.03 0.09 -0.01 0.10 0.27 0.06 -0.16 12 1 0.07 0.00 -0.07 0.34 0.01 -0.17 -0.19 0.01 0.20 13 6 -0.03 -0.02 0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 14 8 -0.10 0.01 0.09 -0.19 0.01 0.07 -0.01 0.00 0.03 15 6 0.00 0.02 0.00 -0.04 0.00 -0.14 0.03 0.00 -0.02 16 6 0.03 -0.02 -0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 17 1 0.00 0.13 -0.01 -0.14 0.00 -0.44 0.00 0.00 -0.09 18 1 0.01 -0.06 0.00 0.28 0.00 -0.11 0.10 0.00 -0.01 19 8 0.09 0.01 -0.08 -0.19 -0.01 0.07 -0.01 0.00 0.03 20 1 -0.42 0.23 -0.07 -0.06 -0.01 0.06 -0.30 0.01 -0.14 21 1 0.42 0.23 0.07 -0.07 0.00 0.06 -0.30 -0.01 -0.14 22 1 -0.02 -0.03 -0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 23 1 0.02 -0.03 0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 10 11 12 A A A Frequencies -- 460.8537 517.0902 558.8891 Red. masses -- 2.1985 5.6803 5.5301 Frc consts -- 0.2751 0.8949 1.0177 IR Inten -- 0.7346 0.1356 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 -0.12 0.12 -0.17 0.14 -0.01 0.08 -0.13 2 6 -0.08 0.02 0.07 0.10 -0.06 0.12 -0.04 0.03 -0.05 3 6 0.01 -0.01 0.03 0.06 0.22 0.20 -0.01 -0.07 -0.08 4 6 -0.01 -0.01 -0.03 -0.06 0.22 -0.20 0.01 -0.07 0.08 5 6 0.08 0.02 -0.07 -0.10 -0.06 -0.12 0.04 0.03 0.05 6 6 -0.14 -0.02 0.12 -0.12 -0.17 -0.14 0.01 0.08 0.13 7 1 0.45 -0.07 -0.39 0.23 -0.04 0.13 0.09 0.00 -0.25 8 1 -0.08 0.02 0.09 -0.03 -0.04 -0.07 -0.07 0.05 0.08 9 1 0.07 -0.04 -0.12 0.04 0.18 0.28 0.03 -0.08 -0.18 10 1 -0.07 -0.04 0.12 -0.04 0.18 -0.28 -0.03 -0.08 0.18 11 1 0.08 0.02 -0.09 0.03 -0.04 0.07 0.07 0.05 -0.08 12 1 -0.45 -0.07 0.39 -0.23 -0.04 -0.13 -0.09 0.00 0.25 13 6 0.05 0.00 -0.04 -0.12 -0.01 0.13 -0.27 -0.01 0.28 14 8 -0.01 0.01 0.01 0.02 -0.01 -0.04 0.04 -0.03 -0.09 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.05 0.00 0.04 0.12 -0.01 -0.13 0.27 -0.01 -0.28 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.01 -0.01 -0.02 -0.01 0.04 -0.04 -0.03 0.09 20 1 -0.16 -0.01 -0.16 -0.04 0.17 -0.19 -0.08 -0.02 0.03 21 1 0.16 -0.01 0.16 0.04 0.17 0.19 0.08 -0.02 -0.03 22 1 -0.01 0.02 0.01 -0.11 0.01 0.13 -0.26 0.04 0.31 23 1 0.01 0.02 -0.01 0.11 0.01 -0.13 0.27 0.04 -0.31 13 14 15 A A A Frequencies -- 564.8038 694.2570 772.1384 Red. masses -- 5.8623 6.7419 1.1512 Frc consts -- 1.1018 1.9146 0.4044 IR Inten -- 3.8837 1.0371 89.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.16 -0.01 0.00 -0.01 0.02 0.00 -0.04 2 6 0.03 0.35 -0.03 0.00 -0.02 0.00 -0.01 -0.02 0.01 3 6 -0.06 0.04 -0.18 0.02 0.00 0.00 0.06 -0.01 -0.01 4 6 -0.06 -0.04 -0.18 0.02 0.00 0.00 0.06 0.01 -0.01 5 6 0.03 -0.35 -0.03 0.00 0.02 0.00 -0.01 0.02 0.01 6 6 0.14 -0.03 0.16 -0.01 0.00 -0.01 0.02 0.00 -0.04 7 1 -0.01 -0.19 0.12 0.01 0.01 -0.02 -0.22 0.05 0.19 8 1 -0.03 0.34 -0.03 0.05 -0.03 -0.04 -0.28 0.05 0.18 9 1 -0.09 -0.05 0.03 -0.02 0.04 0.04 -0.12 0.20 0.29 10 1 -0.10 0.05 0.03 -0.02 -0.04 0.04 -0.12 -0.20 0.29 11 1 -0.03 -0.34 -0.03 0.04 0.03 -0.04 -0.28 -0.05 0.18 12 1 -0.01 0.19 0.12 0.01 -0.01 -0.02 -0.22 -0.05 0.19 13 6 -0.06 0.00 0.07 0.14 0.02 0.14 0.01 0.00 -0.01 14 8 -0.01 0.00 -0.01 0.00 0.36 -0.01 0.00 0.00 0.00 15 6 -0.02 0.00 -0.01 -0.22 0.00 -0.17 0.00 0.00 0.00 16 6 -0.05 0.00 0.07 0.14 -0.02 0.14 0.01 0.00 -0.01 17 1 -0.02 0.00 -0.01 -0.25 0.00 -0.21 0.00 0.00 -0.02 18 1 -0.02 0.00 -0.01 -0.33 0.00 -0.20 0.01 0.00 0.00 19 8 -0.01 -0.01 -0.01 0.00 -0.36 -0.01 0.00 0.00 0.00 20 1 -0.17 0.12 -0.20 -0.02 0.03 -0.02 -0.27 0.21 -0.18 21 1 -0.17 -0.12 -0.20 -0.02 -0.03 -0.02 -0.27 -0.21 -0.17 22 1 -0.10 -0.01 0.08 -0.16 -0.33 -0.11 -0.04 0.04 0.05 23 1 -0.09 0.01 0.08 -0.16 0.33 -0.11 -0.04 -0.04 0.05 16 17 18 A A A Frequencies -- 778.9071 795.9649 823.1572 Red. masses -- 6.2068 1.1764 2.3070 Frc consts -- 2.2186 0.4391 0.9210 IR Inten -- 5.6319 6.0008 6.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.04 0.02 0.03 0.11 -0.07 0.06 2 6 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.12 -0.02 3 6 0.01 -0.02 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.10 4 6 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.04 0.10 5 6 -0.03 0.05 0.02 -0.01 0.02 0.00 -0.04 0.12 0.02 6 6 -0.05 -0.04 -0.02 -0.04 -0.02 0.03 -0.11 -0.07 -0.06 7 1 -0.01 -0.02 0.07 0.32 -0.04 -0.28 -0.04 -0.05 0.17 8 1 -0.28 0.12 0.17 0.27 -0.08 -0.18 -0.37 0.20 0.18 9 1 -0.02 -0.03 0.07 -0.08 0.16 0.17 -0.04 -0.05 0.11 10 1 0.02 -0.03 -0.07 -0.08 -0.16 0.17 0.04 -0.05 -0.11 11 1 0.28 0.12 -0.17 0.27 0.08 -0.18 0.37 0.20 -0.18 12 1 0.01 -0.02 -0.06 0.32 0.04 -0.28 0.03 -0.05 -0.16 13 6 -0.15 0.27 -0.16 -0.01 -0.02 0.02 0.06 -0.06 0.03 14 8 -0.16 -0.16 -0.11 -0.01 -0.01 0.00 0.01 0.02 0.01 15 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 0.15 0.27 0.16 -0.01 0.02 0.02 -0.06 -0.06 -0.03 17 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.16 -0.16 0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 20 1 0.09 -0.04 0.10 -0.17 0.17 -0.12 0.17 -0.06 0.24 21 1 -0.09 -0.04 -0.10 -0.17 -0.17 -0.12 -0.17 -0.06 -0.24 22 1 -0.14 0.27 -0.17 -0.19 0.06 0.18 -0.16 0.06 0.26 23 1 0.14 0.27 0.17 -0.19 -0.05 0.18 0.16 0.06 -0.26 19 20 21 A A A Frequencies -- 860.7173 880.3531 921.3268 Red. masses -- 1.2415 1.1217 1.8333 Frc consts -- 0.5419 0.5122 0.9169 IR Inten -- 23.5100 31.8555 4.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.04 0.01 -0.03 -0.01 -0.05 0.13 2 6 0.01 -0.05 0.00 0.03 -0.02 -0.01 -0.01 0.10 0.00 3 6 0.01 0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.04 -0.05 4 6 -0.01 0.02 0.00 -0.02 0.01 0.00 0.06 -0.04 0.05 5 6 -0.01 -0.05 0.01 0.03 0.02 -0.01 0.01 0.10 0.00 6 6 0.02 0.02 0.01 0.04 -0.01 -0.03 0.01 -0.05 -0.13 7 1 0.02 0.03 -0.04 -0.23 0.05 0.21 0.29 -0.09 -0.15 8 1 0.16 -0.07 -0.07 0.20 -0.05 -0.05 0.44 -0.02 -0.31 9 1 0.00 0.03 0.02 0.04 -0.10 -0.05 0.01 -0.07 -0.20 10 1 0.00 0.02 -0.02 0.04 0.10 -0.06 -0.01 -0.07 0.20 11 1 -0.16 -0.07 0.07 0.20 0.05 -0.05 -0.43 -0.01 0.31 12 1 -0.02 0.03 0.04 -0.23 -0.05 0.21 -0.29 -0.09 0.15 13 6 0.06 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 14 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 16 6 -0.06 0.00 0.02 0.01 0.02 0.01 0.01 0.01 0.00 17 1 0.00 0.08 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 19 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.05 0.02 0.06 -0.11 0.00 -0.07 -0.05 -0.07 21 1 -0.01 0.05 -0.02 0.06 0.11 0.00 0.07 -0.05 0.07 22 1 -0.41 0.24 0.46 -0.38 0.17 0.39 -0.06 -0.01 0.01 23 1 0.42 0.24 -0.46 -0.38 -0.16 0.39 0.06 -0.01 -0.01 22 23 24 A A A Frequencies -- 949.1376 957.5474 979.9868 Red. masses -- 1.4388 1.4723 2.1901 Frc consts -- 0.7637 0.7954 1.2392 IR Inten -- 0.7173 1.3812 43.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.02 2 6 -0.06 0.06 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 3 6 0.03 0.05 0.05 0.06 0.01 -0.03 -0.01 0.00 0.01 4 6 0.03 -0.05 0.05 -0.06 0.01 0.03 0.01 0.00 -0.01 5 6 -0.06 -0.06 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 6 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.02 7 1 -0.28 0.02 0.17 0.44 -0.01 -0.37 0.04 -0.02 -0.04 8 1 0.40 -0.05 -0.31 -0.24 0.02 0.13 0.01 0.00 -0.03 9 1 -0.02 0.16 0.05 -0.02 0.04 0.15 0.00 -0.02 -0.02 10 1 -0.02 -0.16 0.05 0.02 0.04 -0.15 0.00 -0.02 0.02 11 1 0.40 0.05 -0.31 0.24 0.02 -0.13 -0.01 0.00 0.03 12 1 -0.28 -0.02 0.17 -0.44 -0.01 0.37 -0.04 -0.02 0.04 13 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 14 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 15 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.23 0.00 16 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 17 1 0.02 0.00 0.02 0.00 -0.03 0.00 0.00 0.49 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 20 1 -0.01 0.09 0.08 0.13 0.03 0.17 -0.03 -0.01 -0.04 21 1 -0.01 -0.09 0.08 -0.13 0.03 -0.17 0.03 -0.01 0.04 22 1 0.12 -0.15 -0.20 0.02 -0.03 -0.04 0.45 0.31 0.13 23 1 0.12 0.15 -0.20 -0.02 -0.03 0.04 -0.45 0.31 -0.13 25 26 27 A A A Frequencies -- 987.2562 998.3530 1013.7119 Red. masses -- 1.4941 2.4597 1.6926 Frc consts -- 0.8580 1.4444 1.0248 IR Inten -- 1.9749 9.7807 2.1733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.02 0.02 0.05 2 6 0.00 0.01 0.00 0.02 0.07 -0.10 0.07 -0.07 -0.01 3 6 0.00 0.01 0.01 0.04 0.16 0.14 -0.13 0.01 -0.04 4 6 0.00 -0.01 0.01 0.04 -0.16 0.14 0.13 0.01 0.04 5 6 0.00 -0.01 0.00 0.02 -0.07 -0.10 -0.07 -0.07 0.01 6 6 0.00 0.00 0.00 -0.04 0.02 -0.01 -0.02 0.02 -0.05 7 1 0.00 -0.01 0.00 0.01 -0.14 -0.15 0.13 0.21 0.09 8 1 -0.01 0.00 -0.02 -0.36 0.12 -0.23 -0.25 0.02 0.25 9 1 0.00 0.01 0.00 0.03 0.12 0.09 -0.02 0.13 -0.45 10 1 0.00 -0.01 0.00 0.03 -0.12 0.09 0.02 0.13 0.45 11 1 -0.01 0.00 -0.02 -0.36 -0.12 -0.23 0.25 0.02 -0.25 12 1 0.00 0.01 0.00 0.01 0.14 -0.15 -0.13 0.20 -0.09 13 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.01 14 8 0.03 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 6 -0.12 0.00 0.15 -0.02 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.01 17 1 -0.33 0.00 -0.61 0.00 0.00 0.02 0.00 0.00 0.00 18 1 0.67 0.00 0.17 -0.08 0.00 -0.03 0.00 -0.01 0.00 19 8 0.03 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.04 -0.26 0.04 -0.16 0.13 -0.13 21 1 0.01 0.01 0.01 0.04 0.26 0.04 0.16 0.13 0.13 22 1 0.00 0.00 0.00 -0.07 0.20 0.22 -0.02 0.02 0.03 23 1 0.00 0.00 0.00 -0.07 -0.20 0.22 0.02 0.02 -0.03 28 29 30 A A A Frequencies -- 1026.9528 1046.8449 1052.2623 Red. masses -- 1.0531 1.8497 2.3561 Frc consts -- 0.6544 1.1943 1.5370 IR Inten -- 0.1667 38.2529 7.0517 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 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 -0.07 0.11 3 6 0.00 0.00 0.00 0.00 0.02 0.02 0.04 0.02 -0.13 4 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 0.02 0.13 5 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.07 -0.07 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 7 1 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.06 0.29 0.21 8 1 0.00 0.00 0.00 -0.11 0.02 0.02 0.25 -0.12 -0.06 9 1 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.08 0.25 -0.03 10 1 0.00 -0.01 0.00 0.02 0.04 0.03 0.08 0.25 0.03 11 1 0.00 0.00 0.00 -0.11 -0.03 0.02 -0.24 -0.12 0.06 12 1 0.00 -0.01 0.01 0.02 0.01 -0.03 -0.06 0.29 -0.21 13 6 0.00 0.00 0.02 0.00 -0.03 -0.01 -0.07 0.01 -0.05 14 8 -0.02 -0.01 0.02 -0.06 0.05 -0.04 0.04 -0.03 0.04 15 6 0.00 0.02 0.00 0.18 0.00 0.15 0.00 0.08 0.00 16 6 0.00 0.00 -0.02 0.00 0.03 -0.01 0.07 0.01 0.05 17 1 0.00 -0.64 0.00 0.14 0.00 0.13 0.00 -0.12 0.00 18 1 0.00 0.76 0.00 0.17 0.00 0.12 0.00 -0.01 0.00 19 8 0.02 -0.01 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 -0.04 20 1 -0.01 0.00 -0.01 -0.01 -0.11 -0.05 0.19 0.12 0.32 21 1 0.01 0.00 0.01 -0.01 0.11 -0.05 -0.19 0.12 -0.32 22 1 0.05 0.04 0.04 -0.44 -0.40 -0.19 -0.04 0.01 -0.04 23 1 -0.05 0.04 -0.04 -0.44 0.40 -0.19 0.04 0.01 0.04 31 32 33 A A A Frequencies -- 1058.6048 1092.2616 1104.9671 Red. masses -- 3.7443 3.3257 1.7999 Frc consts -- 2.4722 2.3377 1.2948 IR Inten -- 13.7451 28.3923 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.02 -0.03 0.00 -0.07 0.09 -0.05 2 6 -0.04 -0.05 0.06 0.00 0.00 0.02 0.00 0.08 -0.02 3 6 0.02 0.01 -0.07 -0.02 0.01 -0.01 0.05 -0.06 0.04 4 6 -0.02 0.01 0.07 -0.02 -0.01 -0.01 0.05 0.06 0.04 5 6 0.04 -0.05 -0.06 0.00 0.00 0.02 0.00 -0.08 -0.02 6 6 -0.02 0.01 -0.01 0.02 0.03 0.00 -0.07 -0.09 -0.05 7 1 0.06 0.17 0.09 -0.01 -0.02 0.03 -0.02 0.05 -0.11 8 1 0.11 -0.07 -0.05 0.05 -0.02 -0.08 0.25 0.07 0.35 9 1 -0.05 0.14 -0.01 -0.05 0.20 -0.16 0.07 -0.30 0.28 10 1 0.05 0.14 0.01 -0.05 -0.20 -0.16 0.07 0.30 0.28 11 1 -0.11 -0.07 0.05 0.05 0.02 -0.08 0.25 -0.07 0.35 12 1 -0.06 0.17 -0.10 -0.01 0.02 0.03 -0.02 -0.05 -0.11 13 6 0.15 0.03 0.18 -0.16 0.03 -0.14 -0.04 0.00 -0.03 14 8 -0.12 0.04 -0.11 0.06 0.17 0.04 0.02 0.03 0.01 15 6 0.00 -0.18 0.00 0.12 0.00 0.09 0.01 0.00 0.01 16 6 -0.15 0.03 -0.18 -0.16 -0.03 -0.14 -0.04 0.00 -0.03 17 1 0.00 0.31 0.00 0.12 0.00 0.16 0.02 0.00 0.03 18 1 0.00 0.21 0.00 0.19 0.00 0.08 0.04 0.00 0.01 19 8 0.12 0.04 0.11 0.06 -0.17 0.05 0.02 -0.03 0.01 20 1 0.09 0.07 0.17 0.02 0.28 0.16 -0.02 -0.21 -0.13 21 1 -0.09 0.07 -0.17 0.02 -0.28 0.16 -0.02 0.21 -0.13 22 1 0.42 -0.05 -0.10 0.10 0.40 0.13 0.09 0.08 0.00 23 1 -0.42 -0.05 0.10 0.10 -0.40 0.13 0.09 -0.08 0.00 34 35 36 A A A Frequencies -- 1142.6803 1144.0179 1168.6065 Red. masses -- 1.3382 1.1103 2.3260 Frc consts -- 1.0295 0.8562 1.8715 IR Inten -- 7.3324 1.1450 133.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.05 0.04 -0.05 0.02 0.00 -0.02 0.01 0.01 0.01 3 6 -0.02 -0.03 0.04 0.06 0.00 -0.01 -0.01 0.03 -0.01 4 6 -0.02 0.03 0.04 -0.06 0.00 0.01 -0.01 -0.03 -0.01 5 6 0.05 -0.04 -0.05 -0.02 0.00 0.02 0.01 -0.01 0.01 6 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.04 -0.06 -0.08 0.01 0.02 0.01 0.08 0.18 0.05 8 1 0.08 0.06 0.31 -0.04 0.01 -0.07 -0.02 0.02 -0.01 9 1 -0.07 0.29 -0.19 -0.07 0.41 -0.14 0.00 0.02 -0.01 10 1 -0.07 -0.29 -0.20 0.07 0.41 0.14 0.00 -0.02 -0.01 11 1 0.08 -0.06 0.31 0.04 0.01 0.07 -0.02 -0.02 -0.01 12 1 -0.04 0.06 -0.08 -0.01 0.02 -0.01 0.08 -0.18 0.05 13 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 -0.07 14 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.12 -0.04 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.09 16 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 -0.07 17 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.03 0.00 0.06 18 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.04 19 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.12 0.04 0.10 20 1 0.11 0.36 0.30 -0.02 -0.50 -0.19 0.00 0.02 0.02 21 1 0.11 -0.36 0.30 0.02 -0.50 0.20 0.00 -0.02 0.02 22 1 -0.10 -0.04 0.03 0.00 0.02 0.02 -0.47 -0.36 -0.23 23 1 -0.10 0.04 0.03 0.00 0.02 -0.02 -0.47 0.36 -0.23 37 38 39 A A A Frequencies -- 1172.7390 1191.1782 1195.5461 Red. masses -- 1.2302 1.3187 1.0273 Frc consts -- 0.9969 1.1024 0.8652 IR Inten -- 17.2832 1.2095 0.0211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.01 0.01 3 6 -0.01 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 -0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.24 0.62 0.19 -0.02 -0.03 -0.01 -0.13 -0.32 -0.11 8 1 -0.03 0.03 0.00 0.02 0.00 0.05 0.30 0.00 0.48 9 1 0.00 0.04 -0.03 -0.01 0.04 -0.01 -0.04 0.17 -0.06 10 1 0.00 -0.04 -0.03 0.01 0.04 0.00 0.04 0.17 0.06 11 1 -0.03 -0.03 0.00 -0.02 0.00 -0.05 -0.30 0.00 -0.48 12 1 0.24 -0.62 0.19 0.02 -0.03 0.01 0.13 -0.32 0.11 13 6 0.01 0.00 0.01 0.05 0.06 0.04 0.00 -0.01 0.00 14 8 -0.02 0.01 -0.02 0.03 -0.05 0.03 0.00 0.00 0.00 15 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 -0.05 0.06 -0.04 0.00 -0.01 0.00 17 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 -0.02 0.00 18 1 -0.01 0.00 0.01 0.00 0.38 0.00 0.00 -0.02 0.00 19 8 -0.02 -0.01 -0.02 -0.03 -0.05 -0.03 0.00 0.00 0.00 20 1 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 0.06 0.03 21 1 0.01 -0.01 0.03 0.02 0.00 0.01 0.00 0.06 -0.03 22 1 0.07 0.06 0.04 -0.37 -0.39 -0.22 0.04 0.03 0.01 23 1 0.07 -0.06 0.04 0.37 -0.39 0.22 -0.04 0.03 -0.01 40 41 42 A A A Frequencies -- 1206.9339 1271.9228 1283.0349 Red. masses -- 1.0631 1.1156 1.1462 Frc consts -- 0.9124 1.0633 1.1117 IR Inten -- 8.2725 16.5181 8.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.03 0.00 0.02 0.03 0.06 0.01 0.05 0.02 4 6 0.00 0.03 0.00 -0.02 0.03 -0.06 0.01 -0.05 0.02 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 8 1 -0.14 0.02 -0.24 0.02 -0.01 0.04 0.02 0.00 0.07 9 1 0.04 -0.36 0.29 0.22 -0.19 -0.42 0.16 -0.22 -0.23 10 1 0.04 0.36 0.29 -0.23 -0.19 0.42 0.16 0.21 -0.22 11 1 -0.14 -0.02 -0.24 -0.02 -0.01 -0.04 0.02 0.00 0.07 12 1 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.04 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.01 0.00 0.02 0.00 0.07 0.00 0.14 0.00 0.49 18 1 0.02 0.00 0.00 0.00 0.07 0.00 0.50 0.00 0.02 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.13 0.34 0.26 0.39 -0.17 0.22 -0.24 0.20 -0.10 21 1 0.13 -0.34 0.26 -0.38 -0.17 -0.22 -0.24 -0.20 -0.10 22 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 23 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 43 44 45 A A A Frequencies -- 1287.4924 1290.6696 1301.4650 Red. masses -- 1.1307 2.1601 1.5831 Frc consts -- 1.1043 2.1201 1.5799 IR Inten -- 15.5635 22.7148 7.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.01 -0.06 0.04 0.00 0.00 0.00 3 6 -0.01 -0.05 -0.02 -0.03 0.19 -0.10 0.00 0.00 0.01 4 6 -0.01 0.05 -0.02 -0.03 -0.19 -0.10 0.00 0.00 -0.01 5 6 0.00 -0.01 -0.01 0.01 0.06 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.02 0.04 0.02 -0.11 -0.21 -0.07 -0.01 -0.01 0.00 8 1 -0.03 0.00 -0.06 0.17 -0.03 0.38 0.00 0.00 0.00 9 1 -0.17 0.24 0.21 -0.06 -0.07 0.34 0.03 -0.02 -0.06 10 1 -0.17 -0.24 0.21 -0.06 0.07 0.34 -0.03 -0.02 0.06 11 1 -0.03 0.00 -0.06 0.17 0.03 0.38 0.00 0.00 0.00 12 1 0.02 -0.04 0.02 -0.11 0.21 -0.07 0.01 -0.01 0.00 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.05 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.04 -0.03 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.14 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 17 1 0.14 0.00 0.48 0.00 0.00 0.01 0.00 -0.66 0.00 18 1 0.49 0.00 0.02 0.01 0.00 0.00 0.00 -0.64 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.04 0.03 20 1 0.24 -0.21 0.10 0.22 0.01 0.20 0.04 -0.02 0.02 21 1 0.24 0.21 0.10 0.22 -0.01 0.20 -0.04 -0.02 -0.02 22 1 0.02 0.01 0.01 0.01 0.00 -0.01 -0.12 -0.15 -0.10 23 1 0.02 -0.01 0.01 0.01 0.00 -0.01 0.12 -0.15 0.10 46 47 48 A A A Frequencies -- 1307.0991 1348.5076 1409.1264 Red. masses -- 1.3115 1.8551 3.3113 Frc consts -- 1.3202 1.9876 3.8740 IR Inten -- 0.0101 19.5142 4.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 -0.01 0.28 -0.02 2 6 -0.04 0.02 -0.07 0.03 -0.05 0.06 0.09 -0.04 0.10 3 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.02 0.00 -0.03 4 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.02 0.00 -0.03 5 6 0.04 0.02 0.07 -0.03 -0.05 -0.06 0.09 0.04 0.10 6 6 0.03 -0.06 0.02 -0.01 0.03 -0.01 -0.01 -0.28 -0.02 7 1 0.19 0.42 0.15 -0.10 -0.21 -0.07 -0.21 -0.22 -0.16 8 1 0.22 0.00 0.34 -0.02 -0.03 0.01 -0.33 0.02 -0.38 9 1 0.03 -0.16 0.14 0.10 -0.42 0.17 -0.02 0.08 -0.09 10 1 -0.03 -0.16 -0.14 -0.10 -0.43 -0.17 -0.02 -0.08 -0.09 11 1 -0.22 0.00 -0.34 0.02 -0.03 -0.01 -0.33 -0.02 -0.38 12 1 -0.19 0.42 -0.15 0.10 -0.21 0.07 -0.21 0.22 -0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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 -0.02 0.06 0.01 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 1 -0.04 -0.16 -0.11 -0.02 -0.38 -0.18 -0.01 -0.02 -0.01 21 1 0.04 -0.16 0.11 0.02 -0.38 0.19 -0.01 0.02 -0.01 22 1 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.09 -0.02 -0.01 23 1 0.01 -0.01 0.00 -0.01 0.00 0.01 0.09 0.02 -0.01 49 50 51 A A A Frequencies -- 1492.4102 1607.0612 1665.3706 Red. masses -- 6.0438 8.3631 8.5101 Frc consts -- 7.9312 12.7257 13.9062 IR Inten -- 24.3426 8.7004 6.3973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.10 0.17 0.25 0.16 0.26 0.20 0.25 2 6 0.09 0.09 0.20 -0.18 -0.14 -0.22 -0.25 -0.16 -0.29 3 6 0.00 -0.01 -0.04 0.01 0.01 0.03 0.02 0.01 0.05 4 6 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.02 0.01 -0.05 5 6 0.09 -0.09 0.20 -0.18 0.14 -0.22 0.25 -0.16 0.29 6 6 -0.11 0.05 -0.10 0.17 -0.25 0.15 -0.26 0.20 -0.25 7 1 -0.09 -0.10 -0.14 0.07 0.06 0.13 -0.03 -0.29 0.03 8 1 0.03 0.07 -0.16 -0.01 -0.12 0.00 0.02 -0.17 0.08 9 1 0.00 0.11 -0.12 -0.01 -0.11 0.13 -0.02 -0.09 0.14 10 1 0.00 -0.11 -0.12 -0.01 0.11 0.13 0.02 -0.09 -0.14 11 1 0.03 -0.07 -0.16 -0.01 0.12 0.00 -0.02 -0.17 -0.08 12 1 -0.09 0.10 -0.14 0.07 -0.06 0.13 0.03 -0.29 -0.03 13 6 0.07 0.37 -0.01 -0.01 0.34 0.01 -0.01 0.00 0.00 14 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.02 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.07 -0.37 -0.01 -0.01 -0.34 0.01 0.01 0.00 0.00 17 1 0.02 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.07 -0.14 -0.13 0.05 0.10 0.08 -0.05 -0.05 -0.05 21 1 -0.07 0.14 -0.13 0.05 -0.10 0.08 0.05 -0.05 0.05 22 1 -0.33 0.14 -0.07 -0.16 0.11 -0.19 -0.01 -0.01 -0.01 23 1 -0.33 -0.14 -0.07 -0.16 -0.11 -0.19 0.01 -0.01 0.01 52 53 54 A A A Frequencies -- 2649.7639 2657.1647 2672.0365 Red. masses -- 1.0785 1.0956 1.0894 Frc consts -- 4.4614 4.5578 4.5829 IR Inten -- 0.2682 26.9098 81.0940 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 -0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.43 0.18 0.15 0.02 0.01 0.01 0.43 0.18 0.15 10 1 -0.43 0.17 -0.15 0.02 -0.01 0.01 0.43 -0.18 0.15 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.66 0.00 0.19 0.04 0.00 -0.01 18 1 0.00 0.00 0.00 -0.04 0.00 0.72 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.30 -0.17 0.37 0.01 0.00 -0.01 0.30 0.18 -0.37 21 1 0.30 -0.18 -0.37 0.01 0.00 -0.01 0.30 -0.18 -0.37 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1433 2731.9284 2733.3210 Red. masses -- 1.0401 1.0532 1.0459 Frc consts -- 4.4581 4.6311 4.6041 IR Inten -- 28.6095 7.9407 40.8423 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 0.01 -0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 4 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 8 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.13 0.01 9 1 0.00 0.00 0.00 0.46 0.17 0.12 0.45 0.16 0.12 10 1 0.00 0.00 0.00 -0.45 0.17 -0.12 0.46 -0.17 0.12 11 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.13 0.01 12 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.07 0.00 0.68 0.00 0.00 0.00 0.00 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 0.02 0.30 0.15 -0.34 -0.31 -0.15 0.34 21 1 -0.01 0.01 0.02 -0.31 0.16 0.34 -0.31 0.15 0.34 22 1 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.0859 2742.1649 2751.8325 Red. masses -- 1.0698 1.0703 1.0756 Frc consts -- 4.7255 4.7418 4.7987 IR Inten -- 53.9682 36.8520 188.3644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 0.11 0.08 -0.08 0.11 -0.03 0.03 -0.04 8 1 0.11 0.65 -0.06 0.11 0.65 -0.06 -0.02 -0.14 0.01 9 1 0.09 0.03 0.03 0.10 0.04 0.03 -0.01 0.00 0.00 10 1 -0.09 0.03 -0.03 0.10 -0.04 0.03 0.01 0.00 0.00 11 1 -0.11 0.64 0.05 0.11 -0.66 -0.06 0.02 -0.14 -0.01 12 1 -0.09 -0.08 -0.11 0.08 0.08 0.11 0.03 0.03 0.04 13 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.04 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 0.04 0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.03 -0.06 -0.05 -0.02 0.06 0.00 0.00 0.00 21 1 -0.05 0.03 0.06 -0.05 0.02 0.05 0.00 0.00 0.00 22 1 0.05 -0.10 0.10 0.03 -0.07 0.06 0.23 -0.48 0.45 23 1 -0.05 -0.10 -0.10 0.03 0.07 0.06 -0.22 -0.47 -0.44 61 62 63 A A A Frequencies -- 2758.2318 2759.8549 2770.5868 Red. masses -- 1.0847 1.0705 1.0784 Frc consts -- 4.8622 4.8042 4.8772 IR Inten -- 58.8462 64.7521 156.6599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 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 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 7 1 0.11 -0.10 0.15 0.37 -0.33 0.47 0.35 -0.32 0.45 8 1 0.01 0.05 0.00 -0.03 -0.17 0.01 -0.03 -0.17 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 11 1 0.01 -0.05 0.00 0.03 -0.17 -0.01 -0.03 0.17 0.01 12 1 0.12 0.11 0.15 -0.37 -0.33 -0.47 0.35 0.32 0.45 13 6 0.02 -0.04 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.02 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 22 1 -0.21 0.45 -0.43 0.01 -0.01 0.01 0.06 -0.13 0.13 23 1 -0.22 -0.47 -0.44 -0.01 -0.02 -0.02 0.06 0.13 0.13 ------------------- - 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 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.486561653.385071778.57420 X 0.99982 -0.00001 0.01907 Y 0.00001 1.00000 0.00012 Z -0.01907 -0.00012 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09122 0.05239 0.04870 Rotational constants (GHZ): 1.90075 1.09154 1.01471 1 imaginary frequencies ignored. Zero-point vibrational energy 470602.6 (Joules/Mol) 112.47673 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.43 233.50 260.72 280.55 307.31 (Kelvin) 325.62 335.68 507.57 663.06 743.98 804.12 812.63 998.88 1110.93 1120.67 1145.21 1184.34 1238.38 1266.63 1325.58 1365.60 1377.70 1409.98 1420.44 1436.41 1458.50 1477.55 1506.17 1513.97 1523.09 1571.52 1589.80 1644.06 1645.98 1681.36 1687.31 1713.84 1720.12 1736.51 1830.01 1846.00 1852.41 1856.98 1872.52 1880.62 1940.20 2027.42 2147.24 2312.20 2396.09 3812.41 3823.06 3844.46 3880.58 3930.63 3932.63 3939.49 3945.36 3959.27 3968.48 3970.81 3986.25 Zero-point correction= 0.179243 (Hartree/Particle) Thermal correction to Energy= 0.188660 Thermal correction to Enthalpy= 0.189604 Thermal correction to Gibbs Free Energy= 0.144883 Sum of electronic and zero-point Energies= 0.171381 Sum of electronic and thermal Energies= 0.180797 Sum of electronic and thermal Enthalpies= 0.181742 Sum of electronic and thermal Free Energies= 0.137020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.386 37.496 94.123 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.414 Vibrational 116.608 31.534 23.742 Vibration 1 0.598 1.969 4.159 Vibration 2 0.622 1.889 2.523 Vibration 3 0.630 1.865 2.316 Vibration 4 0.636 1.847 2.180 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.908 Vibration 7 0.654 1.790 1.853 Vibration 8 0.729 1.570 1.154 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228387D-66 -66.641328 -153.447329 Total V=0 0.637661D+16 15.804590 36.391414 Vib (Bot) 0.517939D-80 -80.285722 -184.864706 Vib (Bot) 1 0.295466D+01 0.470507 1.083383 Vib (Bot) 2 0.124481D+01 0.095102 0.218980 Vib (Bot) 3 0.110791D+01 0.044505 0.102478 Vib (Bot) 4 0.102452D+01 0.010522 0.024228 Vib (Bot) 5 0.928524D+00 -0.032207 -0.074159 Vib (Bot) 6 0.871660D+00 -0.059653 -0.137356 Vib (Bot) 7 0.842973D+00 -0.074186 -0.170821 Vib (Bot) 8 0.522047D+00 -0.282290 -0.649997 Vib (Bot) 9 0.368811D+00 -0.433196 -0.997471 Vib (Bot) 10 0.312990D+00 -0.504469 -1.161584 Vib (Bot) 11 0.278393D+00 -0.555342 -1.278723 Vib (Bot) 12 0.273891D+00 -0.562423 -1.295026 Vib (V=0) 0.144610D+03 2.160197 4.974037 Vib (V=0) 1 0.349667D+01 0.543654 1.251810 Vib (V=0) 2 0.184147D+01 0.265165 0.610565 Vib (V=0) 3 0.171551D+01 0.234394 0.539712 Vib (V=0) 4 0.164002D+01 0.214850 0.494709 Vib (V=0) 5 0.155459D+01 0.191616 0.441211 Vib (V=0) 6 0.150488D+01 0.177503 0.408715 Vib (V=0) 7 0.148010D+01 0.170292 0.392112 Vib (V=0) 8 0.122286D+01 0.087378 0.201196 Vib (V=0) 9 0.112131D+01 0.049724 0.114494 Vib (V=0) 10 0.108988D+01 0.037380 0.086071 Vib (V=0) 11 0.107228D+01 0.030307 0.069786 Vib (V=0) 12 0.107010D+01 0.029425 0.067754 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598155D+06 5.776814 13.301605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023975 -0.000089481 0.000014157 2 6 0.015199283 -0.005325914 0.010292839 3 6 0.000047883 0.000014563 0.000023939 4 6 0.000010700 -0.000011359 0.000011411 5 6 0.014933326 0.006291036 0.010045848 6 6 0.000023917 0.000064069 -0.000025759 7 1 -0.000011163 0.000020384 0.000012693 8 1 -0.000010189 -0.000023833 0.000001156 9 1 -0.000004442 0.000006346 -0.000005526 10 1 0.000001399 -0.000007202 -0.000007331 11 1 0.000002672 0.000024265 0.000005757 12 1 -0.000004763 -0.000024081 0.000012625 13 6 -0.015231117 0.005350935 -0.010363847 14 8 0.000057729 -0.000013573 0.000010665 15 6 0.000015282 0.000007915 -0.000003134 16 6 -0.014992116 -0.006306700 -0.010044353 17 1 -0.000019383 0.000002328 -0.000013947 18 1 0.000000718 -0.000003664 0.000022528 19 8 0.000030325 -0.000003536 -0.000011557 20 1 -0.000006920 -0.000003063 -0.000000582 21 1 -0.000008527 0.000004327 -0.000007720 22 1 -0.000014100 0.000006430 0.000013184 23 1 0.000003460 0.000019809 0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.015231117 RMS 0.004603575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018703861 RMS 0.002133369 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00258 0.00324 0.00478 0.01025 0.01050 Eigenvalues --- 0.01126 0.01689 0.01825 0.01899 0.01956 Eigenvalues --- 0.02335 0.02393 0.02727 0.02964 0.03066 Eigenvalues --- 0.03229 0.03338 0.03620 0.03952 0.04230 Eigenvalues --- 0.04775 0.04816 0.05676 0.06677 0.06685 Eigenvalues --- 0.06996 0.07170 0.07773 0.08386 0.08547 Eigenvalues --- 0.08900 0.09690 0.10124 0.10257 0.10478 Eigenvalues --- 0.11433 0.14310 0.20660 0.23756 0.24232 Eigenvalues --- 0.24581 0.25052 0.25123 0.25152 0.26396 Eigenvalues --- 0.26442 0.26776 0.26856 0.26992 0.27644 Eigenvalues --- 0.28388 0.31135 0.32247 0.32840 0.34719 Eigenvalues --- 0.36494 0.37427 0.41993 0.53388 0.53899 Eigenvalues --- 0.609151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 67.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069352 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 0.00030 0.00000 -0.00010 -0.00010 2.59032 R2 2.70020 0.00077 0.00000 0.00017 0.00017 2.70036 R3 2.05122 -0.00002 0.00000 -0.00010 -0.00010 2.05112 R4 2.84653 0.00026 0.00000 -0.00001 -0.00001 2.84653 R5 2.06063 0.00002 0.00000 0.00010 0.00010 2.06073 R6 4.15740 0.01870 0.00000 0.00000 0.00000 4.15740 R7 2.91070 0.00064 0.00000 -0.00008 -0.00008 2.91062 R8 2.09519 0.00000 0.00000 0.00001 0.00001 2.09521 R9 2.09916 -0.00001 0.00000 -0.00006 -0.00006 2.09909 R10 2.84651 0.00026 0.00000 -0.00001 -0.00001 2.84650 R11 2.09519 -0.00001 0.00000 0.00002 0.00002 2.09521 R12 2.09913 -0.00001 0.00000 -0.00004 -0.00004 2.09909 R13 2.59028 0.00036 0.00000 0.00002 0.00002 2.59029 R14 2.06063 0.00002 0.00000 0.00009 0.00009 2.06072 R15 4.15817 0.01867 0.00000 0.00000 0.00000 4.15817 R16 2.05124 -0.00002 0.00000 -0.00011 -0.00011 2.05113 R17 2.66928 -0.00001 0.00000 -0.00008 -0.00008 2.66920 R18 2.60655 -0.00130 0.00000 0.00002 0.00002 2.60657 R19 2.02544 -0.00002 0.00000 -0.00008 -0.00008 2.02535 R20 2.74687 -0.00005 0.00000 0.00005 0.00005 2.74692 R21 2.07518 0.00002 0.00000 0.00010 0.00010 2.07528 R22 2.07359 0.00002 0.00000 0.00007 0.00007 2.07365 R23 2.74694 -0.00005 0.00000 -0.00001 -0.00001 2.74694 R24 2.66918 -0.00001 0.00000 -0.00003 -0.00003 2.66916 R25 2.02533 0.00000 0.00000 0.00000 0.00000 2.02533 A1 2.06379 0.00034 0.00000 -0.00006 -0.00006 2.06374 A2 2.12673 -0.00016 0.00000 0.00017 0.00017 2.12690 A3 2.07696 -0.00011 0.00000 -0.00013 -0.00013 2.07683 A4 2.11754 -0.00058 0.00000 -0.00010 -0.00010 2.11744 A5 2.11554 0.00026 0.00000 0.00014 0.00014 2.11568 A6 1.65079 0.00032 0.00000 -0.00041 -0.00041 1.65038 A7 1.99906 0.00027 0.00000 -0.00005 -0.00005 1.99901 A8 1.65832 0.00040 0.00000 0.00082 0.00082 1.65913 A9 1.70268 -0.00062 0.00000 -0.00035 -0.00035 1.70234 A10 1.97543 0.00033 0.00000 0.00003 0.00003 1.97546 A11 1.92091 -0.00012 0.00000 -0.00009 -0.00009 1.92082 A12 1.87692 -0.00009 0.00000 0.00003 0.00003 1.87695 A13 1.93005 0.00017 0.00000 -0.00013 -0.00013 1.92993 A14 1.91109 -0.00037 0.00000 0.00009 0.00009 1.91118 A15 1.84401 0.00005 0.00000 0.00008 0.00008 1.84409 A16 1.97549 0.00033 0.00000 -0.00004 -0.00004 1.97545 A17 1.92999 0.00017 0.00000 -0.00006 -0.00006 1.92993 A18 1.91112 -0.00038 0.00000 0.00006 0.00006 1.91118 A19 1.92088 -0.00012 0.00000 -0.00007 -0.00007 1.92081 A20 1.87686 -0.00009 0.00000 0.00011 0.00011 1.87696 A21 1.84408 0.00005 0.00000 0.00002 0.00002 1.84409 A22 2.11748 -0.00059 0.00000 0.00002 0.00002 2.11750 A23 1.99910 0.00027 0.00000 -0.00007 -0.00007 1.99903 A24 1.65901 0.00040 0.00000 -0.00007 -0.00007 1.65894 A25 2.11572 0.00027 0.00000 -0.00004 -0.00004 2.11568 A26 1.65013 0.00032 0.00000 0.00011 0.00011 1.65024 A27 1.70221 -0.00062 0.00000 0.00023 0.00023 1.70244 A28 2.06382 0.00031 0.00000 -0.00005 -0.00005 2.06377 A29 2.07696 -0.00010 0.00000 -0.00015 -0.00015 2.07682 A30 2.12670 -0.00015 0.00000 0.00019 0.00019 2.12689 A31 1.78439 0.00036 0.00000 -0.00130 -0.00130 1.78309 A32 1.88207 -0.00097 0.00000 -0.00014 -0.00014 1.88193 A33 1.43804 0.00053 0.00000 0.00070 0.00070 1.43874 A34 1.91385 0.00020 0.00000 0.00007 0.00007 1.91392 A35 1.94399 -0.00012 0.00000 0.00007 0.00007 1.94406 A36 2.34254 0.00000 0.00000 0.00009 0.00009 2.34263 A37 1.86878 -0.00011 0.00000 -0.00004 -0.00004 1.86874 A38 1.89019 0.00014 0.00000 0.00003 0.00003 1.89021 A39 1.89720 -0.00006 0.00000 -0.00008 -0.00008 1.89712 A40 1.85918 -0.00016 0.00000 0.00000 0.00000 1.85918 A41 2.02330 0.00000 0.00000 0.00004 0.00004 2.02334 A42 1.89028 0.00014 0.00000 -0.00007 -0.00007 1.89021 A43 1.89703 -0.00006 0.00000 0.00008 0.00008 1.89711 A44 1.88176 -0.00095 0.00000 0.00010 0.00010 1.88186 A45 1.78312 0.00037 0.00000 -0.00004 -0.00004 1.78308 A46 1.43887 0.00050 0.00000 -0.00040 -0.00040 1.43847 A47 1.91400 0.00019 0.00000 -0.00005 -0.00005 1.91396 A48 2.34239 0.00001 0.00000 0.00032 0.00032 2.34271 A49 1.94423 -0.00012 0.00000 -0.00012 -0.00012 1.94411 A50 1.86871 -0.00010 0.00000 0.00003 0.00003 1.86874 D1 -0.55453 0.00025 0.00000 -0.00025 -0.00025 -0.55478 D2 2.94333 0.00035 0.00000 -0.00019 -0.00019 2.94314 D3 1.16829 0.00083 0.00000 0.00045 0.00045 1.16874 D4 2.77849 -0.00012 0.00000 -0.00011 -0.00011 2.77838 D5 -0.00684 -0.00002 0.00000 -0.00005 -0.00005 -0.00689 D6 -1.78188 0.00046 0.00000 0.00059 0.00059 -1.78129 D7 0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00005 D8 -2.95550 -0.00035 0.00000 -0.00013 -0.00013 -2.95563 D9 2.95597 0.00035 0.00000 -0.00026 -0.00026 2.95571 D10 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D11 0.52855 -0.00025 0.00000 0.00067 0.00067 0.52922 D12 2.69802 0.00012 0.00000 0.00046 0.00046 2.69848 D13 -1.58459 0.00007 0.00000 0.00053 0.00053 -1.58407 D14 -2.94714 -0.00033 0.00000 0.00066 0.00066 -2.94648 D15 -0.77767 0.00004 0.00000 0.00045 0.00045 -0.77722 D16 1.22290 -0.00001 0.00000 0.00052 0.00052 1.22342 D17 -1.19010 -0.00078 0.00000 0.00066 0.00066 -1.18943 D18 0.97937 -0.00041 0.00000 0.00045 0.00045 0.97982 D19 2.97995 -0.00046 0.00000 0.00051 0.00052 2.98046 D20 -3.03442 0.00020 0.00000 -0.00074 -0.00074 -3.03516 D21 -1.01764 0.00021 0.00000 -0.00131 -0.00131 -1.01895 D22 1.32315 0.00026 0.00000 -0.00101 -0.00101 1.32214 D23 -0.90430 -0.00028 0.00000 -0.00078 -0.00078 -0.90508 D24 1.11248 -0.00027 0.00000 -0.00135 -0.00135 1.11112 D25 -2.82991 -0.00022 0.00000 -0.00106 -0.00106 -2.83097 D26 1.11341 -0.00002 0.00000 -0.00073 -0.00074 1.11267 D27 3.13018 -0.00002 0.00000 -0.00131 -0.00131 3.12888 D28 -0.81221 0.00003 0.00000 -0.00101 -0.00101 -0.81322 D29 0.00046 0.00000 0.00000 -0.00061 -0.00061 -0.00015 D30 2.16490 0.00022 0.00000 -0.00079 -0.00079 2.16411 D31 -2.09324 0.00016 0.00000 -0.00077 -0.00077 -2.09401 D32 -2.16402 -0.00022 0.00000 -0.00042 -0.00042 -2.16444 D33 0.00042 0.00000 0.00000 -0.00059 -0.00059 -0.00017 D34 2.02547 -0.00006 0.00000 -0.00057 -0.00057 2.02489 D35 2.09418 -0.00016 0.00000 -0.00050 -0.00050 2.09368 D36 -2.02457 0.00006 0.00000 -0.00067 -0.00067 -2.02524 D37 0.00048 0.00000 0.00000 -0.00065 -0.00065 -0.00017 D38 -0.52919 0.00026 0.00000 0.00025 0.00025 -0.52895 D39 2.94595 0.00034 0.00000 0.00055 0.00055 2.94649 D40 1.18909 0.00079 0.00000 0.00033 0.00033 1.18943 D41 -2.69860 -0.00011 0.00000 0.00041 0.00041 -2.69819 D42 0.77654 -0.00003 0.00000 0.00071 0.00071 0.77725 D43 -0.98032 0.00041 0.00000 0.00050 0.00050 -0.97982 D44 1.58398 -0.00007 0.00000 0.00037 0.00037 1.58435 D45 -1.22407 0.00001 0.00000 0.00067 0.00067 -1.22340 D46 -2.98092 0.00046 0.00000 0.00046 0.00046 -2.98046 D47 0.55444 -0.00025 0.00000 0.00018 0.00018 0.55462 D48 -2.77860 0.00012 0.00000 0.00011 0.00011 -2.77850 D49 -2.94287 -0.00035 0.00000 -0.00015 -0.00015 -2.94302 D50 0.00727 0.00002 0.00000 -0.00022 -0.00022 0.00705 D51 -1.16877 -0.00082 0.00000 0.00019 0.00019 -1.16859 D52 1.78136 -0.00045 0.00000 0.00012 0.00012 1.78148 D53 -1.11013 0.00027 0.00000 -0.00108 -0.00108 -1.11121 D54 0.90612 0.00027 0.00000 -0.00111 -0.00111 0.90500 D55 2.83220 0.00022 0.00000 -0.00130 -0.00130 2.83089 D56 1.01993 -0.00022 0.00000 -0.00105 -0.00105 1.01888 D57 3.03618 -0.00021 0.00000 -0.00108 -0.00108 3.03509 D58 -1.32093 -0.00027 0.00000 -0.00128 -0.00128 -1.32220 D59 -3.12793 0.00001 0.00000 -0.00103 -0.00103 -3.12896 D60 -1.11168 0.00002 0.00000 -0.00106 -0.00106 -1.11275 D61 0.81440 -0.00003 0.00000 -0.00126 -0.00126 0.81314 D62 1.98021 -0.00069 0.00000 -0.00006 -0.00006 1.98015 D63 -0.01331 0.00015 0.00000 0.00071 0.00071 -0.01261 D64 -2.79274 -0.00001 0.00000 0.00022 0.00022 -2.79252 D65 -0.00124 0.00001 0.00000 0.00128 0.00128 0.00003 D66 -1.92951 -0.00003 0.00000 0.00130 0.00130 -1.92821 D67 1.68972 -0.00022 0.00000 0.00094 0.00094 1.69066 D68 1.92858 0.00003 0.00000 -0.00027 -0.00027 1.92831 D69 0.00031 -0.00001 0.00000 -0.00025 -0.00025 0.00006 D70 -2.66364 -0.00019 0.00000 -0.00061 -0.00061 -2.66425 D71 -1.69138 0.00022 0.00000 0.00035 0.00035 -1.69102 D72 2.66354 0.00018 0.00000 0.00038 0.00038 2.66392 D73 -0.00041 0.00000 0.00000 0.00002 0.00002 -0.00040 D74 2.05058 -0.00009 0.00000 -0.00094 -0.00094 2.04964 D75 -2.02064 -0.00004 0.00000 -0.00093 -0.00093 -2.02156 D76 0.02066 -0.00023 0.00000 -0.00087 -0.00087 0.01979 D77 -0.02048 0.00023 0.00000 0.00073 0.00073 -0.01976 D78 -2.05034 0.00009 0.00000 0.00073 0.00073 -2.04961 D79 2.02093 0.00003 0.00000 0.00068 0.00068 2.02161 D80 -1.97980 0.00068 0.00000 -0.00038 -0.00038 -1.98018 D81 0.01282 -0.00014 0.00000 -0.00031 -0.00031 0.01251 D82 2.79269 0.00002 0.00000 0.00009 0.00009 2.79278 Item Value Threshold Converged? 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:59:28 2018.