Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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. 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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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- Exo transition state optimisation unfrozen PM6 ex 2 jjr115 ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.11707 -0.64553 -0.75556 C -1.19954 -1.35788 0.02877 C -1.11077 1.35436 0.10067 C -2.08094 0.74623 -0.71464 C 0.74286 -0.67736 -0.985 H 0.53227 -1.26608 -1.86471 C 0.73443 0.73482 -0.92471 H 0.55781 1.37702 -1.77551 H -1.00059 2.43724 0.05971 H -1.13033 -2.43773 -0.09275 C -0.79516 0.72706 1.44745 H 0.16749 1.10452 1.80961 H -1.54625 1.08062 2.16675 C -0.82004 -0.83004 1.39859 H 0.14184 -1.26001 1.70022 H -1.55459 -1.20467 2.12516 O 1.82448 1.14076 -0.15151 O 1.8205 -1.14712 -0.24309 C 2.37982 -0.02785 0.43606 H 2.1255 -0.07263 1.5043 H 3.46915 -0.02567 0.3078 H -2.69472 -1.15634 -1.52366 H -2.62908 1.33174 -1.44991 Add virtual bond connecting atoms C5 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H20 and H12 Dist= 4.36D+00. Add virtual bond connecting atoms H20 and H15 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3928 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2943 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5163 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5189 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4135 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.3901 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.3967 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0984 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5581 calculate D2E/DX2 analytically ! ! R20 R(12,20) 2.3049 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.099 calculate D2E/DX2 analytically ! ! R23 R(15,20) 2.3202 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4237 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3222 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.2535 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.23 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 98.9868 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 118.894 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 119.503 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 101.0132 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.8205 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.4769 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 100.7613 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 118.5626 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 118.6238 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 100.2298 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 97.0472 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.019 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.856 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 120.3168 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 120.4546 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 91.9006 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 105.8099 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 108.6786 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 125.3502 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 113.7001 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 108.6313 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.8318 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 93.5846 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 108.3432 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 124.1386 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 108.0185 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 113.0 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.475 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.7958 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.4345 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.8697 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.6363 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.3476 calculate D2E/DX2 analytically ! ! A37 A(11,12,20) 121.7802 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.348 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.3742 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 108.1378 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 111.6817 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.3062 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.7194 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 121.7599 calculate D2E/DX2 analytically ! ! A45 A(7,17,19) 107.1505 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 107.0666 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 107.2026 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 110.1808 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 109.7635 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 109.9222 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 109.6302 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 110.094 calculate D2E/DX2 analytically ! ! A53 A(12,20,15) 61.5687 calculate D2E/DX2 analytically ! ! A54 A(12,20,19) 107.7293 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 107.5042 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -64.1236 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -172.0738 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 36.6683 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 103.42 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) -4.5302 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -155.7882 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.8267 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 167.5164 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) -166.7199 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) -0.0302 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -71.5874 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 56.0778 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 172.5796 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 50.3608 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.0261 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -65.4722 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 167.5022 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.8326 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 51.6691 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -34.0211 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.6317 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.6978 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.1486 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.4619 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -170.1324 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 173.7768 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 49.1663 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -65.5042 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.4722 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -101.1983 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 173.4887 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) 6.8181 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -38.7686 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 154.5608 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -56.9501 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 70.699 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.6285 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.8771 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -51.228 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.4445 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.0367 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -168.3142 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -52.6418 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 162.1054 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -83.1781 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 37.4168 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.7376 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 170.4542 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.951 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -49.0463 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 65.6702 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -173.7349 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.2975 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -107.0075 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 117.1872 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 104.3684 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -2.9366 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -138.7419 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -116.2362 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 136.4588 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) 0.6535 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -106.752 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 152.4915 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 7.9234 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 107.5733 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -8.9846 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -150.1698 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,20) -96.765 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,20) 147.2874 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,20) 28.3863 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) -1.9309 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 121.3971 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -121.9744 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -125.4219 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) -2.0939 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 114.5346 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 117.7661 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -118.9059 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) -2.2774 calculate D2E/DX2 analytically ! ! D80 D(11,12,20,15) -29.7719 calculate D2E/DX2 analytically ! ! D81 D(11,12,20,19) 70.9471 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,20) 100.142 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,20) -24.8561 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,20) -143.6403 calculate D2E/DX2 analytically ! ! D85 D(14,15,20,12) 28.2113 calculate D2E/DX2 analytically ! ! D86 D(14,15,20,19) -72.8789 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,18) 13.8112 calculate D2E/DX2 analytically ! ! D88 D(7,17,19,20) -105.7811 calculate D2E/DX2 analytically ! ! D89 D(7,17,19,21) 132.8193 calculate D2E/DX2 analytically ! ! D90 D(5,18,19,17) -13.3992 calculate D2E/DX2 analytically ! ! D91 D(5,18,19,20) 106.3588 calculate D2E/DX2 analytically ! ! D92 D(5,18,19,21) -132.4932 calculate D2E/DX2 analytically ! ! D93 D(17,19,20,12) 26.1875 calculate D2E/DX2 analytically ! ! D94 D(17,19,20,15) 91.1454 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,12) -91.7407 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,15) -26.7828 calculate D2E/DX2 analytically ! ! D97 D(21,19,20,12) 147.39 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,15) -147.6521 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117067 -0.645529 -0.755564 2 6 0 -1.199537 -1.357878 0.028768 3 6 0 -1.110771 1.354357 0.100670 4 6 0 -2.080943 0.746227 -0.714639 5 6 0 0.742861 -0.677358 -0.984999 6 1 0 0.532266 -1.266077 -1.864707 7 6 0 0.734434 0.734823 -0.924714 8 1 0 0.557811 1.377021 -1.775509 9 1 0 -1.000592 2.437244 0.059712 10 1 0 -1.130326 -2.437734 -0.092748 11 6 0 -0.795156 0.727055 1.447453 12 1 0 0.167492 1.104522 1.809612 13 1 0 -1.546247 1.080617 2.166750 14 6 0 -0.820035 -0.830036 1.398594 15 1 0 0.141839 -1.260010 1.700221 16 1 0 -1.554590 -1.204674 2.125159 17 8 0 1.824481 1.140762 -0.151510 18 8 0 1.820503 -1.147120 -0.243093 19 6 0 2.379819 -0.027850 0.436064 20 1 0 2.125501 -0.072629 1.504300 21 1 0 3.469152 -0.025674 0.307803 22 1 0 -2.694719 -1.156341 -1.523656 23 1 0 -2.629083 1.331736 -1.449909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401599 0.000000 3 C 2.396938 2.714640 0.000000 4 C 1.392826 2.399331 1.405626 0.000000 5 C 2.869293 2.294284 2.956771 3.173887 0.000000 6 H 2.938408 2.567648 3.664553 3.492977 1.079271 7 C 3.172545 3.004791 2.200004 2.823227 1.413492 8 H 3.505135 3.717978 2.510922 2.913137 2.208987 9 H 3.378562 3.800459 1.089248 2.150887 3.719112 10 H 2.150577 1.088873 3.797071 3.380537 2.721004 11 C 2.912854 2.554043 1.518863 2.515603 3.202295 12 H 3.855129 3.332205 2.148687 3.399364 3.363926 13 H 3.441705 3.261508 2.129145 2.949596 4.273642 14 C 2.521256 1.516266 2.557481 2.922370 2.854377 15 H 3.392805 2.145372 3.310968 3.846725 2.812671 16 H 2.987907 2.131757 3.293049 3.485329 3.902490 17 O 4.369384 3.926880 2.953798 3.965490 2.273800 18 O 4.002334 3.039567 3.868841 4.362155 1.390113 19 C 4.692919 3.840137 3.769244 4.671371 2.262943 20 H 4.840928 3.858100 3.805249 4.825804 2.911014 21 H 5.720211 4.863053 4.787806 5.696031 3.086858 22 H 1.088382 2.164765 3.383922 2.156616 3.512340 23 H 2.157279 3.385869 2.170271 1.088072 3.952544 6 7 8 9 10 6 H 0.000000 7 C 2.219923 0.000000 8 H 2.644726 1.080493 0.000000 9 H 4.446080 2.622527 2.630728 0.000000 10 H 2.697560 3.772879 4.498205 4.879087 0.000000 11 C 4.087179 2.822567 3.555342 2.211962 3.535597 12 H 4.387872 2.816849 3.616586 2.490526 4.225030 13 H 5.106842 3.857231 4.478428 2.564719 4.202037 14 C 3.559211 3.203579 4.104204 3.535580 2.214740 15 H 3.586249 3.349748 4.382655 4.203107 2.494028 16 H 4.503084 4.278201 5.132504 4.223334 2.572848 17 O 3.224552 1.396722 2.073076 3.115528 4.641117 18 O 2.074449 2.277249 3.211538 4.571426 3.224233 19 C 3.200032 2.267306 3.191306 4.200656 4.290490 20 H 3.913173 2.913272 3.913602 4.261309 4.329514 21 H 3.857940 3.094533 3.844951 5.109415 5.208999 22 H 3.246812 3.961606 4.130412 4.276795 2.477255 23 H 4.112763 3.456209 3.203804 2.480542 4.277507 11 12 13 14 15 11 C 0.000000 12 H 1.095596 0.000000 13 H 1.098422 1.750720 0.000000 14 C 1.558056 2.210579 2.183585 0.000000 15 H 2.211397 2.367200 2.923323 1.095928 0.000000 16 H 2.183484 2.897848 2.285685 1.099009 1.749716 17 O 3.096826 2.567669 4.091424 3.644219 3.467549 18 O 3.634852 3.466401 4.701613 3.125399 2.570433 19 C 3.416615 2.839593 4.431475 3.436427 2.850415 20 H 3.028690 2.304929 3.905195 3.043193 2.320167 21 H 4.477692 3.799175 5.462032 4.498216 3.812273 22 H 3.997876 4.941096 4.465654 3.487185 4.295369 23 H 3.481901 4.300806 3.783625 4.007478 4.931377 16 17 18 19 20 16 H 0.000000 17 O 4.701320 0.000000 18 O 4.123492 2.289718 0.000000 19 C 4.440443 1.421020 1.423676 0.000000 20 H 3.900008 2.074762 2.073870 1.099005 0.000000 21 H 5.470906 2.067966 2.068616 1.096860 1.799780 22 H 3.823098 5.251917 4.693310 5.555622 5.794607 23 H 4.513205 4.642902 5.234496 5.522180 5.771106 21 22 23 21 H 0.000000 22 H 6.528856 0.000000 23 H 6.490037 2.490035 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 -2.117067 -0.645529 -0.755564 2 6 0 -1.199537 -1.357878 0.028768 3 6 0 -1.110771 1.354357 0.100670 4 6 0 -2.080943 0.746227 -0.714639 5 6 0 0.742861 -0.677358 -0.984999 6 1 0 0.532266 -1.266077 -1.864707 7 6 0 0.734434 0.734823 -0.924714 8 1 0 0.557811 1.377021 -1.775509 9 1 0 -1.000592 2.437244 0.059712 10 1 0 -1.130326 -2.437734 -0.092748 11 6 0 -0.795156 0.727055 1.447453 12 1 0 0.167492 1.104522 1.809612 13 1 0 -1.546247 1.080617 2.166750 14 6 0 -0.820035 -0.830036 1.398594 15 1 0 0.141839 -1.260010 1.700221 16 1 0 -1.554590 -1.204674 2.125159 17 8 0 1.824481 1.140762 -0.151510 18 8 0 1.820503 -1.147120 -0.243093 19 6 0 2.379819 -0.027850 0.436064 20 1 0 2.125501 -0.072629 1.504300 21 1 0 3.469152 -0.025674 0.307803 22 1 0 -2.694719 -1.156341 -1.523656 23 1 0 -2.629083 1.331736 -1.449909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9104842 1.0196293 0.9572869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.000676888932 -1.219873366474 -1.427809081958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.266796377188 -2.566017767674 0.054363595300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.099053301512 2.559363601946 0.190238683707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.932412603880 1.410164322044 -1.350472039970 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.403803794996 -1.280021086033 -1.861378397257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 1.005836996932 -2.392538792764 -3.523785594166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.387878888434 1.388614252931 -1.747456257336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.054109705791 2.602192572950 -3.355225802565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.890845307349 4.605723479199 0.112839280756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.136006400769 -4.606649861588 -0.175268365464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.502627306151 1.373934660556 2.735289714133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 0.316513726919 2.087244040486 3.419671040693 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.921983643204 2.042069913454 4.094564052339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.549641599245 -1.568540896674 2.642959585006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.268036891255 -2.381073875308 3.212952009290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.937749329857 -2.276504211584 4.015968452746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.447769137390 2.155727931955 -0.286312452484 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.440252105645 -2.167742472923 -0.459379240912 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.497206021203 -0.052628631118 0.824041490320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 4.016614656388 -0.137248710838 2.842714975609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 6.555747058433 -0.048516444779 0.581663326790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.092280902331 -2.185168227311 -2.879292606819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.968247162831 2.516615908793 -2.739930973697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 379.2404714823 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) = 0.776855284903E-02 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0002 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 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= 69 RMS=1.25D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.61D-04 Max=1.06D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.91D-04 Max=3.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.36D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.00D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.82D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.39D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=1.06D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.98D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.15D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.19134 -1.07791 -1.07635 -0.97508 -0.95215 Alpha occ. eigenvalues -- -0.93633 -0.87514 -0.80783 -0.78499 -0.76240 Alpha occ. eigenvalues -- -0.66200 -0.64634 -0.62587 -0.60021 -0.57377 Alpha occ. eigenvalues -- -0.57198 -0.55854 -0.52110 -0.50103 -0.50038 Alpha occ. eigenvalues -- -0.49737 -0.49144 -0.47077 -0.45567 -0.44106 Alpha occ. eigenvalues -- -0.42481 -0.42262 -0.39623 -0.30810 -0.29860 Alpha virt. eigenvalues -- 0.00221 0.01214 0.06114 0.08272 0.08305 Alpha virt. eigenvalues -- 0.11552 0.14761 0.15209 0.16233 0.16668 Alpha virt. eigenvalues -- 0.17721 0.18046 0.18343 0.18526 0.19252 Alpha virt. eigenvalues -- 0.20301 0.20501 0.20707 0.21460 0.21815 Alpha virt. eigenvalues -- 0.22528 0.23177 0.23439 0.23816 0.23981 Alpha virt. eigenvalues -- 0.24112 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19134 -1.07791 -1.07635 -0.97508 -0.95215 1 1 C 1S 0.01988 -0.12233 0.34221 -0.05730 0.41642 2 1PX 0.01131 -0.02724 0.08241 -0.00866 -0.00057 3 1PY 0.00356 -0.02721 0.05838 -0.02070 0.09916 4 1PZ 0.00641 -0.02576 0.07252 0.02708 -0.03068 5 2 C 1S 0.03548 -0.10275 0.33403 0.02965 0.05168 6 1PX 0.01332 0.02310 -0.03526 -0.00163 -0.12138 7 1PY 0.01297 -0.04033 0.10235 -0.00023 0.03862 8 1PZ 0.00320 -0.00673 0.01679 0.08205 -0.16699 9 3 C 1S 0.03832 -0.14862 0.32155 -0.00002 0.02323 10 1PX 0.01468 0.00613 -0.05002 -0.00509 -0.11966 11 1PY -0.01402 0.03654 -0.10083 -0.00545 -0.02287 12 1PZ 0.00215 -0.00430 0.01202 0.08447 -0.16588 13 4 C 1S 0.02022 -0.13411 0.33831 -0.07029 0.39926 14 1PX 0.01163 -0.03453 0.07762 -0.01350 -0.01036 15 1PY -0.00424 0.02106 -0.06981 0.01023 -0.10904 16 1PZ 0.00625 -0.02767 0.06739 0.02481 -0.04093 17 5 C 1S 0.27788 0.11048 0.12440 -0.40152 -0.12751 18 1PX 0.14753 0.14018 -0.01991 -0.01297 -0.01066 19 1PY 0.06400 -0.10886 -0.01779 -0.08748 -0.02486 20 1PZ 0.10827 0.07596 0.02755 0.05090 -0.00251 21 6 H 1S 0.06440 0.03494 0.05745 -0.17862 -0.04622 22 7 C 1S 0.27302 -0.17269 0.02308 -0.40506 -0.12949 23 1PX 0.14406 -0.09139 -0.11093 -0.01422 -0.01062 24 1PY -0.07474 -0.08292 -0.05129 0.08056 0.02355 25 1PZ 0.09826 -0.08212 -0.03250 0.05864 -0.00137 26 8 H 1S 0.06459 -0.06678 0.02136 -0.18271 -0.04783 27 9 H 1S 0.01403 -0.05425 0.10206 -0.00629 -0.00462 28 10 H 1S 0.01261 -0.02786 0.10916 0.00788 0.00931 29 11 C 1S 0.04626 -0.13659 0.31604 0.19261 -0.36132 30 1PX 0.01111 0.00717 -0.03278 0.00024 -0.02786 31 1PY -0.00678 0.00833 -0.04729 -0.03867 0.05824 32 1PZ -0.01272 0.03338 -0.07203 0.02753 -0.04787 33 12 H 1S 0.03166 -0.05810 0.11180 0.09202 -0.17408 34 13 H 1S 0.01385 -0.05429 0.12816 0.09071 -0.16249 35 14 C 1S 0.04530 -0.10779 0.32407 0.20530 -0.35003 36 1PX 0.01093 0.01470 -0.02878 0.00033 -0.03131 37 1PY 0.00777 -0.02740 0.04819 0.02953 -0.06066 38 1PZ -0.01165 0.02127 -0.07162 0.02432 -0.05602 39 15 H 1S 0.03138 -0.03163 0.12118 0.09716 -0.16839 40 16 H 1S 0.01358 -0.04372 0.12963 0.09665 -0.15829 41 17 O 1S 0.47361 -0.55668 -0.30617 0.05005 0.04127 42 1PX -0.06359 0.06512 -0.00707 0.20244 0.09373 43 1PY -0.21782 0.07717 0.05996 -0.07450 -0.03946 44 1PZ -0.02563 0.02205 0.00012 0.19226 0.06327 45 18 O 1S 0.48788 0.61231 0.13898 0.05201 0.03846 46 1PX -0.06545 -0.04614 -0.04694 0.20117 0.09179 47 1PY 0.22163 0.09137 0.00549 0.05765 0.03305 48 1PZ -0.01072 -0.01309 -0.01445 0.19756 0.06589 49 19 C 1S 0.34933 0.01712 -0.06870 0.42754 0.17681 50 1PX -0.14705 0.00003 0.00483 0.04581 0.02908 51 1PY 0.00378 -0.25216 -0.09791 -0.00204 0.00134 52 1PZ -0.14266 -0.01871 0.02438 0.04345 -0.00900 53 20 H 1S 0.11085 0.00081 -0.01022 0.20655 0.05801 54 21 H 1S 0.09877 0.00791 -0.02851 0.20532 0.09169 55 22 H 1S 0.00454 -0.03613 0.10362 -0.02886 0.17919 56 23 H 1S 0.00467 -0.04111 0.10187 -0.03473 0.17087 6 7 8 9 10 O O O O O Eigenvalues -- -0.93633 -0.87514 -0.80783 -0.78499 -0.76240 1 1 C 1S -0.22923 -0.05542 -0.00457 -0.28681 -0.19081 2 1PX -0.07073 0.02048 0.00029 -0.01853 0.17085 3 1PY 0.17664 -0.01677 0.01746 0.20435 -0.23350 4 1PZ -0.05955 -0.00848 -0.02076 0.01801 0.15052 5 2 C 1S -0.45393 -0.00912 -0.05326 -0.07513 0.37349 6 1PX 0.03947 0.03421 0.02995 0.16095 0.01419 7 1PY 0.01938 -0.00131 0.00485 -0.01374 -0.13149 8 1PZ -0.01585 -0.01748 -0.05995 0.24846 -0.01816 9 3 C 1S 0.45418 -0.01975 0.02623 0.06582 0.37565 10 1PX -0.04635 0.03804 -0.03971 -0.16002 0.01380 11 1PY 0.02249 -0.00202 -0.00995 0.00604 0.13189 12 1PZ 0.01272 -0.02370 0.06469 -0.24788 -0.01171 13 4 C 1S 0.24249 -0.06023 0.01989 0.29816 -0.18488 14 1PX 0.08049 0.02053 -0.01056 0.02548 0.18350 15 1PY 0.16438 0.01257 0.00074 0.19367 0.21848 16 1PZ 0.06735 -0.00991 0.01500 -0.01353 0.16328 17 5 C 1S -0.07667 0.26982 0.35352 0.04249 -0.01654 18 1PX 0.03009 -0.12555 0.04667 0.01601 -0.04708 19 1PY 0.04243 0.22477 -0.22534 -0.03104 -0.06718 20 1PZ 0.00089 -0.10575 -0.04592 0.00806 0.02014 21 6 H 1S -0.05526 0.12136 0.24722 0.02010 0.01489 22 7 C 1S 0.05298 0.27287 -0.34497 -0.04543 -0.03869 23 1PX -0.04171 -0.12255 -0.04956 -0.01810 -0.05870 24 1PY 0.04798 -0.21320 -0.23207 -0.02607 0.05072 25 1PZ 0.00639 -0.12497 0.02379 -0.01352 0.02836 26 8 H 1S 0.04534 0.12410 -0.24216 -0.01832 -0.00189 27 9 H 1S 0.22004 -0.00796 -0.00092 0.02802 0.25391 28 10 H 1S -0.21911 -0.00148 -0.01935 -0.03508 0.25349 29 11 C 1S 0.24258 -0.04287 0.10753 -0.33870 -0.15667 30 1PX -0.02301 0.02500 -0.01025 -0.02886 -0.03396 31 1PY 0.15047 0.00022 0.04954 -0.17989 0.14989 32 1PZ -0.07349 -0.00581 0.01304 -0.04572 -0.19262 33 12 H 1S 0.11444 -0.00221 0.05622 -0.21140 -0.09553 34 13 H 1S 0.11878 -0.03080 0.06606 -0.19165 -0.10422 35 14 C 1S -0.25880 -0.03051 -0.09551 0.34160 -0.15117 36 1PX 0.03000 0.02351 0.01234 0.02408 -0.04158 37 1PY 0.14061 -0.00770 0.05945 -0.18110 -0.13912 38 1PZ 0.08025 -0.00778 0.00188 0.03758 -0.20068 39 15 H 1S -0.12094 0.00410 -0.05013 0.21251 -0.09033 40 16 H 1S -0.12565 -0.02379 -0.05814 0.19434 -0.10320 41 17 O 1S -0.05407 -0.37623 0.09511 0.02860 0.03991 42 1PX -0.03145 0.07406 0.30704 0.06582 0.02735 43 1PY 0.01165 -0.17335 -0.08646 -0.01370 0.02501 44 1PZ -0.01019 0.07079 0.27270 0.03594 0.04122 45 18 O 1S 0.04928 -0.36747 -0.10831 -0.02306 0.03529 46 1PX 0.05042 0.07825 -0.30762 -0.06206 0.00142 47 1PY 0.01739 0.16974 -0.05936 -0.01304 -0.03347 48 1PZ 0.03141 0.08989 -0.28090 -0.03739 0.01271 49 19 C 1S 0.02301 0.41392 0.00484 -0.00009 0.02254 50 1PX 0.00347 0.08504 0.00228 0.00111 0.01727 51 1PY -0.04451 -0.00960 0.30625 0.05471 0.01342 52 1PZ 0.00177 0.09973 0.01409 0.00098 0.00726 53 20 H 1S 0.01137 0.22579 0.00291 -0.00106 0.00471 54 21 H 1S 0.01170 0.22414 0.00290 0.00056 0.02046 55 22 H 1S -0.10710 -0.02411 0.00171 -0.18739 -0.13831 56 23 H 1S 0.11277 -0.02629 0.00635 0.19381 -0.13439 11 12 13 14 15 O O O O O Eigenvalues -- -0.66200 -0.64634 -0.62587 -0.60021 -0.57377 1 1 C 1S 0.00049 0.03625 -0.02553 0.23393 -0.00500 2 1PX -0.02322 -0.08692 0.19060 -0.12665 0.03982 3 1PY -0.02945 -0.05102 0.18778 -0.12917 0.01361 4 1PZ -0.03485 -0.17383 0.19633 -0.11666 -0.10755 5 2 C 1S -0.01481 -0.01458 -0.04692 -0.23124 -0.01493 6 1PX -0.01745 0.08194 0.02328 -0.12826 0.11745 7 1PY -0.04693 -0.14247 0.30830 0.17721 0.00562 8 1PZ -0.01327 -0.06105 0.01663 -0.00672 -0.06126 9 3 C 1S -0.01752 -0.00269 -0.03646 0.23150 0.01321 10 1PX -0.01393 0.10406 0.01710 0.14139 0.10937 11 1PY 0.05202 0.14958 -0.30056 0.16986 -0.00443 12 1PZ -0.01131 -0.05123 -0.00362 0.01401 -0.04462 13 4 C 1S -0.00284 0.02112 -0.03838 -0.23525 -0.01808 14 1PX -0.02168 -0.07936 0.18458 0.11995 0.04758 15 1PY 0.03072 0.05637 -0.21647 -0.14209 -0.01758 16 1PZ -0.03357 -0.16666 0.18672 0.10299 -0.08792 17 5 C 1S 0.06230 0.04751 0.03725 -0.05912 0.04437 18 1PX -0.03106 -0.07395 -0.09952 0.09844 -0.30137 19 1PY -0.17250 -0.17405 -0.08216 0.03627 0.12297 20 1PZ -0.31178 0.05202 0.00017 0.06730 -0.16855 21 6 H 1S 0.25269 0.07894 0.06123 -0.09959 0.11793 22 7 C 1S 0.06315 0.04934 0.03913 0.05326 -0.01931 23 1PX -0.02757 -0.07612 -0.09530 -0.10346 -0.24621 24 1PY 0.19652 0.16849 0.07921 0.03611 -0.15250 25 1PZ -0.29723 0.06699 0.01205 -0.05990 -0.09377 26 8 H 1S 0.25450 0.07617 0.05488 0.09073 0.00927 27 9 H 1S 0.02709 0.10710 -0.21128 0.24438 0.01352 28 10 H 1S 0.02538 0.09522 -0.22260 -0.24474 0.00059 29 11 C 1S 0.03617 -0.02090 -0.02228 -0.16010 0.00990 30 1PX -0.05392 0.19218 -0.00030 0.00535 0.21669 31 1PY 0.00179 0.06527 -0.14109 -0.05685 -0.02515 32 1PZ 0.07915 0.06205 -0.17647 -0.18158 -0.04944 33 12 H 1S -0.00559 0.14838 -0.07240 -0.12658 0.11259 34 13 H 1S 0.07370 -0.05322 -0.11950 -0.17056 -0.12550 35 14 C 1S 0.03252 -0.00988 -0.01381 0.16366 0.02092 36 1PX -0.05347 0.18660 0.00384 0.00737 0.22778 37 1PY -0.00285 -0.07998 0.14826 -0.06261 0.01624 38 1PZ 0.07616 0.06417 -0.16081 0.18080 -0.02898 39 15 H 1S -0.01006 0.15391 -0.06329 0.12980 0.13225 40 16 H 1S 0.07064 -0.03871 -0.11456 0.16898 -0.11211 41 17 O 1S 0.16829 0.04964 0.09508 -0.03185 0.15268 42 1PX 0.22543 -0.22724 -0.06827 0.11287 0.24227 43 1PY 0.24508 0.19908 0.18455 -0.05621 0.02508 44 1PZ -0.13780 0.14738 0.09084 0.10232 0.24000 45 18 O 1S 0.16913 0.05068 0.09479 0.02529 0.13271 46 1PX 0.22924 -0.23160 -0.06370 -0.08951 0.31816 47 1PY -0.23626 -0.21265 -0.19358 -0.02760 -0.01719 48 1PZ -0.15462 0.12494 0.08176 -0.11520 0.29423 49 19 C 1S 0.07440 0.07144 0.03409 -0.00280 -0.13591 50 1PX 0.38820 -0.08654 0.02281 0.00662 -0.22118 51 1PY 0.00011 -0.01437 -0.01210 0.14094 -0.03823 52 1PZ -0.04360 0.44436 0.24192 -0.01990 -0.21808 53 20 H 1S -0.03862 0.34293 0.16767 -0.01952 -0.17394 54 21 H 1S 0.28909 -0.04605 0.01823 0.00457 -0.21182 55 22 H 1S 0.03284 0.14094 -0.22639 0.25833 0.03071 56 23 H 1S 0.03086 0.12707 -0.23745 -0.25658 0.00809 16 17 18 19 20 O O O O O Eigenvalues -- -0.57198 -0.55854 -0.52110 -0.50103 -0.50038 1 1 C 1S -0.06112 0.00437 -0.00736 -0.02639 0.02037 2 1PX 0.04619 -0.01205 -0.24386 -0.14308 -0.02937 3 1PY 0.03086 0.13002 0.29425 -0.12437 0.12422 4 1PZ 0.05621 -0.07475 -0.05570 -0.22647 -0.03901 5 2 C 1S 0.10329 0.03392 0.01434 -0.04837 -0.03996 6 1PX 0.00123 0.17235 0.14673 0.11173 0.07652 7 1PY -0.06017 0.00939 -0.07100 -0.19500 -0.17761 8 1PZ 0.03030 0.06678 0.36121 -0.04578 -0.05330 9 3 C 1S -0.10712 0.02838 0.01365 0.04926 0.03522 10 1PX 0.03515 0.16518 0.14912 -0.09327 -0.12253 11 1PY -0.06846 -0.03453 0.04044 -0.22666 -0.12983 12 1PZ -0.06427 0.07441 0.35931 0.03959 0.02999 13 4 C 1S 0.05640 0.01293 -0.01188 -0.01225 0.02163 14 1PX -0.02009 -0.02606 -0.25516 0.06520 0.12167 15 1PY 0.02944 -0.11973 -0.28035 0.10429 -0.15604 16 1PZ -0.08376 -0.08516 -0.06639 0.07354 0.20302 17 5 C 1S -0.20249 -0.03013 0.02195 0.07713 -0.02286 18 1PX 0.13245 0.09231 -0.03885 -0.07657 0.09319 19 1PY 0.12913 -0.04864 0.03977 0.24351 -0.21520 20 1PZ 0.24462 0.11384 -0.03907 0.25838 -0.02682 21 6 H 1S -0.31692 -0.07469 0.02092 -0.19656 0.08265 22 7 C 1S 0.20695 -0.03067 0.03047 0.03989 -0.08919 23 1PX -0.21219 0.08916 -0.04009 -0.08834 0.07029 24 1PY 0.10669 0.03913 -0.03337 -0.24362 0.24551 25 1PZ -0.27742 0.12545 -0.04522 0.04315 -0.26388 26 8 H 1S 0.33467 -0.07957 0.02925 -0.10677 0.20035 27 9 H 1S -0.09466 0.00319 0.04106 -0.15679 -0.08838 28 10 H 1S 0.08968 0.01651 0.03979 0.12896 0.12324 29 11 C 1S 0.06444 0.02465 -0.00786 0.03808 -0.00087 30 1PX 0.07083 0.34765 -0.18720 -0.22305 -0.06230 31 1PY 0.00736 0.01841 0.27784 -0.08252 0.10561 32 1PZ 0.08597 -0.20845 -0.22061 -0.11371 0.01096 33 12 H 1S 0.09589 0.17044 -0.10557 -0.18066 -0.01756 34 13 H 1S 0.03821 -0.24735 0.04885 0.05917 0.05896 35 14 C 1S -0.05835 0.01800 -0.00784 -0.00619 -0.03866 36 1PX 0.00181 0.34539 -0.20135 0.07223 0.22203 37 1PY 0.03351 -0.01420 -0.25752 0.07587 -0.11734 38 1PZ -0.09121 -0.21907 -0.23687 0.03134 0.08886 39 15 H 1S -0.05516 0.17079 -0.10523 0.03371 0.18389 40 16 H 1S -0.07875 -0.25250 0.04378 -0.04005 -0.05819 41 17 O 1S -0.06184 -0.06584 0.02581 0.15016 0.01805 42 1PX 0.28509 -0.02356 0.02806 0.15737 0.20279 43 1PY -0.12484 -0.01947 0.02598 0.32972 0.05855 44 1PZ 0.20929 -0.22027 0.08390 -0.06040 -0.19651 45 18 O 1S 0.10612 -0.06763 0.03540 0.01730 -0.16827 46 1PX -0.20272 -0.01431 0.02705 -0.16212 -0.19608 47 1PY -0.12621 0.04088 -0.05038 -0.04340 0.37743 48 1PZ -0.13753 -0.22360 0.07204 0.17535 0.11129 49 19 C 1S -0.02047 0.02236 -0.00517 -0.04912 0.04383 50 1PX -0.03171 0.30688 -0.05165 0.23120 -0.21438 51 1PY 0.31907 0.00373 0.00694 -0.07258 -0.10001 52 1PZ -0.01248 -0.15431 0.04020 0.05585 -0.05079 53 20 H 1S -0.02149 -0.12403 0.01989 -0.03531 0.03914 54 21 H 1S -0.03208 0.24719 -0.04553 0.15107 -0.14197 55 22 H 1S -0.08711 0.00111 0.02032 0.20711 0.00013 56 23 H 1S 0.08716 0.01122 0.01180 -0.02701 -0.20059 21 22 23 24 25 O O O O O Eigenvalues -- -0.49737 -0.49144 -0.47077 -0.45567 -0.44106 1 1 C 1S 0.02463 -0.04421 -0.03656 0.03005 -0.03090 2 1PX 0.10755 -0.15363 -0.07123 -0.14564 0.00787 3 1PY -0.03413 -0.23701 0.01240 -0.16033 -0.00302 4 1PZ 0.12844 -0.15820 -0.01908 0.18890 0.06629 5 2 C 1S 0.06012 0.00783 -0.01962 0.00130 -0.03765 6 1PX -0.04970 0.04255 -0.08153 -0.20334 -0.13210 7 1PY 0.31570 0.04467 -0.19167 0.04766 -0.10192 8 1PZ 0.05112 0.09273 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0.04116 15 1PY -0.01017 0.00538 -0.00097 0.10351 -0.11154 16 1PZ -0.05443 -0.08921 0.01263 -0.07298 0.06571 17 5 C 1S -0.25084 0.15794 0.16990 0.00692 0.02580 18 1PX 0.03498 -0.01600 -0.06680 -0.01995 -0.00200 19 1PY 0.22111 -0.14458 -0.24527 -0.01425 -0.02578 20 1PZ 0.19969 -0.12953 -0.36063 -0.01036 -0.02327 21 6 H 1S 0.44156 -0.27548 -0.50522 -0.02346 -0.05060 22 7 C 1S -0.26531 0.15395 -0.17681 -0.00788 0.02797 23 1PX 0.01952 -0.00340 0.05738 0.02179 -0.00232 24 1PY -0.22095 0.12513 -0.27645 -0.01618 0.03360 25 1PZ 0.19352 -0.09900 0.35112 0.01058 -0.02427 26 8 H 1S 0.44867 -0.24162 0.51743 0.02572 -0.05758 27 9 H 1S 0.00878 -0.06882 0.02459 -0.26964 0.41111 28 10 H 1S 0.00656 -0.07417 -0.01210 0.25890 0.40969 29 11 C 1S -0.03892 -0.03142 -0.00712 -0.06814 -0.11432 30 1PX 0.21024 0.34958 -0.00645 -0.08664 0.03526 31 1PY -0.01534 -0.02151 0.01126 -0.02709 -0.02894 32 1PZ -0.02079 -0.04853 -0.00072 0.05317 -0.07851 33 12 H 1S -0.16687 -0.29086 0.00349 0.13291 0.07912 34 13 H 1S 0.20275 0.31598 -0.00243 -0.03614 0.14761 35 14 C 1S -0.03720 -0.02826 0.00754 0.07530 -0.11359 36 1PX 0.20841 0.35033 -0.01949 0.09280 0.06347 37 1PY 0.01131 0.01373 0.01030 -0.02893 0.03167 38 1PZ -0.03120 -0.06879 0.00343 -0.05804 -0.09270 39 15 H 1S -0.16540 -0.29259 0.02037 -0.14684 0.05493 40 16 H 1S 0.20209 0.31940 -0.01824 0.03644 0.17609 41 17 O 1S -0.00673 -0.00174 -0.02831 -0.00288 0.00121 42 1PX -0.05021 0.02758 0.00896 0.00105 0.00852 43 1PY 0.05260 -0.02389 0.04878 0.00446 -0.00890 44 1PZ -0.04859 0.04416 -0.04163 0.00258 0.00279 45 18 O 1S -0.00714 0.00065 0.02948 0.00246 0.00106 46 1PX -0.04895 0.02636 -0.01001 -0.00148 0.00737 47 1PY -0.05158 0.02572 0.04712 0.00336 0.00741 48 1PZ -0.04958 0.04779 0.04169 -0.00149 0.00264 49 19 C 1S 0.04373 -0.09930 0.00349 -0.00077 0.00541 50 1PX -0.00086 0.00246 0.00060 -0.00041 0.00512 51 1PY 0.00371 0.00472 0.06994 0.00001 -0.00216 52 1PZ -0.07554 -0.05002 0.00616 -0.00176 0.02167 53 20 H 1S 0.04711 0.12289 -0.00553 0.00225 -0.02749 54 21 H 1S -0.03137 0.04795 -0.00183 0.00053 -0.00504 55 22 H 1S -0.04235 -0.10571 0.00708 -0.18166 0.27213 56 23 H 1S -0.04378 -0.10368 0.00149 0.17807 0.26290 51 52 53 54 55 V V V V V Eigenvalues -- 0.22528 0.23177 0.23439 0.23816 0.23981 1 1 C 1S 0.06020 -0.24749 0.25375 -0.12396 0.07164 2 1PX -0.00415 0.09928 -0.19459 -0.18895 0.09072 3 1PY -0.07311 0.17951 0.10312 -0.16829 0.21048 4 1PZ 0.00537 0.13930 -0.25248 -0.20631 0.13508 5 2 C 1S -0.09163 0.17732 0.22453 0.02831 0.05834 6 1PX 0.08031 -0.05799 -0.00724 -0.09609 0.01264 7 1PY 0.05162 -0.19541 -0.16777 0.25148 -0.27047 8 1PZ 0.00839 -0.07092 0.01815 -0.04680 -0.08001 9 3 C 1S 0.07303 0.22186 -0.18692 -0.02672 -0.04980 10 1PX -0.08765 -0.05386 -0.00271 0.11096 -0.02838 11 1PY 0.02654 0.24008 -0.12974 0.23638 -0.26145 12 1PZ -0.00992 -0.04924 -0.03427 0.07074 0.05724 13 4 C 1S -0.06864 -0.19808 -0.29097 0.12573 -0.07752 14 1PX -0.00117 0.05200 0.21194 0.17975 -0.07871 15 1PY -0.07590 -0.21002 0.04428 -0.18755 0.21645 16 1PZ -0.00836 0.07960 0.27562 0.19067 -0.11934 17 5 C 1S -0.00175 -0.00396 -0.00231 0.00071 0.00570 18 1PX 0.00283 -0.00018 0.01000 0.00490 0.00380 19 1PY 0.00212 0.00210 0.00971 -0.00469 0.00787 20 1PZ -0.00002 -0.00116 0.00072 0.00241 0.00871 21 6 H 1S 0.00064 0.00325 0.01327 -0.00105 0.00694 22 7 C 1S 0.00566 -0.00348 0.00180 -0.00185 -0.00485 23 1PX -0.00340 0.00287 -0.01026 -0.00601 -0.00379 24 1PY 0.00584 -0.00630 0.00965 -0.00566 0.00971 25 1PZ -0.00196 0.00026 -0.00082 -0.00295 -0.00851 26 8 H 1S -0.00671 0.00772 -0.01352 0.00233 -0.00803 27 9 H 1S -0.06749 -0.35262 0.22496 -0.18545 0.23640 28 10 H 1S 0.10670 -0.29380 -0.28234 0.18996 -0.25331 29 11 C 1S -0.05900 -0.13186 0.03396 -0.22515 -0.33984 30 1PX 0.44732 0.00138 0.00001 -0.12465 -0.01426 31 1PY -0.00369 -0.09494 0.06294 -0.10901 0.00602 32 1PZ -0.11974 -0.08635 -0.04284 -0.18986 -0.11881 33 12 H 1S -0.29888 0.13698 -0.03179 0.31625 0.25564 34 13 H 1S 0.40227 0.14966 -0.01752 0.19564 0.26272 35 14 C 1S 0.06115 -0.13094 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H 1S -0.07624 0.37349 -0.37070 -0.18657 0.15212 56 23 H 1S 0.08400 0.30475 0.42891 0.18221 -0.14428 56 V Eigenvalues -- 0.24112 1 1 C 1S -0.17282 2 1PX 0.00574 3 1PY 0.13543 4 1PZ 0.04956 5 2 C 1S 0.02177 6 1PX -0.10659 7 1PY 0.01407 8 1PZ -0.16896 9 3 C 1S 0.00856 10 1PX -0.09448 11 1PY 0.01032 12 1PZ -0.16348 13 4 C 1S -0.17345 14 1PX 0.01876 15 1PY -0.14266 16 1PZ 0.06804 17 5 C 1S 0.00571 18 1PX 0.00640 19 1PY -0.00319 20 1PZ 0.00953 21 6 H 1S 0.00080 22 7 C 1S 0.00562 23 1PX 0.00681 24 1PY 0.00142 25 1PZ 0.01100 26 8 H 1S 0.00141 27 9 H 1S -0.00649 28 10 H 1S -0.00763 29 11 C 1S 0.34239 30 1PX 0.06002 31 1PY 0.19681 32 1PZ 0.11650 33 12 H 1S -0.32929 34 13 H 1S -0.26649 35 14 C 1S 0.34792 36 1PX 0.06870 37 1PY -0.20985 38 1PZ 0.10689 39 15 H 1S -0.34297 40 16 H 1S -0.26664 41 17 O 1S -0.00366 42 1PX -0.00081 43 1PY 0.00569 44 1PZ 0.01230 45 18 O 1S -0.00352 46 1PX -0.00117 47 1PY -0.00647 48 1PZ 0.01197 49 19 C 1S -0.03145 50 1PX -0.00987 51 1PY 0.00169 52 1PZ -0.03977 53 20 H 1S 0.07519 54 21 H 1S 0.01848 55 22 H 1S 0.19292 56 23 H 1S 0.21946 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10504 2 1PX -0.05387 1.01007 3 1PY -0.03913 0.02803 1.00349 4 1PZ -0.02693 -0.00097 0.01150 1.06698 5 2 C 1S 0.28841 0.37772 -0.23396 0.23823 1.12978 6 1PX -0.33765 0.18830 0.32190 -0.62817 0.03996 7 1PY 0.25506 0.36071 -0.07648 0.12129 -0.04921 8 1PZ -0.25303 -0.51966 0.17536 0.10094 -0.01817 9 3 C 1S 0.00200 0.00080 -0.00154 -0.00487 -0.04054 10 1PX 0.00699 -0.00169 0.02223 0.03046 -0.04087 11 1PY 0.00517 -0.01576 0.00786 -0.00991 0.03455 12 1PZ -0.00460 0.00853 0.00609 -0.01017 0.02046 13 4 C 1S 0.29039 -0.01767 0.48895 0.04439 0.00202 14 1PX -0.04147 0.35587 -0.04095 -0.23358 -0.00002 15 1PY -0.48960 0.00047 -0.64284 -0.02489 0.00241 16 1PZ 0.01343 -0.23548 -0.01853 0.31450 -0.00448 17 5 C 1S -0.00668 -0.01219 0.00058 0.00526 0.02646 18 1PX 0.00164 -0.00681 0.00073 0.01319 -0.09337 19 1PY 0.00516 0.02025 0.00206 -0.01036 -0.02622 20 1PZ -0.00516 0.00496 0.00046 -0.02069 0.07663 21 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0.04200 0.94138 11 1PY 0.07638 0.03228 -0.04287 0.04798 0.01324 12 1PZ 0.13114 0.04594 -0.12898 -0.01498 0.00740 13 4 C 1S 0.00749 -0.00536 -0.00514 0.28516 -0.35634 14 1PX -0.00353 0.01510 0.01098 0.39741 0.13053 15 1PY -0.02280 0.00879 -0.00646 0.19488 -0.29779 16 1PZ 0.03253 0.00982 -0.01224 0.23968 -0.64832 17 5 C 1S 0.11785 0.04552 -0.06151 -0.00661 -0.00623 18 1PX -0.28645 -0.10816 0.17357 0.01582 -0.00300 19 1PY -0.09548 -0.02233 0.05091 0.00196 -0.01623 20 1PZ 0.23431 0.07649 -0.12193 -0.01729 -0.01253 21 6 H 1S -0.01644 -0.00765 0.00515 0.01412 0.03989 22 7 C 1S -0.00385 -0.00486 0.00060 0.03523 0.13580 23 1PX -0.00359 -0.00588 0.00475 -0.10860 -0.29202 24 1PY 0.01744 0.00844 -0.01157 0.02605 0.08605 25 1PZ -0.01251 -0.00173 0.00542 0.08922 0.24198 26 8 H 1S 0.04459 0.01668 -0.02539 -0.00768 -0.01669 27 9 H 1S 0.01893 0.01375 -0.00886 0.56891 0.10141 28 10 H 1S 0.06937 -0.79282 -0.09388 0.01765 0.01627 29 11 C 1S 0.00121 -0.00631 0.00029 0.22684 0.11155 30 1PX 0.01780 0.00307 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-0.096080 3 C -0.079315 4 C -0.201056 5 C -0.004260 6 H 0.177863 7 C -0.001916 8 H 0.176055 9 H 0.127424 10 H 0.128200 11 C -0.256189 12 H 0.138278 13 H 0.136811 14 C -0.252918 15 H 0.138384 16 H 0.136451 17 O -0.406155 18 O -0.398015 19 C 0.196903 20 H 0.114186 21 H 0.129369 22 H 0.140148 23 H 0.141399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045418 2 C 0.032120 3 C 0.048109 4 C -0.059657 5 C 0.173603 7 C 0.174139 11 C 0.018900 14 C 0.021916 17 O -0.406155 18 O -0.398015 19 C 0.440458 APT charges: 1 1 C -0.185566 2 C -0.096080 3 C -0.079315 4 C -0.201056 5 C -0.004260 6 H 0.177863 7 C -0.001916 8 H 0.176055 9 H 0.127424 10 H 0.128200 11 C -0.256189 12 H 0.138278 13 H 0.136811 14 C -0.252918 15 H 0.138384 16 H 0.136451 17 O -0.406155 18 O -0.398015 19 C 0.196903 20 H 0.114186 21 H 0.129369 22 H 0.140148 23 H 0.141399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045418 2 C 0.032120 3 C 0.048109 4 C -0.059657 5 C 0.173603 7 C 0.174139 11 C 0.018900 14 C 0.021916 17 O -0.406155 18 O -0.398015 19 C 0.440458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0660 Y= -0.0395 Z= 0.1820 Tot= 0.1976 N-N= 3.792404714823D+02 E-N=-6.821500726988D+02 KE=-3.750046197503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191344 -1.028200 2 O -1.077909 -0.905899 3 O -1.076348 -1.087757 4 O -0.975085 -0.948373 5 O -0.952154 -0.988261 6 O -0.936332 -0.979816 7 O -0.875143 -0.806198 8 O -0.807826 -0.720305 9 O -0.784990 -0.819241 10 O -0.762400 -0.791682 11 O -0.661999 -0.605642 12 O -0.646337 -0.608258 13 O -0.625869 -0.623827 14 O -0.600213 -0.647714 15 O -0.573772 -0.498499 16 O -0.571978 -0.543729 17 O -0.558537 -0.558566 18 O -0.521103 -0.498738 19 O -0.501026 -0.475303 20 O -0.500379 -0.456483 21 O -0.497370 -0.426896 22 O -0.491437 -0.507329 23 O -0.470772 -0.385798 24 O -0.455671 -0.454313 25 O -0.441065 -0.419704 26 O -0.424813 -0.448684 27 O -0.422621 -0.443999 28 O -0.396234 -0.397625 29 O -0.308104 -0.357190 30 O -0.298604 -0.316202 31 V 0.002207 -0.293251 32 V 0.012139 -0.299724 33 V 0.061135 -0.183382 34 V 0.082717 -0.146203 35 V 0.083052 -0.259001 36 V 0.115523 -0.124977 37 V 0.147606 -0.220810 38 V 0.152092 -0.228645 39 V 0.162327 -0.152157 40 V 0.166676 -0.137274 41 V 0.177211 -0.221177 42 V 0.180458 -0.256687 43 V 0.183430 -0.255408 44 V 0.185257 -0.186104 45 V 0.192524 -0.221713 46 V 0.203010 -0.262877 47 V 0.205010 -0.267128 48 V 0.207065 -0.248697 49 V 0.214603 -0.266435 50 V 0.218153 -0.265034 51 V 0.225279 -0.249912 52 V 0.231766 -0.258908 53 V 0.234395 -0.244644 54 V 0.238160 -0.229165 55 V 0.239805 -0.246529 56 V 0.241117 -0.251983 Total kinetic energy from orbitals=-3.750046197503D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.504 -1.683 85.881 12.914 0.768 46.297 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020299818 -0.025041890 0.004174406 2 6 -0.019461705 0.006717962 0.001319632 3 6 -0.020470392 -0.005495088 0.001759115 4 6 0.022688872 0.022829518 0.004407311 5 6 -0.007556028 0.019351138 -0.017070219 6 1 -0.005888697 -0.006348831 0.009706160 7 6 -0.006551314 -0.018176526 -0.017724455 8 1 -0.005687235 0.006201915 0.009228964 9 1 0.005789817 -0.001496276 -0.001440124 10 1 0.005638890 0.001915355 -0.001032304 11 6 0.001853304 -0.008498413 -0.013872814 12 1 0.005362196 -0.000507470 0.001937441 13 1 -0.003848743 0.001242708 0.003161385 14 6 0.001306374 0.009107815 -0.013491216 15 1 0.005549601 0.000255816 0.001765103 16 1 -0.003706915 -0.001316964 0.002784771 17 8 -0.006407312 0.024293283 0.000895068 18 8 -0.006410101 -0.024050081 -0.000716651 19 6 0.020919222 -0.001210732 0.024430133 20 1 -0.004687431 -0.000019330 0.002138356 21 1 0.002100885 0.000291214 -0.005592622 22 1 -0.000455892 0.000131662 0.001422620 23 1 -0.000377213 -0.000176784 0.001809940 ------------------------------------------------------------------- Cartesian Forces: Max 0.025041890 RMS 0.010636949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021700487 RMS 0.004333858 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08888 0.00021 0.00106 0.00136 0.00209 Eigenvalues --- 0.00518 0.01035 0.01076 0.01110 0.01471 Eigenvalues --- 0.01494 0.01730 0.01789 0.02130 0.02224 Eigenvalues --- 0.02323 0.02428 0.02454 0.02604 0.02990 Eigenvalues --- 0.03093 0.03379 0.03708 0.03878 0.03999 Eigenvalues --- 0.04217 0.04372 0.04489 0.04791 0.05069 Eigenvalues --- 0.05319 0.05548 0.06162 0.07409 0.09089 Eigenvalues --- 0.10177 0.10284 0.10785 0.12977 0.14820 Eigenvalues --- 0.19303 0.19797 0.23096 0.23365 0.23704 Eigenvalues --- 0.24300 0.25819 0.26193 0.26290 0.26392 Eigenvalues --- 0.26568 0.26738 0.27462 0.27967 0.29202 Eigenvalues --- 0.31344 0.32282 0.32773 0.34604 0.42132 Eigenvalues --- 0.45180 0.49758 0.57813 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 0.62019 0.57778 -0.14467 0.13804 -0.13644 R1 D60 D58 D67 D63 1 -0.12693 0.12076 -0.11669 -0.11500 0.10564 RFO step: Lambda0=3.135495444D-04 Lambda=-2.02122433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04519193 RMS(Int)= 0.00136512 Iteration 2 RMS(Cart)= 0.00111341 RMS(Int)= 0.00068354 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00068354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64864 -0.02170 0.00000 -0.02941 -0.02949 2.61915 R2 2.63206 0.01525 0.00000 0.02765 0.02750 2.65956 R3 2.05674 -0.00082 0.00000 -0.00326 -0.00326 2.05348 R4 4.33557 -0.00872 0.00000 -0.13777 -0.13760 4.19797 R5 2.05767 -0.00143 0.00000 -0.00001 -0.00001 2.05766 R6 2.86533 -0.00611 0.00000 -0.01568 -0.01580 2.84953 R7 2.65625 -0.02152 0.00000 -0.02974 -0.02979 2.62645 R8 4.15740 -0.00836 0.00000 -0.11178 -0.11162 4.04579 R9 2.05838 -0.00085 0.00000 0.00164 0.00164 2.06002 R10 2.87024 -0.00586 0.00000 -0.01562 -0.01573 2.85450 R11 2.05616 -0.00113 0.00000 -0.00406 -0.00406 2.05209 R12 2.03953 -0.00330 0.00000 -0.01141 -0.01141 2.02812 R13 2.67111 -0.00107 0.00000 -0.02273 -0.02201 2.64910 R14 2.62693 0.01183 0.00000 0.02613 0.02618 2.65311 R15 2.04184 -0.00265 0.00000 -0.00923 -0.00923 2.03261 R16 2.63942 0.01152 0.00000 0.02458 0.02468 2.66411 R17 2.07038 0.00530 0.00000 0.01647 0.01645 2.08683 R18 2.07572 0.00510 0.00000 0.01770 0.01770 2.09341 R19 2.94430 -0.00529 0.00000 -0.02566 -0.02602 2.91828 R20 4.35569 -0.00172 0.00000 -0.05263 -0.05262 4.30306 R21 2.07100 0.00541 0.00000 0.01649 0.01648 2.08748 R22 2.07683 0.00477 0.00000 0.01675 0.01675 2.09358 R23 4.38448 -0.00161 0.00000 -0.05824 -0.05825 4.32623 R24 2.68534 0.01822 0.00000 0.04276 0.04256 2.72790 R25 2.69036 0.01804 0.00000 0.04243 0.04223 2.73259 R26 2.07682 0.00059 0.00000 -0.00174 -0.00178 2.07503 R27 2.07277 0.00274 0.00000 0.00154 0.00154 2.07431 A1 2.06511 -0.00025 0.00000 -0.00117 -0.00165 2.06346 A2 2.09882 0.00004 0.00000 0.01151 0.01165 2.11047 A3 2.09841 0.00054 0.00000 -0.00564 -0.00566 2.09275 A4 1.72765 -0.00501 0.00000 -0.06251 -0.06280 1.66485 A5 2.07509 0.00104 0.00000 0.02129 0.01981 2.09490 A6 2.08572 0.00094 0.00000 0.01697 0.01689 2.10262 A7 1.76301 -0.00114 0.00000 -0.01657 -0.01584 1.74718 A8 1.65493 0.00229 0.00000 0.01895 0.01917 1.67410 A9 2.01545 -0.00003 0.00000 -0.00836 -0.00890 2.00655 A10 1.75862 -0.00516 0.00000 -0.06665 -0.06686 1.69176 A11 2.06931 0.00125 0.00000 0.02292 0.02136 2.09067 A12 2.07038 0.00087 0.00000 0.01882 0.01868 2.08906 A13 1.74934 -0.00139 0.00000 -0.01501 -0.01429 1.73505 A14 1.69379 0.00254 0.00000 0.01816 0.01837 1.71216 A15 2.00746 0.00014 0.00000 -0.00643 -0.00704 2.00042 A16 2.05698 0.00027 0.00000 0.00068 0.00016 2.05714 A17 2.09993 0.00053 0.00000 -0.00474 -0.00480 2.09512 A18 2.10233 -0.00037 0.00000 0.00989 0.01000 2.11233 A19 1.60397 -0.00413 0.00000 -0.07003 -0.07008 1.53389 A20 1.84673 0.00041 0.00000 0.01817 0.01816 1.86489 A21 1.89680 -0.00436 0.00000 -0.04235 -0.04249 1.85431 A22 2.18777 0.00507 0.00000 0.07576 0.07555 2.26332 A23 1.98444 -0.00295 0.00000 -0.02224 -0.02674 1.95771 A24 1.89597 0.00311 0.00000 0.01022 0.00973 1.90570 A25 1.88202 -0.00018 0.00000 0.00482 0.00473 1.88675 A26 1.63336 -0.00392 0.00000 -0.06033 -0.06012 1.57324 A27 1.89095 -0.00457 0.00000 -0.03930 -0.03937 1.85158 A28 2.16663 0.00516 0.00000 0.07683 0.07655 2.24318 A29 1.88528 0.00370 0.00000 0.01303 0.01235 1.89763 A30 1.97222 -0.00286 0.00000 -0.02124 -0.02525 1.94697 A31 1.91070 0.00111 0.00000 0.00110 0.00130 1.91200 A32 1.88139 -0.00089 0.00000 -0.00085 -0.00077 1.88062 A33 1.96235 0.00072 0.00000 0.00610 0.00575 1.96810 A34 1.84778 -0.00010 0.00000 -0.00133 -0.00139 1.84639 A35 1.94842 -0.00087 0.00000 -0.00618 -0.00612 1.94230 A36 1.90848 -0.00002 0.00000 0.00087 0.00094 1.90942 A37 2.12547 0.00164 0.00000 -0.00112 -0.00119 2.12427 A38 1.96084 0.00110 0.00000 0.00759 0.00725 1.96809 A39 1.90894 0.00113 0.00000 0.00023 0.00042 1.90936 A40 1.88736 -0.00122 0.00000 -0.00200 -0.00193 1.88544 A41 1.94921 -0.00117 0.00000 -0.00708 -0.00700 1.94221 A42 1.90775 0.00006 0.00000 0.00140 0.00147 1.90922 A43 1.84515 0.00002 0.00000 -0.00051 -0.00057 1.84458 A44 2.12511 0.00170 0.00000 0.00125 0.00117 2.12628 A45 1.87013 -0.00134 0.00000 0.00075 0.00085 1.87098 A46 1.86866 -0.00108 0.00000 0.00161 0.00162 1.87029 A47 1.87104 -0.00369 0.00000 -0.01082 -0.01147 1.85957 A48 1.92302 -0.00064 0.00000 -0.00890 -0.00867 1.91434 A49 1.91573 0.00041 0.00000 -0.01438 -0.01477 1.90096 A50 1.91850 -0.00089 0.00000 -0.01041 -0.01013 1.90837 A51 1.91341 0.00063 0.00000 -0.01224 -0.01266 1.90075 A52 1.92150 0.00398 0.00000 0.05464 0.05468 1.97618 A53 1.07458 -0.00095 0.00000 0.00472 0.00470 1.07928 A54 1.88023 -0.00101 0.00000 -0.01142 -0.01148 1.86875 A55 1.87630 -0.00104 0.00000 -0.01512 -0.01524 1.86107 D1 -1.11917 -0.00303 0.00000 -0.02911 -0.02825 -1.14742 D2 -3.00325 0.00113 0.00000 0.02278 0.02399 -2.97926 D3 0.63998 -0.00311 0.00000 -0.04007 -0.04001 0.59997 D4 1.80502 -0.00123 0.00000 -0.00565 -0.00527 1.79975 D5 -0.07907 0.00294 0.00000 0.04624 0.04697 -0.03209 D6 -2.71902 -0.00130 0.00000 -0.01661 -0.01703 -2.73605 D7 0.01443 -0.00015 0.00000 -0.00190 -0.00189 0.01254 D8 2.92371 0.00187 0.00000 0.02728 0.02659 2.95030 D9 -2.90981 -0.00189 0.00000 -0.02757 -0.02686 -2.93667 D10 -0.00053 0.00013 0.00000 0.00162 0.00162 0.00110 D11 -1.24944 -0.00144 0.00000 -0.03206 -0.03177 -1.28121 D12 0.97874 0.00251 0.00000 0.02700 0.02688 1.00562 D13 3.01208 0.00422 0.00000 0.02776 0.02657 3.03865 D14 0.87896 -0.00233 0.00000 -0.03500 -0.03384 0.84512 D15 3.10714 0.00162 0.00000 0.02406 0.02481 3.13195 D16 -1.14270 0.00333 0.00000 0.02482 0.02450 -1.11821 D17 2.92346 -0.00198 0.00000 -0.04193 -0.04132 2.88215 D18 -1.13154 0.00197 0.00000 0.01713 0.01733 -1.11421 D19 0.90180 0.00368 0.00000 0.01789 0.01703 0.91882 D20 -0.59378 0.00269 0.00000 0.03497 0.03507 -0.55871 D21 -2.76865 0.00258 0.00000 0.03857 0.03866 -2.72998 D22 1.51316 0.00263 0.00000 0.04012 0.04016 1.55332 D23 1.20687 -0.00159 0.00000 -0.02304 -0.02340 1.18347 D24 -0.96799 -0.00169 0.00000 -0.01944 -0.01981 -0.98780 D25 -2.96937 -0.00165 0.00000 -0.01789 -0.01832 -2.98769 D26 3.03298 -0.00169 0.00000 -0.03374 -0.03340 2.99958 D27 0.85811 -0.00180 0.00000 -0.03015 -0.02981 0.82831 D28 -1.14326 -0.00175 0.00000 -0.02859 -0.02831 -1.17158 D29 1.14271 0.00351 0.00000 0.02985 0.02901 1.17172 D30 -1.76624 0.00136 0.00000 0.00265 0.00230 -1.76394 D31 3.02795 -0.00096 0.00000 -0.02179 -0.02305 3.00489 D32 0.11900 -0.00311 0.00000 -0.04899 -0.04976 0.06923 D33 -0.67664 0.00335 0.00000 0.04273 0.04271 -0.63393 D34 2.69760 0.00120 0.00000 0.01554 0.01600 2.71359 D35 -0.99397 -0.00223 0.00000 -0.02580 -0.02567 -1.01964 D36 1.23393 0.00160 0.00000 0.03289 0.03285 1.26678 D37 -3.03039 -0.00409 0.00000 -0.02301 -0.02213 -3.05252 D38 -3.12199 -0.00140 0.00000 -0.02322 -0.02399 3.13721 D39 -0.89410 0.00243 0.00000 0.03547 0.03454 -0.85956 D40 1.12477 -0.00325 0.00000 -0.02043 -0.02044 1.10433 D41 1.11765 -0.00190 0.00000 -0.01788 -0.01807 1.09958 D42 -2.93764 0.00193 0.00000 0.04081 0.04046 -2.89718 D43 -0.91877 -0.00375 0.00000 -0.01509 -0.01452 -0.93329 D44 2.82927 -0.00260 0.00000 -0.04065 -0.04077 2.78850 D45 -1.45173 -0.00263 0.00000 -0.04210 -0.04216 -1.49389 D46 0.65305 -0.00280 0.00000 -0.03782 -0.03793 0.61512 D47 0.97281 0.00168 0.00000 0.02126 0.02158 0.99439 D48 2.97499 0.00165 0.00000 0.01981 0.02020 2.99519 D49 -1.20342 0.00148 0.00000 0.02409 0.02443 -1.17899 D50 -0.85602 0.00191 0.00000 0.03050 0.03015 -0.82587 D51 1.14616 0.00188 0.00000 0.02905 0.02877 1.17493 D52 -3.03225 0.00170 0.00000 0.03334 0.03300 -2.99925 D53 0.00519 0.00008 0.00000 0.00122 0.00121 0.00640 D54 -1.86763 0.00261 0.00000 0.03524 0.03654 -1.83110 D55 2.04530 -0.00344 0.00000 -0.03559 -0.03615 2.00916 D56 1.82157 -0.00264 0.00000 -0.04057 -0.04182 1.77975 D57 -0.05125 -0.00011 0.00000 -0.00654 -0.00650 -0.05775 D58 -2.42150 -0.00616 0.00000 -0.07738 -0.07918 -2.50068 D59 -2.02870 0.00342 0.00000 0.03604 0.03650 -1.99220 D60 2.38165 0.00595 0.00000 0.07006 0.07183 2.45349 D61 0.01141 -0.00010 0.00000 -0.00077 -0.00085 0.01055 D62 -1.86317 -0.00098 0.00000 -0.03505 -0.03450 -1.89767 D63 2.66148 0.00735 0.00000 0.07823 0.07595 2.73743 D64 0.13829 -0.00115 0.00000 -0.03053 -0.03053 0.10776 D65 1.87751 0.00070 0.00000 0.02377 0.02326 1.90077 D66 -0.15681 0.00136 0.00000 0.03195 0.03204 -0.12477 D67 -2.62096 -0.00743 0.00000 -0.07582 -0.07375 -2.69470 D68 -1.68887 -0.00124 0.00000 0.00330 0.00345 -1.68542 D69 2.57065 -0.00068 0.00000 0.00446 0.00445 2.57510 D70 0.49544 -0.00012 0.00000 0.00757 0.00746 0.50289 D71 -0.03370 -0.00005 0.00000 0.00151 0.00151 -0.03219 D72 2.11878 0.00138 0.00000 0.00215 0.00217 2.12094 D73 -2.12885 0.00074 0.00000 -0.00179 -0.00175 -2.13061 D74 -2.18902 -0.00138 0.00000 0.00018 0.00015 -2.18887 D75 -0.03655 0.00005 0.00000 0.00081 0.00080 -0.03574 D76 1.99901 -0.00059 0.00000 -0.00313 -0.00312 1.99589 D77 2.05541 -0.00072 0.00000 0.00494 0.00489 2.06029 D78 -2.07530 0.00070 0.00000 0.00557 0.00554 -2.06976 D79 -0.03975 0.00007 0.00000 0.00163 0.00162 -0.03813 D80 -0.51962 0.00014 0.00000 -0.01104 -0.01094 -0.53056 D81 1.23826 -0.00078 0.00000 -0.02191 -0.02191 1.21635 D82 1.74781 0.00161 0.00000 -0.00467 -0.00484 1.74297 D83 -0.43382 0.00020 0.00000 -0.00961 -0.00952 -0.44334 D84 -2.50700 0.00074 0.00000 -0.00716 -0.00719 -2.51418 D85 0.49238 -0.00008 0.00000 0.01244 0.01237 0.50475 D86 -1.27198 0.00078 0.00000 0.01724 0.01720 -1.25478 D87 0.24105 -0.00301 0.00000 -0.05399 -0.05333 0.18772 D88 -1.84623 0.00063 0.00000 -0.02994 -0.02979 -1.87602 D89 2.31813 -0.00418 0.00000 -0.08291 -0.08263 2.23550 D90 -0.23386 0.00286 0.00000 0.05316 0.05251 -0.18135 D91 1.85631 -0.00061 0.00000 0.03014 0.03000 1.88631 D92 -2.31244 0.00416 0.00000 0.08341 0.08317 -2.22927 D93 0.45706 -0.00196 0.00000 -0.00794 -0.00802 0.44904 D94 1.59079 -0.00339 0.00000 -0.00827 -0.00830 1.58249 D95 -1.60118 0.00349 0.00000 0.01703 0.01701 -1.58417 D96 -0.46745 0.00206 0.00000 0.01670 0.01673 -0.45072 D97 2.57244 0.00073 0.00000 0.00391 0.00389 2.57633 D98 -2.57701 -0.00070 0.00000 0.00358 0.00360 -2.57341 Item Value Threshold Converged? Maximum Force 0.021700 0.000450 NO RMS Force 0.004334 0.000300 NO Maximum Displacement 0.208394 0.001800 NO RMS Displacement 0.045247 0.001200 NO Predicted change in Energy=-1.161255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043935 -0.653864 -0.786052 2 6 0 -1.174770 -1.356258 0.033809 3 6 0 -1.091078 1.353989 0.109228 4 6 0 -2.008810 0.752440 -0.743777 5 6 0 0.675236 -0.669356 -0.986272 6 1 0 0.421989 -1.322653 -1.799230 7 6 0 0.674163 0.731355 -0.929941 8 1 0 0.461769 1.433322 -1.716752 9 1 0 -0.946699 2.433950 0.074660 10 1 0 -1.067743 -2.433696 -0.081536 11 6 0 -0.785482 0.720827 1.446180 12 1 0 0.184104 1.095176 1.819341 13 1 0 -1.544820 1.076837 2.169959 14 6 0 -0.808719 -0.822462 1.395738 15 1 0 0.161415 -1.248457 1.708169 16 1 0 -1.551555 -1.203144 2.124203 17 8 0 1.762324 1.153362 -0.139177 18 8 0 1.748442 -1.160928 -0.226198 19 6 0 2.351541 -0.029305 0.442151 20 1 0 2.115482 -0.071646 1.513701 21 1 0 3.429709 -0.027782 0.236125 22 1 0 -2.603981 -1.158539 -1.568658 23 1 0 -2.541489 1.332285 -1.491614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385993 0.000000 3 C 2.396025 2.712587 0.000000 4 C 1.407378 2.397263 1.389860 0.000000 5 C 2.726576 2.221468 2.900674 3.047033 0.000000 6 H 2.748561 2.431213 3.618839 3.365825 1.073235 7 C 3.054110 2.950507 2.140939 2.689506 1.401844 8 H 3.391327 3.677564 2.398297 2.741175 2.236163 9 H 3.388119 3.797284 1.090118 2.150673 3.658792 10 H 2.148743 1.088868 3.792558 3.387571 2.639965 11 C 2.907979 2.541775 1.510538 2.508674 3.159609 12 H 3.848554 3.323280 2.148851 3.390563 3.350559 13 H 3.461567 3.258838 2.128217 2.968229 4.235520 14 C 2.512845 1.507906 2.543969 2.915144 2.810611 15 H 3.382048 2.144875 3.301224 3.837383 2.803459 16 H 3.002288 2.129591 3.288023 3.501243 3.862458 17 O 4.262876 3.867122 2.871212 3.840277 2.285089 18 O 3.866868 2.941245 3.807911 4.248035 1.403968 19 C 4.606383 3.789778 3.725046 4.585871 2.293482 20 H 4.788381 3.829630 3.779816 4.773376 2.946427 21 H 5.603356 4.796562 4.728944 5.580900 3.081071 22 H 1.086655 2.156302 3.378901 2.164832 3.366264 23 H 2.165679 3.379807 2.160291 1.085921 3.822206 6 7 8 9 10 6 H 0.000000 7 C 2.244595 0.000000 8 H 2.757496 1.075611 0.000000 9 H 4.415523 2.556413 2.488814 0.000000 10 H 2.530650 3.711008 4.468464 4.871656 0.000000 11 C 4.020757 2.788660 3.473820 2.200420 3.516334 12 H 4.358503 2.816217 3.563060 2.472841 4.199213 13 H 5.037892 3.827874 4.388622 2.567057 4.197699 14 C 3.460152 3.165765 4.048493 3.516889 2.201251 15 H 3.517848 3.337993 4.360302 4.178085 2.473593 16 H 4.393459 4.245457 5.075171 4.218404 2.571695 17 O 3.268474 1.409784 2.063628 3.004070 4.569418 18 O 2.063992 2.286934 3.256902 4.503049 3.093826 19 C 3.227958 2.296702 3.220462 4.132924 4.212701 20 H 3.925360 2.948492 3.928807 4.210203 4.272819 21 H 3.855612 3.086914 3.841513 5.023858 5.110421 22 H 3.039176 3.837432 4.017275 4.284047 2.489495 23 H 3.990680 3.319188 3.013379 2.492035 4.282857 11 12 13 14 15 11 C 0.000000 12 H 1.104302 0.000000 13 H 1.107787 1.764212 0.000000 14 C 1.544289 2.200562 2.179129 0.000000 15 H 2.200758 2.346378 2.920870 1.104647 0.000000 16 H 2.179048 2.896157 2.280450 1.107874 1.763350 17 O 3.031791 2.515941 4.034249 3.587493 3.427000 18 O 3.571921 3.423651 4.647013 3.047016 2.503615 19 C 3.378118 2.803372 4.403464 3.394948 2.808164 20 H 3.008017 2.277084 3.891979 3.021356 2.289341 21 H 4.448874 3.781740 5.450306 4.465478 3.786649 22 H 3.991016 4.932665 4.482855 3.481889 4.288717 23 H 3.476791 4.295055 3.803382 3.997778 4.919810 16 17 18 19 20 16 H 0.000000 17 O 4.653794 0.000000 18 O 4.051684 2.315966 0.000000 19 C 4.409235 1.443544 1.446026 0.000000 20 H 3.885892 2.087432 2.085306 1.098060 0.000000 21 H 5.455209 2.077529 2.079525 1.097677 1.833390 22 H 3.840158 5.143240 4.554754 5.465869 5.740697 23 H 4.525759 4.514853 5.120634 5.434622 5.717545 21 22 23 21 H 0.000000 22 H 6.398537 0.000000 23 H 6.363181 2.492798 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 -2.047023 -0.651329 -0.758023 2 6 0 -1.167023 -1.355607 0.048555 3 6 0 -1.080333 1.354460 0.126996 4 6 0 -2.010299 0.754884 -0.714065 5 6 0 0.669080 -0.668411 -0.996148 6 1 0 0.404056 -1.320264 -1.806508 7 6 0 0.669803 0.732211 -0.937639 8 1 0 0.446970 1.435551 -1.720325 9 1 0 -0.935671 2.434373 0.092092 10 1 0 -1.062392 -2.432939 -0.069938 11 6 0 -0.756590 0.719002 1.458577 12 1 0 0.218372 1.092090 1.818767 13 1 0 -1.505510 1.074415 2.193420 14 6 0 -0.781641 -0.824190 1.406074 15 1 0 0.192445 -1.251351 1.704293 16 1 0 -1.514527 -1.205487 2.144232 17 8 0 1.769184 1.152223 -0.161467 18 8 0 1.752420 -1.161917 -0.251869 19 6 0 2.365593 -0.031759 0.409760 20 1 0 2.144461 -0.075606 1.484430 21 1 0 3.440785 -0.030670 0.188729 22 1 0 -2.618287 -1.154391 -1.533527 23 1 0 -2.552930 1.336265 -1.453505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8973241 1.0649078 0.9970959 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 381.6237920432 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000670 -0.005844 0.000505 Ang= -0.68 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) = -0.355844305386E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.004357832 -0.004288023 -0.001004797 2 6 -0.006433082 -0.000597920 0.002354243 3 6 -0.007188708 0.001113384 0.002956996 4 6 0.005079190 0.003819192 -0.001140365 5 6 0.000995822 0.005949564 -0.007104915 6 1 -0.002526328 -0.002947542 0.003610218 7 6 0.001321407 -0.005611432 -0.007313940 8 1 -0.002207617 0.002841690 0.003468942 9 1 0.002833201 -0.000333989 -0.000778584 10 1 0.002786587 0.000376116 -0.000632000 11 6 0.001410319 -0.001889274 -0.003516439 12 1 0.001812934 -0.000784894 0.000881230 13 1 -0.000810933 0.000335769 0.000777523 14 6 0.001205862 0.001999805 -0.003328774 15 1 0.002012529 0.000644107 0.000956168 16 1 -0.000845387 -0.000383296 0.000610032 17 8 -0.003260944 0.006158920 0.002368345 18 8 -0.003334614 -0.006212823 0.001950588 19 6 0.006395872 -0.000453548 0.006238409 20 1 -0.002389346 0.000161522 0.000412284 21 1 -0.000038174 0.000068742 -0.002905938 22 1 -0.000554271 0.000167357 0.000501028 23 1 -0.000622150 -0.000133426 0.000639745 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313940 RMS 0.003147030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409607 RMS 0.001096048 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08760 0.00022 0.00106 0.00136 0.00210 Eigenvalues --- 0.00510 0.01034 0.01067 0.01083 0.01456 Eigenvalues --- 0.01493 0.01716 0.01789 0.02130 0.02221 Eigenvalues --- 0.02324 0.02421 0.02452 0.02604 0.02989 Eigenvalues --- 0.03098 0.03376 0.03713 0.03873 0.04082 Eigenvalues --- 0.04334 0.04383 0.04680 0.04789 0.05066 Eigenvalues --- 0.05318 0.05555 0.06160 0.07401 0.09084 Eigenvalues --- 0.10178 0.10287 0.10775 0.12967 0.14811 Eigenvalues --- 0.19298 0.19778 0.23092 0.23357 0.23699 Eigenvalues --- 0.24298 0.25816 0.26192 0.26289 0.26389 Eigenvalues --- 0.26567 0.26738 0.27461 0.27969 0.29198 Eigenvalues --- 0.31331 0.32277 0.32811 0.34633 0.42221 Eigenvalues --- 0.45168 0.49718 0.57978 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.61418 -0.56918 0.14942 -0.14123 0.13689 D60 R1 D58 D67 D63 1 -0.13089 0.12740 0.12718 0.11657 -0.10773 RFO step: Lambda0=8.608802137D-05 Lambda=-3.56969408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02828024 RMS(Int)= 0.00066475 Iteration 2 RMS(Cart)= 0.00057057 RMS(Int)= 0.00035337 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00035337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61915 -0.00255 0.00000 0.00515 0.00501 2.62416 R2 2.65956 0.00352 0.00000 0.00029 0.00013 2.65969 R3 2.05348 -0.00015 0.00000 -0.00194 -0.00194 2.05154 R4 4.19797 -0.00159 0.00000 -0.11303 -0.11278 4.08518 R5 2.05766 -0.00003 0.00000 0.00003 0.00003 2.05769 R6 2.84953 -0.00085 0.00000 -0.00277 -0.00285 2.84668 R7 2.62645 -0.00255 0.00000 0.00223 0.00222 2.62867 R8 4.04579 -0.00109 0.00000 -0.02235 -0.02214 4.02365 R9 2.06002 0.00007 0.00000 -0.00076 -0.00076 2.05926 R10 2.85450 -0.00083 0.00000 -0.00455 -0.00452 2.84999 R11 2.05209 -0.00021 0.00000 -0.00160 -0.00160 2.05049 R12 2.02812 -0.00034 0.00000 -0.00186 -0.00186 2.02626 R13 2.64910 0.00050 0.00000 -0.00485 -0.00414 2.64496 R14 2.65311 0.00279 0.00000 0.01072 0.01093 2.66405 R15 2.03261 -0.00025 0.00000 -0.00322 -0.00322 2.02939 R16 2.66411 0.00266 0.00000 0.00654 0.00693 2.67104 R17 2.08683 0.00130 0.00000 0.00657 0.00630 2.09313 R18 2.09341 0.00117 0.00000 0.00511 0.00511 2.09852 R19 2.91828 -0.00096 0.00000 -0.00624 -0.00636 2.91192 R20 4.30306 -0.00112 0.00000 -0.07448 -0.07462 4.22845 R21 2.08748 0.00135 0.00000 0.00688 0.00674 2.09422 R22 2.09358 0.00110 0.00000 0.00459 0.00459 2.09817 R23 4.32623 -0.00119 0.00000 -0.09995 -0.10004 4.22619 R24 2.72790 0.00441 0.00000 0.01474 0.01438 2.74229 R25 2.73259 0.00436 0.00000 0.01323 0.01286 2.74546 R26 2.07503 0.00006 0.00000 -0.00198 -0.00212 2.07292 R27 2.07431 0.00051 0.00000 0.00086 0.00086 2.07517 A1 2.06346 -0.00021 0.00000 -0.00197 -0.00196 2.06150 A2 2.11047 0.00034 0.00000 0.00362 0.00354 2.11401 A3 2.09275 -0.00002 0.00000 0.00158 0.00149 2.09423 A4 1.66485 -0.00138 0.00000 -0.00722 -0.00735 1.65750 A5 2.09490 0.00051 0.00000 0.01253 0.01217 2.10708 A6 2.10262 0.00034 0.00000 0.00002 -0.00005 2.10257 A7 1.74718 -0.00060 0.00000 -0.03278 -0.03270 1.71447 A8 1.67410 0.00040 0.00000 0.01296 0.01319 1.68729 A9 2.00655 -0.00017 0.00000 -0.00127 -0.00127 2.00528 A10 1.69176 -0.00148 0.00000 -0.02221 -0.02220 1.66955 A11 2.09067 0.00057 0.00000 0.01552 0.01489 2.10556 A12 2.08906 0.00035 0.00000 0.00456 0.00430 2.09336 A13 1.73505 -0.00060 0.00000 -0.01976 -0.01961 1.71544 A14 1.71216 0.00039 0.00000 -0.00395 -0.00385 1.70831 A15 2.00042 -0.00009 0.00000 0.00196 0.00163 2.00205 A16 2.05714 -0.00008 0.00000 0.00023 0.00032 2.05746 A17 2.09512 -0.00002 0.00000 0.00107 0.00088 2.09600 A18 2.11233 0.00024 0.00000 0.00307 0.00291 2.11524 A19 1.53389 -0.00178 0.00000 -0.02407 -0.02471 1.50918 A20 1.86489 0.00024 0.00000 0.01422 0.01414 1.87902 A21 1.85431 -0.00156 0.00000 -0.05632 -0.05628 1.79803 A22 2.26332 0.00217 0.00000 0.04681 0.04680 2.31013 A23 1.95771 -0.00111 0.00000 -0.01471 -0.01656 1.94114 A24 1.90570 0.00065 0.00000 0.00305 0.00266 1.90836 A25 1.88675 -0.00004 0.00000 -0.00241 -0.00242 1.88433 A26 1.57324 -0.00164 0.00000 -0.02675 -0.02676 1.54649 A27 1.85158 -0.00156 0.00000 -0.04973 -0.04960 1.80198 A28 2.24318 0.00221 0.00000 0.05337 0.05318 2.29636 A29 1.89763 0.00083 0.00000 0.00606 0.00507 1.90271 A30 1.94697 -0.00108 0.00000 -0.01141 -0.01361 1.93337 A31 1.91200 0.00040 0.00000 0.00866 0.00873 1.92073 A32 1.88062 -0.00032 0.00000 -0.00026 -0.00027 1.88035 A33 1.96810 0.00036 0.00000 0.00210 0.00215 1.97025 A34 1.84639 -0.00006 0.00000 -0.00162 -0.00165 1.84474 A35 1.94230 -0.00044 0.00000 -0.01094 -0.01104 1.93127 A36 1.90942 0.00004 0.00000 0.00213 0.00212 1.91154 A37 2.12427 0.00052 0.00000 0.00653 0.00645 2.13072 A38 1.96809 0.00043 0.00000 0.00142 0.00139 1.96948 A39 1.90936 0.00040 0.00000 0.00799 0.00805 1.91740 A40 1.88544 -0.00039 0.00000 -0.00077 -0.00079 1.88464 A41 1.94221 -0.00050 0.00000 -0.01034 -0.01035 1.93186 A42 1.90922 0.00007 0.00000 0.00285 0.00285 1.91207 A43 1.84458 -0.00004 0.00000 -0.00105 -0.00106 1.84352 A44 2.12628 0.00055 0.00000 0.01163 0.01156 2.13784 A45 1.87098 -0.00029 0.00000 0.00397 0.00341 1.87439 A46 1.87029 -0.00024 0.00000 0.00402 0.00321 1.87350 A47 1.85957 -0.00063 0.00000 0.00077 -0.00041 1.85916 A48 1.91434 -0.00041 0.00000 -0.01213 -0.01162 1.90272 A49 1.90096 -0.00024 0.00000 -0.01251 -0.01246 1.88850 A50 1.90837 -0.00044 0.00000 -0.00751 -0.00688 1.90149 A51 1.90075 -0.00019 0.00000 -0.01305 -0.01318 1.88757 A52 1.97618 0.00177 0.00000 0.04204 0.04187 2.01805 A53 1.07928 -0.00017 0.00000 0.01261 0.01273 1.09201 A54 1.86875 -0.00013 0.00000 -0.02348 -0.02363 1.84512 A55 1.86107 -0.00021 0.00000 -0.03081 -0.03110 1.82997 D1 -1.14742 -0.00080 0.00000 -0.01064 -0.01070 -1.15812 D2 -2.97926 0.00064 0.00000 0.02946 0.02970 -2.94956 D3 0.59997 -0.00111 0.00000 0.00019 0.00030 0.60027 D4 1.79975 -0.00018 0.00000 0.00836 0.00823 1.80798 D5 -0.03209 0.00126 0.00000 0.04846 0.04863 0.01654 D6 -2.73605 -0.00049 0.00000 0.01919 0.01923 -2.71681 D7 0.01254 -0.00007 0.00000 -0.00429 -0.00430 0.00824 D8 2.95030 0.00070 0.00000 0.01977 0.01967 2.96997 D9 -2.93667 -0.00072 0.00000 -0.02333 -0.02325 -2.95992 D10 0.00110 0.00005 0.00000 0.00073 0.00072 0.00181 D11 -1.28121 -0.00091 0.00000 -0.03668 -0.03638 -1.31759 D12 1.00562 0.00080 0.00000 0.00741 0.00745 1.01307 D13 3.03865 0.00091 0.00000 -0.00955 -0.00990 3.02875 D14 0.84512 -0.00088 0.00000 -0.03286 -0.03238 0.81274 D15 3.13195 0.00083 0.00000 0.01124 0.01144 -3.13979 D16 -1.11821 0.00093 0.00000 -0.00572 -0.00590 -1.12411 D17 2.88215 -0.00108 0.00000 -0.03766 -0.03726 2.84488 D18 -1.11421 0.00063 0.00000 0.00644 0.00656 -1.10764 D19 0.91882 0.00074 0.00000 -0.01052 -0.01078 0.90804 D20 -0.55871 0.00089 0.00000 -0.00506 -0.00512 -0.56383 D21 -2.72998 0.00093 0.00000 0.00137 0.00131 -2.72867 D22 1.55332 0.00098 0.00000 -0.00112 -0.00120 1.55212 D23 1.18347 -0.00042 0.00000 -0.00559 -0.00567 1.17780 D24 -0.98780 -0.00038 0.00000 0.00083 0.00075 -0.98705 D25 -2.98769 -0.00033 0.00000 -0.00165 -0.00176 -2.98944 D26 2.99958 -0.00093 0.00000 -0.03622 -0.03610 2.96347 D27 0.82831 -0.00089 0.00000 -0.02979 -0.02968 0.79863 D28 -1.17158 -0.00084 0.00000 -0.03228 -0.03219 -1.20376 D29 1.17172 0.00086 0.00000 -0.00560 -0.00559 1.16613 D30 -1.76394 0.00012 0.00000 -0.02966 -0.02958 -1.79352 D31 3.00489 -0.00062 0.00000 -0.03858 -0.03893 2.96596 D32 0.06923 -0.00137 0.00000 -0.06264 -0.06292 0.00632 D33 -0.63393 0.00122 0.00000 0.01155 0.01151 -0.62242 D34 2.71359 0.00047 0.00000 -0.01252 -0.01247 2.70112 D35 -1.01964 -0.00071 0.00000 -0.00318 -0.00327 -1.02291 D36 1.26678 0.00098 0.00000 0.04268 0.04244 1.30922 D37 -3.05252 -0.00085 0.00000 0.01627 0.01628 -3.03624 D38 3.13721 -0.00075 0.00000 -0.00850 -0.00865 3.12855 D39 -0.85956 0.00094 0.00000 0.03737 0.03705 -0.82251 D40 1.10433 -0.00090 0.00000 0.01095 0.01090 1.11522 D41 1.09958 -0.00061 0.00000 -0.00473 -0.00480 1.09479 D42 -2.89718 0.00108 0.00000 0.04114 0.04091 -2.85627 D43 -0.93329 -0.00075 0.00000 0.01472 0.01475 -0.91854 D44 2.78850 -0.00099 0.00000 -0.02039 -0.02038 2.76812 D45 -1.49389 -0.00104 0.00000 -0.01799 -0.01796 -1.51184 D46 0.61512 -0.00098 0.00000 -0.01419 -0.01414 0.60098 D47 0.99439 0.00042 0.00000 0.00708 0.00711 1.00149 D48 2.99519 0.00038 0.00000 0.00948 0.00953 3.00472 D49 -1.17899 0.00044 0.00000 0.01328 0.01335 -1.16564 D50 -0.82587 0.00093 0.00000 0.03093 0.03079 -0.79507 D51 1.17493 0.00089 0.00000 0.03333 0.03322 1.20815 D52 -2.99925 0.00094 0.00000 0.03713 0.03704 -2.96221 D53 0.00640 0.00001 0.00000 -0.00103 -0.00116 0.00525 D54 -1.83110 0.00111 0.00000 0.00876 0.00933 -1.82176 D55 2.00916 -0.00142 0.00000 -0.05762 -0.05785 1.95131 D56 1.77975 -0.00119 0.00000 0.00101 0.00057 1.78031 D57 -0.05775 -0.00010 0.00000 0.01081 0.01106 -0.04669 D58 -2.50068 -0.00263 0.00000 -0.05558 -0.05612 -2.55681 D59 -1.99220 0.00139 0.00000 0.05581 0.05590 -1.93630 D60 2.45349 0.00249 0.00000 0.06561 0.06639 2.51987 D61 0.01055 -0.00004 0.00000 -0.00077 -0.00079 0.00976 D62 -1.89767 -0.00060 0.00000 -0.03818 -0.03843 -1.93610 D63 2.73743 0.00243 0.00000 0.01801 0.01688 2.75431 D64 0.10776 -0.00082 0.00000 -0.04939 -0.04934 0.05842 D65 1.90077 0.00044 0.00000 0.02517 0.02534 1.92611 D66 -0.12477 0.00090 0.00000 0.05079 0.05074 -0.07403 D67 -2.69470 -0.00244 0.00000 -0.03028 -0.02895 -2.72365 D68 -1.68542 -0.00036 0.00000 -0.02214 -0.02214 -1.70757 D69 2.57510 -0.00015 0.00000 -0.02519 -0.02521 2.54989 D70 0.50289 0.00008 0.00000 -0.02091 -0.02092 0.48197 D71 -0.03219 0.00002 0.00000 0.01099 0.01093 -0.02126 D72 2.12094 0.00049 0.00000 0.01469 0.01466 2.13561 D73 -2.13061 0.00019 0.00000 0.00908 0.00905 -2.12156 D74 -2.18887 -0.00043 0.00000 0.00636 0.00627 -2.18260 D75 -0.03574 0.00003 0.00000 0.01007 0.01001 -0.02573 D76 1.99589 -0.00026 0.00000 0.00445 0.00439 2.00028 D77 2.06029 -0.00012 0.00000 0.01348 0.01345 2.07374 D78 -2.06976 0.00034 0.00000 0.01719 0.01718 -2.05257 D79 -0.03813 0.00005 0.00000 0.01157 0.01157 -0.02656 D80 -0.53056 -0.00016 0.00000 0.01177 0.01190 -0.51866 D81 1.21635 -0.00037 0.00000 -0.00959 -0.00971 1.20664 D82 1.74297 0.00039 0.00000 0.00105 0.00097 1.74393 D83 -0.44334 -0.00009 0.00000 0.00074 0.00071 -0.44263 D84 -2.51418 0.00011 0.00000 0.00347 0.00339 -2.51079 D85 0.50475 0.00018 0.00000 -0.00313 -0.00318 0.50157 D86 -1.25478 0.00026 0.00000 0.00634 0.00646 -1.24832 D87 0.18772 -0.00152 0.00000 -0.08052 -0.08010 0.10763 D88 -1.87602 -0.00043 0.00000 -0.06563 -0.06568 -1.94170 D89 2.23550 -0.00220 0.00000 -0.10183 -0.10195 2.13355 D90 -0.18135 0.00148 0.00000 0.07999 0.07958 -0.10177 D91 1.88631 0.00041 0.00000 0.06209 0.06206 1.94837 D92 -2.22927 0.00220 0.00000 0.10094 0.10095 -2.12832 D93 0.44904 -0.00043 0.00000 0.00079 0.00024 0.44928 D94 1.58249 -0.00067 0.00000 0.00368 0.00357 1.58606 D95 -1.58417 0.00082 0.00000 0.01110 0.01110 -1.57307 D96 -0.45072 0.00057 0.00000 0.01399 0.01444 -0.43628 D97 2.57633 0.00018 0.00000 0.00479 0.00446 2.58079 D98 -2.57341 -0.00006 0.00000 0.00767 0.00780 -2.56561 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.136874 0.001800 NO RMS Displacement 0.028401 0.001200 NO Predicted change in Energy=-2.004023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018137 -0.652375 -0.801933 2 6 0 -1.142390 -1.349490 0.019916 3 6 0 -1.086702 1.360962 0.106933 4 6 0 -1.994632 0.754084 -0.754655 5 6 0 0.643673 -0.671239 -0.991654 6 1 0 0.387468 -1.364979 -1.768059 7 6 0 0.654257 0.727512 -0.942540 8 1 0 0.441237 1.468432 -1.690163 9 1 0 -0.913585 2.435979 0.063923 10 1 0 -0.995312 -2.421060 -0.105687 11 6 0 -0.769665 0.724065 1.436729 12 1 0 0.205702 1.092007 1.811080 13 1 0 -1.525398 1.077270 2.169737 14 6 0 -0.785191 -0.815828 1.382581 15 1 0 0.191558 -1.228754 1.704439 16 1 0 -1.528751 -1.205736 2.109120 17 8 0 1.710102 1.150936 -0.103644 18 8 0 1.679638 -1.174812 -0.178884 19 6 0 2.315557 -0.038657 0.465696 20 1 0 2.097977 -0.071113 1.540351 21 1 0 3.380114 -0.044244 0.196285 22 1 0 -2.585785 -1.159921 -1.575734 23 1 0 -2.544642 1.332415 -1.489779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388646 0.000000 3 C 2.397318 2.712420 0.000000 4 C 1.407450 2.398187 1.391032 0.000000 5 C 2.668629 2.161786 2.886336 3.008050 0.000000 6 H 2.688519 2.353202 3.622089 3.345417 1.072250 7 C 3.010904 2.910017 2.129223 2.655676 1.399653 8 H 3.366792 3.656901 2.361292 2.705351 2.259886 9 H 3.392296 3.792632 1.089715 2.160440 3.632368 10 H 2.158512 1.088885 3.789096 3.391362 2.555989 11 C 2.909447 2.538880 1.508147 2.510699 3.137108 12 H 3.849177 3.314592 2.155634 3.396859 3.340086 13 H 3.473513 3.264596 2.127933 2.979379 4.213852 14 C 2.513757 1.506399 2.540984 2.914643 2.774806 15 H 3.390703 2.152118 3.300395 3.841642 2.790009 16 H 3.003321 2.129486 3.285133 3.501306 3.823600 17 O 4.199917 3.795274 2.812573 3.782375 2.290449 18 O 3.786115 2.834409 3.763572 4.189560 1.409753 19 C 4.556801 3.724835 3.696350 4.549222 2.306345 20 H 4.771431 3.800782 3.774613 4.764184 2.980974 21 H 5.523348 4.710394 4.683485 5.516294 3.048349 22 H 1.085631 2.159959 3.381341 2.164959 3.318035 23 H 2.165579 3.382027 2.162381 1.085074 3.798435 6 7 8 9 10 6 H 0.000000 7 C 2.265210 0.000000 8 H 2.834992 1.073908 0.000000 9 H 4.415448 2.527836 2.418369 0.000000 10 H 2.406422 3.651699 4.438736 4.860686 0.000000 11 C 3.996715 2.772812 3.434795 2.199081 3.510239 12 H 4.345118 2.813624 3.529288 2.472169 4.178285 13 H 5.012971 3.815690 4.349654 2.579701 4.206763 14 C 3.406351 3.140079 4.020413 3.511351 2.199059 15 H 3.480687 3.323788 4.342865 4.164481 2.471196 16 H 4.327790 4.220853 5.046442 4.221770 2.582042 17 O 3.293853 1.413451 2.056178 2.926286 4.480895 18 O 2.057023 2.292033 3.286995 4.452142 2.951922 19 C 3.235169 2.308693 3.229879 4.088105 4.118758 20 H 3.942779 2.981087 3.943502 4.187464 4.219020 21 H 3.815615 3.053330 3.805768 4.960330 4.988465 22 H 2.986515 3.802789 4.010510 4.291296 2.506215 23 H 3.993826 3.301262 2.995684 2.508424 4.290070 11 12 13 14 15 11 C 0.000000 12 H 1.107637 0.000000 13 H 1.110489 1.767925 0.000000 14 C 1.540923 2.192102 2.179757 0.000000 15 H 2.192971 2.323253 2.912419 1.108214 0.000000 16 H 2.180012 2.894266 2.283813 1.110302 1.767416 17 O 2.950290 2.435746 3.955015 3.507636 3.352322 18 O 3.495000 3.357218 4.567291 2.939799 2.400874 19 C 3.323137 2.745896 4.347641 3.325553 2.731700 20 H 2.977653 2.237598 3.852759 2.981970 2.236401 21 H 4.398825 3.738384 5.405215 4.399136 3.720817 22 H 3.990317 4.932958 4.489766 3.480253 4.298593 23 H 3.476361 4.303238 3.807364 3.995130 4.924369 16 17 18 19 20 16 H 0.000000 17 O 4.576068 0.000000 18 O 3.940771 2.327164 0.000000 19 C 4.340693 1.451156 1.452833 0.000000 20 H 3.842398 2.084842 2.085409 1.096940 0.000000 21 H 5.394901 2.075416 2.076187 1.098132 1.857716 22 H 3.833740 5.095268 4.488345 5.426584 5.730018 23 H 4.519548 4.478521 5.084208 5.415279 5.718871 21 22 23 21 H 0.000000 22 H 6.322715 0.000000 23 H 6.311951 2.494157 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 -2.025502 -0.675806 -0.720273 2 6 0 -1.114287 -1.356289 0.076576 3 6 0 -1.075269 1.355374 0.127369 4 6 0 -2.010563 0.731272 -0.691589 5 6 0 0.627325 -0.678826 -1.010231 6 1 0 0.347126 -1.384214 -1.767619 7 6 0 0.629479 0.720480 -0.979127 8 1 0 0.382979 1.450266 -1.727411 9 1 0 -0.911799 2.430914 0.064345 10 1 0 -0.964183 -2.428348 -0.041027 11 6 0 -0.703638 0.737783 1.452126 12 1 0 0.282424 1.117186 1.784685 13 1 0 -1.433763 1.095166 2.208684 14 6 0 -0.709882 -0.802748 1.417951 15 1 0 0.281317 -1.204795 1.707818 16 1 0 -1.422630 -1.188398 2.176920 17 8 0 1.713071 1.161872 -0.186129 18 8 0 1.696876 -1.164804 -0.230942 19 6 0 2.348288 -0.016133 0.374815 20 1 0 2.171636 -0.036291 1.457249 21 1 0 3.401940 -0.017867 0.065445 22 1 0 -2.618185 -1.197124 -1.465625 23 1 0 -2.592139 1.296333 -1.412603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8965716 1.0980076 1.0243657 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 383.3869549959 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.007468 -0.009593 -0.003283 Ang= 1.44 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) = -0.535919690492E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 -0.000521360 0.000297162 -0.000089531 2 6 -0.000464067 0.000209110 0.000281135 3 6 -0.001038836 -0.000208946 0.000305219 4 6 0.000432799 -0.000170955 -0.000185696 5 6 0.000305929 -0.000580942 -0.000913977 6 1 0.000194585 -0.000067015 -0.000589589 7 6 0.001070033 0.000447565 -0.000766629 8 1 -0.000445194 0.000148939 -0.000004777 9 1 0.000333594 0.000009407 -0.000204066 10 1 0.000042918 -0.000240534 0.000060858 11 6 -0.000150596 0.000063688 0.000045858 12 1 0.000306357 0.000035631 -0.000091918 13 1 0.000020546 -0.000064519 0.000061829 14 6 -0.000375740 -0.000038050 0.000232784 15 1 0.000269961 -0.000000455 0.000111307 16 1 -0.000072344 0.000057886 -0.000029301 17 8 -0.000420749 0.000503259 0.001116279 18 8 0.000039839 -0.000393882 0.001100230 19 6 0.001245387 -0.000013710 -0.000680151 20 1 -0.000408887 -0.000039240 0.000288761 21 1 -0.000024552 0.000013630 -0.000268030 22 1 -0.000167918 -0.000035346 0.000104255 23 1 -0.000171703 0.000067319 0.000115149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245387 RMS 0.000418790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078241 RMS 0.000185043 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08702 0.00042 0.00106 0.00142 0.00217 Eigenvalues --- 0.00499 0.01031 0.01039 0.01087 0.01430 Eigenvalues --- 0.01518 0.01701 0.01796 0.02154 0.02219 Eigenvalues --- 0.02342 0.02417 0.02455 0.02601 0.02989 Eigenvalues --- 0.03117 0.03373 0.03716 0.03862 0.04076 Eigenvalues --- 0.04341 0.04378 0.04780 0.04925 0.05066 Eigenvalues --- 0.05316 0.05554 0.06154 0.07395 0.09078 Eigenvalues --- 0.10165 0.10281 0.10752 0.12952 0.14779 Eigenvalues --- 0.19288 0.19768 0.23080 0.23354 0.23694 Eigenvalues --- 0.24293 0.25798 0.26192 0.26288 0.26377 Eigenvalues --- 0.26570 0.26736 0.27460 0.27968 0.29201 Eigenvalues --- 0.31274 0.32266 0.32815 0.34612 0.42241 Eigenvalues --- 0.45169 0.49716 0.57986 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D60 1 -0.61494 -0.56248 0.15039 -0.14229 -0.13756 R7 D58 R1 D67 D63 1 0.13650 0.13345 0.12699 0.11503 -0.10695 RFO step: Lambda0=7.784806941D-06 Lambda=-1.59172418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01071890 RMS(Int)= 0.00014545 Iteration 2 RMS(Cart)= 0.00014774 RMS(Int)= 0.00007189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00041 0.00000 0.00223 0.00226 2.62642 R2 2.65969 -0.00012 0.00000 -0.00236 -0.00229 2.65741 R3 2.05154 0.00003 0.00000 -0.00017 -0.00017 2.05137 R4 4.08518 0.00108 0.00000 0.01849 0.01848 4.10366 R5 2.05769 0.00024 0.00000 0.00051 0.00051 2.05820 R6 2.84668 0.00018 0.00000 0.00019 0.00016 2.84685 R7 2.62867 -0.00004 0.00000 0.00216 0.00220 2.63087 R8 4.02365 0.00047 0.00000 -0.02276 -0.02278 4.00087 R9 2.05926 0.00007 0.00000 0.00055 0.00055 2.05982 R10 2.84999 0.00004 0.00000 0.00015 0.00005 2.85003 R11 2.05049 0.00004 0.00000 -0.00002 -0.00002 2.05047 R12 2.02626 0.00042 0.00000 0.00112 0.00112 2.02738 R13 2.64496 0.00070 0.00000 0.00285 0.00285 2.64781 R14 2.66405 0.00068 0.00000 0.00122 0.00125 2.66530 R15 2.02939 0.00019 0.00000 0.00096 0.00096 2.03036 R16 2.67104 0.00051 0.00000 0.00088 0.00095 2.67199 R17 2.09313 0.00022 0.00000 0.00135 0.00123 2.09436 R18 2.09852 0.00001 0.00000 -0.00080 -0.00080 2.09772 R19 2.91192 -0.00015 0.00000 0.00008 -0.00008 2.91184 R20 4.22845 -0.00002 0.00000 0.03013 0.03013 4.25857 R21 2.09422 0.00039 0.00000 0.00084 0.00081 2.09503 R22 2.09817 0.00001 0.00000 -0.00020 -0.00020 2.09797 R23 4.22619 0.00012 0.00000 0.03816 0.03827 4.26445 R24 2.74229 0.00035 0.00000 0.00102 0.00106 2.74335 R25 2.74546 0.00026 0.00000 0.00007 0.00004 2.74549 R26 2.07292 0.00036 0.00000 0.00195 0.00204 2.07496 R27 2.07517 0.00004 0.00000 0.00037 0.00037 2.07554 A1 2.06150 -0.00013 0.00000 -0.00194 -0.00196 2.05953 A2 2.11401 0.00006 0.00000 0.00034 0.00035 2.11436 A3 2.09423 0.00006 0.00000 0.00225 0.00226 2.09649 A4 1.65750 0.00022 0.00000 0.00571 0.00574 1.66325 A5 2.10708 0.00007 0.00000 0.00110 0.00112 2.10820 A6 2.10257 -0.00007 0.00000 -0.00210 -0.00213 2.10044 A7 1.71447 -0.00008 0.00000 -0.00232 -0.00234 1.71213 A8 1.68729 -0.00001 0.00000 -0.00135 -0.00138 1.68590 A9 2.00528 -0.00005 0.00000 0.00008 0.00010 2.00538 A10 1.66955 0.00023 0.00000 0.01167 0.01170 1.68126 A11 2.10556 0.00001 0.00000 -0.00031 -0.00026 2.10530 A12 2.09336 0.00002 0.00000 0.00006 0.00007 2.09343 A13 1.71544 -0.00026 0.00000 -0.00967 -0.00966 1.70578 A14 1.70831 -0.00001 0.00000 -0.00345 -0.00353 1.70478 A15 2.00205 -0.00002 0.00000 0.00062 0.00057 2.00262 A16 2.05746 0.00009 0.00000 -0.00033 -0.00036 2.05709 A17 2.09600 -0.00001 0.00000 0.00222 0.00223 2.09823 A18 2.11524 -0.00005 0.00000 -0.00054 -0.00053 2.11471 A19 1.50918 0.00034 0.00000 0.01623 0.01627 1.52544 A20 1.87902 -0.00034 0.00000 -0.00827 -0.00831 1.87071 A21 1.79803 0.00003 0.00000 -0.00859 -0.00856 1.78947 A22 2.31013 -0.00006 0.00000 -0.00214 -0.00211 2.30801 A23 1.94114 0.00013 0.00000 0.00242 0.00248 1.94362 A24 1.90836 -0.00007 0.00000 -0.00059 -0.00070 1.90766 A25 1.88433 0.00003 0.00000 0.00642 0.00644 1.89077 A26 1.54649 -0.00013 0.00000 -0.00172 -0.00174 1.54475 A27 1.80198 -0.00012 0.00000 -0.01274 -0.01269 1.78929 A28 2.29636 0.00002 0.00000 -0.00077 -0.00077 2.29559 A29 1.90271 0.00002 0.00000 0.00115 0.00108 1.90379 A30 1.93337 0.00009 0.00000 0.00298 0.00302 1.93639 A31 1.92073 0.00005 0.00000 -0.00250 -0.00252 1.91821 A32 1.88035 0.00000 0.00000 0.00333 0.00334 1.88370 A33 1.97025 0.00003 0.00000 -0.00181 -0.00177 1.96848 A34 1.84474 0.00001 0.00000 0.00188 0.00191 1.84665 A35 1.93127 -0.00004 0.00000 -0.00114 -0.00120 1.93006 A36 1.91154 -0.00004 0.00000 0.00063 0.00063 1.91217 A37 2.13072 0.00015 0.00000 0.01419 0.01417 2.14489 A38 1.96948 -0.00002 0.00000 -0.00033 -0.00032 1.96916 A39 1.91740 0.00010 0.00000 0.00066 0.00066 1.91806 A40 1.88464 -0.00001 0.00000 -0.00038 -0.00036 1.88429 A41 1.93186 -0.00007 0.00000 -0.00192 -0.00198 1.92988 A42 1.91207 -0.00002 0.00000 -0.00015 -0.00017 1.91191 A43 1.84352 0.00004 0.00000 0.00232 0.00237 1.84589 A44 2.13784 0.00005 0.00000 0.00922 0.00915 2.14699 A45 1.87439 -0.00010 0.00000 0.00071 0.00034 1.87472 A46 1.87350 -0.00010 0.00000 0.00156 0.00131 1.87481 A47 1.85916 0.00029 0.00000 0.00245 0.00220 1.86136 A48 1.90272 -0.00039 0.00000 -0.00307 -0.00285 1.89987 A49 1.88850 0.00009 0.00000 -0.00052 -0.00051 1.88798 A50 1.90149 -0.00020 0.00000 -0.00290 -0.00288 1.89860 A51 1.88757 -0.00004 0.00000 -0.00076 -0.00071 1.88686 A52 2.01805 0.00026 0.00000 0.00475 0.00468 2.02273 A53 1.09201 -0.00006 0.00000 -0.01130 -0.01132 1.08069 A54 1.84512 0.00013 0.00000 -0.03450 -0.03443 1.81068 A55 1.82997 0.00021 0.00000 -0.01420 -0.01447 1.81550 D1 -1.15812 0.00003 0.00000 0.00769 0.00771 -1.15041 D2 -2.94956 -0.00002 0.00000 0.00661 0.00661 -2.94295 D3 0.60027 0.00014 0.00000 0.00920 0.00918 0.60945 D4 1.80798 0.00005 0.00000 0.01212 0.01213 1.82011 D5 0.01654 0.00000 0.00000 0.01103 0.01103 0.02757 D6 -2.71681 0.00016 0.00000 0.01362 0.01360 -2.70322 D7 0.00824 -0.00012 0.00000 -0.00234 -0.00236 0.00589 D8 2.96997 0.00003 0.00000 0.00596 0.00596 2.97593 D9 -2.95992 -0.00014 0.00000 -0.00652 -0.00654 -2.96645 D10 0.00181 0.00001 0.00000 0.00178 0.00178 0.00359 D11 -1.31759 -0.00001 0.00000 0.00211 0.00208 -1.31551 D12 1.01307 -0.00002 0.00000 0.00420 0.00416 1.01723 D13 3.02875 -0.00022 0.00000 -0.00382 -0.00382 3.02493 D14 0.81274 0.00010 0.00000 0.00408 0.00407 0.81681 D15 -3.13979 0.00009 0.00000 0.00617 0.00616 -3.13364 D16 -1.12411 -0.00012 0.00000 -0.00185 -0.00183 -1.12594 D17 2.84488 0.00002 0.00000 0.00340 0.00340 2.84829 D18 -1.10764 0.00001 0.00000 0.00549 0.00549 -1.10216 D19 0.90804 -0.00019 0.00000 -0.00253 -0.00250 0.90554 D20 -0.56383 -0.00009 0.00000 -0.01090 -0.01089 -0.57472 D21 -2.72867 -0.00005 0.00000 -0.00866 -0.00858 -2.73725 D22 1.55212 -0.00014 0.00000 -0.01155 -0.01154 1.54057 D23 1.17780 0.00015 0.00000 -0.00545 -0.00543 1.17237 D24 -0.98705 0.00019 0.00000 -0.00321 -0.00312 -0.99017 D25 -2.98944 0.00010 0.00000 -0.00610 -0.00609 -2.99553 D26 2.96347 0.00004 0.00000 -0.00871 -0.00873 2.95474 D27 0.79863 0.00008 0.00000 -0.00647 -0.00642 0.79221 D28 -1.20376 -0.00001 0.00000 -0.00937 -0.00939 -1.21315 D29 1.16613 0.00014 0.00000 -0.00009 -0.00012 1.16601 D30 -1.79352 -0.00002 0.00000 -0.00879 -0.00882 -1.80234 D31 2.96596 -0.00002 0.00000 -0.00428 -0.00426 2.96170 D32 0.00632 -0.00017 0.00000 -0.01297 -0.01296 -0.00664 D33 -0.62242 0.00001 0.00000 -0.00318 -0.00316 -0.62558 D34 2.70112 -0.00015 0.00000 -0.01188 -0.01186 2.68926 D35 -1.02291 0.00004 0.00000 0.00864 0.00865 -1.01425 D36 1.30922 0.00001 0.00000 0.00885 0.00886 1.31808 D37 -3.03624 0.00006 0.00000 0.01067 0.01078 -3.02546 D38 3.12855 0.00003 0.00000 0.00825 0.00826 3.13681 D39 -0.82251 0.00000 0.00000 0.00845 0.00846 -0.81405 D40 1.11522 0.00005 0.00000 0.01028 0.01038 1.12561 D41 1.09479 0.00011 0.00000 0.01061 0.01062 1.10540 D42 -2.85627 0.00008 0.00000 0.01081 0.01082 -2.84545 D43 -0.91854 0.00013 0.00000 0.01264 0.01274 -0.90580 D44 2.76812 0.00005 0.00000 -0.00381 -0.00385 2.76427 D45 -1.51184 0.00009 0.00000 -0.00105 -0.00107 -1.51291 D46 0.60098 0.00005 0.00000 0.00088 0.00090 0.60188 D47 1.00149 -0.00022 0.00000 -0.01549 -0.01553 0.98597 D48 3.00472 -0.00018 0.00000 -0.01273 -0.01275 2.99198 D49 -1.16564 -0.00022 0.00000 -0.01080 -0.01078 -1.17643 D50 -0.79507 0.00009 0.00000 -0.00299 -0.00300 -0.79807 D51 1.20815 0.00012 0.00000 -0.00023 -0.00022 1.20793 D52 -2.96221 0.00009 0.00000 0.00170 0.00174 -2.96047 D53 0.00525 -0.00005 0.00000 -0.00753 -0.00754 -0.00230 D54 -1.82176 0.00010 0.00000 -0.01103 -0.01103 -1.83279 D55 1.95131 -0.00017 0.00000 -0.01860 -0.01859 1.93272 D56 1.78031 0.00007 0.00000 0.00663 0.00661 1.78693 D57 -0.04669 0.00022 0.00000 0.00312 0.00312 -0.04357 D58 -2.55681 -0.00005 0.00000 -0.00444 -0.00443 -2.56124 D59 -1.93630 0.00012 0.00000 0.00688 0.00682 -1.92948 D60 2.51987 0.00027 0.00000 0.00337 0.00333 2.52321 D61 0.00976 0.00000 0.00000 -0.00419 -0.00422 0.00554 D62 -1.93610 0.00016 0.00000 -0.00890 -0.00886 -1.94496 D63 2.75431 -0.00026 0.00000 -0.02395 -0.02394 2.73037 D64 0.05842 -0.00024 0.00000 -0.02275 -0.02271 0.03571 D65 1.92611 0.00023 0.00000 0.03107 0.03108 1.95720 D66 -0.07403 0.00025 0.00000 0.02949 0.02949 -0.04454 D67 -2.72365 0.00006 0.00000 0.02492 0.02492 -2.69874 D68 -1.70757 -0.00004 0.00000 -0.00936 -0.00935 -1.71692 D69 2.54989 -0.00007 0.00000 -0.01306 -0.01306 2.53682 D70 0.48197 0.00000 0.00000 -0.01431 -0.01429 0.46768 D71 -0.02126 0.00002 0.00000 0.00549 0.00547 -0.01578 D72 2.13561 0.00007 0.00000 0.00467 0.00461 2.14022 D73 -2.12156 0.00006 0.00000 0.00629 0.00625 -2.11531 D74 -2.18260 -0.00003 0.00000 0.01096 0.01098 -2.17162 D75 -0.02573 0.00002 0.00000 0.01014 0.01012 -0.01562 D76 2.00028 0.00001 0.00000 0.01176 0.01175 2.01203 D77 2.07374 0.00000 0.00000 0.00896 0.00899 2.08273 D78 -2.05257 0.00006 0.00000 0.00814 0.00812 -2.04445 D79 -0.02656 0.00005 0.00000 0.00976 0.00976 -0.01680 D80 -0.51866 0.00000 0.00000 0.01291 0.01280 -0.50586 D81 1.20664 0.00016 0.00000 0.01096 0.01108 1.21772 D82 1.74393 0.00001 0.00000 -0.00069 -0.00080 1.74314 D83 -0.44263 0.00002 0.00000 0.00062 0.00054 -0.44210 D84 -2.51079 0.00006 0.00000 0.00045 0.00040 -2.51039 D85 0.50157 -0.00003 0.00000 -0.00704 -0.00691 0.49466 D86 -1.24832 -0.00006 0.00000 0.02747 0.02733 -1.22098 D87 0.10763 -0.00037 0.00000 -0.04252 -0.04251 0.06512 D88 -1.94170 -0.00009 0.00000 -0.03886 -0.03885 -1.98055 D89 2.13355 -0.00022 0.00000 -0.04241 -0.04246 2.09109 D90 -0.10177 0.00037 0.00000 0.03995 0.03994 -0.06183 D91 1.94837 -0.00004 0.00000 0.03618 0.03630 1.98467 D92 -2.12832 0.00013 0.00000 0.03968 0.03976 -2.08856 D93 0.44928 -0.00007 0.00000 -0.00213 -0.00239 0.44689 D94 1.58606 -0.00008 0.00000 -0.02225 -0.02219 1.56387 D95 -1.57307 -0.00010 0.00000 -0.00177 -0.00188 -1.57494 D96 -0.43628 -0.00010 0.00000 -0.02189 -0.02167 -0.45796 D97 2.58079 -0.00007 0.00000 -0.00185 -0.00199 2.57880 D98 -2.56561 -0.00008 0.00000 -0.02197 -0.02178 -2.58740 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.061347 0.001800 NO RMS Displacement 0.010727 0.001200 NO Predicted change in Energy=-7.786333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026843 -0.655182 -0.800979 2 6 0 -1.145985 -1.350687 0.018792 3 6 0 -1.084598 1.356888 0.098692 4 6 0 -1.998936 0.750126 -0.758065 5 6 0 0.650312 -0.669953 -0.993933 6 1 0 0.408083 -1.357267 -1.781282 7 6 0 0.654213 0.729908 -0.933698 8 1 0 0.446553 1.475530 -1.678883 9 1 0 -0.905386 2.430916 0.049084 10 1 0 -0.995915 -2.422180 -0.106269 11 6 0 -0.766977 0.724809 1.430673 12 1 0 0.214055 1.088244 1.796450 13 1 0 -1.516135 1.084215 2.166766 14 6 0 -0.790057 -0.815102 1.381130 15 1 0 0.185091 -1.230035 1.706713 16 1 0 -1.538235 -1.198842 2.106052 17 8 0 1.691871 1.152512 -0.071180 18 8 0 1.676727 -1.174931 -0.168863 19 6 0 2.318935 -0.039420 0.470641 20 1 0 2.122815 -0.084097 1.550081 21 1 0 3.376755 -0.034463 0.175139 22 1 0 -2.603472 -1.165464 -1.566164 23 1 0 -2.555780 1.329930 -1.486839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389842 0.000000 3 C 2.397010 2.709448 0.000000 4 C 1.406239 2.396757 1.392194 0.000000 5 C 2.684140 2.171564 2.883024 3.015090 0.000000 6 H 2.717127 2.378116 3.623401 3.358841 1.072844 7 C 3.020621 2.911498 2.117167 2.659032 1.401162 8 H 3.380582 3.661390 2.349100 2.711924 2.261365 9 H 3.391796 3.789370 1.090007 2.161573 3.622634 10 H 2.160490 1.089155 3.785660 3.390341 2.562871 11 C 2.910654 2.538649 1.508171 2.511760 3.135727 12 H 3.848090 3.310311 2.154310 3.396645 3.326833 13 H 3.477619 3.267958 2.130142 2.983177 4.214335 14 C 2.513327 1.506486 2.539476 2.913327 2.781484 15 H 3.392879 2.152998 3.300002 3.842674 2.797072 16 H 2.997521 2.129219 3.281316 3.494837 3.831366 17 O 4.198713 3.785171 2.789159 3.775682 2.292967 18 O 3.792907 2.834397 3.755876 4.190883 1.410415 19 C 4.569679 3.732192 3.697575 4.558191 2.307998 20 H 4.803466 3.825461 3.804007 4.797113 2.997249 21 H 5.526026 4.712968 4.673903 5.512213 3.033821 22 H 1.085540 2.161171 3.382452 2.165173 3.340672 23 H 2.165837 3.382330 2.163103 1.085063 3.810711 6 7 8 9 10 6 H 0.000000 7 C 2.266115 0.000000 8 H 2.834908 1.074418 0.000000 9 H 4.407468 2.508314 2.392984 0.000000 10 H 2.431237 3.652837 4.443643 4.856426 0.000000 11 C 4.004056 2.758633 3.421341 2.199715 3.509721 12 H 4.338011 2.788522 3.504566 2.471680 4.172223 13 H 5.024991 3.801160 4.335238 2.582865 4.210953 14 C 3.424957 3.135506 4.017446 3.510595 2.199417 15 H 3.497431 3.321630 4.341740 4.164065 2.470402 16 H 4.350243 4.215090 5.041565 4.219806 2.585543 17 O 3.297204 1.413954 2.059093 2.897330 4.472565 18 O 2.059758 2.293233 3.289138 4.440376 2.950011 19 C 3.234075 2.309835 3.228210 4.083689 4.122936 20 H 3.957177 2.998092 3.958345 4.212871 4.235162 21 H 3.793469 3.037436 3.782004 4.942744 4.990052 22 H 3.025314 3.821644 4.036113 4.292608 2.508958 23 H 4.011509 3.312106 3.011991 2.508991 4.291559 11 12 13 14 15 11 C 0.000000 12 H 1.108288 0.000000 13 H 1.110064 1.769380 0.000000 14 C 1.540880 2.191679 2.179866 0.000000 15 H 2.191814 2.320196 2.908879 1.108643 0.000000 16 H 2.179772 2.897781 2.283971 1.110198 1.769265 17 O 2.912803 2.382459 3.912079 3.484347 3.332839 18 O 3.484138 3.335239 4.555576 2.935469 2.397039 19 C 3.320928 2.731284 4.341331 3.331142 2.738380 20 H 3.003246 2.253540 3.871332 3.007945 2.256652 21 H 4.395836 3.727169 5.399851 4.407509 3.736553 22 H 3.990850 4.932021 4.492007 3.478185 4.300230 23 H 3.475323 4.302370 3.806582 3.993017 4.925909 16 17 18 19 20 16 H 0.000000 17 O 4.550031 0.000000 18 O 3.938501 2.329540 0.000000 19 C 4.347020 1.451717 1.452852 0.000000 20 H 3.867175 2.084083 2.084150 1.098021 0.000000 21 H 5.407525 2.075673 2.075836 1.098330 1.861530 22 H 3.823744 5.104700 4.502516 5.444873 5.763517 23 H 4.509873 4.480860 5.091710 5.428600 5.754269 21 22 23 21 H 0.000000 22 H 6.330435 0.000000 23 H 6.310207 2.497110 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 -2.037749 -0.681848 -0.702581 2 6 0 -1.117130 -1.354955 0.091806 3 6 0 -1.068746 1.353992 0.111080 4 6 0 -2.016522 0.724183 -0.690959 5 6 0 0.628234 -0.687036 -1.014213 6 1 0 0.355464 -1.392428 -1.775142 7 6 0 0.626281 0.713801 -0.984106 8 1 0 0.381192 1.442080 -1.735049 9 1 0 -0.898459 2.427606 0.030626 10 1 0 -0.966240 -2.428115 -0.016914 11 6 0 -0.688435 0.752465 1.440782 12 1 0 0.305643 1.128747 1.754664 13 1 0 -1.406335 1.123832 2.201669 14 6 0 -0.704314 -0.788254 1.425198 15 1 0 0.286842 -1.191048 1.715812 16 1 0 -1.417205 -1.160087 2.190747 17 8 0 1.698631 1.160255 -0.177874 18 8 0 1.693339 -1.168801 -0.225082 19 6 0 2.356389 -0.016462 0.360802 20 1 0 2.208681 -0.038825 1.448613 21 1 0 3.399990 -0.012457 0.018444 22 1 0 -2.644676 -1.211490 -1.430260 23 1 0 -2.608707 1.285247 -1.406421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9012975 1.0990798 1.0240929 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 383.4545771619 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003990 -0.002083 0.000354 Ang= 0.52 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) = -0.540388978112E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.000418901 0.000061815 0.000036966 2 6 0.000388276 0.000102738 -0.000486416 3 6 0.000146924 -0.000085359 -0.000059928 4 6 -0.000120004 -0.000183078 0.000010582 5 6 -0.000524707 -0.000008007 0.000304321 6 1 -0.000267526 0.000110531 0.000265311 7 6 -0.000303247 0.000219407 -0.000315793 8 1 0.000131708 -0.000156474 -0.000238993 9 1 -0.000211121 0.000093611 0.000113174 10 1 -0.000044600 0.000077810 -0.000025454 11 6 -0.000262584 -0.000006224 0.000185914 12 1 0.000023405 0.000105339 0.000161794 13 1 0.000001252 0.000025455 -0.000009669 14 6 -0.000065826 -0.000073757 0.000062469 15 1 0.000003462 -0.000067932 0.000027601 16 1 0.000012729 -0.000030304 0.000004236 17 8 0.000353526 -0.000003240 0.000196443 18 8 -0.000131560 -0.000203123 0.000192401 19 6 0.000400695 0.000024423 -0.000176395 20 1 -0.000039781 0.000008914 -0.000270871 21 1 0.000013183 -0.000000932 0.000090603 22 1 0.000044502 0.000000977 -0.000033327 23 1 0.000032393 -0.000012590 -0.000034967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524707 RMS 0.000182475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753195 RMS 0.000105916 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08725 -0.00141 0.00098 0.00118 0.00263 Eigenvalues --- 0.00545 0.01031 0.01082 0.01130 0.01437 Eigenvalues --- 0.01550 0.01704 0.01814 0.02181 0.02219 Eigenvalues --- 0.02370 0.02421 0.02520 0.02597 0.03008 Eigenvalues --- 0.03120 0.03407 0.03706 0.03867 0.04079 Eigenvalues --- 0.04364 0.04383 0.04790 0.04914 0.05111 Eigenvalues --- 0.05324 0.05552 0.06160 0.07397 0.09080 Eigenvalues --- 0.10159 0.10279 0.10749 0.12948 0.14760 Eigenvalues --- 0.19285 0.19772 0.23072 0.23345 0.23689 Eigenvalues --- 0.24288 0.25784 0.26192 0.26288 0.26369 Eigenvalues --- 0.26571 0.26735 0.27460 0.27968 0.29195 Eigenvalues --- 0.31232 0.32263 0.32808 0.34614 0.42240 Eigenvalues --- 0.45178 0.49714 0.57991 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.61587 -0.56254 0.14964 -0.14194 0.13700 D60 D58 R1 D67 D63 1 -0.13626 0.13166 0.12695 0.11797 -0.10945 RFO step: Lambda0=1.190972178D-06 Lambda=-1.46428461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.02855105 RMS(Int)= 0.00064205 Iteration 2 RMS(Cart)= 0.00068261 RMS(Int)= 0.00038063 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00038063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62642 -0.00028 0.00000 0.00405 0.00425 2.63068 R2 2.65741 -0.00016 0.00000 0.00009 0.00057 2.65798 R3 2.05137 0.00000 0.00000 -0.00080 -0.00080 2.05057 R4 4.10366 -0.00075 0.00000 -0.13291 -0.13314 3.97052 R5 2.05820 -0.00008 0.00000 0.00127 0.00127 2.05948 R6 2.84685 0.00004 0.00000 0.00226 0.00194 2.84879 R7 2.63087 0.00002 0.00000 -0.00471 -0.00446 2.62640 R8 4.00087 0.00015 0.00000 0.12014 0.11996 4.12083 R9 2.05982 0.00005 0.00000 -0.00144 -0.00144 2.05838 R10 2.85003 0.00015 0.00000 -0.00349 -0.00364 2.84639 R11 2.05047 0.00000 0.00000 0.00091 0.00091 2.05138 R12 2.02738 -0.00021 0.00000 0.00226 0.00226 2.02964 R13 2.64781 -0.00002 0.00000 -0.00177 -0.00209 2.64572 R14 2.66530 0.00018 0.00000 0.00653 0.00668 2.67198 R15 2.03036 0.00003 0.00000 -0.00330 -0.00330 2.02706 R16 2.67199 0.00031 0.00000 -0.00441 -0.00417 2.66782 R17 2.09436 0.00021 0.00000 0.00110 0.00041 2.09477 R18 2.09772 0.00000 0.00000 -0.00067 -0.00067 2.09705 R19 2.91184 0.00007 0.00000 -0.00016 -0.00131 2.91053 R20 4.25857 0.00021 0.00000 0.18502 0.18538 4.44395 R21 2.09503 -0.00002 0.00000 -0.00079 -0.00107 2.09396 R22 2.09797 0.00000 0.00000 -0.00048 -0.00048 2.09749 R23 4.26445 0.00005 0.00000 0.10547 0.10618 4.37064 R24 2.74335 -0.00001 0.00000 0.00218 0.00215 2.74549 R25 2.74549 0.00009 0.00000 -0.00105 -0.00096 2.74453 R26 2.07496 -0.00004 0.00000 0.00039 0.00082 2.07578 R27 2.07554 -0.00001 0.00000 0.00102 0.00102 2.07656 A1 2.05953 0.00011 0.00000 -0.00296 -0.00293 2.05661 A2 2.11436 -0.00006 0.00000 0.00066 0.00064 2.11500 A3 2.09649 -0.00004 0.00000 0.00254 0.00253 2.09902 A4 1.66325 -0.00011 0.00000 0.01658 0.01703 1.68027 A5 2.10820 -0.00003 0.00000 -0.00248 -0.00236 2.10584 A6 2.10044 0.00005 0.00000 -0.00735 -0.00810 2.09233 A7 1.71213 -0.00001 0.00000 -0.01934 -0.01944 1.69269 A8 1.68590 0.00008 0.00000 0.02969 0.02939 1.71529 A9 2.00538 0.00000 0.00000 -0.00088 -0.00066 2.00472 A10 1.68126 -0.00015 0.00000 -0.01711 -0.01664 1.66462 A11 2.10530 0.00000 0.00000 0.00165 0.00171 2.10701 A12 2.09343 0.00001 0.00000 0.00931 0.00852 2.10195 A13 1.70578 0.00011 0.00000 0.01508 0.01495 1.72073 A14 1.70478 0.00008 0.00000 -0.02929 -0.02953 1.67525 A15 2.00262 -0.00002 0.00000 0.00249 0.00266 2.00528 A16 2.05709 -0.00003 0.00000 0.00174 0.00181 2.05891 A17 2.09823 0.00001 0.00000 -0.00118 -0.00121 2.09701 A18 2.11471 0.00001 0.00000 -0.00002 -0.00006 2.11465 A19 1.52544 -0.00028 0.00000 0.00953 0.00973 1.53517 A20 1.87071 0.00029 0.00000 0.02378 0.02372 1.89443 A21 1.78947 -0.00006 0.00000 -0.01115 -0.01116 1.77831 A22 2.30801 -0.00002 0.00000 -0.01094 -0.01120 2.29681 A23 1.94362 0.00002 0.00000 -0.00285 -0.00285 1.94078 A24 1.90766 0.00002 0.00000 -0.00046 -0.00061 1.90704 A25 1.89077 -0.00026 0.00000 -0.02265 -0.02291 1.86786 A26 1.54475 0.00023 0.00000 -0.01466 -0.01435 1.53040 A27 1.78929 0.00011 0.00000 0.00612 0.00626 1.79555 A28 2.29559 -0.00007 0.00000 0.01005 0.00962 2.30521 A29 1.90379 -0.00003 0.00000 0.00250 0.00229 1.90608 A30 1.93639 0.00007 0.00000 0.00792 0.00780 1.94419 A31 1.91821 -0.00001 0.00000 -0.00457 -0.00404 1.91417 A32 1.88370 0.00005 0.00000 0.00306 0.00309 1.88678 A33 1.96848 -0.00008 0.00000 0.00020 0.00032 1.96880 A34 1.84665 0.00002 0.00000 0.00215 0.00228 1.84892 A35 1.93006 0.00003 0.00000 -0.00148 -0.00227 1.92779 A36 1.91217 0.00001 0.00000 0.00091 0.00090 1.91307 A37 2.14489 -0.00014 0.00000 0.01291 0.01264 2.15753 A38 1.96916 -0.00001 0.00000 -0.00076 -0.00055 1.96861 A39 1.91806 -0.00007 0.00000 -0.00108 -0.00110 1.91696 A40 1.88429 0.00004 0.00000 0.00006 0.00012 1.88441 A41 1.92988 0.00005 0.00000 -0.00026 -0.00073 1.92916 A42 1.91191 -0.00002 0.00000 -0.00022 -0.00040 1.91151 A43 1.84589 0.00001 0.00000 0.00248 0.00290 1.84879 A44 2.14699 -0.00001 0.00000 0.02643 0.02571 2.17270 A45 1.87472 -0.00001 0.00000 0.00156 0.00083 1.87555 A46 1.87481 -0.00001 0.00000 -0.00092 -0.00137 1.87343 A47 1.86136 0.00004 0.00000 0.00185 0.00125 1.86261 A48 1.89987 0.00003 0.00000 -0.00032 -0.00014 1.89973 A49 1.88798 -0.00002 0.00000 -0.00120 -0.00104 1.88695 A50 1.89860 -0.00020 0.00000 0.00148 0.00190 1.90050 A51 1.88686 0.00015 0.00000 0.00103 0.00098 1.88785 A52 2.02273 0.00001 0.00000 -0.00249 -0.00266 2.02006 A53 1.08069 0.00004 0.00000 -0.04201 -0.04141 1.03929 A54 1.81068 0.00014 0.00000 -0.04909 -0.04953 1.76115 A55 1.81550 0.00004 0.00000 -0.03655 -0.03770 1.77779 D1 -1.15041 -0.00011 0.00000 -0.02755 -0.02740 -1.17781 D2 -2.94295 -0.00002 0.00000 -0.01451 -0.01451 -2.95747 D3 0.60945 -0.00007 0.00000 0.01605 0.01585 0.62530 D4 1.82011 -0.00007 0.00000 -0.02574 -0.02557 1.79454 D5 0.02757 0.00002 0.00000 -0.01270 -0.01269 0.01488 D6 -2.70322 -0.00003 0.00000 0.01786 0.01768 -2.68554 D7 0.00589 0.00006 0.00000 -0.00577 -0.00576 0.00013 D8 2.97593 0.00003 0.00000 -0.00226 -0.00223 2.97370 D9 -2.96645 0.00003 0.00000 -0.00737 -0.00738 -2.97383 D10 0.00359 -0.00001 0.00000 -0.00386 -0.00386 -0.00026 D11 -1.31551 0.00005 0.00000 0.01659 0.01649 -1.29902 D12 1.01723 -0.00002 0.00000 0.01405 0.01429 1.03153 D13 3.02493 0.00010 0.00000 0.01783 0.01775 3.04268 D14 0.81681 -0.00001 0.00000 0.01394 0.01386 0.83067 D15 -3.13364 -0.00008 0.00000 0.01140 0.01167 -3.12197 D16 -1.12594 0.00003 0.00000 0.01518 0.01513 -1.11081 D17 2.84829 0.00000 0.00000 0.01559 0.01532 2.86361 D18 -1.10216 -0.00006 0.00000 0.01305 0.01312 -1.08903 D19 0.90554 0.00005 0.00000 0.01683 0.01658 0.92212 D20 -0.57472 0.00005 0.00000 -0.03809 -0.03801 -0.61272 D21 -2.73725 0.00005 0.00000 -0.03639 -0.03584 -2.77309 D22 1.54057 0.00005 0.00000 -0.03880 -0.03877 1.50180 D23 1.17237 -0.00002 0.00000 -0.00189 -0.00175 1.17062 D24 -0.99017 -0.00001 0.00000 -0.00018 0.00041 -0.98975 D25 -2.99553 -0.00002 0.00000 -0.00260 -0.00251 -2.99804 D26 2.95474 0.00001 0.00000 -0.00898 -0.00906 2.94568 D27 0.79221 0.00001 0.00000 -0.00728 -0.00690 0.78531 D28 -1.21315 0.00001 0.00000 -0.00969 -0.00983 -1.22298 D29 1.16601 -0.00001 0.00000 -0.02826 -0.02838 1.13762 D30 -1.80234 0.00003 0.00000 -0.03169 -0.03183 -1.83416 D31 2.96170 0.00002 0.00000 -0.02075 -0.02074 2.94096 D32 -0.00664 0.00006 0.00000 -0.02418 -0.02418 -0.03083 D33 -0.62558 -0.00001 0.00000 0.01455 0.01473 -0.61085 D34 2.68926 0.00003 0.00000 0.01112 0.01129 2.70055 D35 -1.01425 -0.00003 0.00000 0.01345 0.01318 -1.00107 D36 1.31808 -0.00008 0.00000 0.01172 0.01182 1.32990 D37 -3.02546 0.00005 0.00000 0.01685 0.01687 -3.00859 D38 3.13681 -0.00002 0.00000 0.01242 0.01215 -3.13422 D39 -0.81405 -0.00006 0.00000 0.01068 0.01079 -0.80325 D40 1.12561 0.00007 0.00000 0.01582 0.01584 1.14145 D41 1.10540 -0.00004 0.00000 0.01296 0.01283 1.11824 D42 -2.84545 -0.00009 0.00000 0.01123 0.01147 -2.83398 D43 -0.90580 0.00005 0.00000 0.01636 0.01652 -0.88928 D44 2.76427 -0.00009 0.00000 -0.04174 -0.04230 2.72197 D45 -1.51291 -0.00005 0.00000 -0.03991 -0.04003 -1.55294 D46 0.60188 -0.00006 0.00000 -0.03653 -0.03656 0.56532 D47 0.98597 0.00003 0.00000 -0.00584 -0.00648 0.97949 D48 2.99198 0.00008 0.00000 -0.00400 -0.00421 2.98777 D49 -1.17643 0.00006 0.00000 -0.00063 -0.00074 -1.17716 D50 -0.79807 -0.00012 0.00000 -0.00875 -0.00913 -0.80720 D51 1.20793 -0.00008 0.00000 -0.00692 -0.00686 1.20107 D52 -2.96047 -0.00009 0.00000 -0.00355 -0.00339 -2.96386 D53 -0.00230 0.00006 0.00000 -0.01303 -0.01301 -0.01531 D54 -1.83279 0.00002 0.00000 0.02525 0.02539 -1.80740 D55 1.93272 0.00004 0.00000 -0.01594 -0.01595 1.91677 D56 1.78693 -0.00007 0.00000 0.01884 0.01870 1.80563 D57 -0.04357 -0.00011 0.00000 0.05712 0.05711 0.01354 D58 -2.56124 -0.00009 0.00000 0.01594 0.01577 -2.54547 D59 -1.92948 -0.00003 0.00000 -0.01156 -0.01146 -1.94094 D60 2.52321 -0.00006 0.00000 0.02672 0.02694 2.55015 D61 0.00554 -0.00005 0.00000 -0.01446 -0.01440 -0.00886 D62 -1.94496 -0.00030 0.00000 -0.04646 -0.04632 -1.99129 D63 2.73037 0.00003 0.00000 -0.05181 -0.05190 2.67847 D64 0.03571 0.00001 0.00000 -0.02509 -0.02512 0.01059 D65 1.95720 -0.00019 0.00000 0.02643 0.02600 1.98320 D66 -0.04454 0.00006 0.00000 0.04811 0.04801 0.00347 D67 -2.69874 0.00012 0.00000 0.01468 0.01464 -2.68410 D68 -1.71692 0.00010 0.00000 -0.03197 -0.03178 -1.74869 D69 2.53682 0.00004 0.00000 -0.03447 -0.03463 2.50219 D70 0.46768 0.00001 0.00000 -0.03602 -0.03583 0.43185 D71 -0.01578 0.00001 0.00000 0.04603 0.04597 0.03019 D72 2.14022 -0.00006 0.00000 0.04387 0.04359 2.18381 D73 -2.11531 -0.00002 0.00000 0.04660 0.04645 -2.06886 D74 -2.17162 0.00006 0.00000 0.05298 0.05271 -2.11891 D75 -0.01562 -0.00001 0.00000 0.05081 0.05033 0.03471 D76 2.01203 0.00003 0.00000 0.05354 0.05319 2.06523 D77 2.08273 0.00002 0.00000 0.05068 0.05073 2.13346 D78 -2.04445 -0.00005 0.00000 0.04851 0.04835 -1.99610 D79 -0.01680 -0.00002 0.00000 0.05125 0.05121 0.03442 D80 -0.50586 -0.00001 0.00000 0.01470 0.01444 -0.49141 D81 1.21772 -0.00002 0.00000 -0.00947 -0.00846 1.20926 D82 1.74314 -0.00010 0.00000 -0.06222 -0.06298 1.68015 D83 -0.44210 -0.00006 0.00000 -0.06029 -0.06098 -0.50308 D84 -2.51039 -0.00008 0.00000 -0.06133 -0.06181 -2.57220 D85 0.49466 0.00007 0.00000 0.02866 0.02930 0.52395 D86 -1.22098 -0.00007 0.00000 0.07391 0.07317 -1.14782 D87 0.06512 -0.00006 0.00000 -0.06216 -0.06212 0.00300 D88 -1.98055 0.00014 0.00000 -0.06473 -0.06495 -2.04550 D89 2.09109 0.00012 0.00000 -0.06061 -0.06084 2.03025 D90 -0.06183 0.00003 0.00000 0.05367 0.05358 -0.00826 D91 1.98467 -0.00001 0.00000 0.05505 0.05506 2.03973 D92 -2.08856 -0.00003 0.00000 0.05361 0.05365 -2.03491 D93 0.44689 0.00004 0.00000 0.03191 0.03042 0.47731 D94 1.56387 0.00011 0.00000 -0.02513 -0.02437 1.53951 D95 -1.57494 0.00009 0.00000 0.02907 0.02797 -1.54697 D96 -0.45796 0.00016 0.00000 -0.02796 -0.02682 -0.48477 D97 2.57880 0.00005 0.00000 0.02831 0.02706 2.60587 D98 -2.58740 0.00012 0.00000 -0.02872 -0.02772 -2.61512 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.143483 0.001800 NO RMS Displacement 0.028554 0.001200 NO Predicted change in Energy=-2.778926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005923 -0.654553 -0.814841 2 6 0 -1.106724 -1.331451 0.004411 3 6 0 -1.131778 1.374549 0.113654 4 6 0 -2.017673 0.750740 -0.756800 5 6 0 0.633398 -0.675894 -0.973795 6 1 0 0.396223 -1.356790 -1.769844 7 6 0 0.670254 0.722898 -0.927141 8 1 0 0.462336 1.472511 -1.665708 9 1 0 -0.968007 2.450293 0.064566 10 1 0 -0.935411 -2.400228 -0.122463 11 6 0 -0.787472 0.740470 1.435840 12 1 0 0.198874 1.109968 1.781339 13 1 0 -1.524413 1.090089 2.188266 14 6 0 -0.796229 -0.798682 1.380038 15 1 0 0.172728 -1.205827 1.731027 16 1 0 -1.562979 -1.190852 2.080231 17 8 0 1.702464 1.131547 -0.055029 18 8 0 1.649913 -1.197413 -0.140745 19 6 0 2.338745 -0.068734 0.459998 20 1 0 2.198742 -0.105226 1.548884 21 1 0 3.381082 -0.078944 0.112235 22 1 0 -2.564752 -1.174760 -1.585927 23 1 0 -2.586306 1.321743 -1.484138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392094 0.000000 3 C 2.396557 2.708320 0.000000 4 C 1.406540 2.396829 1.389834 0.000000 5 C 2.644190 2.101111 2.915940 3.018369 0.000000 6 H 2.678708 2.325398 3.652748 3.360779 1.074042 7 C 3.011961 2.871549 2.180648 2.693463 1.400055 8 H 3.367593 3.621250 2.391009 2.738159 2.263548 9 H 3.389793 3.784766 1.089246 2.159843 3.662750 10 H 2.161658 1.089830 3.787248 3.391500 2.481785 11 C 2.914837 2.538458 1.506246 2.514194 3.135490 12 H 3.835989 3.289770 2.149840 3.388846 3.311930 13 H 3.506319 3.287482 2.130515 3.005308 4.215860 14 C 2.510304 1.507514 2.537569 2.908386 2.756708 15 H 3.395860 2.152668 3.313001 3.849064 2.794479 16 H 2.977458 2.130015 3.261080 3.467747 3.796884 17 O 4.185643 3.736500 2.849637 3.804855 2.292134 18 O 3.756893 2.763709 3.797041 4.198335 1.413951 19 C 4.565582 3.697738 3.774592 4.596793 2.309245 20 H 4.854706 3.849043 3.916885 4.881293 3.023223 21 H 5.496419 4.660559 4.741155 5.530837 3.014229 22 H 1.085117 2.163233 3.382450 2.166633 3.294198 23 H 2.165767 3.382955 2.161337 1.085545 3.823284 6 7 8 9 10 6 H 0.000000 7 C 2.260607 0.000000 8 H 2.831989 1.072674 0.000000 9 H 4.440729 2.579007 2.448630 0.000000 10 H 2.361330 3.602719 4.396978 4.854235 0.000000 11 C 4.009495 2.776500 3.423084 2.199200 3.509156 12 H 4.328365 2.776308 3.476058 2.470909 4.151210 13 H 5.034153 3.828466 4.352762 2.582605 4.227138 14 C 3.413969 3.128715 4.002358 3.509390 2.200415 15 H 3.511245 3.321652 4.335341 4.176792 2.467791 16 H 4.323088 4.206430 5.022695 4.204145 2.590037 17 O 3.292215 1.411747 2.061180 2.980740 4.408670 18 O 2.061820 2.294722 3.296111 4.494600 2.851491 19 C 3.225627 2.309696 3.227223 4.175701 4.061431 20 H 3.978624 3.025354 3.979694 4.331534 4.228871 21 H 3.752932 3.011950 3.753288 5.031292 4.906685 22 H 2.972261 3.807935 4.022148 4.291239 2.509632 23 H 4.018911 3.357685 3.057764 2.508186 4.293330 11 12 13 14 15 11 C 0.000000 12 H 1.108502 0.000000 13 H 1.109712 1.770792 0.000000 14 C 1.540189 2.189571 2.179665 0.000000 15 H 2.190250 2.316490 2.891467 1.108078 0.000000 16 H 2.178682 2.913286 2.283823 1.109943 1.770550 17 O 2.928381 2.373498 3.930245 3.468237 3.315631 18 O 3.490252 3.335256 4.553384 2.907814 2.384467 19 C 3.373472 2.777468 4.387911 3.347739 2.756832 20 H 3.105714 2.351639 3.962256 3.078838 2.312841 21 H 4.449744 3.784953 5.453479 4.424396 3.766151 22 H 3.994735 4.918952 4.522873 3.473623 4.300808 23 H 3.478498 4.297140 3.829860 3.987992 4.933373 16 17 18 19 20 16 H 0.000000 17 O 4.540484 0.000000 18 O 3.905823 2.331130 0.000000 19 C 4.371241 1.452853 1.452342 0.000000 20 H 3.951134 2.085291 2.085410 1.098456 0.000000 21 H 5.436276 2.076301 2.076516 1.098868 1.860801 22 H 3.800595 5.086437 4.455611 5.427097 5.801881 23 H 4.479404 4.524608 5.108464 5.474415 5.842273 21 22 23 21 H 0.000000 22 H 6.279929 0.000000 23 H 6.334039 2.498670 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 -2.001114 -0.762274 -0.677691 2 6 0 -1.045437 -1.352671 0.144525 3 6 0 -1.144374 1.352381 0.055603 4 6 0 -2.051173 0.642657 -0.722629 5 6 0 0.627467 -0.727709 -0.962491 6 1 0 0.373534 -1.472126 -1.693879 7 6 0 0.625600 0.671136 -1.020650 8 1 0 0.361790 1.357798 -1.801375 9 1 0 -1.014536 2.425284 -0.080332 10 1 0 -0.849078 -2.423195 0.088414 11 6 0 -0.720634 0.828063 1.402567 12 1 0 0.269495 1.247569 1.671709 13 1 0 -1.431705 1.213977 2.162112 14 6 0 -0.687038 -0.710666 1.460571 15 1 0 0.308656 -1.065405 1.793127 16 1 0 -1.408645 -1.068890 2.224071 17 8 0 1.684852 1.170253 -0.232045 18 8 0 1.696387 -1.159171 -0.143646 19 6 0 2.379147 0.028601 0.338363 20 1 0 2.291023 0.070111 1.432491 21 1 0 3.404052 0.019150 -0.057861 22 1 0 -2.579747 -1.352891 -1.380425 23 1 0 -2.669419 1.142852 -1.461537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063915 1.0972435 1.0212090 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 383.3957123203 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 0.026653 -0.000084 -0.009974 Ang= 3.26 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) = -0.523145355106E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.001828413 0.001385056 -0.000151440 2 6 0.000890349 -0.000352725 -0.000380367 3 6 0.000727100 0.000000700 -0.000491181 4 6 0.000644223 -0.000847046 -0.000296851 5 6 -0.001369509 -0.001589341 0.000299647 6 1 0.001258789 0.000073692 -0.001154872 7 6 -0.000003128 0.001284092 0.000398420 8 1 -0.000813813 0.000130226 0.000703279 9 1 0.000197147 -0.000236660 -0.000183989 10 1 -0.000823985 -0.000608367 0.000595998 11 6 0.000218577 0.000338737 -0.000241995 12 1 0.000290098 0.000195173 0.000402392 13 1 -0.000006203 0.000102081 0.000045394 14 6 -0.000215728 -0.000214547 0.000677680 15 1 0.000144462 -0.000121853 0.000309040 16 1 0.000020518 -0.000184036 0.000032339 17 8 -0.000244480 0.000148308 -0.000244708 18 8 0.001245328 0.000501606 -0.000033308 19 6 -0.000130621 -0.000092067 0.000482718 20 1 -0.000432809 0.000051510 -0.000861627 21 1 0.000013112 -0.000023724 0.000209078 22 1 0.000054257 0.000105124 -0.000030133 23 1 0.000164729 -0.000045938 -0.000085513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828413 RMS 0.000598725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472420 RMS 0.000309481 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08723 0.00026 0.00097 0.00118 0.00276 Eigenvalues --- 0.00560 0.01032 0.01086 0.01152 0.01435 Eigenvalues --- 0.01563 0.01707 0.01820 0.02209 0.02218 Eigenvalues --- 0.02394 0.02421 0.02575 0.02610 0.03022 Eigenvalues --- 0.03120 0.03444 0.03700 0.03864 0.04076 Eigenvalues --- 0.04361 0.04391 0.04791 0.04910 0.05150 Eigenvalues --- 0.05329 0.05550 0.06157 0.07388 0.09073 Eigenvalues --- 0.10154 0.10278 0.10742 0.12931 0.14730 Eigenvalues --- 0.19271 0.19763 0.23052 0.23321 0.23676 Eigenvalues --- 0.24277 0.25759 0.26190 0.26286 0.26353 Eigenvalues --- 0.26570 0.26734 0.27460 0.27967 0.29186 Eigenvalues --- 0.31153 0.32244 0.32786 0.34608 0.42242 Eigenvalues --- 0.45194 0.49704 0.57982 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 0.61002 0.56840 -0.14941 0.14181 -0.13739 D60 D58 R1 D67 D63 1 0.13636 -0.13181 -0.12647 -0.11783 0.11317 RFO step: Lambda0=8.207439289D-06 Lambda=-3.92942035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01561558 RMS(Int)= 0.00015188 Iteration 2 RMS(Cart)= 0.00017243 RMS(Int)= 0.00007741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 0.00136 0.00000 -0.00182 -0.00177 2.62891 R2 2.65798 -0.00065 0.00000 -0.00052 -0.00044 2.65753 R3 2.05057 -0.00006 0.00000 0.00024 0.00024 2.05081 R4 3.97052 0.00109 0.00000 0.07480 0.07477 4.04529 R5 2.05948 0.00040 0.00000 0.00002 0.00002 2.05950 R6 2.84879 0.00070 0.00000 0.00064 0.00054 2.84933 R7 2.62640 0.00013 0.00000 0.00076 0.00078 2.62719 R8 4.12083 -0.00147 0.00000 -0.05662 -0.05669 4.06414 R9 2.05838 -0.00020 0.00000 0.00042 0.00042 2.05880 R10 2.84639 0.00013 0.00000 0.00140 0.00141 2.84780 R11 2.05138 -0.00005 0.00000 -0.00018 -0.00018 2.05120 R12 2.02964 0.00053 0.00000 -0.00038 -0.00038 2.02927 R13 2.64572 0.00103 0.00000 0.00158 0.00151 2.64723 R14 2.67198 0.00034 0.00000 -0.00171 -0.00168 2.67030 R15 2.02706 -0.00024 0.00000 0.00063 0.00063 2.02769 R16 2.66782 -0.00011 0.00000 0.00043 0.00044 2.66826 R17 2.09477 -0.00003 0.00000 0.00076 0.00065 2.09541 R18 2.09705 0.00007 0.00000 0.00046 0.00046 2.09751 R19 2.91053 0.00046 0.00000 0.00195 0.00177 2.91231 R20 4.44395 -0.00034 0.00000 -0.07209 -0.07198 4.37198 R21 2.09396 0.00036 0.00000 0.00037 0.00035 2.09431 R22 2.09749 0.00007 0.00000 0.00068 0.00068 2.09816 R23 4.37064 0.00028 0.00000 -0.01312 -0.01304 4.35760 R24 2.74549 0.00026 0.00000 -0.00013 -0.00018 2.74532 R25 2.74453 -0.00019 0.00000 -0.00101 -0.00092 2.74361 R26 2.07578 -0.00048 0.00000 -0.00275 -0.00265 2.07313 R27 2.07656 -0.00005 0.00000 -0.00073 -0.00073 2.07583 A1 2.05661 -0.00025 0.00000 0.00105 0.00108 2.05768 A2 2.11500 0.00017 0.00000 -0.00007 -0.00009 2.11491 A3 2.09902 0.00005 0.00000 -0.00162 -0.00164 2.09738 A4 1.68027 -0.00002 0.00000 -0.01239 -0.01230 1.66797 A5 2.10584 0.00017 0.00000 0.00047 0.00053 2.10636 A6 2.09233 -0.00014 0.00000 0.00305 0.00295 2.09528 A7 1.69269 0.00043 0.00000 0.01858 0.01860 1.71129 A8 1.71529 -0.00010 0.00000 -0.00946 -0.00956 1.70573 A9 2.00472 -0.00015 0.00000 -0.00193 -0.00189 2.00283 A10 1.66462 0.00005 0.00000 0.00112 0.00118 1.66580 A11 2.10701 0.00000 0.00000 -0.00133 -0.00132 2.10569 A12 2.10195 0.00008 0.00000 -0.00121 -0.00133 2.10062 A13 1.72073 -0.00026 0.00000 -0.00715 -0.00719 1.71354 A14 1.67525 0.00012 0.00000 0.01596 0.01591 1.69116 A15 2.00528 -0.00004 0.00000 -0.00128 -0.00121 2.00406 A16 2.05891 0.00045 0.00000 0.00071 0.00070 2.05961 A17 2.09701 -0.00022 0.00000 -0.00046 -0.00046 2.09656 A18 2.11465 -0.00020 0.00000 -0.00048 -0.00048 2.11417 A19 1.53517 0.00086 0.00000 0.00752 0.00747 1.54264 A20 1.89443 -0.00067 0.00000 -0.01594 -0.01591 1.87852 A21 1.77831 0.00043 0.00000 0.01285 0.01285 1.79116 A22 2.29681 -0.00022 0.00000 0.00112 0.00116 2.29797 A23 1.94078 0.00020 0.00000 -0.00051 -0.00050 1.94028 A24 1.90704 -0.00026 0.00000 -0.00141 -0.00145 1.90560 A25 1.86786 0.00056 0.00000 0.01528 0.01521 1.88307 A26 1.53040 -0.00059 0.00000 -0.00739 -0.00732 1.52308 A27 1.79555 -0.00012 0.00000 -0.00411 -0.00411 1.79143 A28 2.30521 0.00010 0.00000 -0.00142 -0.00139 2.30381 A29 1.90608 -0.00005 0.00000 0.00050 0.00048 1.90656 A30 1.94419 0.00002 0.00000 -0.00206 -0.00210 1.94209 A31 1.91417 -0.00010 0.00000 0.00181 0.00189 1.91606 A32 1.88678 0.00006 0.00000 -0.00072 -0.00073 1.88606 A33 1.96880 0.00001 0.00000 -0.00051 -0.00046 1.96834 A34 1.84892 -0.00006 0.00000 -0.00344 -0.00339 1.84554 A35 1.92779 0.00014 0.00000 0.00278 0.00262 1.93041 A36 1.91307 -0.00005 0.00000 -0.00019 -0.00021 1.91286 A37 2.15753 -0.00009 0.00000 -0.00471 -0.00482 2.15271 A38 1.96861 -0.00012 0.00000 0.00089 0.00091 1.96952 A39 1.91696 0.00009 0.00000 0.00374 0.00370 1.92066 A40 1.88441 -0.00002 0.00000 -0.00301 -0.00298 1.88143 A41 1.92916 -0.00001 0.00000 0.00021 0.00020 1.92935 A42 1.91151 0.00004 0.00000 0.00048 0.00045 1.91196 A43 1.84879 0.00003 0.00000 -0.00263 -0.00259 1.84619 A44 2.17270 -0.00037 0.00000 -0.01985 -0.01978 2.15291 A45 1.87555 0.00004 0.00000 -0.00065 -0.00082 1.87473 A46 1.87343 0.00010 0.00000 0.00157 0.00140 1.87483 A47 1.86261 0.00016 0.00000 -0.00017 -0.00030 1.86231 A48 1.89973 -0.00028 0.00000 -0.00012 -0.00018 1.89955 A49 1.88695 0.00021 0.00000 0.00106 0.00112 1.88807 A50 1.90050 0.00022 0.00000 -0.00282 -0.00263 1.89787 A51 1.88785 -0.00023 0.00000 0.00074 0.00070 1.88854 A52 2.02006 -0.00007 0.00000 0.00126 0.00121 2.02127 A53 1.03929 0.00022 0.00000 0.01329 0.01321 1.05250 A54 1.76115 0.00010 0.00000 0.02501 0.02489 1.78604 A55 1.77779 0.00034 0.00000 0.02890 0.02879 1.80659 D1 -1.17781 0.00033 0.00000 0.01253 0.01258 -1.16523 D2 -2.95747 -0.00020 0.00000 -0.00184 -0.00186 -2.95932 D3 0.62530 0.00016 0.00000 -0.00551 -0.00555 0.61975 D4 1.79454 0.00014 0.00000 0.00807 0.00813 1.80266 D5 0.01488 -0.00040 0.00000 -0.00630 -0.00631 0.00857 D6 -2.68554 -0.00003 0.00000 -0.00997 -0.01000 -2.69554 D7 0.00013 -0.00033 0.00000 -0.00216 -0.00214 -0.00201 D8 2.97370 -0.00016 0.00000 -0.00373 -0.00372 2.96998 D9 -2.97383 -0.00015 0.00000 0.00210 0.00211 -2.97172 D10 -0.00026 0.00001 0.00000 0.00054 0.00054 0.00027 D11 -1.29902 -0.00009 0.00000 -0.00578 -0.00571 -1.30473 D12 1.03153 -0.00014 0.00000 -0.00563 -0.00555 1.02598 D13 3.04268 -0.00049 0.00000 -0.00741 -0.00749 3.03519 D14 0.83067 0.00017 0.00000 -0.00410 -0.00407 0.82660 D15 -3.12197 0.00012 0.00000 -0.00396 -0.00391 -3.12588 D16 -1.11081 -0.00023 0.00000 -0.00574 -0.00585 -1.11667 D17 2.86361 0.00009 0.00000 -0.00392 -0.00396 2.85965 D18 -1.08903 0.00004 0.00000 -0.00378 -0.00380 -1.09283 D19 0.92212 -0.00031 0.00000 -0.00556 -0.00574 0.91638 D20 -0.61272 0.00010 0.00000 0.01521 0.01522 -0.59750 D21 -2.77309 0.00013 0.00000 0.01151 0.01154 -2.76156 D22 1.50180 0.00006 0.00000 0.01431 0.01432 1.51612 D23 1.17062 -0.00003 0.00000 -0.00449 -0.00447 1.16615 D24 -0.98975 0.00000 0.00000 -0.00820 -0.00815 -0.99791 D25 -2.99804 -0.00006 0.00000 -0.00539 -0.00538 -3.00342 D26 2.94568 0.00036 0.00000 0.01125 0.01124 2.95692 D27 0.78531 0.00040 0.00000 0.00755 0.00756 0.79287 D28 -1.22298 0.00033 0.00000 0.01035 0.01034 -1.21264 D29 1.13762 0.00037 0.00000 0.01985 0.01983 1.15745 D30 -1.83416 0.00020 0.00000 0.02143 0.02141 -1.81275 D31 2.94096 0.00009 0.00000 0.01175 0.01173 2.95269 D32 -0.03083 -0.00008 0.00000 0.01333 0.01332 -0.01751 D33 -0.61085 0.00018 0.00000 0.00061 0.00064 -0.61021 D34 2.70055 0.00002 0.00000 0.00219 0.00223 2.70278 D35 -1.00107 0.00007 0.00000 -0.00826 -0.00829 -1.00936 D36 1.32990 0.00008 0.00000 -0.00903 -0.00903 1.32086 D37 -3.00859 -0.00004 0.00000 -0.01303 -0.01301 -3.02160 D38 -3.13422 0.00011 0.00000 -0.00568 -0.00573 -3.13995 D39 -0.80325 0.00012 0.00000 -0.00644 -0.00647 -0.80973 D40 1.14145 0.00000 0.00000 -0.01045 -0.01045 1.13099 D41 1.11824 0.00018 0.00000 -0.00651 -0.00655 1.11168 D42 -2.83398 0.00019 0.00000 -0.00728 -0.00730 -2.84128 D43 -0.88928 0.00007 0.00000 -0.01128 -0.01128 -0.90056 D44 2.72197 0.00009 0.00000 0.01345 0.01333 2.73530 D45 -1.55294 -0.00001 0.00000 0.00993 0.00991 -1.54302 D46 0.56532 -0.00002 0.00000 0.00887 0.00885 0.57416 D47 0.97949 -0.00006 0.00000 0.00258 0.00243 0.98192 D48 2.98777 -0.00016 0.00000 -0.00094 -0.00099 2.98678 D49 -1.17716 -0.00018 0.00000 -0.00200 -0.00205 -1.17922 D50 -0.80720 0.00018 0.00000 0.00292 0.00283 -0.80437 D51 1.20107 0.00009 0.00000 -0.00060 -0.00059 1.20048 D52 -2.96386 0.00007 0.00000 -0.00166 -0.00165 -2.96551 D53 -0.01531 -0.00004 0.00000 0.00629 0.00634 -0.00897 D54 -1.80740 0.00020 0.00000 0.00249 0.00251 -1.80489 D55 1.91677 0.00006 0.00000 0.00924 0.00929 1.92606 D56 1.80563 0.00041 0.00000 0.00190 0.00193 1.80756 D57 0.01354 0.00065 0.00000 -0.00190 -0.00190 0.01164 D58 -2.54547 0.00052 0.00000 0.00485 0.00488 -2.54059 D59 -1.94094 -0.00008 0.00000 -0.00008 -0.00003 -1.94098 D60 2.55015 0.00016 0.00000 -0.00388 -0.00386 2.54629 D61 -0.00886 0.00002 0.00000 0.00287 0.00292 -0.00594 D62 -1.99129 0.00072 0.00000 0.02848 0.02846 -1.96282 D63 2.67847 -0.00044 0.00000 0.01524 0.01525 2.69373 D64 0.01059 0.00007 0.00000 0.01610 0.01608 0.02667 D65 1.98320 0.00045 0.00000 -0.00512 -0.00525 1.97795 D66 0.00347 -0.00010 0.00000 -0.02066 -0.02069 -0.01722 D67 -2.68410 -0.00024 0.00000 -0.01543 -0.01546 -2.69956 D68 -1.74869 0.00016 0.00000 0.02273 0.02279 -1.72590 D69 2.50219 0.00018 0.00000 0.02454 0.02454 2.52673 D70 0.43185 0.00020 0.00000 0.02530 0.02538 0.45723 D71 0.03019 -0.00008 0.00000 -0.01598 -0.01596 0.01423 D72 2.18381 -0.00006 0.00000 -0.01029 -0.01032 2.17349 D73 -2.06886 -0.00001 0.00000 -0.01308 -0.01309 -2.08194 D74 -2.11891 -0.00007 0.00000 -0.02004 -0.02005 -2.13897 D75 0.03471 -0.00004 0.00000 -0.01436 -0.01441 0.02030 D76 2.06523 0.00001 0.00000 -0.01714 -0.01718 2.04805 D77 2.13346 -0.00004 0.00000 -0.01736 -0.01734 2.11613 D78 -1.99610 -0.00001 0.00000 -0.01168 -0.01169 -2.00780 D79 0.03442 0.00004 0.00000 -0.01447 -0.01446 0.01995 D80 -0.49141 -0.00020 0.00000 -0.01842 -0.01845 -0.50987 D81 1.20926 0.00017 0.00000 0.00264 0.00284 1.21210 D82 1.68015 -0.00006 0.00000 0.01464 0.01456 1.69471 D83 -0.50308 0.00004 0.00000 0.01070 0.01061 -0.49246 D84 -2.57220 -0.00002 0.00000 0.01154 0.01148 -2.56072 D85 0.52395 0.00004 0.00000 0.00166 0.00184 0.52579 D86 -1.14782 0.00008 0.00000 -0.01314 -0.01331 -1.16112 D87 0.00300 0.00014 0.00000 0.02995 0.02995 0.03295 D88 -2.04550 -0.00006 0.00000 0.03342 0.03330 -2.01220 D89 2.03025 0.00006 0.00000 0.03124 0.03116 2.06141 D90 -0.00826 -0.00013 0.00000 -0.02821 -0.02823 -0.03649 D91 2.03973 -0.00026 0.00000 -0.02991 -0.02995 2.00978 D92 -2.03491 -0.00035 0.00000 -0.02972 -0.02972 -2.06463 D93 0.47731 -0.00038 0.00000 -0.01851 -0.01881 0.45850 D94 1.53951 -0.00011 0.00000 0.00146 0.00162 1.54113 D95 -1.54697 -0.00055 0.00000 -0.01669 -0.01693 -1.56390 D96 -0.48477 -0.00027 0.00000 0.00328 0.00351 -0.48127 D97 2.60587 -0.00037 0.00000 -0.01634 -0.01663 2.58924 D98 -2.61512 -0.00009 0.00000 0.00363 0.00380 -2.61132 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.076177 0.001800 NO RMS Displacement 0.015604 0.001200 NO Predicted change in Energy=-1.992745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014177 -0.655366 -0.808627 2 6 0 -1.127833 -1.342589 0.014441 3 6 0 -1.109369 1.365702 0.109660 4 6 0 -2.002936 0.750033 -0.759408 5 6 0 0.643653 -0.675586 -0.985279 6 1 0 0.412493 -1.355415 -1.783738 7 6 0 0.660843 0.724051 -0.929534 8 1 0 0.439686 1.474599 -1.663776 9 1 0 -0.937357 2.440353 0.059886 10 1 0 -0.975722 -2.415150 -0.104844 11 6 0 -0.779378 0.732942 1.436967 12 1 0 0.205630 1.097851 1.792130 13 1 0 -1.519759 1.090889 2.182427 14 6 0 -0.800794 -0.807176 1.385512 15 1 0 0.166102 -1.221445 1.734420 16 1 0 -1.566465 -1.191852 2.091584 17 8 0 1.695611 1.142539 -0.064773 18 8 0 1.673173 -1.185699 -0.162709 19 6 0 2.335518 -0.052457 0.457731 20 1 0 2.170404 -0.097674 1.541343 21 1 0 3.385088 -0.048761 0.133610 22 1 0 -2.578349 -1.169614 -1.579996 23 1 0 -2.558972 1.325279 -1.492970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391158 0.000000 3 C 2.397216 2.710028 0.000000 4 C 1.406305 2.396605 1.390248 0.000000 5 C 2.663770 2.140676 2.904968 3.014604 0.000000 6 H 2.707330 2.367745 3.647670 3.363994 1.073842 7 C 3.012165 2.891618 2.150649 2.669332 1.400852 8 H 3.359981 3.634567 2.357224 2.703568 2.263903 9 H 3.390771 3.788007 1.089468 2.159602 3.647059 10 H 2.161143 1.089840 3.789290 3.391460 2.534487 11 C 2.914587 2.540243 1.506992 2.514249 3.142650 12 H 3.842557 3.300614 2.152132 3.392504 3.324296 13 H 3.498608 3.282619 2.130799 3.000673 4.223168 14 C 2.511890 1.507800 2.538586 2.910451 2.779280 15 H 3.397226 2.155753 3.310590 3.848458 2.814744 16 H 2.983201 2.128296 3.267728 3.477007 3.823381 17 O 4.189070 3.762177 2.819245 3.783626 2.293366 18 O 3.780874 2.810983 3.785019 4.197246 1.413063 19 C 4.570230 3.722331 3.741601 4.576855 2.309324 20 H 4.831573 3.841824 3.866278 4.840333 3.008118 21 H 5.514330 4.696238 4.711839 5.519633 3.026597 22 H 1.085243 2.162440 3.382406 2.165527 3.313465 23 H 2.165198 3.382007 2.161343 1.085449 3.810252 6 7 8 9 10 6 H 0.000000 7 C 2.261752 0.000000 8 H 2.832685 1.073007 0.000000 9 H 4.430451 2.545365 2.408306 0.000000 10 H 2.422574 3.634975 4.423098 4.858448 0.000000 11 C 4.019295 2.770314 3.413324 2.199219 3.510871 12 H 4.341444 2.784672 3.484251 2.471720 4.163565 13 H 5.044647 3.817577 4.333582 2.581749 4.221361 14 C 3.437554 3.136953 4.005426 3.510324 2.199396 15 H 3.529319 3.335622 4.346405 4.174979 2.472162 16 H 4.354440 4.214112 5.023677 4.209096 2.582582 17 O 3.292568 1.411980 2.060199 2.938091 4.449133 18 O 2.060546 2.293464 3.294218 4.473552 2.920880 19 C 3.227988 2.309113 3.229066 4.133291 4.106473 20 H 3.965895 3.009857 3.967394 4.277204 4.240134 21 H 3.770926 3.024735 3.771819 4.988452 4.967225 22 H 3.003527 3.808075 4.013405 4.291145 2.509153 23 H 4.012515 3.323574 3.007228 2.506868 4.292363 11 12 13 14 15 11 C 0.000000 12 H 1.108846 0.000000 13 H 1.109955 1.768996 0.000000 14 C 1.541126 2.192567 2.180512 0.000000 15 H 2.191355 2.320350 2.896502 1.108262 0.000000 16 H 2.180106 2.910796 2.285025 1.110300 1.769246 17 O 2.923793 2.381204 3.923160 3.483785 3.341395 18 O 3.500736 3.345097 4.569171 2.942920 2.423146 19 C 3.358323 2.764101 4.375497 3.356610 2.775398 20 H 3.066273 2.313550 3.929500 3.058708 2.305941 21 H 4.433123 3.764886 5.436357 4.434418 3.781488 22 H 3.994757 4.925766 4.515121 3.476392 4.303493 23 H 3.478844 4.299608 3.826676 3.990516 4.932330 16 17 18 19 20 16 H 0.000000 17 O 4.554164 0.000000 18 O 3.946787 2.330405 0.000000 19 C 4.381002 1.452759 1.451856 0.000000 20 H 3.932453 2.084027 2.082026 1.097052 0.000000 21 H 5.445934 2.076749 2.076316 1.098483 1.859990 22 H 3.808531 5.090058 4.481562 5.435666 5.782947 23 H 4.491108 4.491617 5.097613 5.446047 5.796452 21 22 23 21 H 0.000000 22 H 6.305184 0.000000 23 H 6.313921 2.496486 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 -2.015171 -0.727584 -0.694593 2 6 0 -1.083646 -1.354820 0.126478 3 6 0 -1.108939 1.354572 0.073528 4 6 0 -2.026646 0.678400 -0.722333 5 6 0 0.633044 -0.716784 -0.981846 6 1 0 0.381121 -1.442980 -1.731721 7 6 0 0.627883 0.683899 -1.003011 8 1 0 0.363427 1.389431 -1.766968 9 1 0 -0.958070 2.427364 -0.041779 10 1 0 -0.917735 -2.429864 0.059340 11 6 0 -0.713348 0.800936 1.418154 12 1 0 0.278906 1.199878 1.711096 13 1 0 -1.428509 1.187978 2.173630 14 6 0 -0.709760 -0.739827 1.451412 15 1 0 0.277858 -1.119412 1.781217 16 1 0 -1.438740 -1.096750 2.209013 17 8 0 1.689942 1.165137 -0.206690 18 8 0 1.704462 -1.165033 -0.176934 19 6 0 2.371808 0.010644 0.352517 20 1 0 2.252390 0.022598 1.442985 21 1 0 3.406875 0.012574 -0.015311 22 1 0 -2.601568 -1.292079 -1.412393 23 1 0 -2.622531 1.203826 -1.461959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999887 1.0955177 1.0210628 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 383.2149748272 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010014 0.001906 0.004710 Ang= -1.29 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) = -0.540392293425E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.000246373 -0.000302784 0.000179225 2 6 -0.000358355 -0.000061703 -0.000124641 3 6 -0.000282387 -0.000079941 0.000025827 4 6 -0.000158044 0.000181243 0.000170225 5 6 0.000127839 0.000368298 0.000208584 6 1 -0.000227552 -0.000056821 0.000311714 7 6 0.000318741 -0.000197951 -0.000174470 8 1 0.000047284 0.000027481 -0.000138782 9 1 0.000046681 0.000026940 0.000024677 10 1 0.000129818 0.000144076 -0.000109734 11 6 0.000101544 -0.000122240 -0.000085407 12 1 0.000061972 -0.000105050 0.000091666 13 1 -0.000058534 -0.000007256 -0.000073266 14 6 0.000177264 0.000136809 -0.000102870 15 1 0.000103489 -0.000001446 -0.000231137 16 1 0.000057282 0.000016595 0.000055501 17 8 0.000211092 -0.000060886 -0.000006895 18 8 -0.000269281 -0.000083035 -0.000177035 19 6 -0.000091033 0.000033822 0.000074513 20 1 -0.000247130 0.000143224 0.000068314 21 1 0.000012377 0.000007907 0.000045700 22 1 0.000023572 -0.000004289 -0.000008258 23 1 0.000026988 -0.000002995 -0.000023453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368298 RMS 0.000150404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325712 RMS 0.000077013 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08714 -0.00046 0.00102 0.00115 0.00294 Eigenvalues --- 0.00576 0.01035 0.01091 0.01179 0.01438 Eigenvalues --- 0.01591 0.01706 0.01842 0.02218 0.02225 Eigenvalues --- 0.02393 0.02435 0.02594 0.02683 0.03067 Eigenvalues --- 0.03138 0.03555 0.03716 0.03878 0.04082 Eigenvalues --- 0.04366 0.04429 0.04811 0.04913 0.05257 Eigenvalues --- 0.05434 0.05563 0.06160 0.07392 0.09079 Eigenvalues --- 0.10157 0.10280 0.10754 0.12942 0.14753 Eigenvalues --- 0.19289 0.19788 0.23067 0.23340 0.23686 Eigenvalues --- 0.24283 0.25777 0.26191 0.26287 0.26362 Eigenvalues --- 0.26570 0.26738 0.27463 0.27973 0.29203 Eigenvalues --- 0.31223 0.32270 0.32803 0.34619 0.42272 Eigenvalues --- 0.45229 0.49710 0.58011 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.60458 -0.57510 0.14924 -0.14171 0.13693 D60 D58 R1 D67 D63 1 -0.13620 0.13051 0.12642 0.11906 -0.11242 RFO step: Lambda0=6.796879176D-07 Lambda=-5.94049743D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.02715561 RMS(Int)= 0.00201038 Iteration 2 RMS(Cart)= 0.00198581 RMS(Int)= 0.00048470 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00048470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62891 -0.00033 0.00000 -0.00430 -0.00399 2.62492 R2 2.65753 0.00014 0.00000 -0.00022 0.00036 2.65790 R3 2.05081 0.00000 0.00000 0.00094 0.00094 2.05175 R4 4.04529 -0.00021 0.00000 0.05469 0.05427 4.09956 R5 2.05950 -0.00011 0.00000 -0.00230 -0.00230 2.05720 R6 2.84933 -0.00011 0.00000 -0.00365 -0.00370 2.84563 R7 2.62719 -0.00006 0.00000 0.00423 0.00447 2.63166 R8 4.06414 0.00032 0.00000 -0.06745 -0.06737 3.99677 R9 2.05880 0.00003 0.00000 0.00158 0.00158 2.06037 R10 2.84780 -0.00003 0.00000 0.00405 0.00338 2.85118 R11 2.05120 0.00000 0.00000 -0.00097 -0.00097 2.05023 R12 2.02927 -0.00015 0.00000 -0.00340 -0.00340 2.02587 R13 2.64723 -0.00019 0.00000 0.00061 0.00030 2.64753 R14 2.67030 -0.00016 0.00000 -0.00667 -0.00683 2.66347 R15 2.02769 0.00010 0.00000 0.00367 0.00367 2.03136 R16 2.66826 0.00003 0.00000 0.00456 0.00524 2.67349 R17 2.09541 0.00003 0.00000 -0.00024 -0.00138 2.09403 R18 2.09751 -0.00001 0.00000 0.00078 0.00078 2.09829 R19 2.91231 -0.00011 0.00000 0.00002 -0.00126 2.91105 R20 4.37198 -0.00014 0.00000 -0.22663 -0.22691 4.14507 R21 2.09431 -0.00011 0.00000 0.00093 0.00098 2.09529 R22 2.09816 -0.00001 0.00000 -0.00030 -0.00030 2.09786 R23 4.35760 -0.00019 0.00000 -0.12209 -0.12083 4.23677 R24 2.74532 -0.00012 0.00000 -0.00377 -0.00318 2.74214 R25 2.74361 0.00009 0.00000 0.00413 0.00376 2.74737 R26 2.07313 -0.00007 0.00000 0.00186 0.00237 2.07550 R27 2.07583 0.00000 0.00000 -0.00146 -0.00146 2.07437 A1 2.05768 0.00003 0.00000 0.00345 0.00340 2.06108 A2 2.11491 -0.00002 0.00000 -0.00125 -0.00123 2.11368 A3 2.09738 -0.00001 0.00000 -0.00181 -0.00178 2.09560 A4 1.66797 0.00007 0.00000 -0.00501 -0.00450 1.66347 A5 2.10636 -0.00003 0.00000 0.00179 0.00176 2.10813 A6 2.09528 0.00003 0.00000 0.00793 0.00734 2.10263 A7 1.71129 -0.00005 0.00000 0.00036 0.00023 1.71152 A8 1.70573 -0.00009 0.00000 -0.02827 -0.02876 1.67697 A9 2.00283 0.00003 0.00000 0.00391 0.00399 2.00682 A10 1.66580 0.00007 0.00000 0.01410 0.01465 1.68045 A11 2.10569 0.00002 0.00000 -0.00017 -0.00009 2.10560 A12 2.10062 -0.00004 0.00000 -0.01005 -0.01058 2.09003 A13 1.71354 0.00000 0.00000 -0.00801 -0.00792 1.70562 A14 1.69116 -0.00005 0.00000 0.02584 0.02532 1.71648 A15 2.00406 0.00001 0.00000 -0.00273 -0.00286 2.00120 A16 2.05961 -0.00005 0.00000 -0.00438 -0.00451 2.05511 A17 2.09656 0.00002 0.00000 0.00202 0.00207 2.09863 A18 2.11417 0.00002 0.00000 0.00118 0.00124 2.11541 A19 1.54264 -0.00025 0.00000 -0.04235 -0.04183 1.50081 A20 1.87852 0.00023 0.00000 0.00389 0.00361 1.88213 A21 1.79116 -0.00007 0.00000 0.00084 0.00072 1.79188 A22 2.29797 0.00005 0.00000 0.01443 0.01403 2.31200 A23 1.94028 -0.00005 0.00000 0.00416 0.00362 1.94390 A24 1.90560 0.00003 0.00000 0.00382 0.00383 1.90943 A25 1.88307 -0.00021 0.00000 -0.00332 -0.00353 1.87954 A26 1.52308 0.00015 0.00000 0.04176 0.04203 1.56511 A27 1.79143 0.00005 0.00000 0.00114 0.00135 1.79278 A28 2.30381 -0.00002 0.00000 -0.01310 -0.01358 2.29023 A29 1.90656 0.00004 0.00000 -0.00426 -0.00469 1.90187 A30 1.94209 0.00000 0.00000 -0.00535 -0.00546 1.93663 A31 1.91606 0.00005 0.00000 0.00733 0.00750 1.92356 A32 1.88606 -0.00003 0.00000 -0.00657 -0.00644 1.87962 A33 1.96834 -0.00001 0.00000 0.00074 0.00096 1.96931 A34 1.84554 -0.00001 0.00000 0.00030 0.00038 1.84592 A35 1.93041 -0.00002 0.00000 -0.00104 -0.00170 1.92871 A36 1.91286 0.00002 0.00000 -0.00096 -0.00091 1.91195 A37 2.15271 -0.00001 0.00000 -0.00614 -0.00646 2.14625 A38 1.96952 0.00004 0.00000 -0.00142 -0.00133 1.96819 A39 1.92066 0.00001 0.00000 -0.00429 -0.00418 1.91649 A40 1.88143 -0.00003 0.00000 0.00510 0.00525 1.88668 A41 1.92935 -0.00001 0.00000 0.00261 0.00189 1.93125 A42 1.91196 0.00000 0.00000 0.00035 0.00014 1.91210 A43 1.84619 -0.00002 0.00000 -0.00232 -0.00169 1.84450 A44 2.15291 0.00007 0.00000 -0.02833 -0.02996 2.12295 A45 1.87473 -0.00003 0.00000 0.00062 -0.00041 1.87432 A46 1.87483 -0.00001 0.00000 -0.00141 -0.00161 1.87321 A47 1.86231 -0.00003 0.00000 -0.00103 -0.00165 1.86067 A48 1.89955 0.00010 0.00000 -0.00327 -0.00250 1.89705 A49 1.88807 -0.00006 0.00000 0.00077 0.00087 1.88893 A50 1.89787 -0.00006 0.00000 -0.00199 -0.00236 1.89551 A51 1.88854 0.00009 0.00000 0.00071 0.00081 1.88935 A52 2.02127 -0.00003 0.00000 0.00444 0.00439 2.02566 A53 1.05250 -0.00001 0.00000 0.04710 0.04818 1.10068 A54 1.78604 0.00002 0.00000 0.07074 0.07108 1.85712 A55 1.80659 -0.00005 0.00000 0.01653 0.01357 1.82015 D1 -1.16523 0.00003 0.00000 0.01963 0.01990 -1.14533 D2 -2.95932 0.00006 0.00000 0.02195 0.02206 -2.93727 D3 0.61975 -0.00003 0.00000 -0.01493 -0.01516 0.60459 D4 1.80266 0.00002 0.00000 0.02209 0.02228 1.82494 D5 0.00857 0.00004 0.00000 0.02441 0.02444 0.03301 D6 -2.69554 -0.00004 0.00000 -0.01247 -0.01278 -2.70832 D7 -0.00201 0.00004 0.00000 0.01259 0.01244 0.01043 D8 2.96998 -0.00001 0.00000 0.00500 0.00492 2.97490 D9 -2.97172 0.00006 0.00000 0.01010 0.01003 -2.96169 D10 0.00027 0.00000 0.00000 0.00252 0.00251 0.00278 D11 -1.30473 -0.00003 0.00000 -0.02832 -0.02846 -1.33318 D12 1.02598 -0.00002 0.00000 -0.02912 -0.02900 0.99697 D13 3.03519 0.00008 0.00000 -0.02292 -0.02292 3.01227 D14 0.82660 -0.00005 0.00000 -0.02755 -0.02762 0.79899 D15 -3.12588 -0.00004 0.00000 -0.02835 -0.02816 3.12914 D16 -1.11667 0.00005 0.00000 -0.02215 -0.02208 -1.13875 D17 2.85965 -0.00005 0.00000 -0.02980 -0.02974 2.82991 D18 -1.09283 -0.00004 0.00000 -0.03061 -0.03029 -1.12312 D19 0.91638 0.00006 0.00000 -0.02440 -0.02421 0.89218 D20 -0.59750 0.00000 0.00000 0.03225 0.03248 -0.56502 D21 -2.76156 -0.00002 0.00000 0.03311 0.03411 -2.72745 D22 1.51612 0.00001 0.00000 0.03529 0.03542 1.55154 D23 1.16615 0.00003 0.00000 0.01090 0.01115 1.17730 D24 -0.99791 0.00001 0.00000 0.01176 0.01278 -0.98513 D25 -3.00342 0.00004 0.00000 0.01394 0.01409 -2.98933 D26 2.95692 -0.00006 0.00000 -0.00196 -0.00209 2.95483 D27 0.79287 -0.00009 0.00000 -0.00110 -0.00047 0.79240 D28 -1.21264 -0.00006 0.00000 0.00108 0.00085 -1.21179 D29 1.15745 -0.00006 0.00000 0.01399 0.01367 1.17112 D30 -1.81275 0.00000 0.00000 0.02158 0.02119 -1.79156 D31 2.95269 -0.00002 0.00000 0.01333 0.01349 2.96618 D32 -0.01751 0.00004 0.00000 0.02092 0.02101 0.00351 D33 -0.61021 -0.00003 0.00000 -0.02300 -0.02272 -0.63293 D34 2.70278 0.00002 0.00000 -0.01541 -0.01520 2.68758 D35 -1.00936 0.00002 0.00000 -0.02604 -0.02593 -1.03528 D36 1.32086 0.00001 0.00000 -0.02426 -0.02405 1.29681 D37 -3.02160 0.00004 0.00000 -0.02044 -0.01987 -3.04147 D38 -3.13995 -0.00002 0.00000 -0.02747 -0.02754 3.11570 D39 -0.80973 -0.00003 0.00000 -0.02570 -0.02566 -0.83539 D40 1.13099 0.00000 0.00000 -0.02187 -0.02148 1.10952 D41 1.11168 -0.00002 0.00000 -0.02870 -0.02848 1.08320 D42 -2.84128 -0.00003 0.00000 -0.02693 -0.02661 -2.86789 D43 -0.90056 0.00001 0.00000 -0.02310 -0.02242 -0.92298 D44 2.73530 0.00004 0.00000 0.04445 0.04408 2.77938 D45 -1.54302 0.00003 0.00000 0.04506 0.04491 -1.49811 D46 0.57416 0.00002 0.00000 0.03980 0.03995 0.61412 D47 0.98192 0.00000 0.00000 0.01415 0.01380 0.99572 D48 2.98678 -0.00001 0.00000 0.01476 0.01464 3.00142 D49 -1.17922 -0.00002 0.00000 0.00949 0.00968 -1.16954 D50 -0.80437 0.00002 0.00000 0.01085 0.01071 -0.79366 D51 1.20048 0.00002 0.00000 0.01146 0.01155 1.21204 D52 -2.96551 0.00001 0.00000 0.00619 0.00659 -2.95892 D53 -0.00897 0.00003 0.00000 0.02969 0.02942 0.02045 D54 -1.80489 0.00004 0.00000 -0.02047 -0.02039 -1.82528 D55 1.92606 0.00000 0.00000 0.02733 0.02702 1.95308 D56 1.80756 -0.00008 0.00000 -0.01980 -0.02011 1.78745 D57 0.01164 -0.00007 0.00000 -0.06995 -0.06992 -0.05828 D58 -2.54059 -0.00011 0.00000 -0.02215 -0.02251 -2.56310 D59 -1.94098 -0.00002 0.00000 0.02500 0.02497 -1.91601 D60 2.54629 -0.00001 0.00000 -0.02515 -0.02484 2.52145 D61 -0.00594 -0.00006 0.00000 0.02264 0.02257 0.01663 D62 -1.96282 -0.00018 0.00000 0.01198 0.01235 -1.95047 D63 2.69373 0.00013 0.00000 0.05722 0.05719 2.75091 D64 0.02667 0.00005 0.00000 0.01831 0.01834 0.04501 D65 1.97795 -0.00017 0.00000 -0.05925 -0.05956 1.91839 D66 -0.01722 0.00003 0.00000 -0.05433 -0.05432 -0.07154 D67 -2.69956 0.00001 0.00000 -0.01417 -0.01413 -2.71369 D68 -1.72590 -0.00003 0.00000 0.02994 0.03015 -1.69576 D69 2.52673 -0.00001 0.00000 0.03387 0.03379 2.56052 D70 0.45723 -0.00001 0.00000 0.03538 0.03555 0.49278 D71 0.01423 -0.00003 0.00000 -0.04229 -0.04256 -0.02833 D72 2.17349 0.00001 0.00000 -0.04697 -0.04756 2.12593 D73 -2.08194 -0.00002 0.00000 -0.04807 -0.04844 -2.13038 D74 -2.13897 -0.00008 0.00000 -0.05162 -0.05178 -2.19075 D75 0.02030 -0.00004 0.00000 -0.05630 -0.05679 -0.03649 D76 2.04805 -0.00007 0.00000 -0.05740 -0.05766 1.99038 D77 2.11613 -0.00006 0.00000 -0.05081 -0.05072 2.06540 D78 -2.00780 -0.00003 0.00000 -0.05549 -0.05572 -2.06352 D79 0.01995 -0.00005 0.00000 -0.05658 -0.05660 -0.03665 D80 -0.50987 0.00004 0.00000 -0.01057 -0.01081 -0.52068 D81 1.21210 -0.00003 0.00000 -0.02355 -0.02257 1.18953 D82 1.69471 0.00009 0.00000 0.07473 0.07355 1.76826 D83 -0.49246 0.00004 0.00000 0.07777 0.07690 -0.41556 D84 -2.56072 0.00006 0.00000 0.07733 0.07673 -2.48400 D85 0.52579 -0.00002 0.00000 -0.04193 -0.04125 0.48455 D86 -1.16112 -0.00007 0.00000 -0.12354 -0.12395 -1.28507 D87 0.03295 0.00000 0.00000 0.06418 0.06424 0.09719 D88 -2.01220 0.00004 0.00000 0.06874 0.06916 -1.94305 D89 2.06141 0.00006 0.00000 0.06485 0.06476 2.12617 D90 -0.03649 -0.00003 0.00000 -0.05068 -0.05077 -0.08726 D91 2.00978 0.00003 0.00000 -0.05609 -0.05578 1.95400 D92 -2.06463 0.00001 0.00000 -0.05140 -0.05133 -2.11596 D93 0.45850 0.00010 0.00000 0.00123 -0.00017 0.45833 D94 1.54113 0.00009 0.00000 0.06301 0.06301 1.60414 D95 -1.56390 0.00012 0.00000 0.00531 0.00441 -1.55949 D96 -0.48127 0.00011 0.00000 0.06709 0.06759 -0.41368 D97 2.58924 0.00007 0.00000 0.00281 0.00211 2.59135 D98 -2.61132 0.00006 0.00000 0.06459 0.06529 -2.54603 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.162882 0.001800 NO RMS Displacement 0.028275 0.001200 NO Predicted change in Energy=-1.968090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028513 -0.649807 -0.799659 2 6 0 -1.151100 -1.352760 0.016096 3 6 0 -1.071834 1.353734 0.101531 4 6 0 -1.994563 0.755504 -0.752910 5 6 0 0.646862 -0.670209 -0.987760 6 1 0 0.392858 -1.371678 -1.757632 7 6 0 0.654605 0.730249 -0.949131 8 1 0 0.448017 1.461005 -1.709940 9 1 0 -0.889669 2.427849 0.058475 10 1 0 -1.003101 -2.423081 -0.116608 11 6 0 -0.760617 0.715302 1.432684 12 1 0 0.216869 1.075216 1.810706 13 1 0 -1.516638 1.072508 2.163268 14 6 0 -0.784277 -0.823987 1.377494 15 1 0 0.193560 -1.241645 1.691811 16 1 0 -1.524727 -1.210685 2.108663 17 8 0 1.705290 1.161226 -0.105424 18 8 0 1.671868 -1.167171 -0.157734 19 6 0 2.310387 -0.023768 0.473606 20 1 0 2.084211 -0.045244 1.548158 21 1 0 3.374565 -0.032318 0.204497 22 1 0 -2.608282 -1.154762 -1.566286 23 1 0 -2.548675 1.339975 -1.479848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389048 0.000000 3 C 2.396154 2.709003 0.000000 4 C 1.406498 2.397411 1.392615 0.000000 5 C 2.682057 2.169394 2.869986 3.010804 0.000000 6 H 2.702194 2.351654 3.609665 3.351739 1.072044 7 C 3.020930 2.920815 2.114997 2.656545 1.401013 8 H 3.378955 3.667922 2.367040 2.716585 2.259017 9 H 3.391950 3.789875 1.090303 2.162377 3.612963 10 H 2.159289 1.088623 3.783733 3.389879 2.560047 11 C 2.907651 2.536943 1.508781 2.510191 3.123970 12 H 3.851162 3.314669 2.158612 3.400702 3.326082 13 H 3.465157 3.259737 2.127839 2.972036 4.200806 14 C 2.513654 1.505843 2.540323 2.915168 2.768796 15 H 3.390472 2.151389 3.296393 3.840982 2.777071 16 H 3.004450 2.130403 3.287847 3.503605 3.820438 17 O 4.207504 3.807080 2.791470 3.777931 2.291930 18 O 3.791115 2.834397 3.734980 4.182538 1.409450 19 C 4.564995 3.735964 3.670881 4.543589 2.306684 20 H 4.774122 3.811043 3.743059 4.751053 2.981179 21 H 5.530178 4.718125 4.658562 5.510429 3.044461 22 H 1.085739 2.160212 3.381543 2.165028 3.341474 23 H 2.166208 3.382586 2.163795 1.084936 3.807158 6 7 8 9 10 6 H 0.000000 7 C 2.267219 0.000000 8 H 2.833621 1.074947 0.000000 9 H 4.402218 2.506371 2.418983 0.000000 10 H 2.397313 3.658493 4.441910 4.855413 0.000000 11 C 3.982977 2.770581 3.448616 2.199528 3.508354 12 H 4.330277 2.815549 3.549255 2.474744 4.176236 13 H 4.999368 3.810310 4.360337 2.580736 4.204842 14 C 3.393321 3.146302 4.033854 3.510748 2.199393 15 H 3.457641 3.327988 4.352123 4.160091 2.469447 16 H 4.318714 4.226916 5.060768 4.224393 2.587244 17 O 3.296645 1.414752 2.060358 2.892232 4.492523 18 O 2.058485 2.293760 3.288534 4.419545 2.955412 19 C 3.236078 2.309619 3.231230 4.052544 4.133311 20 H 3.943139 2.980204 3.944758 4.144793 4.237576 21 H 3.812402 3.051319 3.802600 4.925183 4.998281 22 H 3.015047 3.818452 4.025398 4.292852 2.507350 23 H 4.010343 3.303699 3.007949 2.510420 4.290432 11 12 13 14 15 11 C 0.000000 12 H 1.108114 0.000000 13 H 1.110368 1.768998 0.000000 14 C 1.540459 2.190191 2.179560 0.000000 15 H 2.192542 2.320027 2.915879 1.108782 0.000000 16 H 2.179504 2.889165 2.283859 1.110139 1.768398 17 O 2.940293 2.427829 3.941530 3.512557 3.359936 18 O 3.462674 3.319650 4.535392 2.916736 2.368915 19 C 3.301079 2.716325 4.324685 3.321793 2.729140 20 H 2.947000 2.193475 3.820189 2.977212 2.242002 21 H 4.378025 3.711817 5.383427 4.393020 3.713942 22 H 3.988085 4.935418 4.479060 3.478828 4.298029 23 H 3.474220 4.306515 3.795910 3.995026 4.923823 16 17 18 19 20 16 H 0.000000 17 O 4.578335 0.000000 18 O 3.918758 2.329224 0.000000 19 C 4.334776 1.451078 1.453846 0.000000 20 H 3.833647 2.081702 2.082982 1.098307 0.000000 21 H 5.386785 2.075350 2.078047 1.097710 1.862955 22 H 3.831771 5.109288 4.505979 5.443676 5.740233 23 H 4.520149 4.474060 5.083970 5.411679 5.705373 21 22 23 21 H 0.000000 22 H 6.339559 0.000000 23 H 6.309119 2.496945 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 -2.045252 -0.628840 -0.731023 2 6 0 -1.135491 -1.351533 0.030228 3 6 0 -1.045644 1.352196 0.173319 4 6 0 -2.005700 0.774992 -0.654030 5 6 0 0.619537 -0.649280 -1.034193 6 1 0 0.330949 -1.332691 -1.808108 7 6 0 0.632546 0.749928 -0.964295 8 1 0 0.395418 1.498088 -1.698828 9 1 0 -0.862719 2.426716 0.146767 10 1 0 -0.996083 -2.418804 -0.132859 11 6 0 -0.679293 0.683227 1.475121 12 1 0 0.314427 1.032897 1.818877 13 1 0 -1.402372 1.024983 2.245366 14 6 0 -0.709273 -0.854373 1.386228 15 1 0 0.280058 -1.280630 1.648767 16 1 0 -1.418691 -1.256366 2.139579 17 8 0 1.719547 1.159959 -0.156938 18 8 0 1.677899 -1.166595 -0.260368 19 6 0 2.345850 -0.038840 0.368662 20 1 0 2.165896 -0.084326 1.451171 21 1 0 3.397486 -0.042997 0.054001 22 1 0 -2.658658 -1.115337 -1.483274 23 1 0 -2.588957 1.376697 -1.343122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002981 1.1008208 1.0259395 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 383.5714269768 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 -0.037962 -0.001852 0.009369 Ang= -4.49 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) = -0.534547839476E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 -0.000542533 0.000818699 -0.000445142 2 6 0.000963636 0.000309413 -0.000012914 3 6 0.000578305 0.000419310 -0.000165940 4 6 0.000280187 -0.000693114 -0.000283145 5 6 -0.000594973 -0.001186284 -0.000417189 6 1 0.000434209 0.000104114 -0.000716976 7 6 -0.000577356 0.000316221 0.000521963 8 1 -0.000147717 -0.000016946 0.000390718 9 1 -0.000039028 -0.000075503 -0.000071525 10 1 -0.000282167 -0.000306821 0.000196065 11 6 -0.000144837 0.000257188 0.000166654 12 1 -0.000092029 0.000297350 -0.000245856 13 1 0.000054469 -0.000029233 0.000117367 14 6 -0.000489757 -0.000302793 0.000507856 15 1 0.000074336 -0.000066692 0.000204669 16 1 -0.000070384 -0.000039111 -0.000052377 17 8 -0.000350430 0.000265727 0.000056649 18 8 0.000546607 0.000242970 0.000322576 19 6 0.000119179 -0.000154095 -0.000080381 20 1 0.000403783 -0.000082546 -0.000012745 21 1 -0.000023668 -0.000095251 -0.000076155 22 1 -0.000029743 0.000020187 0.000019175 23 1 -0.000070089 -0.000002790 0.000076655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186284 RMS 0.000360337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755482 RMS 0.000169259 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08729 0.00046 0.00090 0.00142 0.00275 Eigenvalues --- 0.00579 0.01039 0.01091 0.01174 0.01468 Eigenvalues --- 0.01593 0.01700 0.01844 0.02217 0.02226 Eigenvalues --- 0.02395 0.02427 0.02588 0.02687 0.03073 Eigenvalues --- 0.03128 0.03572 0.03710 0.03884 0.04089 Eigenvalues --- 0.04375 0.04448 0.04821 0.04955 0.05266 Eigenvalues --- 0.05506 0.05585 0.06161 0.07398 0.09084 Eigenvalues --- 0.10165 0.10279 0.10760 0.12954 0.14781 Eigenvalues --- 0.19306 0.19792 0.23083 0.23357 0.23695 Eigenvalues --- 0.24293 0.25801 0.26192 0.26289 0.26375 Eigenvalues --- 0.26571 0.26742 0.27464 0.27977 0.29213 Eigenvalues --- 0.31297 0.32298 0.32825 0.34634 0.42283 Eigenvalues --- 0.45244 0.49719 0.58022 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D60 1 -0.60861 -0.56845 0.14924 -0.14160 -0.13610 R7 D58 R1 D67 D63 1 0.13608 0.13112 0.12691 0.12189 -0.11129 RFO step: Lambda0=6.597027256D-06 Lambda=-1.70586006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01666682 RMS(Int)= 0.00029293 Iteration 2 RMS(Cart)= 0.00029520 RMS(Int)= 0.00015379 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62492 0.00071 0.00000 0.00255 0.00267 2.62759 R2 2.65790 -0.00046 0.00000 -0.00071 -0.00049 2.65741 R3 2.05175 -0.00001 0.00000 -0.00064 -0.00064 2.05111 R4 4.09956 0.00014 0.00000 -0.03977 -0.03991 4.05965 R5 2.05720 0.00024 0.00000 0.00167 0.00167 2.05887 R6 2.84563 0.00038 0.00000 0.00271 0.00268 2.84832 R7 2.63166 0.00018 0.00000 -0.00327 -0.00318 2.62848 R8 3.99677 -0.00076 0.00000 0.04828 0.04828 4.04505 R9 2.06037 -0.00008 0.00000 -0.00122 -0.00122 2.05915 R10 2.85118 0.00006 0.00000 -0.00174 -0.00194 2.84924 R11 2.05023 -0.00002 0.00000 0.00067 0.00067 2.05090 R12 2.02587 0.00034 0.00000 0.00234 0.00234 2.02821 R13 2.64753 0.00051 0.00000 0.00007 -0.00006 2.64747 R14 2.66347 0.00035 0.00000 0.00501 0.00496 2.66843 R15 2.03136 -0.00026 0.00000 -0.00257 -0.00257 2.02879 R16 2.67349 -0.00001 0.00000 -0.00416 -0.00394 2.66955 R17 2.09403 -0.00002 0.00000 0.00146 0.00110 2.09513 R18 2.09829 0.00003 0.00000 -0.00044 -0.00044 2.09785 R19 2.91105 0.00027 0.00000 0.00164 0.00131 2.91236 R20 4.14507 0.00026 0.00000 0.13176 0.13163 4.27669 R21 2.09529 0.00031 0.00000 -0.00020 -0.00014 2.09516 R22 2.09786 0.00003 0.00000 -0.00004 -0.00004 2.09782 R23 4.23677 0.00026 0.00000 0.04923 0.04960 4.28637 R24 2.74214 0.00024 0.00000 0.00187 0.00204 2.74418 R25 2.74737 -0.00007 0.00000 -0.00238 -0.00248 2.74489 R26 2.07550 0.00010 0.00000 -0.00150 -0.00133 2.07417 R27 2.07437 0.00000 0.00000 0.00080 0.00080 2.07517 A1 2.06108 -0.00006 0.00000 -0.00217 -0.00217 2.05891 A2 2.11368 0.00004 0.00000 0.00071 0.00070 2.11438 A3 2.09560 0.00002 0.00000 0.00122 0.00122 2.09682 A4 1.66347 -0.00008 0.00000 0.00495 0.00512 1.66858 A5 2.10813 0.00005 0.00000 -0.00154 -0.00156 2.10657 A6 2.10263 -0.00006 0.00000 -0.00400 -0.00423 2.09840 A7 1.71152 0.00005 0.00000 -0.00138 -0.00141 1.71011 A8 1.67697 0.00019 0.00000 0.01832 0.01816 1.69513 A9 2.00682 -0.00005 0.00000 -0.00279 -0.00280 2.00402 A10 1.68045 -0.00014 0.00000 -0.01040 -0.01021 1.67024 A11 2.10560 -0.00001 0.00000 0.00068 0.00070 2.10630 A12 2.09003 0.00005 0.00000 0.00676 0.00653 2.09656 A13 1.70562 0.00004 0.00000 0.00557 0.00560 1.71122 A14 1.71648 0.00006 0.00000 -0.01715 -0.01732 1.69916 A15 2.00120 -0.00002 0.00000 0.00221 0.00215 2.00335 A16 2.05511 0.00017 0.00000 0.00302 0.00300 2.05811 A17 2.09863 -0.00009 0.00000 -0.00143 -0.00142 2.09721 A18 2.11541 -0.00006 0.00000 -0.00078 -0.00078 2.11463 A19 1.50081 0.00053 0.00000 0.02946 0.02967 1.53048 A20 1.88213 -0.00050 0.00000 -0.00314 -0.00325 1.87888 A21 1.79188 0.00018 0.00000 -0.00053 -0.00057 1.79130 A22 2.31200 -0.00010 0.00000 -0.00927 -0.00948 2.30252 A23 1.94390 0.00017 0.00000 -0.00169 -0.00192 1.94197 A24 1.90943 -0.00014 0.00000 -0.00318 -0.00317 1.90625 A25 1.87954 0.00047 0.00000 0.00342 0.00332 1.88286 A26 1.56511 -0.00036 0.00000 -0.02927 -0.02913 1.53598 A27 1.79278 -0.00009 0.00000 -0.00199 -0.00193 1.79085 A28 2.29023 0.00002 0.00000 0.00979 0.00957 2.29980 A29 1.90187 -0.00001 0.00000 0.00381 0.00368 1.90555 A30 1.93663 -0.00004 0.00000 0.00343 0.00329 1.93992 A31 1.92356 -0.00012 0.00000 -0.00506 -0.00506 1.91851 A32 1.87962 0.00005 0.00000 0.00374 0.00380 1.88341 A33 1.96931 0.00004 0.00000 -0.00050 -0.00041 1.96890 A34 1.84592 0.00003 0.00000 0.00008 0.00011 1.84603 A35 1.92871 0.00004 0.00000 0.00162 0.00145 1.93016 A36 1.91195 -0.00004 0.00000 0.00024 0.00024 1.91218 A37 2.14625 0.00000 0.00000 0.00030 0.00014 2.14639 A38 1.96819 -0.00013 0.00000 0.00041 0.00045 1.96863 A39 1.91649 -0.00002 0.00000 0.00161 0.00157 1.91806 A40 1.88668 0.00009 0.00000 -0.00270 -0.00264 1.88404 A41 1.93125 0.00002 0.00000 -0.00076 -0.00091 1.93034 A42 1.91210 0.00001 0.00000 0.00037 0.00029 1.91239 A43 1.84450 0.00004 0.00000 0.00105 0.00124 1.84574 A44 2.12295 -0.00013 0.00000 0.02169 0.02119 2.14414 A45 1.87432 0.00004 0.00000 0.00056 0.00023 1.87455 A46 1.87321 0.00005 0.00000 0.00134 0.00128 1.87449 A47 1.86067 0.00006 0.00000 0.00126 0.00107 1.86173 A48 1.89705 -0.00026 0.00000 0.00001 0.00024 1.89730 A49 1.88893 0.00015 0.00000 -0.00018 -0.00015 1.88878 A50 1.89551 0.00022 0.00000 0.00242 0.00229 1.89780 A51 1.88935 -0.00022 0.00000 -0.00094 -0.00091 1.88844 A52 2.02566 0.00004 0.00000 -0.00229 -0.00229 2.02337 A53 1.10068 0.00006 0.00000 -0.02539 -0.02510 1.07558 A54 1.85712 -0.00006 0.00000 -0.04029 -0.04016 1.81697 A55 1.82015 0.00002 0.00000 -0.00644 -0.00737 1.81279 D1 -1.14533 -0.00010 0.00000 -0.01392 -0.01384 -1.15917 D2 -2.93727 -0.00012 0.00000 -0.01506 -0.01504 -2.95231 D3 0.60459 0.00007 0.00000 0.00989 0.00980 0.61439 D4 1.82494 -0.00007 0.00000 -0.01547 -0.01540 1.80954 D5 0.03301 -0.00009 0.00000 -0.01661 -0.01660 0.01641 D6 -2.70832 0.00009 0.00000 0.00834 0.00824 -2.70008 D7 0.01043 -0.00009 0.00000 -0.00861 -0.00865 0.00178 D8 2.97490 0.00001 0.00000 -0.00362 -0.00363 2.97127 D9 -2.96169 -0.00011 0.00000 -0.00703 -0.00706 -2.96874 D10 0.00278 -0.00002 0.00000 -0.00204 -0.00204 0.00075 D11 -1.33318 0.00007 0.00000 0.01722 0.01717 -1.31602 D12 0.99697 0.00006 0.00000 0.01774 0.01778 1.01475 D13 3.01227 -0.00022 0.00000 0.01266 0.01265 3.02492 D14 0.79899 0.00011 0.00000 0.01648 0.01644 0.81543 D15 3.12914 0.00010 0.00000 0.01700 0.01705 -3.13699 D16 -1.13875 -0.00018 0.00000 0.01192 0.01192 -1.12683 D17 2.82991 0.00011 0.00000 0.01721 0.01718 2.84709 D18 -1.12312 0.00010 0.00000 0.01774 0.01779 -1.10532 D19 0.89218 -0.00018 0.00000 0.01266 0.01266 0.90484 D20 -0.56502 -0.00001 0.00000 -0.01910 -0.01901 -0.58403 D21 -2.72745 0.00006 0.00000 -0.01960 -0.01933 -2.74678 D22 1.55154 -0.00002 0.00000 -0.02023 -0.02018 1.53136 D23 1.17730 0.00000 0.00000 -0.00283 -0.00273 1.17456 D24 -0.98513 0.00007 0.00000 -0.00333 -0.00305 -0.98818 D25 -2.98933 -0.00002 0.00000 -0.00395 -0.00390 -2.99323 D26 2.95483 0.00014 0.00000 0.00418 0.00415 2.95897 D27 0.79240 0.00021 0.00000 0.00367 0.00383 0.79623 D28 -1.21179 0.00013 0.00000 0.00305 0.00298 -1.20882 D29 1.17112 0.00004 0.00000 -0.01068 -0.01078 1.16034 D30 -1.79156 -0.00005 0.00000 -0.01566 -0.01579 -1.80734 D31 2.96618 0.00000 0.00000 -0.01047 -0.01041 2.95577 D32 0.00351 -0.00010 0.00000 -0.01545 -0.01542 -0.01191 D33 -0.63293 0.00005 0.00000 0.01423 0.01434 -0.61859 D34 2.68758 -0.00004 0.00000 0.00925 0.00934 2.69692 D35 -1.03528 0.00006 0.00000 0.01660 0.01663 -1.01866 D36 1.29681 0.00006 0.00000 0.01555 0.01560 1.31241 D37 -3.04147 -0.00007 0.00000 0.01188 0.01206 -3.02941 D38 3.11570 0.00009 0.00000 0.01708 0.01707 3.13277 D39 -0.83539 0.00009 0.00000 0.01603 0.01604 -0.81935 D40 1.10952 -0.00004 0.00000 0.01236 0.01250 1.12201 D41 1.08320 0.00009 0.00000 0.01735 0.01746 1.10066 D42 -2.86789 0.00009 0.00000 0.01630 0.01643 -2.85145 D43 -0.92298 -0.00004 0.00000 0.01263 0.01289 -0.91009 D44 2.77938 -0.00007 0.00000 -0.02578 -0.02590 2.75348 D45 -1.49811 -0.00007 0.00000 -0.02625 -0.02632 -1.52443 D46 0.61412 -0.00006 0.00000 -0.02370 -0.02368 0.59044 D47 0.99572 0.00005 0.00000 -0.00474 -0.00484 0.99088 D48 3.00142 0.00005 0.00000 -0.00521 -0.00526 2.99616 D49 -1.16954 0.00006 0.00000 -0.00266 -0.00262 -1.17215 D50 -0.79366 -0.00002 0.00000 -0.00296 -0.00298 -0.79664 D51 1.21204 -0.00001 0.00000 -0.00344 -0.00340 1.20863 D52 -2.95892 -0.00001 0.00000 -0.00089 -0.00076 -2.95968 D53 0.02045 -0.00010 0.00000 -0.01818 -0.01827 0.00218 D54 -1.82528 -0.00005 0.00000 0.01518 0.01525 -1.81004 D55 1.95308 0.00002 0.00000 -0.01702 -0.01713 1.93595 D56 1.78745 0.00013 0.00000 0.01663 0.01649 1.80394 D57 -0.05828 0.00017 0.00000 0.04999 0.05000 -0.00828 D58 -2.56310 0.00024 0.00000 0.01779 0.01763 -2.54547 D59 -1.91601 0.00001 0.00000 -0.01447 -0.01448 -1.93048 D60 2.52145 0.00006 0.00000 0.01889 0.01904 2.54049 D61 0.01663 0.00013 0.00000 -0.01331 -0.01334 0.00329 D62 -1.95047 0.00042 0.00000 -0.00447 -0.00433 -1.95480 D63 2.75091 -0.00028 0.00000 -0.03622 -0.03626 2.71466 D64 0.04501 -0.00012 0.00000 -0.00958 -0.00957 0.03543 D65 1.91839 0.00040 0.00000 0.03531 0.03518 1.95357 D66 -0.07154 -0.00008 0.00000 0.03087 0.03087 -0.04067 D67 -2.71369 -0.00005 0.00000 0.00315 0.00317 -2.71051 D68 -1.69576 -0.00001 0.00000 -0.02313 -0.02308 -1.71883 D69 2.56052 -0.00003 0.00000 -0.02507 -0.02509 2.53543 D70 0.49278 -0.00002 0.00000 -0.02625 -0.02620 0.46658 D71 -0.02833 0.00005 0.00000 0.02481 0.02472 -0.00361 D72 2.12593 -0.00005 0.00000 0.02664 0.02642 2.15235 D73 -2.13038 0.00002 0.00000 0.02770 0.02757 -2.10281 D74 -2.19075 0.00015 0.00000 0.03057 0.03054 -2.16021 D75 -0.03649 0.00005 0.00000 0.03240 0.03224 -0.00425 D76 1.99038 0.00012 0.00000 0.03346 0.03339 2.02377 D77 2.06540 0.00011 0.00000 0.02939 0.02943 2.09483 D78 -2.06352 0.00001 0.00000 0.03122 0.03112 -2.03240 D79 -0.03665 0.00008 0.00000 0.03228 0.03228 -0.00437 D80 -0.52068 -0.00002 0.00000 0.01117 0.01114 -0.50954 D81 1.18953 0.00004 0.00000 0.01708 0.01735 1.20688 D82 1.76826 -0.00018 0.00000 -0.04077 -0.04115 1.72711 D83 -0.41556 -0.00003 0.00000 -0.04191 -0.04220 -0.45776 D84 -2.48400 -0.00007 0.00000 -0.04257 -0.04279 -2.52679 D85 0.48455 -0.00001 0.00000 0.02069 0.02092 0.50546 D86 -1.28507 0.00006 0.00000 0.06732 0.06718 -1.21789 D87 0.09719 0.00002 0.00000 -0.03604 -0.03601 0.06118 D88 -1.94305 -0.00015 0.00000 -0.03955 -0.03939 -1.98243 D89 2.12617 -0.00013 0.00000 -0.03657 -0.03659 2.08958 D90 -0.08726 0.00006 0.00000 0.02807 0.02804 -0.05922 D91 1.95400 -0.00009 0.00000 0.02998 0.03005 1.98405 D92 -2.11596 -0.00004 0.00000 0.02810 0.02811 -2.08785 D93 0.45833 -0.00015 0.00000 -0.00186 -0.00227 0.45606 D94 1.60414 -0.00009 0.00000 -0.03582 -0.03587 1.56827 D95 -1.55949 -0.00021 0.00000 -0.00466 -0.00490 -1.56439 D96 -0.41368 -0.00015 0.00000 -0.03862 -0.03850 -0.45218 D97 2.59135 -0.00012 0.00000 -0.00371 -0.00390 2.58745 D98 -2.54603 -0.00007 0.00000 -0.03767 -0.03750 -2.58352 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.087005 0.001800 NO RMS Displacement 0.016645 0.001200 NO Predicted change in Energy=-8.872566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019656 -0.651992 -0.805001 2 6 0 -1.134761 -1.344827 0.013727 3 6 0 -1.096495 1.362910 0.107104 4 6 0 -2.000930 0.753270 -0.756049 5 6 0 0.644541 -0.676051 -0.987226 6 1 0 0.406888 -1.363695 -1.776280 7 6 0 0.658715 0.724008 -0.938355 8 1 0 0.441278 1.467763 -1.681415 9 1 0 -0.919908 2.437102 0.059377 10 1 0 -0.984679 -2.416721 -0.110949 11 6 0 -0.772046 0.727450 1.435350 12 1 0 0.209476 1.092743 1.799197 13 1 0 -1.519387 1.082682 2.175415 14 6 0 -0.791084 -0.812640 1.381392 15 1 0 0.182232 -1.226681 1.713757 16 1 0 -1.544356 -1.200588 2.098637 17 8 0 1.699172 1.148005 -0.082023 18 8 0 1.672141 -1.180477 -0.160457 19 6 0 2.323451 -0.043180 0.465802 20 1 0 2.130252 -0.076928 1.545740 21 1 0 3.380063 -0.045537 0.166704 22 1 0 -2.590340 -1.162954 -1.573979 23 1 0 -2.557475 1.331793 -1.486410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390458 0.000000 3 C 2.396663 2.709617 0.000000 4 C 1.406239 2.396834 1.390934 0.000000 5 C 2.670530 2.148275 2.895881 3.015779 0.000000 6 H 2.708878 2.362449 3.638911 3.364521 1.073284 7 C 3.014105 2.898809 2.140547 2.666047 1.400983 8 H 3.364173 3.642537 2.361046 2.707616 2.262555 9 H 3.391032 3.788302 1.089655 2.160745 3.637939 10 H 2.160360 1.089507 3.787567 3.390835 2.540108 11 C 2.911797 2.539075 1.507752 2.512579 3.137740 12 H 3.846424 3.307056 2.154468 3.395647 3.328974 13 H 3.484573 3.273168 2.129619 2.988959 4.216400 14 C 2.513069 1.507264 2.539706 2.912809 2.773090 15 H 3.394513 2.153725 3.304914 3.845301 2.795037 16 H 2.992990 2.129653 3.276936 3.489306 3.819550 17 O 4.194325 3.775521 2.810286 3.781651 2.293212 18 O 3.784719 2.817100 3.769052 4.193514 1.412075 19 C 4.565979 3.722618 3.715075 4.563718 2.308799 20 H 4.804000 3.822949 3.815063 4.801472 2.997032 21 H 5.519869 4.700552 4.693277 5.517667 3.035157 22 H 1.085399 2.161620 3.381953 2.165255 3.323524 23 H 2.165403 3.382133 2.162109 1.085292 3.812287 6 7 8 9 10 6 H 0.000000 7 C 2.263634 0.000000 8 H 2.833256 1.073588 0.000000 9 H 4.424486 2.534208 2.413048 0.000000 10 H 2.412187 3.639989 4.425939 4.857242 0.000000 11 C 4.009656 2.771563 3.425558 2.199562 3.510280 12 H 4.342475 2.798566 3.508423 2.471797 4.170252 13 H 5.031022 3.816849 4.343689 2.582915 4.214166 14 C 3.421943 3.137584 4.012449 3.510719 2.199463 15 H 3.499943 3.326547 4.342157 4.168331 2.471321 16 H 4.341537 4.216742 5.035041 4.216789 2.583504 17 O 3.293803 1.412667 2.059757 2.922557 4.462193 18 O 2.060417 2.293299 3.292646 4.455774 2.930775 19 C 3.231702 2.309021 3.230490 4.103212 4.112184 20 H 3.957469 2.996272 3.956417 4.222925 4.233443 21 H 3.788468 3.036295 3.787094 4.966363 4.974995 22 H 3.010748 3.810643 4.015336 4.291690 2.508094 23 H 4.017105 3.318681 3.008161 2.508544 4.291496 11 12 13 14 15 11 C 0.000000 12 H 1.108697 0.000000 13 H 1.110137 1.769352 0.000000 14 C 1.541153 2.192297 2.180170 0.000000 15 H 2.192437 2.321156 2.905475 1.108711 0.000000 16 H 2.180308 2.902578 2.284697 1.110118 1.769157 17 O 2.930223 2.400257 3.931846 3.491001 3.341417 18 O 3.487239 3.338736 4.556757 2.929178 2.394711 19 C 3.334066 2.745387 4.354049 3.336271 2.746431 20 H 3.013726 2.263129 3.880857 3.017033 2.268247 21 H 4.409873 3.743439 5.414093 4.411619 3.743607 22 H 3.991977 4.930057 4.499753 3.477681 4.301212 23 H 3.477020 4.302136 3.814269 3.992871 4.928778 16 17 18 19 20 16 H 0.000000 17 O 4.559785 0.000000 18 O 3.930619 2.329960 0.000000 19 C 4.354959 1.452157 1.452531 0.000000 20 H 3.882145 2.082283 2.082976 1.097602 0.000000 21 H 5.414463 2.076488 2.076564 1.098132 1.861384 22 H 3.818850 5.095722 4.490780 5.436905 5.761605 23 H 4.504657 4.486103 5.095028 5.433702 5.757882 21 22 23 21 H 0.000000 22 H 6.318569 0.000000 23 H 6.315392 2.496500 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 -2.025609 -0.696712 -0.704852 2 6 0 -1.098374 -1.354762 0.095510 3 6 0 -1.089174 1.354817 0.106513 4 6 0 -2.021947 0.709509 -0.698602 5 6 0 0.628543 -0.697221 -1.000155 6 1 0 0.365999 -1.410979 -1.757492 7 6 0 0.627719 0.703746 -0.993636 8 1 0 0.369882 1.422260 -1.748520 9 1 0 -0.927875 2.428934 0.019314 10 1 0 -0.940671 -2.428238 -0.003511 11 6 0 -0.700903 0.763419 1.437982 12 1 0 0.290659 1.150237 1.748445 13 1 0 -1.420420 1.132714 2.198456 14 6 0 -0.703447 -0.777715 1.430761 15 1 0 0.288075 -1.170869 1.733336 16 1 0 -1.420803 -1.151971 2.190824 17 8 0 1.698352 1.164785 -0.195629 18 8 0 1.696391 -1.165161 -0.203481 19 6 0 2.359796 -0.002398 0.360189 20 1 0 2.213051 -0.005554 1.447933 21 1 0 3.402707 -0.002284 0.016339 22 1 0 -2.622160 -1.236903 -1.433144 23 1 0 -2.616007 1.259562 -1.421369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998897 1.0980756 1.0234555 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 383.3786309140 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.025978 0.000878 -0.006754 Ang= 3.08 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) = -0.543180549789E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.000049690 -0.000016638 -0.000033140 2 6 0.000160154 -0.000043733 -0.000024290 3 6 0.000022190 -0.000090970 0.000096688 4 6 0.000051981 0.000014530 -0.000014147 5 6 -0.000198941 0.000092985 0.000135948 6 1 0.000033483 0.000015852 0.000010862 7 6 0.000063898 0.000036901 -0.000053736 8 1 -0.000026159 -0.000008359 -0.000010414 9 1 0.000021110 -0.000023308 -0.000021255 10 1 -0.000043694 -0.000014351 0.000027848 11 6 0.000046099 -0.000041320 -0.000031220 12 1 -0.000087146 -0.000023046 -0.000045109 13 1 0.000013614 -0.000006167 -0.000003127 14 6 -0.000006417 0.000096272 0.000007232 15 1 -0.000036536 0.000028597 -0.000002052 16 1 -0.000004192 0.000017231 -0.000006267 17 8 -0.000021708 0.000034906 -0.000006403 18 8 0.000006616 -0.000011195 -0.000039347 19 6 -0.000009883 -0.000010582 -0.000004949 20 1 0.000060113 -0.000058408 0.000024211 21 1 0.000005346 0.000006202 0.000002582 22 1 -0.000002166 -0.000001386 -0.000002196 23 1 0.000001927 0.000005986 -0.000007720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198941 RMS 0.000050144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082340 RMS 0.000019366 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08702 0.00043 0.00082 0.00138 0.00258 Eigenvalues --- 0.00589 0.01039 0.01089 0.01169 0.01477 Eigenvalues --- 0.01594 0.01703 0.01844 0.02216 0.02225 Eigenvalues --- 0.02396 0.02425 0.02584 0.02691 0.03077 Eigenvalues --- 0.03122 0.03585 0.03713 0.03888 0.04088 Eigenvalues --- 0.04375 0.04453 0.04823 0.04989 0.05270 Eigenvalues --- 0.05526 0.05611 0.06160 0.07396 0.09083 Eigenvalues --- 0.10161 0.10280 0.10758 0.12948 0.14768 Eigenvalues --- 0.19302 0.19795 0.23076 0.23348 0.23691 Eigenvalues --- 0.24291 0.25791 0.26192 0.26288 0.26369 Eigenvalues --- 0.26571 0.26741 0.27464 0.27981 0.29210 Eigenvalues --- 0.31264 0.32290 0.32817 0.34631 0.42285 Eigenvalues --- 0.45247 0.49719 0.58024 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.60407 -0.57142 0.14929 -0.14140 0.13644 D60 D58 R1 D67 D63 1 -0.13638 0.13410 0.12629 0.12009 -0.11456 RFO step: Lambda0=7.657340231D-08 Lambda=-3.44194886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356891 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62759 0.00002 0.00000 0.00027 0.00027 2.62786 R2 2.65741 -0.00001 0.00000 0.00015 0.00016 2.65756 R3 2.05111 0.00000 0.00000 -0.00006 -0.00006 2.05105 R4 4.05965 -0.00006 0.00000 -0.00470 -0.00470 4.05495 R5 2.05887 0.00000 0.00000 0.00007 0.00007 2.05894 R6 2.84832 0.00000 0.00000 0.00028 0.00028 2.84859 R7 2.62848 -0.00001 0.00000 -0.00039 -0.00039 2.62810 R8 4.04505 -0.00007 0.00000 0.00471 0.00472 4.04976 R9 2.05915 -0.00002 0.00000 -0.00008 -0.00008 2.05907 R10 2.84924 -0.00006 0.00000 -0.00064 -0.00064 2.84859 R11 2.05090 0.00001 0.00000 0.00007 0.00007 2.05098 R12 2.02821 -0.00003 0.00000 0.00017 0.00017 2.02838 R13 2.64747 -0.00003 0.00000 -0.00021 -0.00021 2.64726 R14 2.66843 -0.00001 0.00000 0.00020 0.00020 2.66863 R15 2.02879 0.00001 0.00000 -0.00019 -0.00019 2.02859 R16 2.66955 0.00000 0.00000 -0.00017 -0.00016 2.66939 R17 2.09513 -0.00006 0.00000 -0.00017 -0.00018 2.09496 R18 2.09785 -0.00001 0.00000 -0.00004 -0.00004 2.09781 R19 2.91236 -0.00008 0.00000 -0.00043 -0.00042 2.91194 R20 4.27669 0.00002 0.00000 0.02692 0.02691 4.30360 R21 2.09516 -0.00003 0.00000 -0.00028 -0.00027 2.09489 R22 2.09782 -0.00001 0.00000 0.00009 0.00009 2.09790 R23 4.28637 -0.00001 0.00000 -0.00402 -0.00402 4.28235 R24 2.74418 0.00003 0.00000 0.00029 0.00030 2.74448 R25 2.74489 -0.00002 0.00000 -0.00021 -0.00021 2.74468 R26 2.07417 0.00001 0.00000 -0.00012 -0.00011 2.07406 R27 2.07517 0.00000 0.00000 0.00011 0.00011 2.07528 A1 2.05891 -0.00003 0.00000 -0.00038 -0.00039 2.05852 A2 2.11438 0.00002 0.00000 0.00017 0.00017 2.11455 A3 2.09682 0.00002 0.00000 0.00012 0.00012 2.09694 A4 1.66858 -0.00002 0.00000 -0.00114 -0.00113 1.66745 A5 2.10657 -0.00001 0.00000 0.00000 0.00000 2.10657 A6 2.09840 0.00000 0.00000 -0.00060 -0.00060 2.09779 A7 1.71011 0.00004 0.00000 0.00170 0.00170 1.71181 A8 1.69513 -0.00001 0.00000 0.00204 0.00202 1.69715 A9 2.00402 0.00001 0.00000 -0.00041 -0.00042 2.00361 A10 1.67024 -0.00001 0.00000 0.00007 0.00008 1.67032 A11 2.10630 -0.00001 0.00000 -0.00023 -0.00024 2.10606 A12 2.09656 0.00001 0.00000 0.00107 0.00107 2.09763 A13 1.71122 -0.00003 0.00000 -0.00090 -0.00090 1.71032 A14 1.69916 0.00002 0.00000 -0.00201 -0.00202 1.69714 A15 2.00335 0.00001 0.00000 0.00032 0.00031 2.00367 A16 2.05811 0.00001 0.00000 0.00034 0.00034 2.05844 A17 2.09721 0.00000 0.00000 -0.00017 -0.00017 2.09704 A18 2.11463 -0.00001 0.00000 -0.00009 -0.00008 2.11454 A19 1.53048 -0.00002 0.00000 0.00138 0.00139 1.53187 A20 1.87888 0.00005 0.00000 0.00248 0.00247 1.88135 A21 1.79130 0.00000 0.00000 -0.00171 -0.00171 1.78959 A22 2.30252 0.00000 0.00000 -0.00084 -0.00085 2.30168 A23 1.94197 -0.00002 0.00000 -0.00097 -0.00097 1.94101 A24 1.90625 0.00000 0.00000 0.00026 0.00026 1.90651 A25 1.88286 -0.00004 0.00000 -0.00242 -0.00243 1.88043 A26 1.53598 0.00002 0.00000 -0.00183 -0.00182 1.53416 A27 1.79085 0.00000 0.00000 0.00197 0.00197 1.79282 A28 2.29980 0.00000 0.00000 0.00081 0.00080 2.30060 A29 1.90555 0.00001 0.00000 -0.00009 -0.00009 1.90546 A30 1.93992 0.00000 0.00000 0.00096 0.00096 1.94088 A31 1.91851 -0.00001 0.00000 -0.00050 -0.00051 1.91800 A32 1.88341 0.00000 0.00000 0.00047 0.00048 1.88389 A33 1.96890 0.00001 0.00000 -0.00022 -0.00022 1.96868 A34 1.84603 0.00000 0.00000 -0.00009 -0.00009 1.84594 A35 1.93016 0.00000 0.00000 0.00015 0.00015 1.93031 A36 1.91218 -0.00001 0.00000 0.00022 0.00021 1.91240 A37 2.14639 0.00001 0.00000 -0.00359 -0.00360 2.14279 A38 1.96863 0.00001 0.00000 0.00043 0.00043 1.96906 A39 1.91806 -0.00001 0.00000 0.00045 0.00043 1.91849 A40 1.88404 0.00000 0.00000 -0.00047 -0.00047 1.88358 A41 1.93034 0.00000 0.00000 -0.00029 -0.00028 1.93006 A42 1.91239 0.00000 0.00000 -0.00018 -0.00019 1.91220 A43 1.84574 0.00000 0.00000 0.00003 0.00004 1.84578 A44 2.14414 0.00001 0.00000 0.00628 0.00626 2.15040 A45 1.87455 -0.00001 0.00000 0.00017 0.00016 1.87472 A46 1.87449 0.00001 0.00000 -0.00017 -0.00017 1.87432 A47 1.86173 -0.00001 0.00000 0.00009 0.00009 1.86182 A48 1.89730 0.00002 0.00000 0.00102 0.00102 1.89832 A49 1.88878 -0.00001 0.00000 -0.00031 -0.00031 1.88848 A50 1.89780 -0.00001 0.00000 -0.00047 -0.00048 1.89733 A51 1.88844 0.00001 0.00000 0.00026 0.00026 1.88870 A52 2.02337 0.00000 0.00000 -0.00055 -0.00054 2.02283 A53 1.07558 -0.00003 0.00000 -0.00342 -0.00341 1.07217 A54 1.81697 -0.00003 0.00000 -0.00755 -0.00755 1.80942 A55 1.81279 0.00000 0.00000 0.00175 0.00171 1.81450 D1 -1.15917 0.00002 0.00000 -0.00025 -0.00024 -1.15941 D2 -2.95231 -0.00002 0.00000 -0.00154 -0.00154 -2.95385 D3 0.61439 -0.00001 0.00000 0.00132 0.00131 0.61570 D4 1.80954 0.00002 0.00000 -0.00087 -0.00086 1.80869 D5 0.01641 -0.00002 0.00000 -0.00216 -0.00217 0.01424 D6 -2.70008 -0.00001 0.00000 0.00070 0.00069 -2.69939 D7 0.00178 -0.00001 0.00000 -0.00203 -0.00203 -0.00025 D8 2.97127 0.00000 0.00000 -0.00149 -0.00150 2.96977 D9 -2.96874 -0.00001 0.00000 -0.00142 -0.00142 -2.97016 D10 0.00075 0.00000 0.00000 -0.00089 -0.00089 -0.00014 D11 -1.31602 0.00001 0.00000 0.00547 0.00547 -1.31055 D12 1.01475 0.00001 0.00000 0.00573 0.00573 1.02048 D13 3.02492 0.00003 0.00000 0.00622 0.00622 3.03114 D14 0.81543 0.00000 0.00000 0.00556 0.00556 0.82099 D15 -3.13699 0.00000 0.00000 0.00582 0.00582 -3.13117 D16 -1.12683 0.00002 0.00000 0.00632 0.00631 -1.12051 D17 2.84709 0.00002 0.00000 0.00594 0.00593 2.85303 D18 -1.10532 0.00002 0.00000 0.00619 0.00620 -1.09913 D19 0.90484 0.00004 0.00000 0.00669 0.00669 0.91153 D20 -0.58403 0.00000 0.00000 -0.00170 -0.00169 -0.58573 D21 -2.74678 0.00000 0.00000 -0.00197 -0.00196 -2.74874 D22 1.53136 0.00000 0.00000 -0.00198 -0.00198 1.52938 D23 1.17456 -0.00003 0.00000 -0.00194 -0.00193 1.17263 D24 -0.98818 -0.00003 0.00000 -0.00221 -0.00220 -0.99038 D25 -2.99323 -0.00003 0.00000 -0.00222 -0.00222 -2.99545 D26 2.95897 0.00001 0.00000 0.00090 0.00090 2.95987 D27 0.79623 0.00001 0.00000 0.00063 0.00063 0.79686 D28 -1.20882 0.00001 0.00000 0.00062 0.00061 -1.20821 D29 1.16034 0.00004 0.00000 0.00038 0.00037 1.16071 D30 -1.80734 0.00003 0.00000 -0.00015 -0.00016 -1.80750 D31 2.95577 0.00000 0.00000 -0.00070 -0.00070 2.95507 D32 -0.01191 -0.00001 0.00000 -0.00123 -0.00123 -0.01314 D33 -0.61859 0.00001 0.00000 0.00246 0.00247 -0.61612 D34 2.69692 0.00000 0.00000 0.00193 0.00194 2.69885 D35 -1.01866 -0.00003 0.00000 0.00524 0.00524 -1.01342 D36 1.31241 -0.00002 0.00000 0.00473 0.00473 1.31715 D37 -3.02941 -0.00002 0.00000 0.00540 0.00541 -3.02400 D38 3.13277 0.00000 0.00000 0.00565 0.00565 3.13841 D39 -0.81935 0.00000 0.00000 0.00514 0.00514 -0.81421 D40 1.12201 0.00000 0.00000 0.00581 0.00582 1.12783 D41 1.10066 -0.00001 0.00000 0.00596 0.00596 1.10662 D42 -2.85145 -0.00001 0.00000 0.00545 0.00546 -2.84600 D43 -0.91009 0.00000 0.00000 0.00612 0.00613 -0.90396 D44 2.75348 0.00000 0.00000 -0.00304 -0.00304 2.75044 D45 -1.52443 0.00000 0.00000 -0.00316 -0.00316 -1.52759 D46 0.59044 -0.00001 0.00000 -0.00270 -0.00270 0.58774 D47 0.99088 -0.00001 0.00000 -0.00216 -0.00215 0.98873 D48 2.99616 -0.00001 0.00000 -0.00227 -0.00227 2.99389 D49 -1.17215 -0.00002 0.00000 -0.00181 -0.00181 -1.17397 D50 -0.79664 0.00001 0.00000 -0.00021 -0.00020 -0.79685 D51 1.20863 0.00001 0.00000 -0.00032 -0.00032 1.20831 D52 -2.95968 0.00000 0.00000 0.00013 0.00014 -2.95954 D53 0.00218 0.00001 0.00000 -0.00630 -0.00630 -0.00412 D54 -1.81004 0.00002 0.00000 -0.00167 -0.00167 -1.81171 D55 1.93595 -0.00001 0.00000 -0.00525 -0.00526 1.93070 D56 1.80394 0.00002 0.00000 -0.00228 -0.00228 1.80166 D57 -0.00828 0.00003 0.00000 0.00235 0.00235 -0.00592 D58 -2.54547 0.00001 0.00000 -0.00123 -0.00123 -2.54671 D59 -1.93048 -0.00001 0.00000 -0.00566 -0.00566 -1.93614 D60 2.54049 0.00000 0.00000 -0.00103 -0.00103 2.53946 D61 0.00329 -0.00003 0.00000 -0.00462 -0.00462 -0.00132 D62 -1.95480 -0.00003 0.00000 -0.00059 -0.00058 -1.95538 D63 2.71466 0.00000 0.00000 -0.00120 -0.00120 2.71346 D64 0.03543 0.00003 0.00000 0.00150 0.00150 0.03693 D65 1.95357 -0.00002 0.00000 0.00401 0.00400 1.95757 D66 -0.04067 0.00002 0.00000 0.00584 0.00584 -0.03483 D67 -2.71051 0.00000 0.00000 0.00301 0.00301 -2.70750 D68 -1.71883 -0.00001 0.00000 -0.00439 -0.00439 -1.72322 D69 2.53543 0.00000 0.00000 -0.00465 -0.00464 2.53078 D70 0.46658 0.00000 0.00000 -0.00493 -0.00493 0.46165 D71 -0.00361 0.00000 0.00000 0.00230 0.00230 -0.00131 D72 2.15235 0.00000 0.00000 0.00299 0.00297 2.15532 D73 -2.10281 0.00000 0.00000 0.00275 0.00274 -2.10007 D74 -2.16021 0.00000 0.00000 0.00300 0.00301 -2.15720 D75 -0.00425 0.00000 0.00000 0.00369 0.00368 -0.00057 D76 2.02377 0.00000 0.00000 0.00345 0.00345 2.02722 D77 2.09483 0.00001 0.00000 0.00290 0.00291 2.09774 D78 -2.03240 0.00000 0.00000 0.00359 0.00358 -2.02882 D79 -0.00437 0.00000 0.00000 0.00335 0.00335 -0.00103 D80 -0.50954 0.00000 0.00000 0.00211 0.00211 -0.50743 D81 1.20688 0.00001 0.00000 0.00736 0.00737 1.21424 D82 1.72711 0.00001 0.00000 -0.00721 -0.00723 1.71988 D83 -0.45776 0.00000 0.00000 -0.00789 -0.00790 -0.46566 D84 -2.52679 0.00000 0.00000 -0.00753 -0.00754 -2.53433 D85 0.50546 -0.00001 0.00000 0.00432 0.00433 0.50979 D86 -1.21789 0.00003 0.00000 0.01446 0.01447 -1.20342 D87 0.06118 -0.00001 0.00000 -0.00480 -0.00480 0.05638 D88 -1.98243 0.00000 0.00000 -0.00482 -0.00481 -1.98724 D89 2.08958 0.00000 0.00000 -0.00461 -0.00461 2.08497 D90 -0.05922 -0.00001 0.00000 0.00207 0.00207 -0.05716 D91 1.98405 0.00000 0.00000 0.00307 0.00307 1.98712 D92 -2.08785 0.00000 0.00000 0.00225 0.00225 -2.08560 D93 0.45606 0.00002 0.00000 -0.00263 -0.00262 0.45343 D94 1.56827 -0.00002 0.00000 -0.00706 -0.00708 1.56119 D95 -1.56439 0.00003 0.00000 -0.00303 -0.00302 -1.56741 D96 -0.45218 -0.00001 0.00000 -0.00746 -0.00747 -0.45965 D97 2.58745 0.00002 0.00000 -0.00262 -0.00260 2.58485 D98 -2.58352 -0.00002 0.00000 -0.00704 -0.00706 -2.59058 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.020186 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-1.682762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018164 -0.654157 -0.805064 2 6 0 -1.131879 -1.344430 0.014571 3 6 0 -1.100350 1.363424 0.106878 4 6 0 -2.001753 0.751259 -0.757328 5 6 0 0.642730 -0.673250 -0.987769 6 1 0 0.404117 -1.357902 -1.779253 7 6 0 0.660308 0.726545 -0.935763 8 1 0 0.443965 1.473039 -1.676245 9 1 0 -0.925315 2.437762 0.057686 10 1 0 -0.980789 -2.416470 -0.107949 11 6 0 -0.774147 0.729780 1.435177 12 1 0 0.207236 1.096822 1.797350 13 1 0 -1.520944 1.084698 2.175907 14 6 0 -0.791105 -0.810152 1.382309 15 1 0 0.181959 -1.222371 1.717192 16 1 0 -1.545425 -1.198360 2.098382 17 8 0 1.699733 1.145870 -0.076027 18 8 0 1.670938 -1.182347 -0.164446 19 6 0 2.325006 -0.048292 0.464555 20 1 0 2.135921 -0.087610 1.544974 21 1 0 3.380689 -0.049697 0.161968 22 1 0 -2.587466 -1.166820 -1.573889 23 1 0 -2.558175 1.328112 -1.489158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390604 0.000000 3 C 2.396800 2.709610 0.000000 4 C 1.406322 2.396752 1.390729 0.000000 5 C 2.667227 2.145788 2.895620 3.012576 0.000000 6 H 2.704024 2.361625 3.636829 3.358735 1.073375 7 C 3.016228 2.898967 2.143043 2.668149 1.400871 8 H 3.368382 3.644211 2.361451 2.710519 2.262755 9 H 3.390962 3.788074 1.089615 2.160384 3.637325 10 H 2.160524 1.089545 3.787881 3.390953 2.539431 11 C 2.912308 2.539377 1.507411 2.512878 3.137944 12 H 3.845892 3.306243 2.153730 3.394912 3.328618 13 H 3.486693 3.274661 2.129664 2.991025 4.216718 14 C 2.512888 1.507411 2.539052 2.912339 2.773427 15 H 3.394876 2.154063 3.305111 3.845395 2.798331 16 H 2.991594 2.129465 3.275196 3.487739 3.819435 17 O 4.194562 3.771980 2.814472 3.784295 2.292973 18 O 3.781382 2.813201 3.772877 4.192731 1.412180 19 C 4.565318 3.719209 3.722088 4.566522 2.308651 20 H 4.806253 3.821026 3.827148 4.808808 2.997895 21 H 5.517983 4.696949 4.698899 5.518815 3.034326 22 H 1.085366 2.161824 3.382103 2.165376 3.319836 23 H 2.165407 3.382012 2.161905 1.085330 3.808232 6 7 8 9 10 6 H 0.000000 7 C 2.263191 0.000000 8 H 2.833095 1.073485 0.000000 9 H 4.421403 2.535627 2.410837 0.000000 10 H 2.414909 3.641019 4.429193 4.857374 0.000000 11 C 4.009898 2.771106 3.423036 2.199440 3.510388 12 H 4.342410 2.795047 3.501920 2.471280 4.169507 13 H 5.031446 3.816887 4.341746 2.583103 4.214966 14 C 3.424042 3.137116 4.011622 3.510212 2.199343 15 H 3.506116 3.326449 4.341577 4.168524 2.471638 16 H 4.343066 4.216225 5.034069 4.215491 2.582731 17 O 3.293702 1.412580 2.060264 2.928779 4.458305 18 O 2.059917 2.293507 3.292730 4.460388 2.925390 19 C 3.231032 2.309218 3.230447 4.112250 4.106617 20 H 3.957685 2.999056 3.959114 4.238006 4.227247 21 H 3.786782 3.034475 3.784455 4.973932 4.969603 22 H 3.004706 3.813144 4.021058 4.291596 2.508389 23 H 4.009240 3.320657 3.011453 2.508043 4.291594 11 12 13 14 15 11 C 0.000000 12 H 1.108603 0.000000 13 H 1.110115 1.769198 0.000000 14 C 1.540932 2.192144 2.180118 0.000000 15 H 2.191931 2.320715 2.903939 1.108569 0.000000 16 H 2.180008 2.903498 2.284504 1.110163 1.769107 17 O 2.928643 2.395725 3.930358 3.486695 3.335841 18 O 3.491913 3.344500 4.561234 2.931320 2.399837 19 C 3.339499 2.751832 4.359327 3.336593 2.745944 20 H 3.024678 2.277367 3.891664 3.019273 2.266122 21 H 4.414896 3.749638 5.419300 4.412640 3.745098 22 H 3.992454 4.929471 4.501974 3.477532 4.301629 23 H 3.477426 4.301410 3.816779 3.992497 4.928892 16 17 18 19 20 16 H 0.000000 17 O 4.555713 0.000000 18 O 3.932637 2.330073 0.000000 19 C 4.355718 1.452315 1.452421 0.000000 20 H 3.884885 2.083117 2.082492 1.097544 0.000000 21 H 5.416246 2.076447 2.076702 1.098193 1.861072 22 H 3.817383 5.096293 4.485618 5.434955 5.762150 23 H 4.503239 4.489981 5.093394 5.436630 5.765827 21 22 23 21 H 0.000000 22 H 6.315064 0.000000 23 H 6.316224 2.496542 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 -2.022860 -0.706726 -0.700297 2 6 0 -1.093234 -1.355092 0.105430 3 6 0 -1.095061 1.354503 0.096680 4 6 0 -2.023769 0.699587 -0.705014 5 6 0 0.627914 -0.700236 -0.996033 6 1 0 0.365416 -1.416803 -1.750857 7 6 0 0.628429 0.700635 -0.996330 8 1 0 0.370660 1.416286 -1.753805 9 1 0 -0.937058 2.428309 0.000565 10 1 0 -0.932743 -2.429039 0.016046 11 6 0 -0.704187 0.774890 1.432178 12 1 0 0.286520 1.167110 1.738225 13 1 0 -1.423738 1.148088 2.190679 14 6 0 -0.702193 -0.766034 1.436740 15 1 0 0.289764 -1.153594 1.744547 16 1 0 -1.420084 -1.136401 2.198267 17 8 0 1.697484 1.164372 -0.197924 18 8 0 1.696987 -1.165700 -0.199366 19 6 0 2.361463 -0.001085 0.358908 20 1 0 2.218884 -0.002353 1.447151 21 1 0 3.403296 -0.000932 0.011617 22 1 0 -2.617123 -1.254615 -1.424651 23 1 0 -2.618579 1.241912 -1.433041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000169 1.0978418 1.0232227 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 383.3666622481 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003315 0.000091 -0.000716 Ang= 0.39 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) = -0.543203534329E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000016236 0.000018583 0.000003267 2 6 -0.000016939 0.000055515 0.000006389 3 6 0.000060694 0.000074549 -0.000033408 4 6 -0.000014411 -0.000014777 -0.000013327 5 6 0.000008696 -0.000140550 -0.000008631 6 1 0.000025228 0.000010753 -0.000041699 7 6 -0.000032868 -0.000101101 0.000014252 8 1 -0.000026294 0.000007582 0.000042488 9 1 -0.000009862 0.000009449 0.000015040 10 1 0.000021165 0.000007178 -0.000023716 11 6 -0.000002578 0.000004638 0.000003892 12 1 0.000015372 -0.000017830 0.000013231 13 1 -0.000004342 -0.000003602 -0.000002065 14 6 -0.000017968 -0.000019295 0.000033567 15 1 -0.000000334 -0.000015595 -0.000024734 16 1 0.000002168 0.000001387 0.000001297 17 8 -0.000010239 0.000047250 -0.000003915 18 8 0.000029106 0.000049664 -0.000007078 19 6 -0.000005831 -0.000011560 0.000007577 20 1 0.000001733 0.000054477 0.000014659 21 1 -0.000002291 -0.000014751 -0.000002325 22 1 0.000000152 -0.000001513 -0.000000536 23 1 -0.000004118 -0.000000452 0.000005777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140550 RMS 0.000030886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053917 RMS 0.000013913 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08680 0.00026 0.00107 0.00131 0.00262 Eigenvalues --- 0.00592 0.01042 0.01095 0.01162 0.01484 Eigenvalues --- 0.01609 0.01703 0.01845 0.02216 0.02226 Eigenvalues --- 0.02405 0.02424 0.02586 0.02721 0.03078 Eigenvalues --- 0.03122 0.03592 0.03716 0.03894 0.04087 Eigenvalues --- 0.04376 0.04459 0.04827 0.05011 0.05273 Eigenvalues --- 0.05556 0.05650 0.06161 0.07396 0.09084 Eigenvalues --- 0.10161 0.10280 0.10759 0.12947 0.14767 Eigenvalues --- 0.19303 0.19801 0.23075 0.23347 0.23691 Eigenvalues --- 0.24291 0.25791 0.26192 0.26288 0.26370 Eigenvalues --- 0.26571 0.26742 0.27465 0.27983 0.29212 Eigenvalues --- 0.31262 0.32290 0.32816 0.34630 0.42289 Eigenvalues --- 0.45250 0.49718 0.58026 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D60 1 -0.60240 -0.57232 0.14937 -0.14133 -0.13705 R7 D58 R1 D67 D63 1 0.13652 0.13489 0.12596 0.12022 -0.11498 RFO step: Lambda0=5.197616247D-09 Lambda=-2.97622886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339682 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62786 0.00001 0.00000 0.00096 0.00097 2.62883 R2 2.65756 -0.00001 0.00000 -0.00001 0.00001 2.65757 R3 2.05105 0.00000 0.00000 -0.00021 -0.00021 2.05084 R4 4.05495 0.00000 0.00000 -0.01797 -0.01798 4.03698 R5 2.05894 0.00000 0.00000 0.00033 0.00033 2.05928 R6 2.84859 0.00001 0.00000 0.00057 0.00057 2.84916 R7 2.62810 0.00002 0.00000 -0.00086 -0.00085 2.62724 R8 4.04976 -0.00002 0.00000 0.01707 0.01707 4.06683 R9 2.05907 0.00001 0.00000 -0.00041 -0.00041 2.05866 R10 2.84859 0.00002 0.00000 -0.00047 -0.00047 2.84813 R11 2.05098 0.00000 0.00000 0.00021 0.00021 2.05119 R12 2.02838 0.00002 0.00000 0.00066 0.00066 2.02904 R13 2.64726 0.00001 0.00000 -0.00010 -0.00011 2.64715 R14 2.66863 0.00000 0.00000 0.00171 0.00171 2.67034 R15 2.02859 -0.00002 0.00000 -0.00073 -0.00073 2.02786 R16 2.66939 0.00001 0.00000 -0.00159 -0.00159 2.66780 R17 2.09496 0.00000 0.00000 0.00005 0.00006 2.09501 R18 2.09781 0.00000 0.00000 0.00001 0.00001 2.09783 R19 2.91194 0.00001 0.00000 -0.00002 -0.00002 2.91191 R20 4.30360 -0.00002 0.00000 -0.00493 -0.00492 4.29868 R21 2.09489 0.00001 0.00000 -0.00005 -0.00005 2.09484 R22 2.09790 0.00000 0.00000 -0.00006 -0.00006 2.09785 R23 4.28235 0.00002 0.00000 0.01341 0.01342 4.29576 R24 2.74448 0.00000 0.00000 0.00061 0.00060 2.74508 R25 2.74468 0.00001 0.00000 -0.00068 -0.00068 2.74399 R26 2.07406 0.00001 0.00000 -0.00009 -0.00009 2.07397 R27 2.07528 0.00000 0.00000 0.00006 0.00006 2.07535 A1 2.05852 0.00000 0.00000 -0.00064 -0.00064 2.05789 A2 2.11455 0.00000 0.00000 0.00012 0.00011 2.11466 A3 2.09694 0.00000 0.00000 0.00039 0.00039 2.09733 A4 1.66745 0.00002 0.00000 0.00531 0.00531 1.67276 A5 2.10657 0.00000 0.00000 -0.00048 -0.00048 2.10610 A6 2.09779 0.00000 0.00000 -0.00172 -0.00175 2.09604 A7 1.71181 -0.00003 0.00000 -0.00307 -0.00307 1.70874 A8 1.69715 0.00001 0.00000 0.00375 0.00376 1.70090 A9 2.00361 0.00000 0.00000 -0.00031 -0.00031 2.00329 A10 1.67032 -0.00001 0.00000 -0.00374 -0.00374 1.66658 A11 2.10606 0.00000 0.00000 0.00089 0.00089 2.10695 A12 2.09763 0.00000 0.00000 0.00119 0.00116 2.09879 A13 1.71032 0.00002 0.00000 0.00179 0.00179 1.71211 A14 1.69714 -0.00001 0.00000 -0.00426 -0.00426 1.69288 A15 2.00367 0.00000 0.00000 0.00051 0.00051 2.00418 A16 2.05844 0.00000 0.00000 0.00055 0.00056 2.05900 A17 2.09704 0.00000 0.00000 -0.00036 -0.00037 2.09667 A18 2.11454 0.00000 0.00000 -0.00014 -0.00014 2.11440 A19 1.53187 0.00004 0.00000 0.00724 0.00726 1.53913 A20 1.88135 -0.00005 0.00000 0.00021 0.00020 1.88155 A21 1.78959 0.00003 0.00000 0.00240 0.00240 1.79199 A22 2.30168 -0.00001 0.00000 -0.00294 -0.00296 2.29871 A23 1.94101 0.00002 0.00000 -0.00109 -0.00112 1.93989 A24 1.90651 -0.00002 0.00000 -0.00144 -0.00144 1.90507 A25 1.88043 0.00005 0.00000 -0.00014 -0.00015 1.88028 A26 1.53416 -0.00004 0.00000 -0.00722 -0.00720 1.52695 A27 1.79282 -0.00002 0.00000 -0.00280 -0.00281 1.79002 A28 2.30060 0.00001 0.00000 0.00300 0.00298 2.30357 A29 1.90546 0.00001 0.00000 0.00149 0.00149 1.90695 A30 1.94088 -0.00002 0.00000 0.00115 0.00112 1.94200 A31 1.91800 0.00000 0.00000 -0.00010 -0.00009 1.91791 A32 1.88389 0.00000 0.00000 0.00030 0.00029 1.88418 A33 1.96868 0.00000 0.00000 0.00019 0.00019 1.96887 A34 1.84594 0.00000 0.00000 -0.00012 -0.00012 1.84581 A35 1.93031 0.00000 0.00000 -0.00020 -0.00020 1.93011 A36 1.91240 0.00000 0.00000 -0.00008 -0.00008 1.91231 A37 2.14279 0.00001 0.00000 0.00515 0.00515 2.14793 A38 1.96906 0.00000 0.00000 -0.00026 -0.00026 1.96881 A39 1.91849 0.00000 0.00000 0.00028 0.00028 1.91877 A40 1.88358 0.00000 0.00000 -0.00035 -0.00035 1.88323 A41 1.93006 0.00000 0.00000 -0.00009 -0.00010 1.92996 A42 1.91220 0.00000 0.00000 0.00013 0.00013 1.91233 A43 1.84578 0.00000 0.00000 0.00033 0.00033 1.84611 A44 2.15040 -0.00001 0.00000 -0.00343 -0.00344 2.14696 A45 1.87472 -0.00001 0.00000 -0.00032 -0.00032 1.87440 A46 1.87432 0.00001 0.00000 0.00035 0.00035 1.87468 A47 1.86182 0.00000 0.00000 0.00007 0.00007 1.86188 A48 1.89832 -0.00002 0.00000 -0.00066 -0.00066 1.89765 A49 1.88848 0.00001 0.00000 -0.00001 -0.00001 1.88847 A50 1.89733 0.00002 0.00000 0.00106 0.00105 1.89838 A51 1.88870 -0.00002 0.00000 -0.00018 -0.00018 1.88852 A52 2.02283 0.00000 0.00000 -0.00025 -0.00025 2.02258 A53 1.07217 0.00000 0.00000 -0.00132 -0.00132 1.07085 A54 1.80942 0.00000 0.00000 -0.00049 -0.00049 1.80893 A55 1.81450 -0.00001 0.00000 -0.00341 -0.00341 1.81109 D1 -1.15941 -0.00001 0.00000 -0.00333 -0.00333 -1.16274 D2 -2.95385 0.00001 0.00000 -0.00292 -0.00293 -2.95678 D3 0.61570 0.00001 0.00000 0.00397 0.00397 0.61967 D4 1.80869 -0.00002 0.00000 -0.00417 -0.00417 1.80452 D5 0.01424 0.00001 0.00000 -0.00376 -0.00376 0.01048 D6 -2.69939 0.00001 0.00000 0.00313 0.00313 -2.69626 D7 -0.00025 0.00000 0.00000 -0.00184 -0.00184 -0.00209 D8 2.96977 0.00000 0.00000 -0.00154 -0.00153 2.96824 D9 -2.97016 0.00000 0.00000 -0.00098 -0.00099 -2.97115 D10 -0.00014 0.00000 0.00000 -0.00068 -0.00068 -0.00082 D11 -1.31055 0.00000 0.00000 -0.00297 -0.00296 -1.31351 D12 1.02048 0.00000 0.00000 -0.00315 -0.00314 1.01734 D13 3.03114 -0.00003 0.00000 -0.00358 -0.00358 3.02756 D14 0.82099 0.00000 0.00000 -0.00288 -0.00288 0.81811 D15 -3.13117 0.00000 0.00000 -0.00305 -0.00305 -3.13422 D16 -1.12051 -0.00003 0.00000 -0.00349 -0.00349 -1.12400 D17 2.85303 0.00000 0.00000 -0.00302 -0.00303 2.85000 D18 -1.09913 0.00000 0.00000 -0.00320 -0.00321 -1.10233 D19 0.91153 -0.00003 0.00000 -0.00363 -0.00364 0.90789 D20 -0.58573 -0.00001 0.00000 -0.00730 -0.00730 -0.59303 D21 -2.74874 0.00000 0.00000 -0.00720 -0.00720 -2.75594 D22 1.52938 -0.00001 0.00000 -0.00754 -0.00754 1.52184 D23 1.17263 0.00002 0.00000 0.00087 0.00087 1.17350 D24 -0.99038 0.00002 0.00000 0.00097 0.00097 -0.98941 D25 -2.99545 0.00002 0.00000 0.00063 0.00063 -2.99482 D26 2.95987 -0.00001 0.00000 -0.00078 -0.00078 2.95909 D27 0.79686 0.00000 0.00000 -0.00068 -0.00068 0.79618 D28 -1.20821 -0.00001 0.00000 -0.00102 -0.00102 -1.20923 D29 1.16071 -0.00002 0.00000 -0.00434 -0.00434 1.15637 D30 -1.80750 -0.00002 0.00000 -0.00463 -0.00463 -1.81213 D31 2.95507 0.00000 0.00000 -0.00437 -0.00437 2.95070 D32 -0.01314 0.00000 0.00000 -0.00466 -0.00466 -0.01780 D33 -0.61612 0.00000 0.00000 0.00272 0.00272 -0.61340 D34 2.69885 0.00000 0.00000 0.00243 0.00243 2.70129 D35 -1.01342 0.00000 0.00000 -0.00254 -0.00254 -1.01596 D36 1.31715 0.00001 0.00000 -0.00227 -0.00227 1.31488 D37 -3.02400 -0.00002 0.00000 -0.00287 -0.00286 -3.02687 D38 3.13841 0.00000 0.00000 -0.00297 -0.00297 3.13545 D39 -0.81421 0.00000 0.00000 -0.00269 -0.00269 -0.81690 D40 1.12783 -0.00002 0.00000 -0.00329 -0.00329 1.12454 D41 1.10662 0.00000 0.00000 -0.00294 -0.00293 1.10369 D42 -2.84600 0.00000 0.00000 -0.00267 -0.00266 -2.84866 D43 -0.90396 -0.00003 0.00000 -0.00327 -0.00326 -0.90722 D44 2.75044 0.00000 0.00000 -0.00630 -0.00631 2.74413 D45 -1.52759 0.00000 0.00000 -0.00634 -0.00634 -1.53393 D46 0.58774 0.00000 0.00000 -0.00611 -0.00612 0.58162 D47 0.98873 0.00002 0.00000 0.00046 0.00046 0.98919 D48 2.99389 0.00002 0.00000 0.00043 0.00043 2.99432 D49 -1.17397 0.00002 0.00000 0.00065 0.00065 -1.17332 D50 -0.79685 0.00000 0.00000 0.00047 0.00047 -0.79638 D51 1.20831 0.00000 0.00000 0.00043 0.00043 1.20875 D52 -2.95954 0.00000 0.00000 0.00066 0.00066 -2.95889 D53 -0.00412 0.00000 0.00000 0.00363 0.00363 -0.00049 D54 -1.81171 0.00001 0.00000 0.01259 0.01260 -1.79911 D55 1.93070 0.00001 0.00000 0.00101 0.00101 1.93171 D56 1.80166 0.00001 0.00000 0.01274 0.01273 1.81439 D57 -0.00592 0.00001 0.00000 0.02170 0.02170 0.01578 D58 -2.54671 0.00001 0.00000 0.01013 0.01011 -2.53660 D59 -1.93614 0.00000 0.00000 0.00143 0.00143 -1.93471 D60 2.53946 0.00001 0.00000 0.01039 0.01040 2.54986 D61 -0.00132 0.00001 0.00000 -0.00119 -0.00119 -0.00251 D62 -1.95538 0.00005 0.00000 -0.00122 -0.00121 -1.95659 D63 2.71346 -0.00001 0.00000 -0.00987 -0.00988 2.70359 D64 0.03693 -0.00001 0.00000 -0.00040 -0.00040 0.03653 D65 1.95757 0.00004 0.00000 0.00140 0.00139 1.95896 D66 -0.03483 -0.00001 0.00000 0.00231 0.00231 -0.03252 D67 -2.70750 -0.00002 0.00000 -0.00738 -0.00738 -2.71488 D68 -1.72322 0.00001 0.00000 -0.00423 -0.00424 -1.72745 D69 2.53078 0.00000 0.00000 -0.00447 -0.00447 2.52631 D70 0.46165 0.00000 0.00000 -0.00419 -0.00420 0.45746 D71 -0.00131 0.00000 0.00000 0.00798 0.00798 0.00668 D72 2.15532 0.00000 0.00000 0.00808 0.00809 2.16340 D73 -2.10007 0.00000 0.00000 0.00850 0.00850 -2.09157 D74 -2.15720 0.00000 0.00000 0.00811 0.00811 -2.14909 D75 -0.00057 0.00000 0.00000 0.00821 0.00821 0.00764 D76 2.02722 0.00000 0.00000 0.00863 0.00863 2.03585 D77 2.09774 0.00000 0.00000 0.00843 0.00843 2.10616 D78 -2.02882 0.00000 0.00000 0.00853 0.00853 -2.02029 D79 -0.00103 0.00000 0.00000 0.00895 0.00895 0.00792 D80 -0.50743 0.00000 0.00000 0.00168 0.00168 -0.50575 D81 1.21424 -0.00002 0.00000 -0.00220 -0.00220 1.21204 D82 1.71988 0.00001 0.00000 -0.00456 -0.00456 1.71532 D83 -0.46566 0.00001 0.00000 -0.00436 -0.00436 -0.47002 D84 -2.53433 0.00001 0.00000 -0.00466 -0.00465 -2.53898 D85 0.50979 0.00000 0.00000 0.00148 0.00148 0.51127 D86 -1.20342 -0.00002 0.00000 0.00052 0.00052 -1.20290 D87 0.05638 0.00001 0.00000 -0.00251 -0.00251 0.05388 D88 -1.98724 -0.00001 0.00000 -0.00344 -0.00344 -1.99068 D89 2.08497 -0.00001 0.00000 -0.00268 -0.00268 2.08229 D90 -0.05716 0.00000 0.00000 0.00178 0.00178 -0.05538 D91 1.98712 -0.00001 0.00000 0.00158 0.00158 1.98870 D92 -2.08560 -0.00001 0.00000 0.00184 0.00184 -2.08375 D93 0.45343 -0.00001 0.00000 0.00303 0.00303 0.45647 D94 1.56119 -0.00001 0.00000 0.00108 0.00108 1.56227 D95 -1.56741 -0.00001 0.00000 0.00274 0.00274 -1.56467 D96 -0.45965 -0.00001 0.00000 0.00079 0.00079 -0.45886 D97 2.58485 0.00000 0.00000 0.00232 0.00232 2.58717 D98 -2.59058 0.00000 0.00000 0.00037 0.00037 -2.59021 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012288 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-1.490600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017180 -0.652040 -0.806441 2 6 0 -1.127570 -1.341606 0.011056 3 6 0 -1.104779 1.366041 0.109861 4 6 0 -2.003882 0.753304 -0.755607 5 6 0 0.642004 -0.678399 -0.985155 6 1 0 0.410620 -1.363180 -1.779143 7 6 0 0.661151 0.721480 -0.937734 8 1 0 0.438370 1.467846 -1.675873 9 1 0 -0.928902 2.440025 0.060740 10 1 0 -0.976069 -2.413682 -0.112210 11 6 0 -0.773853 0.730484 1.435794 12 1 0 0.209271 1.096366 1.794490 13 1 0 -1.517278 1.084830 2.180193 14 6 0 -0.791861 -0.809361 1.381170 15 1 0 0.179462 -1.222644 1.719689 16 1 0 -1.549749 -1.197833 2.093272 17 8 0 1.698956 1.144177 -0.079077 18 8 0 1.670885 -1.184371 -0.159200 19 6 0 2.325476 -0.048266 0.464702 20 1 0 2.138552 -0.082822 1.545610 21 1 0 3.380669 -0.050561 0.160294 22 1 0 -2.585556 -1.164593 -1.575870 23 1 0 -2.561644 1.330260 -1.486501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391118 0.000000 3 C 2.396818 2.709545 0.000000 4 C 1.406326 2.396736 1.390276 0.000000 5 C 2.665312 2.136275 2.903454 3.017147 0.000000 6 H 2.710365 2.360362 3.648756 3.370008 1.073723 7 C 3.012847 2.890683 2.152074 2.671438 1.400812 8 H 3.358504 3.631930 2.362312 2.705930 2.263829 9 H 3.390755 3.787172 1.089398 2.160332 3.645025 10 H 2.160845 1.089722 3.788428 3.391189 2.528121 11 C 2.912877 2.539399 1.507164 2.513112 3.138565 12 H 3.844327 3.303254 2.153469 3.393927 3.326180 13 H 3.490932 3.277899 2.129674 2.994264 4.217926 14 C 2.512329 1.507712 2.539000 2.911483 2.769948 15 H 3.395903 2.154510 3.307887 3.846876 2.797558 16 H 2.987427 2.129443 3.271906 3.482713 3.814486 17 O 4.191076 3.765169 2.818839 3.784374 2.293449 18 O 3.782078 2.808035 3.779061 4.196927 1.413084 19 C 4.564976 3.715111 3.727309 4.568918 2.309379 20 H 4.808977 3.821903 3.831419 4.811908 2.999856 21 H 5.516623 4.691832 4.704099 5.520731 3.034225 22 H 1.085256 2.162265 3.382084 2.165526 3.316997 23 H 2.165280 3.382028 2.161506 1.085441 3.814369 6 7 8 9 10 6 H 0.000000 7 C 2.261977 0.000000 8 H 2.833045 1.073099 0.000000 9 H 4.432139 2.545313 2.414620 0.000000 10 H 2.409382 3.631971 4.417232 4.857017 0.000000 11 C 4.015249 2.773617 3.419891 2.199396 3.510411 12 H 4.342898 2.794600 3.497700 2.471184 4.166650 13 H 5.038441 3.820870 4.340565 2.583568 4.217536 14 C 3.426405 3.135608 4.005577 3.510104 2.199537 15 H 3.509275 3.327693 4.340001 4.170819 2.471776 16 H 4.343499 4.214124 5.026422 4.213152 2.582934 17 O 3.291941 1.411739 2.059999 2.933327 4.451429 18 O 2.060208 2.293021 3.294486 4.465816 2.918865 19 C 3.229631 2.308531 3.231381 4.116523 4.102221 20 H 3.959678 2.999435 3.958931 4.240149 4.228728 21 H 3.782271 3.032737 3.786052 4.978487 4.963845 22 H 3.009622 3.808620 4.010469 4.291417 2.508580 23 H 4.021767 3.325381 3.009132 2.508262 4.291832 11 12 13 14 15 11 C 0.000000 12 H 1.108633 0.000000 13 H 1.110123 1.769145 0.000000 14 C 1.540919 2.192007 2.180053 0.000000 15 H 2.191829 2.320408 2.900936 1.108542 0.000000 16 H 2.180069 2.906333 2.284549 1.110132 1.769280 17 O 2.929294 2.394097 3.930902 3.486087 3.338603 18 O 3.491048 3.339907 4.559212 2.928906 2.399173 19 C 3.339957 2.748972 4.358163 3.337210 2.749461 20 H 3.025827 2.274763 3.889884 3.023610 2.273221 21 H 4.415539 3.747506 5.418394 4.413199 3.748763 22 H 3.992956 4.927709 4.506565 3.476725 4.302256 23 H 3.477892 4.300881 3.820417 3.991697 4.930582 16 17 18 19 20 16 H 0.000000 17 O 4.556117 0.000000 18 O 3.930177 2.330095 0.000000 19 C 4.357880 1.452634 1.452060 0.000000 20 H 3.891882 2.082877 2.082906 1.097496 0.000000 21 H 5.418640 2.076742 2.076286 1.098226 1.860913 22 H 3.812689 5.091939 4.486048 5.434000 5.764638 23 H 4.497773 4.490900 5.098960 5.439804 5.769084 21 22 23 21 H 0.000000 22 H 6.312778 0.000000 23 H 6.318994 2.496567 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 -2.020011 -0.714750 -0.696765 2 6 0 -1.084999 -1.354592 0.110430 3 6 0 -1.103193 1.354825 0.091297 4 6 0 -2.028007 0.691515 -0.707206 5 6 0 0.629212 -0.709515 -0.989128 6 1 0 0.375666 -1.431770 -1.742085 7 6 0 0.627006 0.691227 -1.002995 8 1 0 0.360558 1.401163 -1.762296 9 1 0 -0.947510 2.428114 -0.011661 10 1 0 -0.921023 -2.428676 0.027067 11 6 0 -0.705518 0.782927 1.427834 12 1 0 0.285756 1.178694 1.727520 13 1 0 -1.422359 1.158487 2.187745 14 6 0 -0.700145 -0.757930 1.440497 15 1 0 0.291478 -1.141554 1.754156 16 1 0 -1.420418 -1.126023 2.200831 17 8 0 1.693257 1.166457 -0.209099 18 8 0 1.700648 -1.163526 -0.187439 19 6 0 2.362183 0.008389 0.357964 20 1 0 2.222084 0.018447 1.446435 21 1 0 3.403339 0.008394 0.008543 22 1 0 -2.612024 -1.268877 -1.418046 23 1 0 -2.625950 1.227576 -1.437469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005420 1.0977976 1.0230558 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 383.3692942900 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003416 -0.000109 -0.001308 Ang= 0.42 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) = -0.543121516381E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.000021137 0.000070118 -0.000055122 2 6 0.000098491 -0.000075262 -0.000005225 3 6 0.000112433 -0.000091678 0.000019677 4 6 -0.000012739 -0.000076128 -0.000055859 5 6 -0.000090288 -0.000009052 0.000056882 6 1 -0.000023114 -0.000012881 0.000030491 7 6 -0.000055914 0.000233155 0.000015771 8 1 0.000022994 0.000001593 -0.000069127 9 1 -0.000008418 0.000008387 -0.000004500 10 1 -0.000050331 -0.000018536 0.000020331 11 6 -0.000037372 0.000035911 0.000025458 12 1 0.000017226 0.000006888 0.000015100 13 1 -0.000006330 0.000002539 -0.000005081 14 6 -0.000002874 -0.000019132 0.000032504 15 1 -0.000011874 -0.000017158 -0.000029557 16 1 0.000008429 0.000003800 0.000016460 17 8 0.000065358 -0.000034335 -0.000007883 18 8 -0.000035143 -0.000042255 -0.000034651 19 6 0.000030010 0.000025743 0.000003243 20 1 -0.000032858 -0.000007110 0.000013006 21 1 0.000005143 0.000016289 0.000004211 22 1 -0.000009967 0.000000614 0.000010926 23 1 -0.000003998 -0.000001511 0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233155 RMS 0.000047264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090906 RMS 0.000020914 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08647 0.00064 0.00107 0.00144 0.00261 Eigenvalues --- 0.00590 0.01044 0.01098 0.01169 0.01478 Eigenvalues --- 0.01617 0.01706 0.01845 0.02215 0.02226 Eigenvalues --- 0.02404 0.02429 0.02585 0.02723 0.03080 Eigenvalues --- 0.03123 0.03598 0.03718 0.03900 0.04091 Eigenvalues --- 0.04377 0.04465 0.04830 0.05017 0.05276 Eigenvalues --- 0.05570 0.05706 0.06161 0.07395 0.09085 Eigenvalues --- 0.10160 0.10281 0.10759 0.12946 0.14766 Eigenvalues --- 0.19305 0.19806 0.23075 0.23347 0.23691 Eigenvalues --- 0.24291 0.25791 0.26192 0.26288 0.26370 Eigenvalues --- 0.26571 0.26742 0.27465 0.27985 0.29212 Eigenvalues --- 0.31263 0.32290 0.32816 0.34631 0.42294 Eigenvalues --- 0.45254 0.49719 0.58027 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D58 1 -0.59454 -0.58015 0.14924 -0.14118 0.13935 R7 D60 R1 D63 D67 1 0.13592 -0.13324 0.12625 -0.11894 0.11662 RFO step: Lambda0=1.430632280D-07 Lambda=-3.88404929D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299080 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00003 0.00000 -0.00094 -0.00093 2.62790 R2 2.65757 -0.00005 0.00000 0.00002 0.00003 2.65760 R3 2.05084 0.00000 0.00000 0.00019 0.00019 2.05103 R4 4.03698 -0.00006 0.00000 0.01703 0.01702 4.05400 R5 2.05928 0.00001 0.00000 -0.00029 -0.00029 2.05899 R6 2.84916 0.00002 0.00000 -0.00060 -0.00059 2.84857 R7 2.62724 0.00006 0.00000 0.00077 0.00078 2.62802 R8 4.06683 -0.00006 0.00000 -0.01582 -0.01583 4.05100 R9 2.05866 0.00001 0.00000 0.00035 0.00035 2.05902 R10 2.84813 0.00001 0.00000 0.00055 0.00055 2.84867 R11 2.05119 0.00000 0.00000 -0.00019 -0.00019 2.05100 R12 2.02904 -0.00001 0.00000 -0.00061 -0.00061 2.02843 R13 2.64715 0.00009 0.00000 0.00005 0.00004 2.64719 R14 2.67034 -0.00001 0.00000 -0.00139 -0.00140 2.66895 R15 2.02786 0.00004 0.00000 0.00065 0.00065 2.02851 R16 2.66780 0.00002 0.00000 0.00129 0.00129 2.66909 R17 2.09501 0.00002 0.00000 -0.00011 -0.00011 2.09490 R18 2.09783 0.00000 0.00000 0.00003 0.00003 2.09785 R19 2.91191 0.00003 0.00000 0.00003 0.00003 2.91194 R20 4.29868 0.00000 0.00000 -0.00636 -0.00635 4.29233 R21 2.09484 -0.00002 0.00000 0.00012 0.00012 2.09496 R22 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09782 R23 4.29576 0.00001 0.00000 -0.00366 -0.00365 4.29211 R24 2.74508 0.00001 0.00000 -0.00052 -0.00053 2.74455 R25 2.74399 0.00004 0.00000 0.00062 0.00062 2.74461 R26 2.07397 0.00003 0.00000 0.00015 0.00015 2.07412 R27 2.07535 0.00000 0.00000 -0.00006 -0.00006 2.07528 A1 2.05789 0.00000 0.00000 0.00067 0.00068 2.05856 A2 2.11466 0.00000 0.00000 -0.00014 -0.00014 2.11452 A3 2.09733 0.00000 0.00000 -0.00039 -0.00039 2.09694 A4 1.67276 -0.00004 0.00000 -0.00389 -0.00389 1.66888 A5 2.10610 -0.00001 0.00000 0.00029 0.00029 2.10639 A6 2.09604 0.00001 0.00000 0.00183 0.00180 2.09785 A7 1.70874 0.00004 0.00000 0.00232 0.00232 1.71106 A8 1.70090 0.00000 0.00000 -0.00436 -0.00436 1.69654 A9 2.00329 0.00000 0.00000 0.00039 0.00039 2.00368 A10 1.66658 -0.00001 0.00000 0.00255 0.00255 1.66913 A11 2.10695 0.00000 0.00000 -0.00060 -0.00060 2.10635 A12 2.09879 0.00000 0.00000 -0.00130 -0.00132 2.09747 A13 1.71211 -0.00002 0.00000 -0.00123 -0.00123 1.71088 A14 1.69288 0.00004 0.00000 0.00468 0.00469 1.69756 A15 2.00418 0.00000 0.00000 -0.00053 -0.00053 2.00365 A16 2.05900 0.00001 0.00000 -0.00057 -0.00057 2.05843 A17 2.09667 0.00000 0.00000 0.00033 0.00033 2.09700 A18 2.11440 0.00000 0.00000 0.00017 0.00016 2.11457 A19 1.53913 -0.00004 0.00000 -0.00680 -0.00678 1.53235 A20 1.88155 0.00006 0.00000 -0.00104 -0.00104 1.88051 A21 1.79199 -0.00002 0.00000 -0.00036 -0.00036 1.79163 A22 2.29871 0.00001 0.00000 0.00269 0.00267 2.30139 A23 1.93989 -0.00001 0.00000 0.00122 0.00120 1.94109 A24 1.90507 0.00000 0.00000 0.00095 0.00095 1.90602 A25 1.88028 -0.00007 0.00000 0.00102 0.00101 1.88129 A26 1.52695 0.00006 0.00000 0.00617 0.00618 1.53313 A27 1.79002 0.00003 0.00000 0.00128 0.00128 1.79130 A28 2.30357 -0.00001 0.00000 -0.00258 -0.00260 2.30097 A29 1.90695 -0.00002 0.00000 -0.00100 -0.00100 1.90595 A30 1.94200 0.00002 0.00000 -0.00119 -0.00121 1.94079 A31 1.91791 -0.00001 0.00000 0.00035 0.00036 1.91827 A32 1.88418 0.00001 0.00000 -0.00051 -0.00051 1.88367 A33 1.96887 0.00000 0.00000 0.00003 0.00003 1.96890 A34 1.84581 0.00000 0.00000 0.00015 0.00015 1.84596 A35 1.93011 0.00001 0.00000 0.00004 0.00003 1.93015 A36 1.91231 -0.00001 0.00000 -0.00007 -0.00006 1.91225 A37 2.14793 -0.00002 0.00000 -0.00147 -0.00148 2.14645 A38 1.96881 0.00000 0.00000 0.00006 0.00006 1.96887 A39 1.91877 -0.00001 0.00000 -0.00067 -0.00067 1.91810 A40 1.88323 0.00001 0.00000 0.00061 0.00061 1.88384 A41 1.92996 0.00001 0.00000 0.00018 0.00017 1.93013 A42 1.91233 0.00000 0.00000 -0.00001 -0.00001 1.91232 A43 1.84611 0.00000 0.00000 -0.00017 -0.00016 1.84595 A44 2.14696 -0.00001 0.00000 -0.00005 -0.00006 2.14690 A45 1.87440 0.00001 0.00000 0.00013 0.00012 1.87452 A46 1.87468 0.00000 0.00000 -0.00015 -0.00015 1.87452 A47 1.86188 0.00001 0.00000 -0.00011 -0.00012 1.86177 A48 1.89765 0.00002 0.00000 0.00024 0.00024 1.89790 A49 1.88847 -0.00002 0.00000 0.00011 0.00011 1.88858 A50 1.89838 -0.00003 0.00000 -0.00039 -0.00039 1.89799 A51 1.88852 0.00002 0.00000 -0.00004 -0.00004 1.88848 A52 2.02258 0.00001 0.00000 0.00017 0.00017 2.02275 A53 1.07085 0.00001 0.00000 0.00149 0.00149 1.07234 A54 1.80893 0.00000 0.00000 0.00359 0.00360 1.81252 A55 1.81109 0.00001 0.00000 0.00058 0.00058 1.81167 D1 -1.16274 0.00000 0.00000 0.00307 0.00307 -1.15967 D2 -2.95678 -0.00001 0.00000 0.00271 0.00270 -2.95407 D3 0.61967 -0.00001 0.00000 -0.00405 -0.00405 0.61562 D4 1.80452 0.00002 0.00000 0.00396 0.00396 1.80848 D5 0.01048 0.00000 0.00000 0.00360 0.00360 0.01408 D6 -2.69626 0.00000 0.00000 -0.00316 -0.00316 -2.69942 D7 -0.00209 0.00000 0.00000 0.00217 0.00217 0.00008 D8 2.96824 0.00002 0.00000 0.00172 0.00172 2.96996 D9 -2.97115 -0.00001 0.00000 0.00127 0.00126 -2.96989 D10 -0.00082 0.00000 0.00000 0.00081 0.00081 -0.00001 D11 -1.31351 0.00000 0.00000 -0.00069 -0.00069 -1.31420 D12 1.01734 0.00001 0.00000 -0.00085 -0.00084 1.01650 D13 3.02756 0.00002 0.00000 -0.00036 -0.00036 3.02720 D14 0.81811 -0.00001 0.00000 -0.00079 -0.00080 0.81731 D15 -3.13422 0.00000 0.00000 -0.00095 -0.00095 -3.13517 D16 -1.12400 0.00001 0.00000 -0.00046 -0.00046 -1.12447 D17 2.85000 0.00000 0.00000 -0.00085 -0.00086 2.84914 D18 -1.10233 0.00001 0.00000 -0.00101 -0.00102 -1.10335 D19 0.90789 0.00002 0.00000 -0.00052 -0.00053 0.90736 D20 -0.59303 0.00002 0.00000 0.00718 0.00718 -0.58585 D21 -2.75594 0.00002 0.00000 0.00741 0.00742 -2.74852 D22 1.52184 0.00001 0.00000 0.00763 0.00763 1.52947 D23 1.17350 -0.00003 0.00000 0.00034 0.00034 1.17384 D24 -0.98941 -0.00003 0.00000 0.00057 0.00058 -0.98883 D25 -2.99482 -0.00003 0.00000 0.00079 0.00079 -2.99403 D26 2.95909 0.00002 0.00000 0.00086 0.00085 2.95995 D27 0.79618 0.00002 0.00000 0.00109 0.00109 0.79727 D28 -1.20923 0.00002 0.00000 0.00130 0.00130 -1.20792 D29 1.15637 0.00004 0.00000 0.00390 0.00390 1.16027 D30 -1.81213 0.00003 0.00000 0.00434 0.00434 -1.80779 D31 2.95070 0.00001 0.00000 0.00391 0.00391 2.95461 D32 -0.01780 0.00000 0.00000 0.00435 0.00435 -0.01345 D33 -0.61340 0.00000 0.00000 -0.00290 -0.00289 -0.61629 D34 2.70129 -0.00001 0.00000 -0.00245 -0.00245 2.69883 D35 -1.01596 -0.00001 0.00000 -0.00130 -0.00131 -1.01726 D36 1.31488 -0.00001 0.00000 -0.00137 -0.00137 1.31351 D37 -3.02687 0.00003 0.00000 -0.00117 -0.00117 -3.02804 D38 3.13545 0.00000 0.00000 -0.00102 -0.00102 3.13443 D39 -0.81690 -0.00001 0.00000 -0.00108 -0.00108 -0.81798 D40 1.12454 0.00003 0.00000 -0.00088 -0.00088 1.12365 D41 1.10369 0.00000 0.00000 -0.00124 -0.00124 1.10245 D42 -2.84866 -0.00001 0.00000 -0.00131 -0.00131 -2.84996 D43 -0.90722 0.00003 0.00000 -0.00111 -0.00111 -0.90833 D44 2.74413 0.00000 0.00000 0.00641 0.00641 2.75054 D45 -1.53393 0.00000 0.00000 0.00649 0.00649 -1.52743 D46 0.58162 0.00000 0.00000 0.00608 0.00608 0.58770 D47 0.98919 -0.00002 0.00000 0.00083 0.00082 0.99001 D48 2.99432 -0.00001 0.00000 0.00091 0.00091 2.99523 D49 -1.17332 -0.00002 0.00000 0.00049 0.00049 -1.17283 D50 -0.79638 -0.00001 0.00000 -0.00001 -0.00001 -0.79639 D51 1.20875 -0.00001 0.00000 0.00007 0.00007 1.20882 D52 -2.95889 -0.00001 0.00000 -0.00035 -0.00035 -2.95923 D53 -0.00049 0.00000 0.00000 0.00088 0.00088 0.00039 D54 -1.79911 -0.00001 0.00000 -0.00769 -0.00768 -1.80678 D55 1.93171 -0.00001 0.00000 0.00239 0.00239 1.93409 D56 1.81439 0.00000 0.00000 -0.00852 -0.00852 1.80587 D57 0.01578 -0.00001 0.00000 -0.01708 -0.01708 -0.00131 D58 -2.53660 -0.00001 0.00000 -0.00700 -0.00702 -2.54361 D59 -1.93471 -0.00001 0.00000 0.00136 0.00136 -1.93334 D60 2.54986 -0.00002 0.00000 -0.00721 -0.00719 2.54267 D61 -0.00251 -0.00002 0.00000 0.00287 0.00287 0.00036 D62 -1.95659 -0.00004 0.00000 0.00050 0.00051 -1.95608 D63 2.70359 0.00002 0.00000 0.00782 0.00782 2.71141 D64 0.03653 0.00002 0.00000 -0.00046 -0.00047 0.03607 D65 1.95896 -0.00006 0.00000 -0.00274 -0.00275 1.95621 D66 -0.03252 0.00001 0.00000 -0.00411 -0.00411 -0.03663 D67 -2.71488 0.00002 0.00000 0.00426 0.00426 -2.71062 D68 -1.72745 0.00002 0.00000 0.00666 0.00665 -1.72080 D69 2.52631 0.00001 0.00000 0.00700 0.00700 2.53331 D70 0.45746 0.00001 0.00000 0.00697 0.00697 0.46443 D71 0.00668 -0.00001 0.00000 -0.00782 -0.00782 -0.00114 D72 2.16340 -0.00002 0.00000 -0.00852 -0.00852 2.15489 D73 -2.09157 -0.00002 0.00000 -0.00863 -0.00863 -2.10019 D74 -2.14909 0.00000 0.00000 -0.00833 -0.00833 -2.15742 D75 0.00764 -0.00001 0.00000 -0.00903 -0.00903 -0.00139 D76 2.03585 0.00000 0.00000 -0.00914 -0.00914 2.02672 D77 2.10616 -0.00001 0.00000 -0.00850 -0.00850 2.09767 D78 -2.02029 -0.00001 0.00000 -0.00920 -0.00920 -2.02949 D79 0.00792 -0.00001 0.00000 -0.00930 -0.00930 -0.00138 D80 -0.50575 0.00000 0.00000 -0.00303 -0.00303 -0.50878 D81 1.21204 0.00001 0.00000 -0.00397 -0.00397 1.20807 D82 1.71532 0.00000 0.00000 0.00743 0.00743 1.72275 D83 -0.47002 0.00001 0.00000 0.00771 0.00771 -0.46231 D84 -2.53898 0.00001 0.00000 0.00772 0.00772 -2.53126 D85 0.51127 0.00000 0.00000 -0.00340 -0.00340 0.50788 D86 -1.20290 0.00001 0.00000 -0.00749 -0.00749 -1.21040 D87 0.05388 0.00000 0.00000 0.00374 0.00374 0.05761 D88 -1.99068 0.00003 0.00000 0.00413 0.00413 -1.98655 D89 2.08229 0.00002 0.00000 0.00368 0.00369 2.08598 D90 -0.05538 -0.00001 0.00000 -0.00202 -0.00202 -0.05740 D91 1.98870 0.00000 0.00000 -0.00200 -0.00200 1.98670 D92 -2.08375 0.00000 0.00000 -0.00207 -0.00207 -2.08583 D93 0.45647 0.00001 0.00000 0.00016 0.00016 0.45662 D94 1.56227 0.00003 0.00000 0.00235 0.00235 1.56462 D95 -1.56467 0.00001 0.00000 0.00038 0.00038 -1.56429 D96 -0.45886 0.00002 0.00000 0.00256 0.00256 -0.45630 D97 2.58717 0.00000 0.00000 0.00062 0.00062 2.58779 D98 -2.59021 0.00001 0.00000 0.00280 0.00280 -2.58741 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013178 0.001800 NO RMS Displacement 0.002991 0.001200 NO Predicted change in Energy=-1.876619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018777 -0.652559 -0.805548 2 6 0 -1.133040 -1.344233 0.013531 3 6 0 -1.099276 1.363569 0.107837 4 6 0 -2.001342 0.752823 -0.756616 5 6 0 0.643391 -0.675741 -0.986294 6 1 0 0.406860 -1.362125 -1.776937 7 6 0 0.659734 0.724144 -0.937375 8 1 0 0.440822 1.469074 -1.678612 9 1 0 -0.922953 2.437704 0.059471 10 1 0 -0.983042 -2.416343 -0.109943 11 6 0 -0.773465 0.728456 1.435576 12 1 0 0.208195 1.094199 1.798227 13 1 0 -1.520066 1.083415 2.176518 14 6 0 -0.791793 -0.811427 1.381711 15 1 0 0.181112 -1.224798 1.715758 16 1 0 -1.546202 -1.199549 2.097669 17 8 0 1.699412 1.146917 -0.079902 18 8 0 1.671845 -1.181544 -0.160966 19 6 0 2.325055 -0.045238 0.464776 20 1 0 2.135697 -0.080550 1.545319 21 1 0 3.380843 -0.047273 0.162558 22 1 0 -2.588453 -1.164146 -1.574800 23 1 0 -2.557466 1.330677 -1.487901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390624 0.000000 3 C 2.396774 2.709654 0.000000 4 C 1.406342 2.396815 1.390688 0.000000 5 C 2.668397 2.145282 2.897032 3.014657 0.000000 6 H 2.707544 2.361649 3.640086 3.363555 1.073399 7 C 3.014483 2.897661 2.143699 2.667362 1.400834 8 H 3.363509 3.640754 2.361023 2.706891 2.262867 9 H 3.390990 3.788047 1.089585 2.160497 3.638763 10 H 2.160451 1.089570 3.787964 3.390979 2.538300 11 C 2.912154 2.539202 1.507453 2.512765 3.137627 12 H 3.845804 3.306055 2.153940 3.394969 3.328008 13 H 3.486407 3.274412 2.129552 2.990684 4.216461 14 C 2.512933 1.507398 2.539274 2.912445 2.772293 15 H 3.394695 2.153796 3.305216 3.845352 2.795756 16 H 2.991855 2.129617 3.275477 3.487959 3.818314 17 O 4.193996 3.773240 2.813332 3.782702 2.293209 18 O 3.783649 2.815012 3.772130 4.193910 1.412346 19 C 4.566337 3.721482 3.719971 4.565787 2.308924 20 H 4.807642 3.824645 3.823203 4.807131 2.998381 21 H 5.519012 4.698878 4.697333 5.518420 3.034547 22 H 1.085357 2.161817 3.382049 2.165385 3.321098 23 H 2.165413 3.382075 2.161892 1.085341 3.810880 6 7 8 9 10 6 H 0.000000 7 C 2.263035 0.000000 8 H 2.833109 1.073441 0.000000 9 H 4.424873 2.536708 2.412272 0.000000 10 H 2.412897 3.639507 4.425446 4.857374 0.000000 11 C 4.010478 2.772178 3.423620 2.199442 3.510315 12 H 4.342211 2.797203 3.504719 2.471391 4.169420 13 H 5.032247 3.817974 4.342331 2.583124 4.214807 14 C 3.423024 3.137366 4.010686 3.510324 2.199400 15 H 3.502676 3.326645 4.341215 4.168474 2.471481 16 H 4.342057 4.216425 5.032903 4.215721 2.582884 17 O 3.293312 1.412419 2.060026 2.926150 4.460188 18 O 2.060135 2.293213 3.293090 4.458758 2.928439 19 C 3.230934 2.308954 3.230725 4.108385 4.110467 20 H 3.958370 2.998294 3.958240 4.231393 4.233480 21 H 3.786165 3.034695 3.785887 4.970754 4.972951 22 H 3.008647 3.810861 4.015113 4.291626 2.508216 23 H 4.015215 3.319839 3.007533 2.508287 4.291589 11 12 13 14 15 11 C 0.000000 12 H 1.108575 0.000000 13 H 1.110136 1.769210 0.000000 14 C 1.540934 2.192002 2.180029 0.000000 15 H 2.192013 2.320621 2.904161 1.108606 0.000000 16 H 2.180067 2.903248 2.284474 1.110121 1.769211 17 O 2.930342 2.398724 3.931984 3.489631 3.339859 18 O 3.489496 3.340616 4.558745 2.930247 2.397134 19 C 3.337945 2.749092 4.357622 3.338046 2.748237 20 H 3.021548 2.271401 3.888165 3.021778 2.271289 21 H 4.413683 3.747542 5.417877 4.413746 3.746635 22 H 3.992304 4.929368 4.501706 3.477550 4.301388 23 H 3.477363 4.301562 3.816451 3.992604 4.928863 16 17 18 19 20 16 H 0.000000 17 O 4.558698 0.000000 18 O 3.931613 2.330034 0.000000 19 C 4.357224 1.452355 1.452387 0.000000 20 H 3.887625 2.082873 2.082968 1.097578 0.000000 21 H 5.417395 2.076556 2.076514 1.098193 1.861054 22 H 3.817665 5.095244 4.488804 5.436394 5.764279 23 H 4.503444 4.487453 5.095005 5.435540 5.763485 21 22 23 21 H 0.000000 22 H 6.316511 0.000000 23 H 6.315558 2.496528 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 -2.023865 -0.702087 -0.703051 2 6 0 -1.095119 -1.354855 0.100168 3 6 0 -1.093351 1.354798 0.101866 4 6 0 -2.023037 0.704254 -0.702180 5 6 0 0.628330 -0.699919 -0.996655 6 1 0 0.367655 -1.415654 -1.752933 7 6 0 0.628139 0.700915 -0.995565 8 1 0 0.368152 1.417455 -1.751379 9 1 0 -0.933514 2.428667 0.009920 10 1 0 -0.936263 -2.428705 0.006498 11 6 0 -0.703183 0.769299 1.435048 12 1 0 0.288014 1.158806 1.742865 13 1 0 -1.422375 1.140493 2.194903 14 6 0 -0.703327 -0.771634 1.433810 15 1 0 0.288259 -1.161813 1.739631 16 1 0 -1.421510 -1.143981 2.194033 17 8 0 1.697502 1.165000 -0.198058 18 8 0 1.697448 -1.165033 -0.199551 19 6 0 2.361432 -0.000370 0.359118 20 1 0 2.218502 -0.000999 1.447349 21 1 0 3.403404 -0.000229 0.012243 22 1 0 -2.618772 -1.246353 -1.429591 23 1 0 -2.617263 1.250174 -1.428011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000645 1.0977445 1.0231267 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 383.3625699198 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004845 0.000114 0.001525 Ang= -0.58 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) = -0.543296093508E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.000013513 -0.000007238 0.000000405 2 6 -0.000009428 -0.000004238 0.000000931 3 6 -0.000016917 -0.000002373 0.000007378 4 6 -0.000005686 -0.000007350 -0.000001956 5 6 0.000001496 -0.000002720 -0.000006922 6 1 0.000001005 -0.000003608 0.000006109 7 6 0.000025328 0.000019262 -0.000017683 8 1 0.000003094 0.000005116 -0.000013232 9 1 0.000001811 0.000003642 -0.000000652 10 1 0.000001479 0.000002783 -0.000004617 11 6 0.000000839 0.000014464 0.000010009 12 1 0.000004688 0.000002074 -0.000003533 13 1 0.000001348 0.000002728 0.000002034 14 6 0.000001934 -0.000013795 -0.000000481 15 1 -0.000000152 -0.000004428 0.000007903 16 1 -0.000002468 -0.000000169 0.000000172 17 8 0.000005085 -0.000002938 0.000017338 18 8 -0.000024383 -0.000004161 0.000005146 19 6 0.000007825 0.000006676 -0.000001509 20 1 -0.000007309 -0.000006525 -0.000009185 21 1 -0.000000111 0.000003292 -0.000001528 22 1 -0.000000949 -0.000000054 0.000001869 23 1 -0.000002043 -0.000000442 0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025328 RMS 0.000007990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019256 RMS 0.000004064 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08621 0.00066 0.00116 0.00147 0.00263 Eigenvalues --- 0.00591 0.01046 0.01103 0.01169 0.01491 Eigenvalues --- 0.01621 0.01708 0.01845 0.02214 0.02230 Eigenvalues --- 0.02410 0.02426 0.02588 0.02747 0.03079 Eigenvalues --- 0.03121 0.03602 0.03724 0.03903 0.04089 Eigenvalues --- 0.04380 0.04468 0.04833 0.05046 0.05278 Eigenvalues --- 0.05595 0.05738 0.06163 0.07396 0.09087 Eigenvalues --- 0.10161 0.10280 0.10761 0.12948 0.14769 Eigenvalues --- 0.19307 0.19817 0.23077 0.23349 0.23692 Eigenvalues --- 0.24293 0.25793 0.26192 0.26288 0.26371 Eigenvalues --- 0.26571 0.26743 0.27466 0.27989 0.29217 Eigenvalues --- 0.31274 0.32293 0.32818 0.34631 0.42303 Eigenvalues --- 0.45263 0.49724 0.58036 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D58 1 -0.59337 -0.57999 0.14894 -0.14087 0.14028 R7 D60 R1 D63 D67 1 0.13558 -0.13474 0.12605 -0.11855 0.11738 RFO step: Lambda0=1.825197118D-09 Lambda=-1.29284885D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052247 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 -0.00001 0.00000 0.00010 0.00010 2.62800 R2 2.65760 0.00000 0.00000 -0.00004 -0.00004 2.65756 R3 2.05103 0.00000 0.00000 -0.00003 -0.00003 2.05100 R4 4.05400 0.00000 0.00000 -0.00186 -0.00186 4.05214 R5 2.05899 0.00000 0.00000 0.00003 0.00003 2.05902 R6 2.84857 0.00000 0.00000 0.00008 0.00008 2.84865 R7 2.62802 0.00001 0.00000 -0.00008 -0.00008 2.62794 R8 4.05100 0.00002 0.00000 0.00200 0.00200 4.05300 R9 2.05902 0.00000 0.00000 -0.00002 -0.00002 2.05900 R10 2.84867 0.00001 0.00000 -0.00004 -0.00004 2.84864 R11 2.05100 0.00000 0.00000 0.00002 0.00002 2.05102 R12 2.02843 0.00000 0.00000 0.00007 0.00007 2.02850 R13 2.64719 0.00001 0.00000 0.00007 0.00007 2.64727 R14 2.66895 -0.00001 0.00000 0.00011 0.00011 2.66906 R15 2.02851 0.00001 0.00000 -0.00005 -0.00005 2.02846 R16 2.66909 0.00001 0.00000 -0.00012 -0.00012 2.66896 R17 2.09490 0.00000 0.00000 0.00006 0.00006 2.09497 R18 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09784 R19 2.91194 0.00001 0.00000 0.00008 0.00008 2.91202 R20 4.29233 0.00000 0.00000 -0.00235 -0.00235 4.28998 R21 2.09496 0.00000 0.00000 -0.00003 -0.00003 2.09493 R22 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R23 4.29211 0.00000 0.00000 0.00147 0.00147 4.29359 R24 2.74455 0.00000 0.00000 0.00003 0.00003 2.74458 R25 2.74461 0.00001 0.00000 -0.00004 -0.00004 2.74458 R26 2.07412 0.00000 0.00000 -0.00003 -0.00003 2.07409 R27 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 A1 2.05856 0.00000 0.00000 -0.00009 -0.00009 2.05848 A2 2.11452 0.00000 0.00000 0.00003 0.00003 2.11455 A3 2.09694 0.00000 0.00000 0.00006 0.00006 2.09699 A4 1.66888 0.00000 0.00000 0.00014 0.00014 1.66902 A5 2.10639 0.00000 0.00000 -0.00007 -0.00007 2.10631 A6 2.09785 0.00000 0.00000 -0.00026 -0.00026 2.09759 A7 1.71106 0.00000 0.00000 -0.00003 -0.00003 1.71103 A8 1.69654 0.00000 0.00000 0.00071 0.00071 1.69725 A9 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A10 1.66913 0.00000 0.00000 -0.00023 -0.00023 1.66890 A11 2.10635 0.00000 0.00000 0.00002 0.00002 2.10637 A12 2.09747 0.00000 0.00000 0.00027 0.00027 2.09774 A13 1.71088 0.00000 0.00000 -0.00002 -0.00002 1.71085 A14 1.69756 0.00000 0.00000 -0.00052 -0.00052 1.69705 A15 2.00365 0.00000 0.00000 0.00002 0.00002 2.00367 A16 2.05843 0.00000 0.00000 0.00009 0.00009 2.05852 A17 2.09700 0.00000 0.00000 -0.00003 -0.00003 2.09697 A18 2.11457 0.00000 0.00000 -0.00004 -0.00004 2.11453 A19 1.53235 0.00000 0.00000 0.00058 0.00058 1.53293 A20 1.88051 0.00001 0.00000 0.00063 0.00063 1.88114 A21 1.79163 -0.00001 0.00000 -0.00044 -0.00044 1.79119 A22 2.30139 0.00000 0.00000 -0.00025 -0.00025 2.30113 A23 1.94109 0.00000 0.00000 -0.00021 -0.00021 1.94088 A24 1.90602 0.00000 0.00000 -0.00006 -0.00006 1.90596 A25 1.88129 -0.00001 0.00000 -0.00067 -0.00067 1.88063 A26 1.53313 0.00001 0.00000 -0.00021 -0.00021 1.53293 A27 1.79130 0.00000 0.00000 -0.00007 -0.00007 1.79123 A28 2.30097 0.00000 0.00000 0.00025 0.00025 2.30122 A29 1.90595 0.00000 0.00000 0.00005 0.00005 1.90600 A30 1.94079 0.00000 0.00000 0.00027 0.00027 1.94106 A31 1.91827 0.00000 0.00000 -0.00007 -0.00007 1.91820 A32 1.88367 0.00000 0.00000 0.00010 0.00010 1.88377 A33 1.96890 0.00000 0.00000 -0.00003 -0.00003 1.96887 A34 1.84596 0.00000 0.00000 -0.00003 -0.00003 1.84594 A35 1.93015 0.00000 0.00000 -0.00002 -0.00002 1.93013 A36 1.91225 0.00000 0.00000 0.00004 0.00004 1.91229 A37 2.14645 0.00000 0.00000 0.00081 0.00081 2.14727 A38 1.96887 0.00000 0.00000 -0.00002 -0.00002 1.96885 A39 1.91810 0.00000 0.00000 0.00011 0.00011 1.91822 A40 1.88384 0.00000 0.00000 -0.00011 -0.00011 1.88372 A41 1.93013 0.00000 0.00000 0.00005 0.00005 1.93018 A42 1.91232 0.00000 0.00000 -0.00004 -0.00004 1.91228 A43 1.84595 0.00000 0.00000 0.00000 0.00000 1.84594 A44 2.14690 0.00000 0.00000 -0.00107 -0.00107 2.14583 A45 1.87452 0.00000 0.00000 0.00001 0.00001 1.87453 A46 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87452 A47 1.86177 0.00000 0.00000 0.00003 0.00003 1.86180 A48 1.89790 0.00000 0.00000 -0.00009 -0.00009 1.89781 A49 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88854 A50 1.89799 -0.00001 0.00000 -0.00009 -0.00009 1.89790 A51 1.88848 0.00000 0.00000 0.00009 0.00009 1.88857 A52 2.02275 0.00000 0.00000 0.00010 0.00010 2.02285 A53 1.07234 0.00000 0.00000 0.00016 0.00016 1.07250 A54 1.81252 0.00000 0.00000 -0.00017 -0.00017 1.81235 A55 1.81167 0.00001 0.00000 0.00044 0.00044 1.81211 D1 -1.15967 0.00000 0.00000 -0.00039 -0.00039 -1.16005 D2 -2.95407 0.00000 0.00000 -0.00043 -0.00043 -2.95450 D3 0.61562 0.00000 0.00000 0.00048 0.00048 0.61610 D4 1.80848 0.00000 0.00000 -0.00035 -0.00035 1.80813 D5 0.01408 0.00000 0.00000 -0.00039 -0.00039 0.01368 D6 -2.69942 0.00000 0.00000 0.00052 0.00052 -2.69890 D7 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D8 2.96996 0.00000 0.00000 0.00010 0.00010 2.97006 D9 -2.96989 0.00000 0.00000 -0.00004 -0.00004 -2.96992 D10 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D11 -1.31420 0.00000 0.00000 0.00004 0.00004 -1.31416 D12 1.01650 0.00000 0.00000 0.00016 0.00016 1.01666 D13 3.02720 0.00000 0.00000 0.00014 0.00014 3.02734 D14 0.81731 0.00000 0.00000 -0.00001 -0.00001 0.81730 D15 -3.13517 0.00000 0.00000 0.00011 0.00011 -3.13506 D16 -1.12447 0.00000 0.00000 0.00009 0.00009 -1.12438 D17 2.84914 0.00000 0.00000 0.00014 0.00014 2.84928 D18 -1.10335 0.00000 0.00000 0.00026 0.00026 -1.10309 D19 0.90736 0.00000 0.00000 0.00024 0.00024 0.90760 D20 -0.58585 0.00000 0.00000 -0.00144 -0.00144 -0.58729 D21 -2.74852 0.00000 0.00000 -0.00158 -0.00158 -2.75010 D22 1.52947 0.00000 0.00000 -0.00158 -0.00158 1.52789 D23 1.17384 0.00000 0.00000 -0.00089 -0.00089 1.17295 D24 -0.98883 0.00000 0.00000 -0.00103 -0.00103 -0.98987 D25 -2.99403 0.00000 0.00000 -0.00103 -0.00103 -2.99506 D26 2.95995 0.00000 0.00000 -0.00057 -0.00057 2.95938 D27 0.79727 0.00000 0.00000 -0.00071 -0.00071 0.79656 D28 -1.20792 0.00000 0.00000 -0.00071 -0.00071 -1.20863 D29 1.16027 0.00000 0.00000 -0.00029 -0.00029 1.15999 D30 -1.80779 0.00000 0.00000 -0.00040 -0.00040 -1.80818 D31 2.95461 0.00000 0.00000 -0.00045 -0.00045 2.95416 D32 -0.01345 0.00000 0.00000 -0.00056 -0.00056 -0.01401 D33 -0.61629 0.00000 0.00000 0.00040 0.00040 -0.61589 D34 2.69883 0.00000 0.00000 0.00029 0.00029 2.69913 D35 -1.01726 0.00000 0.00000 0.00011 0.00011 -1.01715 D36 1.31351 0.00000 0.00000 0.00013 0.00013 1.31364 D37 -3.02804 0.00001 0.00000 0.00035 0.00035 -3.02769 D38 3.13443 0.00000 0.00000 0.00015 0.00015 3.13458 D39 -0.81798 0.00000 0.00000 0.00017 0.00017 -0.81782 D40 1.12365 0.00001 0.00000 0.00039 0.00039 1.12404 D41 1.10245 0.00000 0.00000 0.00024 0.00024 1.10269 D42 -2.84996 0.00000 0.00000 0.00026 0.00026 -2.84970 D43 -0.90833 0.00001 0.00000 0.00048 0.00048 -0.90785 D44 2.75054 0.00000 0.00000 -0.00147 -0.00147 2.74907 D45 -1.52743 0.00000 0.00000 -0.00148 -0.00148 -1.52892 D46 0.58770 0.00000 0.00000 -0.00137 -0.00137 0.58632 D47 0.99001 0.00000 0.00000 -0.00095 -0.00095 0.98907 D48 2.99523 0.00000 0.00000 -0.00096 -0.00096 2.99427 D49 -1.17283 0.00000 0.00000 -0.00085 -0.00085 -1.17368 D50 -0.79639 0.00000 0.00000 -0.00067 -0.00067 -0.79706 D51 1.20882 0.00000 0.00000 -0.00068 -0.00068 1.20814 D52 -2.95923 0.00000 0.00000 -0.00057 -0.00057 -2.95981 D53 0.00039 0.00000 0.00000 -0.00010 -0.00010 0.00029 D54 -1.80678 0.00000 0.00000 0.00072 0.00072 -1.80606 D55 1.93409 -0.00001 0.00000 -0.00049 -0.00049 1.93361 D56 1.80587 0.00000 0.00000 0.00122 0.00122 1.80709 D57 -0.00131 0.00000 0.00000 0.00205 0.00205 0.00075 D58 -2.54361 0.00000 0.00000 0.00084 0.00084 -2.54277 D59 -1.93334 0.00000 0.00000 0.00012 0.00012 -1.93322 D60 2.54267 0.00000 0.00000 0.00095 0.00095 2.54362 D61 0.00036 0.00000 0.00000 -0.00026 -0.00026 0.00010 D62 -1.95608 -0.00001 0.00000 -0.00044 -0.00044 -1.95652 D63 2.71141 0.00000 0.00000 -0.00085 -0.00085 2.71055 D64 0.03607 0.00000 0.00000 0.00003 0.00003 0.03610 D65 1.95621 -0.00001 0.00000 -0.00039 -0.00039 1.95582 D66 -0.03663 0.00001 0.00000 0.00038 0.00038 -0.03625 D67 -2.71062 0.00000 0.00000 -0.00058 -0.00058 -2.71119 D68 -1.72080 0.00000 0.00000 -0.00104 -0.00104 -1.72183 D69 2.53331 0.00000 0.00000 -0.00111 -0.00111 2.53221 D70 0.46443 0.00000 0.00000 -0.00113 -0.00113 0.46329 D71 -0.00114 0.00000 0.00000 0.00177 0.00177 0.00063 D72 2.15489 0.00000 0.00000 0.00194 0.00195 2.15683 D73 -2.10019 0.00000 0.00000 0.00195 0.00195 -2.09824 D74 -2.15742 0.00000 0.00000 0.00189 0.00189 -2.15553 D75 -0.00139 0.00000 0.00000 0.00207 0.00207 0.00068 D76 2.02672 0.00000 0.00000 0.00208 0.00208 2.02879 D77 2.09767 0.00000 0.00000 0.00191 0.00191 2.09958 D78 -2.02949 0.00000 0.00000 0.00209 0.00209 -2.02740 D79 -0.00138 0.00000 0.00000 0.00209 0.00209 0.00071 D80 -0.50878 0.00000 0.00000 0.00038 0.00038 -0.50839 D81 1.20807 0.00001 0.00000 0.00101 0.00101 1.20908 D82 1.72275 0.00000 0.00000 -0.00111 -0.00111 1.72164 D83 -0.46231 0.00000 0.00000 -0.00120 -0.00120 -0.46352 D84 -2.53126 0.00000 0.00000 -0.00119 -0.00119 -2.53245 D85 0.50788 0.00000 0.00000 0.00051 0.00051 0.50839 D86 -1.21040 0.00000 0.00000 0.00091 0.00091 -1.20949 D87 0.05761 -0.00001 0.00000 -0.00035 -0.00035 0.05726 D88 -1.98655 0.00000 0.00000 -0.00021 -0.00021 -1.98675 D89 2.08598 0.00000 0.00000 -0.00025 -0.00025 2.08573 D90 -0.05740 0.00000 0.00000 0.00020 0.00020 -0.05721 D91 1.98670 0.00001 0.00000 0.00005 0.00005 1.98675 D92 -2.08583 0.00000 0.00000 0.00018 0.00018 -2.08565 D93 0.45662 0.00000 0.00000 0.00016 0.00016 0.45678 D94 1.56462 0.00001 0.00000 0.00037 0.00037 1.56498 D95 -1.56429 0.00000 0.00000 0.00023 0.00023 -1.56406 D96 -0.45630 0.00001 0.00000 0.00044 0.00044 -0.45586 D97 2.58779 0.00000 0.00000 0.00011 0.00011 2.58790 D98 -2.58741 0.00000 0.00000 0.00033 0.00033 -2.58708 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-6.372991D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018424 -0.652701 -0.805690 2 6 0 -1.132303 -1.344100 0.013295 3 6 0 -1.099881 1.363682 0.108113 4 6 0 -2.001608 0.752657 -0.756428 5 6 0 0.643107 -0.675657 -0.986265 6 1 0 0.407122 -1.361959 -1.777190 7 6 0 0.660060 0.724272 -0.937707 8 1 0 0.440858 1.469284 -1.678742 9 1 0 -0.923773 2.437841 0.059673 10 1 0 -0.982112 -2.416199 -0.110172 11 6 0 -0.773115 0.728551 1.435587 12 1 0 0.209073 1.093962 1.797244 13 1 0 -1.518813 1.083835 2.177266 14 6 0 -0.792031 -0.811368 1.381793 15 1 0 0.180311 -1.225174 1.716879 16 1 0 -1.547380 -1.199095 2.096988 17 8 0 1.699578 1.146852 -0.080050 18 8 0 1.671345 -1.181635 -0.160676 19 6 0 2.324906 -0.045408 0.464798 20 1 0 2.135435 -0.080466 1.545312 21 1 0 3.380688 -0.047729 0.162581 22 1 0 -2.587874 -1.164405 -1.575012 23 1 0 -2.558078 1.330415 -1.487538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390676 0.000000 3 C 2.396781 2.709636 0.000000 4 C 1.406322 2.396780 1.390645 0.000000 5 C 2.667748 2.144299 2.897339 3.014535 0.000000 6 H 2.707421 2.361353 3.640679 3.363857 1.073435 7 C 3.014591 2.897436 2.144756 2.667985 1.400874 8 H 3.363496 3.640461 2.361753 2.707371 2.263007 9 H 3.390954 3.787970 1.089577 2.160462 3.639089 10 H 2.160466 1.089586 3.788010 3.390968 2.537393 11 C 2.912383 2.539254 1.507433 2.512907 3.137332 12 H 3.845496 3.305436 2.153897 3.394825 3.326840 13 H 3.487578 3.275215 2.129604 2.991543 4.216354 14 C 2.512827 1.507440 2.539267 2.912256 2.772317 15 H 3.394925 2.153903 3.305934 3.845755 2.796988 16 H 2.990982 2.129576 3.274707 3.486781 3.818203 17 O 4.193862 3.772679 2.814141 3.783074 2.293228 18 O 3.782884 2.813735 3.772345 4.193684 1.412404 19 C 4.565901 3.720584 3.720474 4.565853 2.308949 20 H 4.807203 3.823866 3.823398 4.806997 2.998362 21 H 5.518510 4.697867 4.697930 5.518542 3.034550 22 H 1.085344 2.161874 3.382050 2.165391 3.320352 23 H 2.165386 3.382066 2.161839 1.085351 3.810930 6 7 8 9 10 6 H 0.000000 7 C 2.262978 0.000000 8 H 2.833155 1.073417 0.000000 9 H 4.425362 2.537639 2.412967 0.000000 10 H 2.412538 3.639245 4.425182 4.857361 0.000000 11 C 4.010627 2.772459 3.423661 2.199434 3.510342 12 H 4.341354 2.796429 3.503865 2.471539 4.168739 13 H 5.032779 3.818355 4.342543 2.582945 4.215527 14 C 3.423492 3.137968 4.011018 3.510373 2.199449 15 H 3.504094 3.328262 4.342606 4.169294 2.471414 16 H 4.342334 4.216813 5.032840 4.215073 2.583105 17 O 3.293154 1.412355 2.060134 2.927139 4.459563 18 O 2.060072 2.293242 3.293326 4.459126 2.927035 19 C 3.230745 2.308926 3.230896 4.109083 4.109453 20 H 3.958322 2.998285 3.958261 4.231754 4.232656 21 H 3.785764 3.034540 3.786079 4.971623 4.971727 22 H 3.008306 3.810819 4.015010 4.291574 2.508230 23 H 4.015618 3.320563 3.008233 2.508229 4.291611 11 12 13 14 15 11 C 0.000000 12 H 1.108609 0.000000 13 H 1.110127 1.769211 0.000000 14 C 1.540974 2.192051 2.180088 0.000000 15 H 2.192074 2.320706 2.903533 1.108588 0.000000 16 H 2.180082 2.903977 2.284520 1.110131 1.769204 17 O 2.930245 2.397631 3.931601 3.489946 3.341202 18 O 3.488876 3.339167 4.558009 2.929937 2.397977 19 C 3.337540 2.747785 4.356823 3.338093 2.749335 20 H 3.020962 2.270159 3.886964 3.021756 2.272070 21 H 4.413302 3.746295 5.417057 4.413752 3.747617 22 H 3.992535 4.929021 4.503007 3.477411 4.301522 23 H 3.477498 4.301492 3.817285 3.992396 4.929311 16 17 18 19 20 16 H 0.000000 17 O 4.559134 0.000000 18 O 3.931609 2.330054 0.000000 19 C 4.357710 1.452370 1.452368 0.000000 20 H 3.888291 2.082806 2.082870 1.097560 0.000000 21 H 5.417881 2.076542 2.076558 1.098188 1.861094 22 H 3.816729 5.095004 4.487939 5.435843 5.763766 23 H 4.502084 4.488024 5.094996 5.435811 5.763491 21 22 23 21 H 0.000000 22 H 6.315848 0.000000 23 H 6.315942 2.496531 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 -2.023453 -0.702531 -0.703046 2 6 0 -1.094285 -1.354770 0.100205 3 6 0 -1.094026 1.354865 0.101843 4 6 0 -2.023327 0.703790 -0.702143 5 6 0 0.628109 -0.700019 -0.996462 6 1 0 0.368016 -1.415870 -1.752882 7 6 0 0.628414 0.700855 -0.996085 8 1 0 0.368094 1.417285 -1.751853 9 1 0 -0.934483 2.428743 0.009583 10 1 0 -0.935160 -2.428618 0.006782 11 6 0 -0.702873 0.769687 1.434855 12 1 0 0.288787 1.158976 1.741578 13 1 0 -1.421161 1.141368 2.195313 14 6 0 -0.703492 -0.771287 1.434073 15 1 0 0.287609 -1.161730 1.741059 16 1 0 -1.422625 -1.143151 2.193648 17 8 0 1.697594 1.165011 -0.198489 18 8 0 1.697059 -1.165043 -0.198975 19 6 0 2.361301 -0.000286 0.359144 20 1 0 2.218254 -0.000421 1.447342 21 1 0 3.403271 -0.000438 0.012278 22 1 0 -2.618098 -1.247124 -1.429535 23 1 0 -2.617931 1.249407 -1.427909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999783 1.0978090 1.0232012 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 383.3643788835 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000001 -0.000034 Ang= 0.01 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) = -0.543298805354E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000001015 -0.000011162 0.000006496 2 6 -0.000018673 0.000003254 0.000000237 3 6 0.000003329 0.000007728 0.000003313 4 6 -0.000000292 0.000011639 0.000000722 5 6 0.000015665 0.000004017 -0.000002162 6 1 -0.000003196 0.000003132 -0.000001086 7 6 -0.000006402 -0.000036899 0.000005176 8 1 -0.000000093 0.000001343 0.000006623 9 1 -0.000001002 -0.000000079 0.000000729 10 1 0.000007790 0.000003394 -0.000001943 11 6 0.000003481 -0.000003438 -0.000004459 12 1 -0.000008031 0.000001510 -0.000001541 13 1 -0.000000162 -0.000001094 -0.000001297 14 6 0.000002580 0.000005177 -0.000004867 15 1 0.000003364 0.000003945 -0.000003038 16 1 0.000000268 0.000000417 0.000000422 17 8 -0.000005919 0.000011123 -0.000004513 18 8 0.000004868 0.000008174 -0.000002093 19 6 -0.000001678 -0.000005368 -0.000000175 20 1 0.000002155 -0.000005631 0.000004816 21 1 0.000000319 -0.000000643 -0.000000125 22 1 -0.000000035 -0.000000707 -0.000000626 23 1 0.000000648 0.000000167 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036899 RMS 0.000006769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014249 RMS 0.000002606 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08604 0.00071 0.00133 0.00152 0.00264 Eigenvalues --- 0.00590 0.01047 0.01113 0.01158 0.01496 Eigenvalues --- 0.01634 0.01708 0.01844 0.02216 0.02235 Eigenvalues --- 0.02413 0.02430 0.02589 0.02781 0.03080 Eigenvalues --- 0.03122 0.03606 0.03730 0.03908 0.04091 Eigenvalues --- 0.04381 0.04470 0.04836 0.05067 0.05278 Eigenvalues --- 0.05610 0.05779 0.06164 0.07396 0.09088 Eigenvalues --- 0.10161 0.10281 0.10761 0.12948 0.14770 Eigenvalues --- 0.19311 0.19828 0.23077 0.23351 0.23693 Eigenvalues --- 0.24294 0.25794 0.26192 0.26288 0.26372 Eigenvalues --- 0.26572 0.26743 0.27466 0.27992 0.29222 Eigenvalues --- 0.31276 0.32294 0.32819 0.34631 0.42312 Eigenvalues --- 0.45268 0.49727 0.58040 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 D58 1 -0.59390 -0.57888 0.14874 -0.14065 0.14043 D60 R7 R1 D63 D67 1 -0.13630 0.13552 0.12578 -0.11777 0.11761 RFO step: Lambda0=8.226706608D-10 Lambda=-4.22706964D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025168 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 -0.00001 0.00000 -0.00002 -0.00002 2.62798 R2 2.65756 0.00001 0.00000 0.00001 0.00001 2.65757 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 4.05214 0.00000 0.00000 0.00020 0.00020 4.05234 R5 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R6 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84864 R7 2.62794 0.00000 0.00000 0.00003 0.00003 2.62797 R8 4.05300 0.00000 0.00000 -0.00037 -0.00037 4.05264 R9 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R10 2.84864 -0.00001 0.00000 -0.00001 -0.00001 2.84863 R11 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R12 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R13 2.64727 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R14 2.66906 0.00000 0.00000 -0.00003 -0.00003 2.66903 R15 2.02846 0.00000 0.00000 0.00001 0.00001 2.02848 R16 2.66896 0.00000 0.00000 0.00004 0.00004 2.66900 R17 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91202 0.00000 0.00000 -0.00002 -0.00002 2.91200 R20 4.28998 0.00000 0.00000 0.00191 0.00191 4.29189 R21 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 4.29359 0.00000 0.00000 -0.00181 -0.00181 4.29178 R24 2.74458 0.00000 0.00000 0.00001 0.00001 2.74459 R25 2.74458 -0.00001 0.00000 0.00000 0.00000 2.74457 R26 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A4 1.66902 0.00000 0.00000 0.00004 0.00004 1.66906 A5 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A6 2.09759 0.00000 0.00000 0.00004 0.00004 2.09763 A7 1.71103 0.00000 0.00000 -0.00018 -0.00018 1.71085 A8 1.69725 0.00000 0.00000 -0.00010 -0.00010 1.69716 A9 2.00368 0.00000 0.00000 0.00001 0.00001 2.00368 A10 1.66890 0.00000 0.00000 0.00009 0.00009 1.66899 A11 2.10637 0.00000 0.00000 0.00000 0.00000 2.10636 A12 2.09774 0.00000 0.00000 -0.00008 -0.00008 2.09766 A13 1.71085 0.00000 0.00000 0.00008 0.00008 1.71093 A14 1.69705 0.00000 0.00000 0.00001 0.00001 1.69706 A15 2.00367 0.00000 0.00000 0.00001 0.00001 2.00369 A16 2.05852 0.00000 0.00000 -0.00002 -0.00002 2.05850 A17 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A18 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A19 1.53293 0.00000 0.00000 0.00004 0.00004 1.53296 A20 1.88114 -0.00001 0.00000 -0.00026 -0.00026 1.88088 A21 1.79119 0.00000 0.00000 0.00007 0.00007 1.79126 A22 2.30113 0.00000 0.00000 0.00002 0.00002 2.30115 A23 1.94088 0.00000 0.00000 0.00007 0.00007 1.94095 A24 1.90596 0.00000 0.00000 0.00001 0.00001 1.90597 A25 1.88063 0.00001 0.00000 0.00028 0.00028 1.88090 A26 1.53293 -0.00001 0.00000 -0.00009 -0.00009 1.53284 A27 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A28 2.30122 0.00000 0.00000 -0.00002 -0.00002 2.30120 A29 1.90600 0.00000 0.00000 0.00000 0.00000 1.90599 A30 1.94106 0.00000 0.00000 -0.00009 -0.00009 1.94096 A31 1.91820 0.00000 0.00000 0.00000 0.00000 1.91819 A32 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88376 A33 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A34 1.84594 0.00000 0.00000 0.00001 0.00001 1.84594 A35 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A36 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A37 2.14727 0.00000 0.00000 -0.00069 -0.00069 2.14658 A38 1.96885 0.00000 0.00000 0.00002 0.00002 1.96886 A39 1.91822 0.00000 0.00000 -0.00001 -0.00001 1.91821 A40 1.88372 0.00000 0.00000 0.00002 0.00002 1.88375 A41 1.93018 0.00000 0.00000 -0.00003 -0.00003 1.93015 A42 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A43 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A44 2.14583 0.00000 0.00000 0.00077 0.00077 2.14660 A45 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A46 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.89781 0.00000 0.00000 0.00006 0.00006 1.89787 A49 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A50 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89787 A51 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A52 2.02285 0.00000 0.00000 -0.00002 -0.00002 2.02284 A53 1.07250 0.00000 0.00000 -0.00002 -0.00002 1.07248 A54 1.81235 0.00000 0.00000 -0.00024 -0.00024 1.81212 A55 1.81211 0.00000 0.00000 0.00007 0.00007 1.81218 D1 -1.16005 0.00000 0.00000 0.00004 0.00004 -1.16002 D2 -2.95450 0.00000 0.00000 0.00022 0.00022 -2.95428 D3 0.61610 0.00000 0.00000 -0.00004 -0.00004 0.61606 D4 1.80813 0.00000 0.00000 0.00001 0.00001 1.80813 D5 0.01368 0.00000 0.00000 0.00019 0.00019 0.01387 D6 -2.69890 0.00000 0.00000 -0.00007 -0.00007 -2.69897 D7 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D8 2.97006 0.00000 0.00000 -0.00010 -0.00010 2.96996 D9 -2.96992 0.00000 0.00000 -0.00006 -0.00006 -2.96998 D10 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D11 -1.31416 0.00000 0.00000 0.00027 0.00027 -1.31389 D12 1.01666 0.00000 0.00000 0.00024 0.00024 1.01691 D13 3.02734 0.00000 0.00000 0.00019 0.00019 3.02753 D14 0.81730 0.00000 0.00000 0.00029 0.00029 0.81760 D15 -3.13506 0.00000 0.00000 0.00026 0.00026 -3.13480 D16 -1.12438 0.00000 0.00000 0.00021 0.00021 -1.12417 D17 2.84928 0.00000 0.00000 0.00024 0.00024 2.84952 D18 -1.10309 0.00000 0.00000 0.00021 0.00021 -1.10288 D19 0.90760 0.00000 0.00000 0.00015 0.00015 0.90775 D20 -0.58729 0.00000 0.00000 0.00038 0.00038 -0.58691 D21 -2.75010 0.00000 0.00000 0.00042 0.00042 -2.74969 D22 1.52789 0.00000 0.00000 0.00040 0.00040 1.52829 D23 1.17295 0.00000 0.00000 0.00038 0.00038 1.17332 D24 -0.98987 0.00000 0.00000 0.00041 0.00041 -0.98946 D25 -2.99506 0.00000 0.00000 0.00040 0.00040 -2.99467 D26 2.95938 0.00000 0.00000 0.00012 0.00012 2.95950 D27 0.79656 0.00000 0.00000 0.00016 0.00016 0.79672 D28 -1.20863 0.00000 0.00000 0.00015 0.00015 -1.20848 D29 1.15999 0.00000 0.00000 -0.00006 -0.00006 1.15992 D30 -1.80818 0.00000 0.00000 -0.00005 -0.00005 -1.80824 D31 2.95416 0.00000 0.00000 0.00008 0.00008 2.95424 D32 -0.01401 0.00000 0.00000 0.00010 0.00010 -0.01392 D33 -0.61589 0.00000 0.00000 -0.00011 -0.00011 -0.61600 D34 2.69913 0.00000 0.00000 -0.00010 -0.00010 2.69903 D35 -1.01715 0.00000 0.00000 0.00030 0.00030 -1.01686 D36 1.31364 0.00000 0.00000 0.00030 0.00030 1.31394 D37 -3.02769 -0.00001 0.00000 0.00019 0.00019 -3.02750 D38 3.13458 0.00000 0.00000 0.00026 0.00026 3.13484 D39 -0.81782 0.00000 0.00000 0.00027 0.00027 -0.81754 D40 1.12404 0.00000 0.00000 0.00016 0.00016 1.12420 D41 1.10269 0.00000 0.00000 0.00023 0.00023 1.10292 D42 -2.84970 0.00000 0.00000 0.00024 0.00024 -2.84946 D43 -0.90785 -0.00001 0.00000 0.00012 0.00012 -0.90772 D44 2.74907 0.00000 0.00000 0.00048 0.00048 2.74954 D45 -1.52892 0.00000 0.00000 0.00048 0.00048 -1.52844 D46 0.58632 0.00000 0.00000 0.00045 0.00045 0.58677 D47 0.98907 0.00000 0.00000 0.00038 0.00038 0.98945 D48 2.99427 0.00000 0.00000 0.00038 0.00038 2.99465 D49 -1.17368 0.00000 0.00000 0.00036 0.00036 -1.17332 D50 -0.79706 0.00000 0.00000 0.00029 0.00029 -0.79677 D51 1.20814 0.00000 0.00000 0.00029 0.00029 1.20843 D52 -2.95981 0.00000 0.00000 0.00026 0.00026 -2.95955 D53 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D54 -1.80606 0.00000 0.00000 -0.00044 -0.00044 -1.80650 D55 1.93361 0.00000 0.00000 -0.00017 -0.00017 1.93344 D56 1.80709 0.00000 0.00000 -0.00050 -0.00050 1.80659 D57 0.00075 0.00000 0.00000 -0.00064 -0.00064 0.00011 D58 -2.54277 0.00000 0.00000 -0.00036 -0.00036 -2.54314 D59 -1.93322 0.00000 0.00000 -0.00027 -0.00027 -1.93350 D60 2.54362 0.00000 0.00000 -0.00041 -0.00041 2.54321 D61 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D62 -1.95652 0.00000 0.00000 0.00036 0.00036 -1.95616 D63 2.71055 0.00000 0.00000 0.00028 0.00028 2.71083 D64 0.03610 0.00000 0.00000 0.00011 0.00011 0.03621 D65 1.95582 0.00001 0.00000 0.00042 0.00042 1.95624 D66 -0.03625 0.00000 0.00000 0.00010 0.00010 -0.03615 D67 -2.71119 0.00000 0.00000 0.00030 0.00030 -2.71090 D68 -1.72183 0.00000 0.00000 -0.00004 -0.00004 -1.72188 D69 2.53221 0.00000 0.00000 -0.00003 -0.00003 2.53218 D70 0.46329 0.00000 0.00000 -0.00004 -0.00004 0.46326 D71 0.00063 0.00000 0.00000 -0.00055 -0.00055 0.00008 D72 2.15683 0.00000 0.00000 -0.00057 -0.00057 2.15626 D73 -2.09824 0.00000 0.00000 -0.00058 -0.00058 -2.09882 D74 -2.15553 0.00000 0.00000 -0.00056 -0.00056 -2.15608 D75 0.00068 0.00000 0.00000 -0.00058 -0.00058 0.00009 D76 2.02879 0.00000 0.00000 -0.00060 -0.00060 2.02820 D77 2.09958 0.00000 0.00000 -0.00058 -0.00058 2.09900 D78 -2.02740 0.00000 0.00000 -0.00060 -0.00060 -2.02801 D79 0.00071 0.00000 0.00000 -0.00062 -0.00062 0.00010 D80 -0.50839 0.00000 0.00000 0.00011 0.00011 -0.50828 D81 1.20908 0.00000 0.00000 0.00031 0.00031 1.20939 D82 1.72164 0.00000 0.00000 0.00008 0.00008 1.72171 D83 -0.46352 0.00000 0.00000 0.00009 0.00009 -0.46343 D84 -2.53245 0.00000 0.00000 0.00010 0.00010 -2.53235 D85 0.50839 0.00000 0.00000 -0.00003 -0.00003 0.50836 D86 -1.20949 0.00000 0.00000 0.00028 0.00028 -1.20921 D87 0.05726 0.00000 0.00000 -0.00003 -0.00003 0.05723 D88 -1.98675 0.00000 0.00000 -0.00003 -0.00003 -1.98679 D89 2.08573 0.00000 0.00000 -0.00005 -0.00005 2.08567 D90 -0.05721 0.00000 0.00000 -0.00005 -0.00005 -0.05725 D91 1.98675 0.00000 0.00000 0.00001 0.00001 1.98676 D92 -2.08565 0.00000 0.00000 -0.00004 -0.00004 -2.08569 D93 0.45678 0.00000 0.00000 -0.00048 -0.00047 0.45631 D94 1.56498 0.00000 0.00000 -0.00052 -0.00052 1.56446 D95 -1.56406 0.00000 0.00000 -0.00049 -0.00049 -1.56455 D96 -0.45586 0.00000 0.00000 -0.00054 -0.00054 -0.45640 D97 2.58790 0.00000 0.00000 -0.00043 -0.00043 2.58747 D98 -2.58708 0.00000 0.00000 -0.00048 -0.00048 -2.58756 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.072403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1443 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R8 R(3,7) 2.1448 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(5,18) 1.4124 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R16 R(7,17) 1.4124 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1086 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1101 -DE/DX = 0.0 ! ! R19 R(11,14) 1.541 -DE/DX = 0.0 ! ! R20 R(12,20) 2.2702 -DE/DX = 0.0 ! ! R21 R(14,15) 1.1086 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1101 -DE/DX = 0.0 ! ! R23 R(15,20) 2.2721 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4524 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4524 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0976 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9421 -DE/DX = 0.0 ! ! A2 A(2,1,22) 121.1549 -DE/DX = 0.0 ! ! A3 A(4,1,22) 120.1488 -DE/DX = 0.0 ! ! A4 A(1,2,5) 95.6279 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.6829 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.1829 -DE/DX = 0.0 ! ! A7 A(5,2,10) 98.0349 -DE/DX = 0.0 ! ! A8 A(5,2,14) 97.2455 -DE/DX = 0.0 ! ! A9 A(10,2,14) 114.8022 -DE/DX = 0.0 ! ! A10 A(4,3,7) 95.621 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.6859 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.1919 -DE/DX = 0.0 ! ! A13 A(7,3,9) 98.0247 -DE/DX = 0.0 ! ! A14 A(7,3,11) 97.2337 -DE/DX = 0.0 ! ! A15 A(9,3,11) 114.802 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9443 -DE/DX = 0.0 ! ! A17 A(1,4,23) 120.1478 -DE/DX = 0.0 ! ! A18 A(3,4,23) 121.1537 -DE/DX = 0.0 ! ! A19 A(2,5,6) 87.8302 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.7812 -DE/DX = 0.0 ! ! A21 A(2,5,18) 102.6277 -DE/DX = 0.0 ! ! A22 A(6,5,7) 131.8453 -DE/DX = 0.0 ! ! A23 A(6,5,18) 111.2043 -DE/DX = 0.0 ! ! A24 A(7,5,18) 109.2036 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.752 -DE/DX = 0.0 ! ! A26 A(3,7,8) 87.8303 -DE/DX = 0.0 ! ! A27 A(3,7,17) 102.6299 -DE/DX = 0.0 ! ! A28 A(5,7,8) 131.8503 -DE/DX = 0.0 ! ! A29 A(5,7,17) 109.2055 -DE/DX = 0.0 ! ! A30 A(8,7,17) 111.2143 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.9046 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.9322 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8079 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.7643 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.5883 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.5663 -DE/DX = 0.0 ! ! A37 A(11,12,20) 123.0294 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.8066 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.9058 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.9294 -DE/DX = 0.0 ! ! A41 A(11,14,15) 110.5913 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.5656 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.7648 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.9469 -DE/DX = 0.0 ! ! A45 A(7,17,19) 107.4028 -DE/DX = 0.0 ! ! A46 A(5,18,19) 107.4018 -DE/DX = 0.0 ! ! A47 A(17,19,18) 106.673 -DE/DX = 0.0 ! ! A48 A(17,19,20) 108.7362 -DE/DX = 0.0 ! ! A49 A(17,19,21) 108.2056 -DE/DX = 0.0 ! ! A50 A(18,19,20) 108.7415 -DE/DX = 0.0 ! ! A51 A(18,19,21) 108.207 -DE/DX = 0.0 ! ! A52 A(20,19,21) 115.901 -DE/DX = 0.0 ! ! A53 A(12,20,15) 61.45 -DE/DX = 0.0 ! ! A54 A(12,20,19) 103.8401 -DE/DX = 0.0 ! ! A55 A(15,20,19) 103.8263 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.4662 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -169.2803 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 35.3002 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 103.598 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) 0.7839 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -154.6356 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) 170.1716 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) -170.164 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -75.2959 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 58.2504 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.4541 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 46.828 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) -179.6257 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.422 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 163.2515 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -63.2022 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 52.0015 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -33.6491 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5692 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.5415 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 67.2049 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -56.7153 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -171.6046 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 169.5599 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 45.6398 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -69.2495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.4624 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -103.6012 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.2607 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) -0.8029 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -35.2878 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 154.6485 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -58.2785 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 75.2659 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.4738 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) 179.5981 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -46.8575 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 64.4029 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.1795 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -163.276 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -52.0157 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.51 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -87.6004 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 33.5938 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 56.6694 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 171.5589 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -67.2469 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -45.6683 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 69.2212 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -169.5846 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0165 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -103.4796 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 110.7875 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 103.5388 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0427 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -145.6902 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -110.7654 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 145.7385 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) 0.0056 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -112.1003 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 155.3033 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 2.0684 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 112.0603 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -2.0773 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -155.34 -DE/DX = 0.0 ! ! D68 D(3,11,12,20) -98.6539 -DE/DX = 0.0 ! ! D69 D(13,11,12,20) 145.0847 -DE/DX = 0.0 ! ! D70 D(14,11,12,20) 26.5448 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) 0.0359 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.5773 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -120.2202 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.5026 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 0.0388 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.2413 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 120.2969 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.1617 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) 0.0408 -DE/DX = 0.0 ! ! D80 D(11,12,20,15) -29.1289 -DE/DX = 0.0 ! ! D81 D(11,12,20,19) 69.2752 -DE/DX = 0.0 ! ! D82 D(2,14,15,20) 98.6425 -DE/DX = 0.0 ! ! D83 D(11,14,15,20) -26.5575 -DE/DX = 0.0 ! ! D84 D(16,14,15,20) -145.0985 -DE/DX = 0.0 ! ! D85 D(14,15,20,12) 29.1284 -DE/DX = 0.0 ! ! D86 D(14,15,20,19) -69.2986 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) 3.281 -DE/DX = 0.0 ! ! D88 D(7,17,19,20) -113.8325 -DE/DX = 0.0 ! ! D89 D(7,17,19,21) 119.5033 -DE/DX = 0.0 ! ! D90 D(5,18,19,17) -3.2776 -DE/DX = 0.0 ! ! D91 D(5,18,19,20) 113.8324 -DE/DX = 0.0 ! ! D92 D(5,18,19,21) -119.499 -DE/DX = 0.0 ! ! D93 D(17,19,20,12) 26.1717 -DE/DX = 0.0 ! ! D94 D(17,19,20,15) 89.667 -DE/DX = 0.0 ! ! D95 D(18,19,20,12) -89.6142 -DE/DX = 0.0 ! ! D96 D(18,19,20,15) -26.1189 -DE/DX = 0.0 ! ! D97 D(21,19,20,12) 148.2758 -DE/DX = 0.0 ! ! D98 D(21,19,20,15) -148.2289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018424 -0.652701 -0.805690 2 6 0 -1.132303 -1.344100 0.013295 3 6 0 -1.099881 1.363682 0.108113 4 6 0 -2.001608 0.752657 -0.756428 5 6 0 0.643107 -0.675657 -0.986265 6 1 0 0.407122 -1.361959 -1.777190 7 6 0 0.660060 0.724272 -0.937707 8 1 0 0.440858 1.469284 -1.678742 9 1 0 -0.923773 2.437841 0.059673 10 1 0 -0.982112 -2.416199 -0.110172 11 6 0 -0.773115 0.728551 1.435587 12 1 0 0.209073 1.093962 1.797244 13 1 0 -1.518813 1.083835 2.177266 14 6 0 -0.792031 -0.811368 1.381793 15 1 0 0.180311 -1.225174 1.716879 16 1 0 -1.547380 -1.199095 2.096988 17 8 0 1.699578 1.146852 -0.080050 18 8 0 1.671345 -1.181635 -0.160676 19 6 0 2.324906 -0.045408 0.464798 20 1 0 2.135435 -0.080466 1.545312 21 1 0 3.380688 -0.047729 0.162581 22 1 0 -2.587874 -1.164405 -1.575012 23 1 0 -2.558078 1.330415 -1.487538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390676 0.000000 3 C 2.396781 2.709636 0.000000 4 C 1.406322 2.396780 1.390645 0.000000 5 C 2.667748 2.144299 2.897339 3.014535 0.000000 6 H 2.707421 2.361353 3.640679 3.363857 1.073435 7 C 3.014591 2.897436 2.144756 2.667985 1.400874 8 H 3.363496 3.640461 2.361753 2.707371 2.263007 9 H 3.390954 3.787970 1.089577 2.160462 3.639089 10 H 2.160466 1.089586 3.788010 3.390968 2.537393 11 C 2.912383 2.539254 1.507433 2.512907 3.137332 12 H 3.845496 3.305436 2.153897 3.394825 3.326840 13 H 3.487578 3.275215 2.129604 2.991543 4.216354 14 C 2.512827 1.507440 2.539267 2.912256 2.772317 15 H 3.394925 2.153903 3.305934 3.845755 2.796988 16 H 2.990982 2.129576 3.274707 3.486781 3.818203 17 O 4.193862 3.772679 2.814141 3.783074 2.293228 18 O 3.782884 2.813735 3.772345 4.193684 1.412404 19 C 4.565901 3.720584 3.720474 4.565853 2.308949 20 H 4.807203 3.823866 3.823398 4.806997 2.998362 21 H 5.518510 4.697867 4.697930 5.518542 3.034550 22 H 1.085344 2.161874 3.382050 2.165391 3.320352 23 H 2.165386 3.382066 2.161839 1.085351 3.810930 6 7 8 9 10 6 H 0.000000 7 C 2.262978 0.000000 8 H 2.833155 1.073417 0.000000 9 H 4.425362 2.537639 2.412967 0.000000 10 H 2.412538 3.639245 4.425182 4.857361 0.000000 11 C 4.010627 2.772459 3.423661 2.199434 3.510342 12 H 4.341354 2.796429 3.503865 2.471539 4.168739 13 H 5.032779 3.818355 4.342543 2.582945 4.215527 14 C 3.423492 3.137968 4.011018 3.510373 2.199449 15 H 3.504094 3.328262 4.342606 4.169294 2.471414 16 H 4.342334 4.216813 5.032840 4.215073 2.583105 17 O 3.293154 1.412355 2.060134 2.927139 4.459563 18 O 2.060072 2.293242 3.293326 4.459126 2.927035 19 C 3.230745 2.308926 3.230896 4.109083 4.109453 20 H 3.958322 2.998285 3.958261 4.231754 4.232656 21 H 3.785764 3.034540 3.786079 4.971623 4.971727 22 H 3.008306 3.810819 4.015010 4.291574 2.508230 23 H 4.015618 3.320563 3.008233 2.508229 4.291611 11 12 13 14 15 11 C 0.000000 12 H 1.108609 0.000000 13 H 1.110127 1.769211 0.000000 14 C 1.540974 2.192051 2.180088 0.000000 15 H 2.192074 2.320706 2.903533 1.108588 0.000000 16 H 2.180082 2.903977 2.284520 1.110131 1.769204 17 O 2.930245 2.397631 3.931601 3.489946 3.341202 18 O 3.488876 3.339167 4.558009 2.929937 2.397977 19 C 3.337540 2.747785 4.356823 3.338093 2.749335 20 H 3.020962 2.270159 3.886964 3.021756 2.272070 21 H 4.413302 3.746295 5.417057 4.413752 3.747617 22 H 3.992535 4.929021 4.503007 3.477411 4.301522 23 H 3.477498 4.301492 3.817285 3.992396 4.929311 16 17 18 19 20 16 H 0.000000 17 O 4.559134 0.000000 18 O 3.931609 2.330054 0.000000 19 C 4.357710 1.452370 1.452368 0.000000 20 H 3.888291 2.082806 2.082870 1.097560 0.000000 21 H 5.417881 2.076542 2.076558 1.098188 1.861094 22 H 3.816729 5.095004 4.487939 5.435843 5.763766 23 H 4.502084 4.488024 5.094996 5.435811 5.763491 21 22 23 21 H 0.000000 22 H 6.315848 0.000000 23 H 6.315942 2.496531 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 -2.023453 -0.702531 -0.703046 2 6 0 -1.094285 -1.354770 0.100205 3 6 0 -1.094026 1.354865 0.101843 4 6 0 -2.023327 0.703790 -0.702143 5 6 0 0.628109 -0.700019 -0.996462 6 1 0 0.368016 -1.415870 -1.752882 7 6 0 0.628414 0.700855 -0.996085 8 1 0 0.368094 1.417285 -1.751853 9 1 0 -0.934483 2.428743 0.009583 10 1 0 -0.935160 -2.428618 0.006782 11 6 0 -0.702873 0.769687 1.434855 12 1 0 0.288787 1.158976 1.741578 13 1 0 -1.421161 1.141368 2.195313 14 6 0 -0.703492 -0.771287 1.434073 15 1 0 0.287609 -1.161730 1.741059 16 1 0 -1.422625 -1.143151 2.193648 17 8 0 1.697594 1.165011 -0.198489 18 8 0 1.697059 -1.165043 -0.198975 19 6 0 2.361301 -0.000286 0.359144 20 1 0 2.218254 -0.000421 1.447342 21 1 0 3.403271 -0.000438 0.012278 22 1 0 -2.618098 -1.247124 -1.429535 23 1 0 -2.617931 1.249407 -1.427909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999783 1.0978090 1.0232012 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05036 0.35478 0.01490 0.14099 0.38425 2 1PX 0.02395 0.08928 0.00889 0.01442 -0.01184 3 1PY 0.00885 0.06364 -0.01135 0.03196 0.09530 4 1PZ 0.01353 0.07427 0.00398 -0.03791 -0.02309 5 2 C 1S 0.07567 0.34948 0.04547 -0.01403 0.04306 6 1PX 0.01825 -0.03886 0.01519 -0.02023 -0.12733 7 1PY 0.02592 0.10882 -0.00253 -0.00159 0.03225 8 1PZ 0.00112 0.00656 -0.00276 -0.13299 -0.13710 9 3 C 1S 0.07568 0.34941 -0.04567 -0.01425 0.04440 10 1PX 0.01825 -0.03888 -0.01514 -0.02027 -0.12745 11 1PY -0.02592 -0.10882 -0.00246 0.00175 -0.03201 12 1PZ 0.00109 0.00642 0.00276 -0.13299 -0.13714 13 4 C 1S 0.05036 0.35476 -0.01514 0.14089 0.38496 14 1PX 0.02395 0.08926 -0.00894 0.01437 -0.01162 15 1PY -0.00887 -0.06377 -0.01130 -0.03198 -0.09477 16 1PZ 0.01352 0.07418 -0.00403 -0.03798 -0.02302 17 5 C 1S 0.29178 0.07915 0.15747 0.36394 -0.22076 18 1PX 0.13047 -0.09774 0.11557 -0.00269 -0.01704 19 1PY 0.07001 0.01760 -0.11107 0.07827 -0.04163 20 1PZ 0.10480 -0.00688 0.08465 -0.04909 0.00416 21 6 H 1S 0.07241 0.05050 0.06543 0.16180 -0.08353 22 7 C 1S 0.29182 0.07900 -0.15745 0.36392 -0.22054 23 1PX 0.13048 -0.09780 -0.11554 -0.00272 -0.01716 24 1PY -0.07010 -0.01766 -0.11100 -0.07826 0.04180 25 1PZ 0.10478 -0.00695 -0.08469 -0.04912 0.00420 26 8 H 1S 0.07241 0.05045 -0.06544 0.16178 -0.08333 27 9 H 1S 0.02719 0.11185 -0.02573 0.00004 -0.00025 28 10 H 1S 0.02718 0.11189 0.02567 0.00015 -0.00089 29 11 C 1S 0.08109 0.32366 -0.02510 -0.30799 -0.28333 30 1PX 0.01142 -0.03525 -0.00480 -0.00650 -0.03093 31 1PY -0.01306 -0.04994 -0.01501 0.05624 0.05035 32 1PZ -0.02367 -0.07934 0.01048 -0.03808 -0.04072 33 12 H 1S 0.04721 0.11255 -0.02054 -0.14383 -0.13411 34 13 H 1S 0.02515 0.12580 -0.00901 -0.14073 -0.12397 35 14 C 1S 0.08106 0.32370 0.02491 -0.30786 -0.28400 36 1PX 0.01142 -0.03519 0.00483 -0.00654 -0.03090 37 1PY 0.01310 0.05002 -0.01503 -0.05627 -0.04989 38 1PZ -0.02365 -0.07931 -0.01046 -0.03817 -0.04055 39 15 H 1S 0.04715 0.11258 0.02047 -0.14374 -0.13444 40 16 H 1S 0.02514 0.12583 0.00893 -0.14066 -0.12426 41 17 O 1S 0.47139 -0.14708 -0.62415 -0.04703 0.05186 42 1PX -0.05747 -0.03523 0.05471 -0.16514 0.14863 43 1PY -0.21079 0.05209 0.08851 0.04785 -0.05377 44 1PZ -0.03225 -0.00504 0.03465 -0.15667 0.10291 45 18 O 1S 0.47124 -0.14669 0.62434 -0.04706 0.05213 46 1PX -0.05735 -0.03532 -0.05463 -0.16514 0.14880 47 1PY 0.21081 -0.05202 0.08865 -0.04771 0.05372 48 1PZ -0.03216 -0.00510 -0.03462 -0.15668 0.10299 49 19 C 1S 0.33188 -0.11906 0.00010 -0.34957 0.29624 50 1PX -0.15155 0.02324 -0.00008 -0.02437 0.03454 51 1PY 0.00009 -0.00009 -0.25060 0.00001 -0.00010 52 1PZ -0.11793 0.04121 -0.00009 -0.04429 0.00187 53 20 H 1S 0.10830 -0.02761 0.00002 -0.18248 0.12006 54 21 H 1S 0.10120 -0.04737 0.00004 -0.15741 0.14582 55 22 H 1S 0.01265 0.10627 0.00629 0.06577 0.16435 56 23 H 1S 0.01265 0.10627 -0.00637 0.06573 0.16467 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23823 -0.07759 -0.00973 0.29746 -0.19333 2 1PX 0.07870 0.02543 -0.00876 0.01655 0.17506 3 1PY -0.16936 -0.01742 0.00568 -0.19917 -0.22363 4 1PZ 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0.00002 -0.00366 55 22 H 1S -0.11814 0.03725 0.01894 0.18668 0.22842 56 23 H 1S -0.11819 0.03730 -0.01892 -0.18667 0.22850 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.04203 -0.20565 -0.31089 -0.03003 -0.08701 2 1PX -0.00136 0.08879 0.15958 -0.15223 -0.20058 3 1PY 0.09063 0.17997 -0.10883 -0.02314 -0.25284 4 1PZ -0.01821 0.10946 0.19181 -0.14808 -0.24519 5 2 C 1S 0.09349 0.18469 -0.18496 0.09367 0.00794 6 1PX -0.07741 -0.02566 -0.05270 -0.08317 -0.07895 7 1PY -0.05194 -0.20418 0.20870 0.04547 0.32539 8 1PZ -0.00150 -0.03760 -0.03980 -0.08563 0.03236 9 3 C 1S -0.09380 0.18445 0.18513 -0.09382 -0.00777 10 1PX 0.07714 -0.02556 0.05284 0.08331 0.07853 11 1PY -0.05260 0.20398 0.20884 0.04526 0.32552 12 1PZ 0.00137 -0.03736 0.04007 0.08584 -0.03276 13 4 C 1S 0.04170 -0.20591 0.31082 0.03035 0.08608 14 1PX 0.00142 0.08895 -0.15955 0.15218 0.20068 15 1PY 0.09043 -0.17996 -0.10864 -0.02310 -0.25393 16 1PZ 0.01838 0.10945 -0.19187 0.14795 0.24517 17 5 C 1S 0.00296 -0.01427 0.00689 0.00474 -0.00404 18 1PX -0.00102 0.00288 -0.01418 0.01212 -0.00096 19 1PY -0.00081 0.01275 -0.02185 0.00371 -0.01158 20 1PZ 0.00153 0.00166 -0.00440 0.00306 -0.00902 21 6 H 1S 0.00170 0.01987 -0.02895 0.00349 -0.00984 22 7 C 1S -0.00289 -0.01427 -0.00690 -0.00474 0.00407 23 1PX 0.00100 0.00286 0.01418 -0.01213 0.00100 24 1PY -0.00074 -0.01268 -0.02186 0.00372 -0.01157 25 1PZ -0.00158 0.00161 0.00437 -0.00308 0.00904 26 8 H 1S -0.00182 0.01981 0.02895 -0.00351 0.00982 27 9 H 1S 0.10330 -0.30072 -0.29268 0.01195 -0.25928 28 10 H 1S -0.10250 -0.30106 0.29238 -0.01178 0.25908 29 11 C 1S 0.06993 -0.17846 -0.07997 -0.34700 0.20325 30 1PX -0.43277 -0.02854 -0.05014 -0.12568 -0.04754 31 1PY 0.01652 -0.11678 -0.09686 -0.06342 -0.05361 32 1PZ 0.14260 -0.10123 0.01049 -0.21321 0.00602 33 12 H 1S 0.28225 0.19469 0.11934 0.37974 -0.07876 34 13 H 1S -0.40597 0.17568 0.04290 0.27869 -0.13898 35 14 C 1S -0.07018 -0.17828 0.07969 0.34689 -0.20195 36 1PX 0.43304 -0.02835 0.05004 0.12556 0.04782 37 1PY 0.01639 0.11700 -0.09671 -0.06367 -0.05441 38 1PZ -0.14256 -0.10097 -0.01068 0.21318 -0.00571 39 15 H 1S -0.28214 0.19456 -0.11907 -0.37972 0.07750 40 16 H 1S 0.40641 0.17551 -0.04263 -0.27855 0.13805 41 17 O 1S -0.00008 0.00125 -0.00093 0.00096 -0.00030 42 1PX 0.00272 -0.00201 -0.00144 0.00702 -0.00113 43 1PY -0.00381 0.00067 0.00269 -0.00713 0.00351 44 1PZ -0.00370 -0.00979 -0.00166 -0.01181 0.00207 45 18 O 1S 0.00009 0.00125 0.00094 -0.00095 0.00029 46 1PX -0.00270 -0.00202 0.00144 -0.00702 0.00112 47 1PY -0.00379 -0.00067 0.00269 -0.00713 0.00348 48 1PZ 0.00368 -0.00979 0.00165 0.01178 -0.00200 49 19 C 1S 0.00006 0.02496 0.00004 0.00007 -0.00007 50 1PX 0.00002 0.00725 0.00002 0.00003 -0.00003 51 1PY -0.00717 -0.00001 0.00113 -0.01216 0.00393 52 1PZ 0.00008 0.02461 0.00004 0.00007 -0.00009 53 20 H 1S -0.00016 -0.05202 -0.00008 -0.00016 0.00018 54 21 H 1S -0.00003 -0.01282 -0.00002 -0.00004 0.00004 55 22 H 1S 0.06372 0.32985 0.35435 -0.14245 -0.27439 56 23 H 1S -0.06334 0.33016 -0.35418 0.14204 0.27554 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21728 2 1PX 0.02962 3 1PY 0.17189 4 1PZ 0.07055 5 2 C 1S 0.02705 6 1PX -0.12037 7 1PY -0.00309 8 1PZ -0.17857 9 3 C 1S 0.02713 10 1PX -0.12071 11 1PY 0.00209 12 1PZ -0.17838 13 4 C 1S -0.21755 14 1PX 0.02878 15 1PY -0.17102 16 1PZ 0.06930 17 5 C 1S 0.00728 18 1PX 0.00838 19 1PY -0.00429 20 1PZ 0.00744 21 6 H 1S -0.00401 22 7 C 1S 0.00725 23 1PX 0.00837 24 1PY 0.00432 25 1PZ 0.00739 26 8 H 1S -0.00404 27 9 H 1S -0.01426 28 10 H 1S -0.01521 29 11 C 1S 0.31566 30 1PX 0.06483 31 1PY 0.18800 32 1PZ 0.08944 33 12 H 1S -0.30320 34 13 H 1S -0.23628 35 14 C 1S 0.31680 36 1PX 0.06459 37 1PY -0.18800 38 1PZ 0.08949 39 15 H 1S -0.30393 40 16 H 1S -0.23706 41 17 O 1S -0.00268 42 1PX -0.00288 43 1PY 0.00665 44 1PZ 0.01517 45 18 O 1S -0.00268 46 1PX -0.00289 47 1PY -0.00668 48 1PZ 0.01518 49 19 C 1S -0.02696 50 1PX -0.01300 51 1PY 0.00000 52 1PZ -0.03741 53 20 H 1S 0.07145 54 21 H 1S 0.01444 55 22 H 1S 0.26561 56 23 H 1S 0.26444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX -0.04832 1.02340 3 1PY -0.03874 0.02678 1.00409 4 1PZ -0.03299 -0.00961 0.01634 1.07081 5 2 C 1S 0.29510 0.37191 -0.22012 0.25775 1.12205 6 1PX -0.34394 0.13087 0.30473 -0.62460 0.02739 7 1PY 0.23410 0.33918 -0.04061 0.10235 -0.05338 8 1PZ -0.26475 -0.51607 0.16709 0.09000 -0.00848 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00484 -0.03743 10 1PX 0.00388 -0.00794 0.02122 0.03313 -0.03740 11 1PY 0.00607 -0.01198 0.00813 -0.01240 0.03310 12 1PZ -0.00256 0.01448 0.00677 -0.01369 0.01592 13 4 C 1S 0.28542 -0.02243 0.48679 0.02355 0.00142 14 1PX -0.02253 0.37320 -0.02435 -0.25364 -0.00025 15 1PY -0.48682 0.02449 -0.64926 -0.00788 0.00290 16 1PZ 0.02294 -0.25363 0.00668 0.33112 -0.00484 17 5 C 1S -0.00879 -0.01219 0.00134 0.00841 0.02828 18 1PX -0.00209 -0.01335 0.00046 0.01360 -0.10319 19 1PY 0.00666 0.02098 0.00159 -0.01291 -0.02274 20 1PZ -0.00464 0.00551 -0.00052 -0.02057 0.09723 21 6 H 1S 0.00218 -0.03708 -0.00788 0.03171 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0.03493 -0.04520 0.05339 0.01403 12 1PZ 0.12326 0.04537 -0.12706 -0.00842 0.00951 13 4 C 1S 0.00387 -0.00607 -0.00257 0.29513 -0.34399 14 1PX -0.00794 0.01197 0.01449 0.37192 0.13074 15 1PY -0.02126 0.00813 -0.00674 0.21975 -0.30397 16 1PZ 0.03308 0.01241 -0.01367 0.25807 -0.62502 17 5 C 1S 0.12786 0.05801 -0.07249 -0.00494 -0.00384 18 1PX -0.30567 -0.13215 0.20612 0.01441 -0.00520 19 1PY -0.08398 -0.01965 0.04760 0.00183 -0.01620 20 1PZ 0.28088 0.09981 -0.15699 -0.01650 -0.01289 21 6 H 1S -0.00779 -0.00832 -0.00334 0.01300 0.04387 22 7 C 1S -0.00387 -0.00753 0.00193 0.02822 0.12769 23 1PX -0.00520 -0.00720 0.00488 -0.10306 -0.30547 24 1PY 0.01622 0.01069 -0.01219 0.02266 0.08380 25 1PZ -0.01289 -0.00107 0.00681 0.09719 0.28094 26 8 H 1S 0.04383 0.01864 -0.02663 -0.00255 -0.00778 27 9 H 1S 0.01375 0.01227 -0.00619 0.56744 0.11256 28 10 H 1S 0.11231 -0.79220 -0.06974 0.01632 0.01375 29 11 C 1S 0.00074 -0.00639 0.00161 0.22989 0.12801 30 1PX 0.01766 0.00325 -0.00898 -0.11865 0.06884 31 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0.00503 -0.00232 -0.01025 51 1PY -0.01315 -0.00147 0.00334 0.00321 0.01313 52 1PZ -0.01096 -0.00280 0.00576 -0.00204 -0.01094 53 20 H 1S 0.01061 0.00516 -0.00842 0.00266 0.01061 54 21 H 1S -0.00998 -0.00284 0.00586 -0.00319 -0.00999 55 22 H 1S 0.00937 -0.01514 0.01076 0.03788 -0.06153 56 23 H 1S -0.06151 0.02116 -0.02205 -0.02060 0.00937 11 12 13 14 15 11 1PY 1.04518 12 1PZ -0.00909 0.96438 13 4 C 1S -0.23371 -0.26501 1.10312 14 1PX -0.33863 -0.51657 -0.04831 1.02336 15 1PY -0.04015 -0.16713 0.03879 -0.02676 1.00413 16 1PZ -0.10234 0.08982 -0.03295 -0.00962 -0.01644 17 5 C 1S 0.00750 0.00192 -0.00698 -0.05390 0.00761 18 1PX 0.00721 0.00489 0.01119 0.15566 -0.01667 19 1PY 0.01067 0.01220 0.00157 0.03158 -0.00527 20 1PZ 0.00106 0.00682 -0.01045 -0.14872 0.01983 21 6 H 1S -0.01864 -0.02669 0.00089 0.01572 -0.00221 22 7 C 1S -0.05789 -0.07250 -0.00878 -0.01217 -0.00135 23 1PX 0.13192 0.20624 -0.00209 -0.01336 -0.00048 24 1PY -0.01958 -0.04756 -0.00666 -0.02096 0.00157 25 1PZ -0.09973 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1PX 0.90479 19 1PY 0.97686 20 1PZ 0.97950 21 6 H 1S 0.82326 22 7 C 1S 1.13192 23 1PX 0.90473 24 1PY 0.97702 25 1PZ 0.97945 26 8 H 1S 0.82324 27 9 H 1S 0.87018 28 10 H 1S 0.87019 29 11 C 1S 1.08578 30 1PX 1.14044 31 1PY 0.99969 32 1PZ 1.03234 33 12 H 1S 0.85746 34 13 H 1S 0.86220 35 14 C 1S 1.08578 36 1PX 1.14046 37 1PY 0.99977 38 1PZ 1.03225 39 15 H 1S 0.85745 40 16 H 1S 0.86220 41 17 O 1S 1.85706 42 1PX 1.48809 43 1PY 1.39667 44 1PZ 1.68400 45 18 O 1S 1.85707 46 1PX 1.48813 47 1PY 1.39670 48 1PZ 1.68397 49 19 C 1S 1.12623 50 1PX 0.96802 51 1PY 0.68993 52 1PZ 1.00713 53 20 H 1S 0.87622 54 21 H 1S 0.87185 55 22 H 1S 0.85786 56 23 H 1S 0.85787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823264 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 H 0.862205 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258260 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857452 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862203 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425813 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425864 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876217 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871848 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857863 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857869 Mulliken charges: 1 1 C -0.201422 2 C -0.080739 3 C -0.080831 4 C -0.201333 5 C 0.006925 6 H 0.176736 7 C 0.006880 8 H 0.176757 9 H 0.129824 10 H 0.129815 11 C -0.258249 12 H 0.142543 13 H 0.137795 14 C -0.258260 15 H 0.142548 16 H 0.137797 17 O -0.425813 18 O -0.425864 19 C 0.208688 20 H 0.123783 21 H 0.128152 22 H 0.142137 23 H 0.142131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059285 2 C 0.049075 3 C 0.048993 4 C -0.059202 5 C 0.183661 7 C 0.183638 11 C 0.022089 14 C 0.022085 17 O -0.425813 18 O -0.425864 19 C 0.460622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= -0.0001 Z= 0.2348 Tot= 0.2444 N-N= 3.833643788835D+02 E-N=-6.904626873524D+02 KE=-3.754904543157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169895 -1.024688 2 O -1.083887 -1.115494 3 O -1.061951 -0.869014 4 O -0.971860 -0.974439 5 O -0.947493 -0.964097 6 O -0.943816 -0.982711 7 O -0.870941 -0.804202 8 O -0.805742 -0.745592 9 O -0.783582 -0.807150 10 O -0.764680 -0.793702 11 O -0.657740 -0.622426 12 O -0.646370 -0.619382 13 O -0.624524 -0.617286 14 O -0.599622 -0.643704 15 O -0.572005 -0.472067 16 O -0.570927 -0.540378 17 O -0.558000 -0.580340 18 O -0.524324 -0.499593 19 O -0.503385 -0.527381 20 O -0.500861 -0.465158 21 O -0.492316 -0.516473 22 O -0.489802 -0.350447 23 O -0.474261 -0.404819 24 O -0.463244 -0.468006 25 O -0.433058 -0.424581 26 O -0.424106 -0.433308 27 O -0.422742 -0.444427 28 O -0.392720 -0.386260 29 O -0.308196 -0.376309 30 O -0.301894 -0.301091 31 V 0.011605 -0.282773 32 V 0.014578 -0.299758 33 V 0.058981 -0.187660 34 V 0.079004 -0.152300 35 V 0.086244 -0.259066 36 V 0.109597 -0.133739 37 V 0.150527 -0.219137 38 V 0.153201 -0.229132 39 V 0.158996 -0.146511 40 V 0.166129 -0.166905 41 V 0.177835 -0.273433 42 V 0.179294 -0.222143 43 V 0.184521 -0.186227 44 V 0.185230 -0.246041 45 V 0.194131 -0.229547 46 V 0.202624 -0.265672 47 V 0.207602 -0.260453 48 V 0.208746 -0.242833 49 V 0.213924 -0.269469 50 V 0.217959 -0.266530 51 V 0.223405 -0.252214 52 V 0.230723 -0.264175 53 V 0.234485 -0.249925 54 V 0.237107 -0.260417 55 V 0.239251 -0.215170 56 V 0.239902 -0.249477 Total kinetic energy from orbitals=-3.754904543157D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C9H12O2|JJR115|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Exo transition state optimisation unfroze n PM6 ex 2 jjr115||0,1|C,-2.0184236358,-0.652701295,-0.8056904384|C,-1 .1323027003,-1.3441004568,0.0132953005|C,-1.0998811259,1.3636821758,0. 1081126565|C,-2.0016075748,0.7526566516,-0.7564275246|C,0.6431071468,- 0.675657065,-0.9862653739|H,0.4071219896,-1.3619589374,-1.7771904289|C ,0.6600603785,0.7242724096,-0.9377069953|H,0.4408584709,1.4692838941,- 1.6787416495|H,-0.9237729556,2.4378411554,0.0596733178|H,-0.9821117436 ,-2.4161991747,-0.1101723874|C,-0.7731147743,0.7285507857,1.4355865372 |H,0.2090727851,1.0939618195,1.7972440802|H,-1.5188127534,1.0838354861 ,2.1772662972|C,-0.7920305847,-0.8113677238,1.3817933298|H,0.180311380 2,-1.22517414,1.7168791602|H,-1.5473803777,-1.1990949154,2.0969884764| O,1.6995776268,1.1468519699,-0.0800497274|O,1.6713454245,-1.1816353702 ,-0.1606764947|C,2.3249056968,-0.0454078946,0.4647978973|H,2.135434840 4,-0.0804660199,1.545311615|H,3.3806883272,-0.0477289693,0.1625807145| H,-2.587874357,-1.164405456,-1.5750119895|H,-2.5580784837,1.3304150703 ,-1.4875383728||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=3 .458e-009|RMSF=6.769e-006|Dipole=0.0226879,-0.003531,0.0933687|PG=C01 [X(C9H12O2)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:57:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.chk" ---------------------------------------------------------- Exo transition state optimisation unfrozen PM6 ex 2 jjr115 ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0184236358,-0.652701295,-0.8056904384 C,0,-1.1323027003,-1.3441004568,0.0132953005 C,0,-1.0998811259,1.3636821758,0.1081126565 C,0,-2.0016075748,0.7526566516,-0.7564275246 C,0,0.6431071468,-0.675657065,-0.9862653739 H,0,0.4071219896,-1.3619589374,-1.7771904289 C,0,0.6600603785,0.7242724096,-0.9377069953 H,0,0.4408584709,1.4692838941,-1.6787416495 H,0,-0.9237729556,2.4378411554,0.0596733178 H,0,-0.9821117436,-2.4161991747,-0.1101723874 C,0,-0.7731147743,0.7285507857,1.4355865372 H,0,0.2090727851,1.0939618195,1.7972440802 H,0,-1.5188127534,1.0838354861,2.1772662972 C,0,-0.7920305847,-0.8113677238,1.3817933298 H,0,0.1803113802,-1.22517414,1.7168791602 H,0,-1.5473803777,-1.1990949154,2.0969884764 O,0,1.6995776268,1.1468519699,-0.0800497274 O,0,1.6713454245,-1.1816353702,-0.1606764947 C,0,2.3249056968,-0.0454078946,0.4647978973 H,0,2.1354348404,-0.0804660199,1.545311615 H,0,3.3806883272,-0.0477289693,0.1625807145 H,0,-2.587874357,-1.164405456,-1.5750119895 H,0,-2.5580784837,1.3304150703,-1.4875383728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1443 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,20) 2.2702 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(15,20) 2.2721 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9421 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 121.1549 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 120.1488 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6279 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6829 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.1829 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.0349 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 97.2455 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 114.8022 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 95.621 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.6859 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.1919 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.0247 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 97.2337 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 114.802 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9443 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 120.1478 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 121.1537 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8302 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.7812 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 102.6277 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.8453 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 111.2043 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 109.2036 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.752 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8303 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 102.6299 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.8503 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 109.2055 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 111.2143 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.9046 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.9322 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8079 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.7643 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.5883 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.5663 calculate D2E/DX2 analytically ! ! A37 A(11,12,20) 123.0294 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.8066 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.9058 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.9294 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 110.5913 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.5656 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.7648 calculate D2E/DX2 analytically ! ! A44 A(14,15,20) 122.9469 calculate D2E/DX2 analytically ! ! A45 A(7,17,19) 107.4028 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 107.4018 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 106.673 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 108.7362 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 108.2056 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 108.7415 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 108.207 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 115.901 calculate D2E/DX2 analytically ! ! A53 A(12,20,15) 61.45 calculate D2E/DX2 analytically ! ! A54 A(12,20,19) 103.8401 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 103.8263 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.4662 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.2803 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.3002 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 103.598 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) 0.7839 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -154.6356 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0041 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 170.1716 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) -170.164 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0035 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -75.2959 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 58.2504 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.4541 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 46.828 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.6257 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.422 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 163.2515 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.2022 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 52.0015 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.6491 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5692 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.5415 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 67.2049 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.7153 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.6046 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.5599 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.6398 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.2495 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.4624 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -103.6012 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.2607 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) -0.8029 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.2878 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 154.6485 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -58.2785 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 75.2659 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.4738 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 179.5981 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -46.8575 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.4029 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.1795 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -163.276 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -52.0157 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.51 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -87.6004 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.5938 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.6694 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.5589 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -67.2469 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.6683 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.2212 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.5846 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0165 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -103.4796 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 110.7875 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 103.5388 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0427 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -145.6902 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -110.7654 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 145.7385 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) 0.0056 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -112.1003 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 155.3033 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 2.0684 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 112.0603 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -2.0773 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -155.34 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,20) -98.6539 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,20) 145.0847 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,20) 26.5448 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) 0.0359 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.5773 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -120.2202 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.5026 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) 0.0388 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.2413 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 120.2969 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.1617 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) 0.0408 calculate D2E/DX2 analytically ! ! D80 D(11,12,20,15) -29.1289 calculate D2E/DX2 analytically ! ! D81 D(11,12,20,19) 69.2752 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,20) 98.6425 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,20) -26.5575 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,20) -145.0985 calculate D2E/DX2 analytically ! ! D85 D(14,15,20,12) 29.1284 calculate D2E/DX2 analytically ! ! D86 D(14,15,20,19) -69.2986 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,18) 3.281 calculate D2E/DX2 analytically ! ! D88 D(7,17,19,20) -113.8325 calculate D2E/DX2 analytically ! ! D89 D(7,17,19,21) 119.5033 calculate D2E/DX2 analytically ! ! D90 D(5,18,19,17) -3.2776 calculate D2E/DX2 analytically ! ! D91 D(5,18,19,20) 113.8324 calculate D2E/DX2 analytically ! ! D92 D(5,18,19,21) -119.499 calculate D2E/DX2 analytically ! ! D93 D(17,19,20,12) 26.1717 calculate D2E/DX2 analytically ! ! D94 D(17,19,20,15) 89.667 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,12) -89.6142 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,15) -26.1189 calculate D2E/DX2 analytically ! ! D97 D(21,19,20,12) 148.2758 calculate D2E/DX2 analytically ! ! D98 D(21,19,20,15) -148.2289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018424 -0.652701 -0.805690 2 6 0 -1.132303 -1.344100 0.013295 3 6 0 -1.099881 1.363682 0.108113 4 6 0 -2.001608 0.752657 -0.756428 5 6 0 0.643107 -0.675657 -0.986265 6 1 0 0.407122 -1.361959 -1.777190 7 6 0 0.660060 0.724272 -0.937707 8 1 0 0.440858 1.469284 -1.678742 9 1 0 -0.923773 2.437841 0.059673 10 1 0 -0.982112 -2.416199 -0.110172 11 6 0 -0.773115 0.728551 1.435587 12 1 0 0.209073 1.093962 1.797244 13 1 0 -1.518813 1.083835 2.177266 14 6 0 -0.792031 -0.811368 1.381793 15 1 0 0.180311 -1.225174 1.716879 16 1 0 -1.547380 -1.199095 2.096988 17 8 0 1.699578 1.146852 -0.080050 18 8 0 1.671345 -1.181635 -0.160676 19 6 0 2.324906 -0.045408 0.464798 20 1 0 2.135435 -0.080466 1.545312 21 1 0 3.380688 -0.047729 0.162581 22 1 0 -2.587874 -1.164405 -1.575012 23 1 0 -2.558078 1.330415 -1.487538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390676 0.000000 3 C 2.396781 2.709636 0.000000 4 C 1.406322 2.396780 1.390645 0.000000 5 C 2.667748 2.144299 2.897339 3.014535 0.000000 6 H 2.707421 2.361353 3.640679 3.363857 1.073435 7 C 3.014591 2.897436 2.144756 2.667985 1.400874 8 H 3.363496 3.640461 2.361753 2.707371 2.263007 9 H 3.390954 3.787970 1.089577 2.160462 3.639089 10 H 2.160466 1.089586 3.788010 3.390968 2.537393 11 C 2.912383 2.539254 1.507433 2.512907 3.137332 12 H 3.845496 3.305436 2.153897 3.394825 3.326840 13 H 3.487578 3.275215 2.129604 2.991543 4.216354 14 C 2.512827 1.507440 2.539267 2.912256 2.772317 15 H 3.394925 2.153903 3.305934 3.845755 2.796988 16 H 2.990982 2.129576 3.274707 3.486781 3.818203 17 O 4.193862 3.772679 2.814141 3.783074 2.293228 18 O 3.782884 2.813735 3.772345 4.193684 1.412404 19 C 4.565901 3.720584 3.720474 4.565853 2.308949 20 H 4.807203 3.823866 3.823398 4.806997 2.998362 21 H 5.518510 4.697867 4.697930 5.518542 3.034550 22 H 1.085344 2.161874 3.382050 2.165391 3.320352 23 H 2.165386 3.382066 2.161839 1.085351 3.810930 6 7 8 9 10 6 H 0.000000 7 C 2.262978 0.000000 8 H 2.833155 1.073417 0.000000 9 H 4.425362 2.537639 2.412967 0.000000 10 H 2.412538 3.639245 4.425182 4.857361 0.000000 11 C 4.010627 2.772459 3.423661 2.199434 3.510342 12 H 4.341354 2.796429 3.503865 2.471539 4.168739 13 H 5.032779 3.818355 4.342543 2.582945 4.215527 14 C 3.423492 3.137968 4.011018 3.510373 2.199449 15 H 3.504094 3.328262 4.342606 4.169294 2.471414 16 H 4.342334 4.216813 5.032840 4.215073 2.583105 17 O 3.293154 1.412355 2.060134 2.927139 4.459563 18 O 2.060072 2.293242 3.293326 4.459126 2.927035 19 C 3.230745 2.308926 3.230896 4.109083 4.109453 20 H 3.958322 2.998285 3.958261 4.231754 4.232656 21 H 3.785764 3.034540 3.786079 4.971623 4.971727 22 H 3.008306 3.810819 4.015010 4.291574 2.508230 23 H 4.015618 3.320563 3.008233 2.508229 4.291611 11 12 13 14 15 11 C 0.000000 12 H 1.108609 0.000000 13 H 1.110127 1.769211 0.000000 14 C 1.540974 2.192051 2.180088 0.000000 15 H 2.192074 2.320706 2.903533 1.108588 0.000000 16 H 2.180082 2.903977 2.284520 1.110131 1.769204 17 O 2.930245 2.397631 3.931601 3.489946 3.341202 18 O 3.488876 3.339167 4.558009 2.929937 2.397977 19 C 3.337540 2.747785 4.356823 3.338093 2.749335 20 H 3.020962 2.270159 3.886964 3.021756 2.272070 21 H 4.413302 3.746295 5.417057 4.413752 3.747617 22 H 3.992535 4.929021 4.503007 3.477411 4.301522 23 H 3.477498 4.301492 3.817285 3.992396 4.929311 16 17 18 19 20 16 H 0.000000 17 O 4.559134 0.000000 18 O 3.931609 2.330054 0.000000 19 C 4.357710 1.452370 1.452368 0.000000 20 H 3.888291 2.082806 2.082870 1.097560 0.000000 21 H 5.417881 2.076542 2.076558 1.098188 1.861094 22 H 3.816729 5.095004 4.487939 5.435843 5.763766 23 H 4.502084 4.488024 5.094996 5.435811 5.763491 21 22 23 21 H 0.000000 22 H 6.315848 0.000000 23 H 6.315942 2.496531 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 -2.023453 -0.702531 -0.703046 2 6 0 -1.094285 -1.354770 0.100205 3 6 0 -1.094026 1.354865 0.101843 4 6 0 -2.023327 0.703790 -0.702143 5 6 0 0.628109 -0.700019 -0.996462 6 1 0 0.368016 -1.415870 -1.752882 7 6 0 0.628414 0.700855 -0.996085 8 1 0 0.368094 1.417285 -1.751853 9 1 0 -0.934483 2.428743 0.009583 10 1 0 -0.935160 -2.428618 0.006782 11 6 0 -0.702873 0.769687 1.434855 12 1 0 0.288787 1.158976 1.741578 13 1 0 -1.421161 1.141368 2.195313 14 6 0 -0.703492 -0.771287 1.434073 15 1 0 0.287609 -1.161730 1.741059 16 1 0 -1.422625 -1.143151 2.193648 17 8 0 1.697594 1.165011 -0.198489 18 8 0 1.697059 -1.165043 -0.198975 19 6 0 2.361301 -0.000286 0.359144 20 1 0 2.218254 -0.000421 1.447342 21 1 0 3.403271 -0.000438 0.012278 22 1 0 -2.618098 -1.247124 -1.429535 23 1 0 -2.617931 1.249407 -1.427909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999783 1.0978090 1.0232012 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.823771455746 -1.327591062015 -1.328563709600 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.067898545513 -2.560144726329 0.189360034057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067410400111 2.560324631163 0.192455436407 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.823534630899 1.329971146152 -1.326858076140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.186954556081 -1.322844613051 -1.883039794501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.695449328466 -2.675606325660 -3.312466117676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.187530888259 1.324423366278 -1.882327433013 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.695595994363 2.678280037469 -3.310521614041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.765917775859 4.589658283488 0.018109071727 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.767196254547 -4.589422629476 0.012816222113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.328237917897 1.454497599149 2.711482595081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 0.545727554265 2.190146628890 3.291104815423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -2.685605839211 2.156873563921 4.148540287997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.329406860575 -1.457520423553 2.710005235478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.543501799439 -2.195351878581 3.290125337640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.688372147554 -2.160241641217 4.145393713244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.207988023070 2.201551685440 -0.375089983024 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.206976276473 -2.201611787240 -0.376008203748 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.462211367695 -0.000540473084 0.678683498886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 4.191893041405 -0.000796288671 2.735080585525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 6.431249657038 -0.000827283180 0.023202672053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.947488745537 -2.356721941645 -2.701429196599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.947173016374 2.361037620804 -2.698357003168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 383.3643788835 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\Exo transition state optimisation unfrozen PM6 ex 2 jjr115.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) = -0.543298805570E-02 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=5.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.07D-06 Max=8.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.47D-07 Max=1.33D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.56D-08 Max=4.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.51D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.66D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05036 0.35478 0.01490 0.14099 0.38425 2 1PX 0.02395 0.08928 0.00889 0.01442 -0.01184 3 1PY 0.00885 0.06364 -0.01135 0.03196 0.09530 4 1PZ 0.01353 0.07427 0.00398 -0.03791 -0.02309 5 2 C 1S 0.07567 0.34948 0.04547 -0.01403 0.04306 6 1PX 0.01825 -0.03886 0.01519 -0.02023 -0.12733 7 1PY 0.02592 0.10882 -0.00253 -0.00159 0.03225 8 1PZ 0.00112 0.00656 -0.00276 -0.13299 -0.13710 9 3 C 1S 0.07568 0.34941 -0.04567 -0.01425 0.04440 10 1PX 0.01825 -0.03888 -0.01514 -0.02027 -0.12745 11 1PY -0.02592 -0.10882 -0.00246 0.00175 -0.03201 12 1PZ 0.00109 0.00642 0.00276 -0.13299 -0.13714 13 4 C 1S 0.05036 0.35476 -0.01514 0.14089 0.38496 14 1PX 0.02395 0.08926 -0.00894 0.01437 -0.01162 15 1PY -0.00887 -0.06377 -0.01130 -0.03198 -0.09477 16 1PZ 0.01352 0.07418 -0.00403 -0.03798 -0.02302 17 5 C 1S 0.29178 0.07915 0.15747 0.36394 -0.22076 18 1PX 0.13047 -0.09774 0.11557 -0.00269 -0.01704 19 1PY 0.07001 0.01760 -0.11107 0.07827 -0.04163 20 1PZ 0.10480 -0.00688 0.08465 -0.04909 0.00416 21 6 H 1S 0.07241 0.05050 0.06543 0.16180 -0.08353 22 7 C 1S 0.29182 0.07900 -0.15745 0.36392 -0.22054 23 1PX 0.13048 -0.09780 -0.11554 -0.00272 -0.01716 24 1PY -0.07010 -0.01766 -0.11100 -0.07826 0.04180 25 1PZ 0.10478 -0.00695 -0.08469 -0.04912 0.00420 26 8 H 1S 0.07241 0.05045 -0.06544 0.16178 -0.08333 27 9 H 1S 0.02719 0.11185 -0.02573 0.00004 -0.00025 28 10 H 1S 0.02718 0.11189 0.02567 0.00015 -0.00089 29 11 C 1S 0.08109 0.32366 -0.02510 -0.30799 -0.28333 30 1PX 0.01142 -0.03525 -0.00480 -0.00650 -0.03093 31 1PY -0.01306 -0.04994 -0.01501 0.05624 0.05035 32 1PZ -0.02367 -0.07934 0.01048 -0.03808 -0.04072 33 12 H 1S 0.04721 0.11255 -0.02054 -0.14383 -0.13411 34 13 H 1S 0.02515 0.12580 -0.00901 -0.14073 -0.12397 35 14 C 1S 0.08106 0.32370 0.02491 -0.30786 -0.28400 36 1PX 0.01142 -0.03519 0.00483 -0.00654 -0.03090 37 1PY 0.01310 0.05002 -0.01503 -0.05627 -0.04989 38 1PZ -0.02365 -0.07931 -0.01046 -0.03817 -0.04055 39 15 H 1S 0.04715 0.11258 0.02047 -0.14374 -0.13444 40 16 H 1S 0.02514 0.12583 0.00893 -0.14066 -0.12426 41 17 O 1S 0.47139 -0.14708 -0.62415 -0.04703 0.05186 42 1PX -0.05747 -0.03523 0.05471 -0.16514 0.14863 43 1PY -0.21079 0.05209 0.08851 0.04785 -0.05377 44 1PZ -0.03225 -0.00504 0.03465 -0.15667 0.10291 45 18 O 1S 0.47124 -0.14669 0.62434 -0.04706 0.05213 46 1PX -0.05735 -0.03532 -0.05463 -0.16514 0.14880 47 1PY 0.21081 -0.05202 0.08865 -0.04771 0.05372 48 1PZ -0.03216 -0.00510 -0.03462 -0.15668 0.10299 49 19 C 1S 0.33188 -0.11906 0.00010 -0.34957 0.29624 50 1PX -0.15155 0.02324 -0.00008 -0.02437 0.03454 51 1PY 0.00009 -0.00009 -0.25060 0.00001 -0.00010 52 1PZ -0.11793 0.04121 -0.00009 -0.04429 0.00187 53 20 H 1S 0.10830 -0.02761 0.00002 -0.18248 0.12006 54 21 H 1S 0.10120 -0.04737 0.00004 -0.15741 0.14582 55 22 H 1S 0.01265 0.10627 0.00629 0.06577 0.16435 56 23 H 1S 0.01265 0.10627 -0.00637 0.06573 0.16467 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23823 -0.07759 -0.00973 0.29746 -0.19333 2 1PX 0.07870 0.02543 -0.00876 0.01655 0.17506 3 1PY -0.16936 -0.01742 0.00568 -0.19917 -0.22363 4 1PZ 0.06379 -0.01099 0.02736 -0.01143 0.15029 5 2 C 1S 0.45400 -0.02352 0.05743 0.06509 0.36563 6 1PX -0.03401 0.04071 -0.02491 -0.17613 0.02616 7 1PY -0.01880 0.00081 0.00319 0.00882 -0.13714 8 1PZ 0.00188 -0.01775 0.11106 -0.23803 -0.01599 9 3 C 1S -0.45389 -0.02359 -0.05766 -0.06516 0.36560 10 1PX 0.03362 0.04075 0.02480 0.17618 0.02626 11 1PY -0.01887 -0.00080 0.00323 0.00847 0.13715 12 1PZ -0.00223 -0.01766 -0.11101 0.23801 -0.01585 13 4 C 1S -0.23721 -0.07770 0.00983 -0.29735 -0.19337 14 1PX -0.07879 0.02541 0.00867 -0.01663 0.17512 15 1PY -0.16952 0.01735 0.00560 -0.19926 0.22339 16 1PZ -0.06404 -0.01097 -0.02741 0.01112 0.15055 17 5 C 1S 0.08209 0.26150 -0.33691 -0.09362 -0.04205 18 1PX -0.05061 -0.11492 -0.02719 -0.02451 -0.06287 19 1PY -0.05911 0.21541 0.22904 0.06338 -0.08136 20 1PZ 0.00119 -0.11221 0.03621 -0.00891 0.03020 21 6 H 1S 0.07168 0.10572 -0.25179 -0.05407 0.01545 22 7 C 1S -0.08292 0.26143 0.33701 0.09355 -0.04184 23 1PX 0.05054 -0.11504 0.02724 0.02452 -0.06278 24 1PY -0.05890 -0.21535 0.22896 0.06344 0.08150 25 1PZ -0.00119 -0.11230 -0.03613 0.00899 0.03024 26 8 H 1S -0.07200 0.10567 0.25182 0.05404 0.01560 27 9 H 1S -0.21778 -0.00845 -0.01288 -0.01918 0.25249 28 10 H 1S 0.21778 -0.00842 0.01272 0.01913 0.25249 29 11 C 1S -0.23487 -0.02631 -0.17092 0.31603 -0.15477 30 1PX 0.02795 0.02644 0.01186 0.02762 -0.03886 31 1PY -0.13933 0.00034 -0.09402 0.17129 0.15163 32 1PZ 0.07877 -0.00223 -0.00723 0.03237 -0.19127 33 12 H 1S -0.10614 0.00706 -0.09155 0.19323 -0.08798 34 13 H 1S -0.11116 -0.02193 -0.10079 0.17612 -0.10279 35 14 C 1S 0.23415 -0.02643 0.17105 -0.31601 -0.15476 36 1PX -0.02808 0.02640 -0.01194 -0.02746 -0.03890 37 1PY -0.13937 -0.00030 -0.09393 0.17135 -0.15141 38 1PZ -0.07903 -0.00224 0.00725 -0.03217 -0.19144 39 15 H 1S 0.10581 0.00694 0.09162 -0.19322 -0.08799 40 16 H 1S 0.11084 -0.02199 0.10088 -0.17609 -0.10276 41 17 O 1S 0.09106 -0.37409 -0.10983 -0.04677 0.03738 42 1PX 0.05536 0.09071 -0.28283 -0.11644 0.01509 43 1PY -0.02235 -0.16771 0.06261 0.02367 0.03605 44 1PZ 0.02415 0.07008 -0.24508 -0.06975 0.03425 45 18 O 1S -0.09081 -0.37416 0.10972 0.04685 0.03744 46 1PX -0.05485 0.09072 0.28287 0.11638 0.01530 47 1PY -0.02216 0.16760 0.06245 0.02352 -0.03603 48 1PZ -0.02381 0.07009 0.24513 0.06978 0.03442 49 19 C 1S 0.00050 0.43113 0.00009 -0.00008 0.04223 50 1PX 0.00008 0.09795 -0.00004 -0.00007 0.02503 51 1PY 0.06683 0.00001 -0.27615 -0.10150 -0.00011 52 1PZ 0.00001 0.08086 -0.00005 0.00002 0.01772 53 20 H 1S 0.00020 0.23108 0.00003 0.00001 0.02118 54 21 H 1S 0.00025 0.23010 0.00005 -0.00007 0.03095 55 22 H 1S 0.10929 -0.03508 -0.01378 0.19247 -0.13854 56 23 H 1S -0.10886 -0.03514 0.01384 -0.19240 -0.13856 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 1 1 C 1S 0.01422 0.02925 0.03596 -0.23070 -0.01955 2 1PX -0.06882 -0.07031 -0.19181 0.12889 0.05230 3 1PY -0.06247 -0.03245 -0.19562 0.13109 -0.06927 4 1PZ -0.11718 -0.16553 -0.15890 0.10424 -0.04270 5 2 C 1S -0.02668 -0.01454 0.05574 0.22121 -0.00882 6 1PX 0.01840 0.11321 -0.03114 0.13849 -0.00539 7 1PY -0.12929 -0.12156 -0.29053 -0.17469 -0.02478 8 1PZ -0.04001 -0.06274 0.01489 -0.00386 -0.08065 9 3 C 1S -0.02668 -0.01477 0.05591 -0.22115 -0.00985 10 1PX 0.01835 0.11309 -0.03094 -0.13858 -0.00531 11 1PY 0.12928 0.12151 0.29061 -0.17464 0.02431 12 1PZ -0.03980 -0.06277 0.01526 0.00370 -0.08098 13 4 C 1S 0.01428 0.02947 0.03579 0.23072 -0.01903 14 1PX -0.06883 -0.07038 -0.19170 -0.12892 0.05197 15 1PY 0.06267 0.03281 0.19576 0.13127 0.06957 16 1PZ -0.11709 -0.16559 -0.15859 -0.10401 -0.04327 17 5 C 1S 0.07135 0.01609 -0.04088 0.03960 0.02089 18 1PX -0.05317 -0.09266 0.14226 -0.10790 -0.25391 19 1PY -0.25464 -0.06640 0.09471 -0.02864 0.18105 20 1PZ -0.25147 0.13365 0.03156 -0.05788 -0.20192 21 6 H 1S 0.26672 0.00216 -0.09414 0.08626 0.07091 22 7 C 1S 0.07135 0.01614 -0.04090 -0.03970 0.02242 23 1PX -0.05312 -0.09264 0.14225 0.10816 -0.25538 24 1PY 0.25481 0.06640 -0.09483 -0.02869 -0.17989 25 1PZ -0.25131 0.13364 0.03160 0.05789 -0.20403 26 8 H 1S 0.26671 0.00226 -0.09426 -0.08639 0.07345 27 9 H 1S 0.07858 0.08642 0.20893 -0.24495 0.01391 28 10 H 1S 0.07863 0.08659 0.20879 0.24497 0.01476 29 11 C 1S 0.03709 -0.02632 0.01669 0.16839 0.00888 30 1PX 0.01443 0.23290 -0.02049 0.00312 0.01575 31 1PY 0.03128 0.06309 0.14503 0.06463 -0.02047 32 1PZ 0.12963 0.02858 0.14810 0.17463 0.08651 33 12 H 1S 0.05286 0.16728 0.04673 0.12668 0.02243 34 13 H 1S 0.07542 -0.08118 0.11860 0.17286 0.03386 35 14 C 1S 0.03703 -0.02636 0.01680 -0.16836 0.00823 36 1PX 0.01445 0.23277 -0.02054 -0.00292 0.01546 37 1PY -0.03139 -0.06330 -0.14521 0.06489 0.02060 38 1PZ 0.12957 0.02842 0.14806 -0.17460 0.08567 39 15 H 1S 0.05292 0.16710 0.04693 -0.12670 0.02177 40 16 H 1S 0.07532 -0.08129 0.11864 -0.17289 0.03320 41 17 O 1S 0.14365 -0.00057 -0.12564 0.02625 0.15289 42 1PX 0.11176 -0.23596 0.02275 -0.12719 0.31887 43 1PY 0.27360 0.06626 -0.21348 0.04256 0.00345 44 1PZ -0.09813 0.21833 -0.10829 -0.11807 0.29475 45 18 O 1S 0.14364 -0.00053 -0.12564 -0.02645 0.15351 46 1PX 0.11166 -0.23601 0.02292 0.12729 0.31663 47 1PY -0.27357 -0.06628 0.21349 0.04271 -0.00467 48 1PZ -0.09826 0.21825 -0.10817 0.11773 0.29353 49 19 C 1S 0.09886 0.01921 -0.03062 0.00000 -0.14286 50 1PX 0.32122 -0.22122 -0.05172 0.00006 -0.31590 51 1PY -0.00009 -0.00001 0.00003 -0.15653 0.00140 52 1PZ 0.05330 0.41437 -0.23576 -0.00027 -0.15187 53 20 H 1S 0.07023 0.30833 -0.16745 -0.00016 -0.15713 54 21 H 1S 0.23988 -0.20490 -0.00458 0.00011 -0.25919 55 22 H 1S 0.10087 0.11972 0.21952 -0.25448 0.01342 56 23 H 1S 0.10091 0.11994 0.21935 0.25448 0.01421 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 1 1 C 1S -0.05159 0.00187 -0.00950 0.01731 0.01886 2 1PX 0.03338 0.00214 -0.24109 0.18620 0.03791 3 1PY 0.02492 0.11416 0.28000 0.02368 0.16955 4 1PZ 0.07539 -0.12494 -0.07018 0.24707 0.07132 5 2 C 1S 0.11598 0.02132 0.01450 0.08572 -0.00381 6 1PX -0.01804 0.20345 0.15314 -0.15798 0.00601 7 1PY -0.06125 0.01625 -0.04546 0.38785 -0.01152 8 1PZ 0.04938 0.02954 0.35745 0.06311 0.01687 9 3 C 1S -0.11585 0.02152 0.01444 -0.08575 -0.00381 10 1PX 0.01816 0.20345 0.15333 0.15799 0.00620 11 1PY -0.06132 -0.01620 0.04509 0.38787 0.01163 12 1PZ -0.04865 0.02945 0.35750 -0.06290 0.01677 13 4 C 1S 0.05175 0.00171 -0.00943 -0.01732 0.01886 14 1PX -0.03391 0.00226 -0.24128 -0.18608 0.03786 15 1PY 0.02442 -0.11408 -0.27981 0.02425 -0.16965 16 1PZ -0.07510 -0.12492 -0.07071 -0.24705 0.07097 17 5 C 1S -0.19187 -0.03198 0.03621 0.03520 -0.06868 18 1PX 0.17447 -0.05632 -0.03748 0.02209 0.08313 19 1PY 0.11764 0.01996 0.06591 -0.00331 -0.37825 20 1PZ 0.25388 0.04587 -0.06041 -0.03272 -0.18595 21 6 H 1S -0.31490 -0.03723 0.01941 0.02156 0.23010 22 7 C 1S 0.19165 -0.03212 0.03614 -0.03518 -0.06862 23 1PX -0.17245 -0.05615 -0.03751 -0.02213 0.08312 24 1PY 0.11927 -0.02006 -0.06590 -0.00353 0.37833 25 1PZ -0.25208 0.04601 -0.06035 0.03285 -0.18553 26 8 H 1S 0.31427 -0.03743 0.01931 -0.02171 0.23004 27 9 H 1S -0.09272 0.02022 0.03742 0.26622 0.01291 28 10 H 1S 0.09268 0.02000 0.03737 -0.26625 0.01278 29 11 C 1S 0.07154 0.02974 -0.00610 -0.03422 -0.00925 30 1PX 0.03929 0.37881 -0.19577 0.19729 0.07142 31 1PY 0.02619 -0.00869 0.26796 0.01258 0.07335 32 1PZ 0.10002 -0.20952 -0.22502 0.13325 0.00885 33 12 H 1S 0.08443 0.18890 -0.10305 0.14747 0.06246 34 13 H 1S 0.07009 -0.26064 0.04162 -0.04023 -0.01857 35 14 C 1S -0.07158 0.02984 -0.00610 0.03423 -0.00920 36 1PX -0.03916 0.37901 -0.19601 -0.19713 0.07108 37 1PY 0.02606 0.00857 -0.26755 0.01293 -0.07344 38 1PZ -0.10090 -0.20924 -0.22538 -0.13319 0.00882 39 15 H 1S -0.08453 0.18905 -0.10316 -0.14741 0.06227 40 16 H 1S -0.07048 -0.26061 0.04172 0.04029 -0.01841 41 17 O 1S -0.08332 0.00326 0.04434 0.01782 -0.12843 42 1PX 0.27750 0.12083 0.04540 -0.06770 0.01398 43 1PY -0.12368 -0.01064 0.06047 0.07625 -0.29025 44 1PZ 0.15889 -0.06725 0.07994 0.10098 -0.06298 45 18 O 1S 0.08207 0.00317 0.04430 -0.01774 -0.12834 46 1PX -0.27992 0.12098 0.04550 0.06779 0.01444 47 1PY -0.12332 0.01069 -0.06044 0.07608 0.29007 48 1PZ -0.16152 -0.06700 0.07988 -0.10103 -0.06325 49 19 C 1S 0.00053 -0.04240 -0.00935 -0.00005 0.06156 50 1PX 0.00147 0.16947 -0.03565 0.00015 -0.35319 51 1PY 0.33312 -0.00012 -0.00006 -0.03268 0.00017 52 1PZ 0.00037 -0.31606 0.06648 -0.00006 -0.10020 53 20 H 1S 0.00040 -0.24251 0.03332 -0.00005 0.00032 54 21 H 1S 0.00117 0.16525 -0.04649 0.00010 -0.20864 55 22 H 1S -0.08436 0.01889 0.02531 -0.19944 -0.10406 56 23 H 1S 0.08433 0.01865 0.02551 0.19948 -0.10398 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04980 0.01925 -0.03625 0.03288 -0.03489 2 1PX -0.14917 0.00571 -0.09589 -0.12837 0.11434 3 1PY -0.27617 -0.00533 -0.00194 -0.13908 0.00584 4 1PZ -0.14299 -0.02188 -0.01908 0.20972 0.11033 5 2 C 1S 0.01073 0.00471 -0.01379 0.01670 -0.03820 6 1PX 0.03085 0.05488 -0.08413 -0.21095 -0.15258 7 1PY 0.07753 0.05128 -0.21806 0.03122 -0.11157 8 1PZ 0.09087 -0.01564 0.06867 0.11268 -0.19979 9 3 C 1S 0.01073 -0.00473 0.01375 0.01675 0.03818 10 1PX 0.03069 -0.05488 0.08384 -0.21094 0.15280 11 1PY -0.07752 0.05155 -0.21802 -0.03119 -0.11178 12 1PZ 0.09080 0.01547 -0.06897 0.11247 0.19938 13 4 C 1S -0.04985 -0.01910 0.03628 0.03283 0.03487 14 1PX -0.14912 -0.00526 0.09587 -0.12826 -0.11407 15 1PY 0.27636 -0.00633 -0.00180 0.13883 0.00588 16 1PZ -0.14257 0.02227 0.01926 0.20995 -0.11059 17 5 C 1S -0.01076 0.07850 0.00363 -0.01107 0.01929 18 1PX -0.00320 0.06743 0.17485 0.23581 -0.05473 19 1PY -0.12811 0.02943 0.03171 0.18116 -0.01859 20 1PZ -0.04949 0.19026 -0.06360 -0.23218 0.04649 21 6 H 1S 0.08637 -0.08726 -0.01584 -0.03593 0.01336 22 7 C 1S -0.01099 -0.07850 -0.00362 -0.01107 -0.01934 23 1PX -0.00341 -0.06743 -0.17471 0.23584 0.05473 24 1PY 0.12823 0.02954 0.03136 -0.18114 -0.01852 25 1PZ -0.04994 -0.19010 0.06362 -0.23246 -0.04647 26 8 H 1S 0.08662 0.08716 0.01569 -0.03599 -0.01339 27 9 H 1S -0.05416 0.03213 -0.14366 -0.05207 -0.06755 28 10 H 1S 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0.00002 -0.00366 55 22 H 1S -0.11814 0.03725 0.01894 0.18668 0.22842 56 23 H 1S -0.11819 0.03730 -0.01892 -0.18667 0.22850 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.04203 -0.20565 -0.31089 -0.03003 -0.08701 2 1PX -0.00136 0.08879 0.15958 -0.15223 -0.20058 3 1PY 0.09063 0.17997 -0.10883 -0.02314 -0.25284 4 1PZ -0.01821 0.10946 0.19181 -0.14808 -0.24519 5 2 C 1S 0.09349 0.18469 -0.18496 0.09367 0.00794 6 1PX -0.07741 -0.02566 -0.05270 -0.08317 -0.07895 7 1PY -0.05194 -0.20418 0.20870 0.04547 0.32539 8 1PZ -0.00150 -0.03760 -0.03980 -0.08563 0.03236 9 3 C 1S -0.09380 0.18445 0.18513 -0.09382 -0.00777 10 1PX 0.07714 -0.02556 0.05284 0.08331 0.07853 11 1PY -0.05260 0.20398 0.20884 0.04526 0.32552 12 1PZ 0.00137 -0.03736 0.04007 0.08584 -0.03276 13 4 C 1S 0.04170 -0.20591 0.31082 0.03035 0.08608 14 1PX 0.00142 0.08895 -0.15955 0.15218 0.20068 15 1PY 0.09043 -0.17996 -0.10864 -0.02310 -0.25393 16 1PZ 0.01838 0.10945 -0.19187 0.14795 0.24517 17 5 C 1S 0.00296 -0.01427 0.00689 0.00474 -0.00404 18 1PX -0.00102 0.00288 -0.01418 0.01212 -0.00096 19 1PY -0.00081 0.01275 -0.02185 0.00371 -0.01158 20 1PZ 0.00153 0.00166 -0.00440 0.00306 -0.00902 21 6 H 1S 0.00170 0.01987 -0.02895 0.00349 -0.00984 22 7 C 1S -0.00289 -0.01427 -0.00690 -0.00474 0.00407 23 1PX 0.00100 0.00286 0.01418 -0.01213 0.00100 24 1PY -0.00074 -0.01268 -0.02186 0.00372 -0.01157 25 1PZ -0.00158 0.00161 0.00437 -0.00308 0.00904 26 8 H 1S -0.00182 0.01981 0.02895 -0.00351 0.00982 27 9 H 1S 0.10330 -0.30072 -0.29268 0.01195 -0.25928 28 10 H 1S -0.10250 -0.30106 0.29238 -0.01178 0.25908 29 11 C 1S 0.06993 -0.17846 -0.07997 -0.34700 0.20325 30 1PX -0.43277 -0.02854 -0.05014 -0.12568 -0.04754 31 1PY 0.01652 -0.11678 -0.09686 -0.06342 -0.05361 32 1PZ 0.14260 -0.10123 0.01049 -0.21321 0.00602 33 12 H 1S 0.28225 0.19469 0.11934 0.37974 -0.07876 34 13 H 1S -0.40597 0.17568 0.04290 0.27869 -0.13898 35 14 C 1S -0.07018 -0.17828 0.07969 0.34689 -0.20195 36 1PX 0.43304 -0.02835 0.05004 0.12556 0.04782 37 1PY 0.01639 0.11700 -0.09671 -0.06367 -0.05441 38 1PZ -0.14256 -0.10097 -0.01068 0.21318 -0.00571 39 15 H 1S -0.28214 0.19456 -0.11907 -0.37972 0.07750 40 16 H 1S 0.40641 0.17551 -0.04263 -0.27855 0.13805 41 17 O 1S -0.00008 0.00125 -0.00093 0.00096 -0.00030 42 1PX 0.00272 -0.00201 -0.00144 0.00702 -0.00113 43 1PY -0.00381 0.00067 0.00269 -0.00713 0.00351 44 1PZ -0.00370 -0.00979 -0.00166 -0.01181 0.00207 45 18 O 1S 0.00009 0.00125 0.00094 -0.00095 0.00029 46 1PX -0.00270 -0.00202 0.00144 -0.00702 0.00112 47 1PY -0.00379 -0.00067 0.00269 -0.00713 0.00348 48 1PZ 0.00368 -0.00979 0.00165 0.01178 -0.00200 49 19 C 1S 0.00006 0.02496 0.00004 0.00007 -0.00007 50 1PX 0.00002 0.00725 0.00002 0.00003 -0.00003 51 1PY -0.00717 -0.00001 0.00113 -0.01216 0.00393 52 1PZ 0.00008 0.02461 0.00004 0.00007 -0.00009 53 20 H 1S -0.00016 -0.05202 -0.00008 -0.00016 0.00018 54 21 H 1S -0.00003 -0.01282 -0.00002 -0.00004 0.00004 55 22 H 1S 0.06372 0.32985 0.35435 -0.14245 -0.27439 56 23 H 1S -0.06334 0.33016 -0.35418 0.14204 0.27554 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21728 2 1PX 0.02962 3 1PY 0.17189 4 1PZ 0.07055 5 2 C 1S 0.02705 6 1PX -0.12037 7 1PY -0.00309 8 1PZ -0.17857 9 3 C 1S 0.02713 10 1PX -0.12071 11 1PY 0.00209 12 1PZ -0.17838 13 4 C 1S -0.21755 14 1PX 0.02878 15 1PY -0.17102 16 1PZ 0.06930 17 5 C 1S 0.00728 18 1PX 0.00838 19 1PY -0.00429 20 1PZ 0.00744 21 6 H 1S -0.00401 22 7 C 1S 0.00725 23 1PX 0.00837 24 1PY 0.00432 25 1PZ 0.00739 26 8 H 1S -0.00404 27 9 H 1S -0.01426 28 10 H 1S -0.01521 29 11 C 1S 0.31566 30 1PX 0.06483 31 1PY 0.18800 32 1PZ 0.08944 33 12 H 1S -0.30320 34 13 H 1S -0.23628 35 14 C 1S 0.31680 36 1PX 0.06459 37 1PY -0.18800 38 1PZ 0.08949 39 15 H 1S -0.30393 40 16 H 1S -0.23706 41 17 O 1S -0.00268 42 1PX -0.00288 43 1PY 0.00665 44 1PZ 0.01517 45 18 O 1S -0.00268 46 1PX -0.00289 47 1PY -0.00668 48 1PZ 0.01518 49 19 C 1S -0.02696 50 1PX -0.01300 51 1PY 0.00000 52 1PZ -0.03741 53 20 H 1S 0.07145 54 21 H 1S 0.01444 55 22 H 1S 0.26561 56 23 H 1S 0.26444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX -0.04832 1.02340 3 1PY -0.03874 0.02678 1.00409 4 1PZ -0.03299 -0.00961 0.01634 1.07081 5 2 C 1S 0.29510 0.37191 -0.22012 0.25775 1.12205 6 1PX -0.34394 0.13087 0.30473 -0.62460 0.02739 7 1PY 0.23410 0.33918 -0.04061 0.10235 -0.05338 8 1PZ -0.26475 -0.51607 0.16709 0.09000 -0.00848 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00484 -0.03743 10 1PX 0.00388 -0.00794 0.02122 0.03313 -0.03740 11 1PY 0.00607 -0.01198 0.00813 -0.01240 0.03310 12 1PZ -0.00256 0.01448 0.00677 -0.01369 0.01592 13 4 C 1S 0.28542 -0.02243 0.48679 0.02355 0.00142 14 1PX -0.02253 0.37320 -0.02435 -0.25364 -0.00025 15 1PY -0.48682 0.02449 -0.64926 -0.00788 0.00290 16 1PZ 0.02294 -0.25363 0.00668 0.33112 -0.00484 17 5 C 1S -0.00879 -0.01219 0.00134 0.00841 0.02828 18 1PX -0.00209 -0.01335 0.00046 0.01360 -0.10319 19 1PY 0.00666 0.02098 0.00159 -0.01291 -0.02274 20 1PZ -0.00464 0.00551 -0.00052 -0.02057 0.09723 21 6 H 1S 0.00218 -0.03708 -0.00788 0.03171 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0.03493 -0.04520 0.05339 0.01403 12 1PZ 0.12326 0.04537 -0.12706 -0.00842 0.00951 13 4 C 1S 0.00387 -0.00607 -0.00257 0.29513 -0.34399 14 1PX -0.00794 0.01197 0.01449 0.37192 0.13074 15 1PY -0.02126 0.00813 -0.00674 0.21975 -0.30397 16 1PZ 0.03308 0.01241 -0.01367 0.25807 -0.62502 17 5 C 1S 0.12786 0.05801 -0.07249 -0.00494 -0.00384 18 1PX -0.30567 -0.13215 0.20612 0.01441 -0.00520 19 1PY -0.08398 -0.01965 0.04760 0.00183 -0.01620 20 1PZ 0.28088 0.09981 -0.15699 -0.01650 -0.01289 21 6 H 1S -0.00779 -0.00832 -0.00334 0.01300 0.04387 22 7 C 1S -0.00387 -0.00753 0.00193 0.02822 0.12769 23 1PX -0.00520 -0.00720 0.00488 -0.10306 -0.30547 24 1PY 0.01622 0.01069 -0.01219 0.02266 0.08380 25 1PZ -0.01289 -0.00107 0.00681 0.09719 0.28094 26 8 H 1S 0.04383 0.01864 -0.02663 -0.00255 -0.00778 27 9 H 1S 0.01375 0.01227 -0.00619 0.56744 0.11256 28 10 H 1S 0.11231 -0.79220 -0.06974 0.01632 0.01375 29 11 C 1S 0.00074 -0.00639 0.00161 0.22989 0.12801 30 1PX 0.01766 0.00325 -0.00898 -0.11865 0.06884 31 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0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876217 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871848 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857863 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857869 Mulliken charges: 1 1 C -0.201423 2 C -0.080739 3 C -0.080831 4 C -0.201333 5 C 0.006925 6 H 0.176736 7 C 0.006880 8 H 0.176757 9 H 0.129824 10 H 0.129815 11 C -0.258249 12 H 0.142543 13 H 0.137795 14 C -0.258260 15 H 0.142548 16 H 0.137797 17 O -0.425813 18 O -0.425864 19 C 0.208688 20 H 0.123783 21 H 0.128152 22 H 0.142137 23 H 0.142131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059285 2 C 0.049075 3 C 0.048993 4 C -0.059202 5 C 0.183661 7 C 0.183638 11 C 0.022089 14 C 0.022085 17 O -0.425813 18 O -0.425864 19 C 0.460622 APT charges: 1 1 C -0.239910 2 C -0.040429 3 C -0.040553 4 C -0.239696 5 C 0.173646 6 H 0.142964 7 C 0.173974 8 H 0.142961 9 H 0.120342 10 H 0.120372 11 C -0.258931 12 H 0.127597 13 H 0.131510 14 C -0.258921 15 H 0.127629 16 H 0.131497 17 O -0.612012 18 O -0.611805 19 C 0.403171 20 H 0.065652 21 H 0.102917 22 H 0.168973 23 H 0.168954 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070937 2 C 0.079943 3 C 0.079788 4 C -0.070742 5 C 0.316609 7 C 0.316935 11 C 0.000176 14 C 0.000205 17 O -0.612012 18 O -0.611805 19 C 0.571740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= -0.0001 Z= 0.2348 Tot= 0.2444 N-N= 3.833643788835D+02 E-N=-6.904626873533D+02 KE=-3.754904543063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169895 -1.024688 2 O -1.083887 -1.115494 3 O -1.061951 -0.869014 4 O -0.971860 -0.974439 5 O -0.947493 -0.964097 6 O -0.943816 -0.982711 7 O -0.870941 -0.804202 8 O -0.805742 -0.745592 9 O -0.783582 -0.807150 10 O -0.764680 -0.793702 11 O -0.657740 -0.622426 12 O -0.646370 -0.619382 13 O -0.624524 -0.617286 14 O -0.599622 -0.643704 15 O -0.572005 -0.472067 16 O -0.570927 -0.540378 17 O -0.558000 -0.580340 18 O -0.524324 -0.499593 19 O -0.503385 -0.527381 20 O -0.500861 -0.465158 21 O -0.492316 -0.516473 22 O -0.489802 -0.350447 23 O -0.474261 -0.404819 24 O -0.463244 -0.468006 25 O -0.433058 -0.424581 26 O -0.424106 -0.433308 27 O -0.422742 -0.444427 28 O -0.392720 -0.386260 29 O -0.308196 -0.376309 30 O -0.301894 -0.301091 31 V 0.011605 -0.282773 32 V 0.014578 -0.299758 33 V 0.058981 -0.187660 34 V 0.079004 -0.152300 35 V 0.086244 -0.259066 36 V 0.109597 -0.133739 37 V 0.150527 -0.219137 38 V 0.153201 -0.229132 39 V 0.158996 -0.146511 40 V 0.166129 -0.166905 41 V 0.177835 -0.273433 42 V 0.179294 -0.222143 43 V 0.184521 -0.186227 44 V 0.185230 -0.246041 45 V 0.194131 -0.229547 46 V 0.202624 -0.265672 47 V 0.207602 -0.260453 48 V 0.208746 -0.242833 49 V 0.213924 -0.269469 50 V 0.217959 -0.266530 51 V 0.223405 -0.252214 52 V 0.230723 -0.264175 53 V 0.234485 -0.249925 54 V 0.237107 -0.260417 55 V 0.239251 -0.215170 56 V 0.239902 -0.249477 Total kinetic energy from orbitals=-3.754904543063D+01 Exact polarizability: 100.999 0.004 86.917 7.304 0.010 62.032 Approx polarizability: 81.510 0.006 83.842 10.168 0.016 46.270 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 --- -959.3241 -2.5344 -1.9098 -0.5485 -0.0082 1.1281 Low frequencies --- 3.6243 90.7551 111.8034 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9840499 7.8729533 13.0185614 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 -- -959.3241 90.7551 111.8034 Red. masses -- 6.6456 4.4318 5.2248 Frc consts -- 3.6034 0.0215 0.0385 IR Inten -- 15.7953 0.2237 0.7023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 5 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 6 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 7 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 8 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 9 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 10 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 11 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 12 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 13 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 14 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 15 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 16 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 17 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 18 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 19 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 20 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 22 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 23 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 4 5 6 A A A Frequencies -- 166.4668 207.8340 214.5045 Red. masses -- 2.4613 4.3838 1.9824 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9437 9.8793 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 2 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 3 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 4 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 5 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 6 1 -0.01 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 7 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 8 1 -0.01 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 9 1 -0.05 0.00 0.01 -0.01 0.01 -0.10 -0.10 -0.02 -0.01 10 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 11 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 12 1 -0.07 -0.02 0.01 0.24 0.01 -0.27 0.30 -0.17 -0.30 13 1 -0.08 0.01 0.00 0.31 0.00 -0.03 0.41 0.19 0.09 14 6 -0.08 0.00 0.01 0.21 0.00 -0.13 -0.15 -0.01 0.05 15 1 -0.07 0.02 0.02 0.25 -0.01 -0.27 -0.29 -0.17 0.29 16 1 -0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 17 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 18 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 19 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 20 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 21 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 22 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 23 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 7 8 9 A A A Frequencies -- 226.8022 258.4338 357.8115 Red. masses -- 4.7533 4.7864 2.7922 Frc consts -- 0.1441 0.1883 0.2106 IR Inten -- 0.4110 0.8411 1.8030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 6 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 7 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 8 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 9 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 10 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 11 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 12 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 13 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 14 6 -0.11 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 15 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 16 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 17 8 -0.26 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 18 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 19 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 20 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 21 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 22 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 23 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 10 11 12 A A A Frequencies -- 452.5211 517.8595 558.1785 Red. masses -- 2.6285 4.4175 4.9163 Frc consts -- 0.3171 0.6980 0.9025 IR Inten -- 1.7752 0.6702 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.16 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.04 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.05 -0.05 4 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.15 5 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 6 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 7 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 8 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 9 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 10 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 11 6 0.00 -0.05 -0.01 0.05 0.17 0.17 -0.02 -0.09 -0.09 12 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 13 1 0.12 -0.05 0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 14 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 15 1 -0.06 -0.08 0.12 -0.06 0.12 -0.17 -0.04 -0.10 0.24 16 1 -0.12 -0.05 -0.10 -0.11 0.14 -0.23 -0.10 -0.05 0.01 17 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 18 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 22 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 23 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 13 14 15 A A A Frequencies -- 571.8371 696.3207 770.5285 Red. masses -- 5.9360 6.8907 5.6680 Frc consts -- 1.1436 1.9685 1.9827 IR Inten -- 1.9422 0.6821 4.7920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 2 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.04 0.07 0.02 3 6 -0.03 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 4 6 -0.15 -0.02 -0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 5 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 6 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.14 0.27 0.15 7 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 8 1 0.11 0.03 -0.08 -0.17 -0.31 -0.08 -0.15 0.27 -0.15 9 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 10 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 11 6 0.05 -0.04 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 12 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.03 0.08 13 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.09 -0.04 -0.11 14 6 0.05 0.03 0.19 0.02 0.00 -0.01 -0.01 -0.02 0.03 15 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.02 -0.04 -0.07 16 1 0.16 -0.12 0.20 -0.03 0.03 -0.03 0.09 -0.04 0.11 17 8 0.01 -0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 18 8 0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 19 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 20 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 21 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 22 1 0.00 -0.19 -0.10 -0.01 -0.01 0.00 0.00 -0.03 -0.08 23 1 0.00 0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 0.08 16 17 18 A A A Frequencies -- 772.0541 792.4357 829.4479 Red. masses -- 1.2638 1.1543 2.3441 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7531 63.8780 11.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 5 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 6 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 7 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 8 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 9 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 10 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 11 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 12 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 13 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 14 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 15 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 16 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 17 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 18 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 22 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 23 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 19 20 21 A A A Frequencies -- 858.8957 860.6369 933.2970 Red. masses -- 1.3223 1.1746 1.7244 Frc consts -- 0.5747 0.5126 0.8850 IR Inten -- 20.4768 19.4866 3.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 2 6 -0.01 -0.07 0.01 -0.03 -0.03 0.02 -0.01 -0.08 0.00 3 6 0.01 -0.07 -0.01 -0.03 0.02 0.01 0.01 -0.08 -0.01 4 6 -0.03 0.03 -0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 5 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 6 1 0.41 0.27 -0.40 0.37 0.17 -0.33 -0.05 0.01 -0.01 7 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 8 1 -0.43 0.28 0.42 0.35 -0.15 -0.31 0.05 0.01 0.01 9 1 0.20 -0.10 -0.09 -0.15 0.04 0.03 -0.43 0.02 0.30 10 1 -0.19 -0.10 0.09 -0.17 -0.05 0.03 0.43 0.02 -0.30 11 6 0.00 0.02 0.01 0.03 0.02 0.00 0.06 0.03 0.04 12 1 0.00 0.03 0.00 -0.05 0.12 0.09 -0.01 0.06 0.20 13 1 0.01 0.06 -0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 14 6 0.00 0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 -0.05 15 1 0.00 0.04 -0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 16 1 0.00 0.05 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 17 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 -0.02 0.04 0.06 0.28 0.06 -0.28 0.31 0.08 -0.18 23 1 0.01 0.04 -0.04 0.28 -0.06 -0.28 -0.31 0.08 0.18 22 23 24 A A A Frequencies -- 945.8570 957.8788 978.2267 Red. masses -- 1.4046 1.4637 2.1224 Frc consts -- 0.7404 0.7912 1.1966 IR Inten -- 0.1633 1.4327 45.9811 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 0.01 2 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 0.01 0.00 -0.01 5 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.03 -0.01 0.03 6 1 0.13 0.18 -0.19 0.02 0.03 -0.03 0.43 -0.29 0.14 7 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 8 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 -0.43 -0.29 -0.14 9 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 -0.05 0.00 0.05 10 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 0.05 0.00 -0.05 11 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.01 -0.01 12 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 0.02 0.00 13 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 -0.03 0.02 -0.03 14 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 0.01 15 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 0.02 0.00 16 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 0.03 0.02 0.03 17 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.01 18 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.13 -0.01 19 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 21 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 22 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 0.03 0.02 -0.04 23 1 -0.25 0.01 0.16 -0.40 0.01 0.38 -0.03 0.02 0.04 25 26 27 A A A Frequencies -- 986.9157 1000.9905 1008.2475 Red. masses -- 1.4890 2.3661 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2123 10.6412 2.0300 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 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 3 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 5 6 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 6 1 -0.01 0.01 0.00 -0.09 -0.26 0.24 0.01 -0.02 0.02 7 6 0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 8 1 -0.01 -0.01 0.00 -0.09 0.26 0.24 -0.01 -0.01 -0.02 9 1 0.00 0.00 -0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 10 1 0.00 0.00 -0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 11 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 12 1 0.00 0.01 0.00 0.03 0.13 0.08 0.01 -0.13 0.43 13 1 0.01 0.01 0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 14 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 15 1 0.00 -0.01 0.00 0.03 -0.13 0.09 0.00 -0.13 -0.43 16 1 0.01 -0.01 0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 17 8 0.03 0.00 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 18 8 0.03 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 19 6 -0.13 0.00 0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 20 1 0.66 0.00 0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 21 1 -0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 23 1 0.00 0.00 0.00 0.01 -0.13 -0.14 -0.15 -0.20 -0.07 28 29 30 A A A Frequencies -- 1029.7603 1045.1222 1052.9669 Red. masses -- 1.0700 1.8258 2.1230 Frc consts -- 0.6685 1.1750 1.3869 IR Inten -- 0.3722 41.2114 14.0671 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 0.01 0.01 -0.02 0.00 0.03 -0.08 0.08 0.11 3 6 0.00 0.01 -0.01 -0.02 0.00 0.03 0.08 0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 6 -0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 -0.02 -0.01 6 1 -0.07 0.06 -0.05 0.41 -0.40 0.22 0.05 0.01 -0.06 7 6 0.01 0.00 0.02 0.00 0.03 0.01 0.05 -0.02 0.01 8 1 0.07 0.06 0.05 0.41 0.40 0.22 -0.05 0.01 0.06 9 1 -0.01 0.01 -0.01 0.16 -0.03 -0.01 -0.23 0.12 0.05 10 1 0.01 0.01 0.01 0.16 0.03 -0.01 0.23 0.12 -0.05 11 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 -0.02 0.13 12 1 0.01 -0.02 0.00 -0.02 0.03 -0.03 0.08 -0.26 0.04 13 1 0.01 0.00 0.02 0.01 -0.14 0.06 0.18 -0.13 0.32 14 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 -0.01 -0.13 15 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 -0.08 -0.26 -0.04 16 1 -0.01 0.00 -0.02 0.01 0.14 0.06 -0.18 -0.13 -0.32 17 8 -0.02 -0.02 0.02 0.06 -0.05 0.04 -0.02 0.02 -0.02 18 8 0.02 -0.02 -0.02 0.06 0.05 0.04 0.02 0.02 0.02 19 6 0.00 0.03 0.00 -0.17 0.00 -0.14 0.00 -0.04 0.00 20 1 0.00 0.77 0.00 -0.16 0.00 -0.11 0.00 -0.05 0.00 21 1 0.00 -0.62 0.00 -0.14 0.00 -0.13 0.00 0.09 0.00 22 1 0.00 -0.02 0.01 -0.02 -0.02 0.03 0.08 -0.30 0.21 23 1 0.00 -0.02 -0.01 -0.02 0.02 0.03 -0.08 -0.30 -0.21 31 32 33 A A A Frequencies -- 1068.6781 1086.3519 1108.8372 Red. masses -- 4.2532 3.3631 1.4943 Frc consts -- 2.8619 2.3385 1.0825 IR Inten -- 1.8286 30.9552 2.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 2 6 -0.02 0.03 0.02 0.00 -0.03 0.03 0.01 0.07 0.02 3 6 0.02 0.03 -0.02 0.00 0.03 0.03 0.01 -0.07 0.02 4 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 5 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 6 1 0.48 0.09 -0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 7 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.15 0.03 0.00 0.01 8 1 -0.48 0.09 0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 9 1 -0.04 0.04 0.04 0.16 0.00 0.02 -0.22 -0.05 -0.27 10 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 11 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 12 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 13 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 14 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 15 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 16 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 17 8 0.14 -0.05 0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 18 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 19 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 20 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 21 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 22 1 0.03 -0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 23 1 -0.03 -0.07 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 34 35 36 A A A Frequencies -- 1142.5797 1143.5632 1168.6153 Red. masses -- 1.1135 1.4775 2.0581 Frc consts -- 0.8565 1.1384 1.6560 IR Inten -- 1.0345 15.3096 118.6798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 2 6 0.01 0.00 -0.02 -0.05 0.06 0.06 0.01 -0.01 0.02 3 6 -0.01 0.00 0.02 -0.05 -0.06 0.06 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.05 -0.04 0.02 -0.02 0.01 -0.01 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 6 1 0.00 -0.02 0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 8 1 0.00 -0.02 -0.02 0.16 0.06 -0.02 -0.44 -0.33 -0.20 9 1 0.05 0.00 0.09 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 10 1 -0.05 0.00 -0.09 -0.13 0.07 -0.36 -0.03 -0.02 -0.02 11 6 -0.06 0.00 0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 12 1 0.07 -0.41 0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 13 1 -0.01 0.51 -0.20 -0.11 0.33 -0.29 0.01 -0.04 0.03 14 6 0.07 0.00 -0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 15 1 -0.07 -0.41 -0.13 0.05 0.22 0.13 0.01 0.02 0.02 16 1 0.01 0.50 0.19 -0.11 -0.33 -0.29 0.01 0.04 0.03 17 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 18 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 19 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 20 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 21 1 0.00 0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 22 1 0.01 -0.02 0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 23 1 -0.01 -0.02 -0.01 0.06 0.11 0.12 0.13 0.30 0.08 37 38 39 A A A Frequencies -- 1173.5856 1189.7005 1192.1861 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0721 0.8593 1.1068 IR Inten -- 54.9371 0.2394 0.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 6 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 8 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 9 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 10 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 11 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 13 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 14 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 16 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 17 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 18 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 19 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 20 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 21 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 22 1 -0.25 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 23 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1201.3537 1271.8213 1282.0592 Red. masses -- 1.0819 1.1163 1.3960 Frc consts -- 0.9200 1.0638 1.3520 IR Inten -- 8.0407 15.4826 2.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 6 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 8 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.14 0.00 0.28 -0.02 0.00 -0.04 0.08 -0.01 0.20 10 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 11 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 12 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 13 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.08 14 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 15 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 16 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.07 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 20 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 21 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 22 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 23 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 43 44 45 A A A Frequencies -- 1284.7634 1287.6757 1301.6383 Red. masses -- 1.5382 1.1841 1.5577 Frc consts -- 1.4959 1.1568 1.5550 IR Inten -- 5.0962 36.5393 5.4425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 2 6 0.01 0.03 0.04 0.00 0.02 0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.03 0.04 0.00 -0.02 0.02 0.01 -0.01 0.02 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 6 1 -0.03 0.01 -0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 7 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.06 0.05 0.05 8 1 -0.03 -0.01 -0.02 0.02 0.01 0.01 -0.11 -0.15 -0.09 9 1 0.11 -0.02 0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 10 1 0.11 0.02 0.23 0.05 0.01 0.12 0.05 -0.01 0.09 11 6 -0.01 0.12 -0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 12 1 -0.01 -0.09 0.16 -0.19 0.18 0.34 0.02 0.02 -0.09 13 1 0.07 -0.03 0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 14 6 -0.01 -0.12 -0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 15 1 0.00 0.09 0.15 -0.19 -0.18 0.34 -0.02 0.03 0.09 16 1 0.07 0.03 0.08 0.30 -0.18 0.18 0.05 0.02 0.05 17 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 18 8 0.01 0.01 0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 19 6 0.06 0.00 0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 20 1 -0.58 0.00 -0.04 0.36 0.00 0.02 0.00 -0.61 0.00 21 1 -0.15 0.00 -0.56 0.10 0.00 0.35 0.00 -0.64 0.00 22 1 -0.07 0.14 -0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 23 1 -0.07 -0.14 -0.05 -0.03 -0.07 -0.02 -0.06 -0.13 -0.05 46 47 48 A A A Frequencies -- 1305.0303 1346.7304 1384.7588 Red. masses -- 1.3363 1.8656 4.6631 Frc consts -- 1.3409 1.9935 5.2683 IR Inten -- 0.2855 20.1911 28.3003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 0.07 -0.16 0.06 2 6 -0.04 -0.02 -0.07 -0.03 -0.05 -0.07 -0.01 0.08 -0.15 3 6 0.04 -0.02 0.07 0.03 -0.05 0.07 -0.01 -0.08 -0.15 4 6 0.03 0.06 0.02 0.01 0.03 0.00 0.07 0.16 0.06 5 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 6 1 -0.04 0.04 -0.02 -0.01 0.00 0.01 0.38 0.11 0.02 7 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 8 1 0.04 0.04 0.02 0.01 0.00 -0.01 0.38 -0.11 0.02 9 1 -0.21 -0.01 -0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 10 1 0.21 -0.01 0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 11 6 -0.01 -0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 12 1 -0.03 0.16 -0.13 0.09 -0.42 0.17 0.01 -0.13 0.12 13 1 -0.03 0.16 -0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 14 6 0.01 -0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 15 1 0.03 0.16 0.13 -0.09 -0.42 -0.17 0.01 0.13 0.12 16 1 0.03 0.16 0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 18 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 19 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 20 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 21 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 22 1 0.20 -0.41 0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 23 1 -0.20 -0.41 -0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 49 50 51 A A A Frequencies -- 1443.8344 1549.3656 1598.3334 Red. masses -- 3.5459 8.6815 7.9384 Frc consts -- 4.3553 12.2787 11.9487 IR Inten -- 2.2819 20.7658 6.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 2 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 -0.26 -0.19 -0.23 5 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 6 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 0.01 -0.02 7 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 8 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 9 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 10 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 11 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 12 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 13 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 14 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 15 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 16 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.05 17 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 22 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 23 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 52 53 54 A A A Frequencies -- 2651.0513 2657.0659 2673.2131 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5560 4.5880 IR Inten -- 0.1838 25.9061 76.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 12 1 0.43 0.18 0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 13 1 0.31 -0.18 -0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 14 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 15 1 -0.43 0.18 -0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 16 1 -0.31 -0.17 0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 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 -- 2697.1657 2732.6414 2733.9020 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4589 4.6334 4.6051 IR Inten -- 30.3644 9.0583 43.2377 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 0.00 0.01 -0.01 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.12 0.01 10 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.13 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 12 1 -0.01 0.00 0.00 0.45 0.17 0.14 0.44 0.16 0.13 13 1 -0.02 0.01 0.02 -0.32 0.16 0.34 -0.32 0.15 0.33 14 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 15 1 -0.01 0.00 0.00 -0.44 0.16 -0.13 0.45 -0.17 0.14 16 1 -0.02 -0.01 0.02 0.31 0.15 -0.32 -0.33 -0.16 0.34 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 21 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 58 59 60 A A A Frequencies -- 2737.3162 2741.4421 2747.5084 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7444 4.7794 IR Inten -- 32.2132 38.6582 176.3554 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 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 6 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 0.17 0.44 0.47 7 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 8 1 0.06 -0.16 0.17 0.05 -0.12 0.13 -0.17 0.44 -0.46 9 1 0.10 0.62 -0.05 0.10 0.65 -0.06 0.04 0.23 -0.02 10 1 -0.10 0.62 0.05 0.10 -0.64 -0.06 -0.04 0.23 0.02 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.03 0.03 0.09 0.03 0.03 0.02 0.01 0.01 13 1 -0.06 0.03 0.06 -0.05 0.02 0.05 -0.01 0.00 0.01 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 16 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.07 -0.09 0.07 0.06 0.08 -0.04 -0.03 -0.04 23 1 0.08 -0.07 0.09 0.07 -0.07 0.08 0.04 -0.03 0.04 61 62 63 A A A Frequencies -- 2752.6155 2759.1092 2770.1359 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5781 75.1374 144.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 5 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 7 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 9 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 10 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 13 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 16 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 23 1 -0.10 0.09 -0.12 0.38 -0.35 0.46 0.37 -0.34 0.44 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 -- 949.874641643.948241763.81857 X 0.99984 0.00000 0.01798 Y 0.00001 1.00000 -0.00007 Z -0.01798 0.00007 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89998 1.09781 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469169.5 (Joules/Mol) 112.13421 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.58 160.86 239.51 299.03 308.62 (Kelvin) 326.32 371.83 514.81 651.08 745.08 803.09 822.75 1001.85 1108.62 1110.81 1140.14 1193.39 1235.76 1238.26 1342.80 1360.88 1378.17 1407.45 1419.95 1440.20 1450.64 1481.59 1503.70 1514.98 1537.59 1563.02 1595.37 1643.92 1645.33 1681.37 1688.53 1711.71 1715.29 1728.48 1829.86 1844.59 1848.49 1852.68 1872.76 1877.65 1937.64 1992.36 2077.35 2229.19 2299.64 3814.27 3822.92 3846.15 3880.62 3931.66 3933.47 3938.38 3944.32 3953.05 3960.39 3969.74 3985.60 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.564 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407608D-66 -66.389757 -152.868065 Total V=0 0.638394D+16 15.805089 36.392561 Vib (Bot) 0.930707D-80 -80.031187 -184.278618 Vib (Bot) 1 0.226519D+01 0.355106 0.817661 Vib (Bot) 2 0.183118D+01 0.262732 0.604963 Vib (Bot) 3 0.121199D+01 0.083499 0.192264 Vib (Bot) 4 0.956475D+00 -0.019327 -0.044501 Vib (Bot) 5 0.924243D+00 -0.034214 -0.078780 Vib (Bot) 6 0.869622D+00 -0.060669 -0.139696 Vib (Bot) 7 0.752150D+00 -0.123695 -0.284819 Vib (Bot) 8 0.513000D+00 -0.289883 -0.667480 Vib (Bot) 9 0.378183D+00 -0.422297 -0.972376 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163773 Vib (Bot) 11 0.278940D+00 -0.554490 -1.276760 Vib (Bot) 12 0.268653D+00 -0.570808 -1.314333 Vib (V=0) 0.145767D+03 2.163659 4.982008 Vib (V=0) 1 0.281972D+01 0.450206 1.036638 Vib (V=0) 2 0.239822D+01 0.379889 0.874727 Vib (V=0) 3 0.181108D+01 0.257937 0.593921 Vib (V=0) 4 0.157928D+01 0.198459 0.456969 Vib (V=0) 5 0.155082D+01 0.190562 0.438785 Vib (V=0) 6 0.150312D+01 0.176993 0.407541 Vib (V=0) 7 0.140318D+01 0.147113 0.338739 Vib (V=0) 8 0.121636D+01 0.085061 0.195861 Vib (V=0) 9 0.112692D+01 0.051891 0.119484 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070034 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594088D+06 5.773851 13.294782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001016 -0.000011168 0.000006498 2 6 -0.000018679 0.000003254 0.000000236 3 6 0.000003322 0.000007728 0.000003312 4 6 -0.000000289 0.000011645 0.000000725 5 6 0.000015669 0.000004022 -0.000002164 6 1 -0.000003196 0.000003132 -0.000001085 7 6 -0.000006398 -0.000036904 0.000005174 8 1 -0.000000093 0.000001343 0.000006623 9 1 -0.000001002 -0.000000079 0.000000729 10 1 0.000007791 0.000003394 -0.000001943 11 6 0.000003482 -0.000003438 -0.000004459 12 1 -0.000008031 0.000001510 -0.000001541 13 1 -0.000000162 -0.000001094 -0.000001298 14 6 0.000002580 0.000005177 -0.000004867 15 1 0.000003364 0.000003945 -0.000003038 16 1 0.000000268 0.000000417 0.000000422 17 8 -0.000005919 0.000011123 -0.000004513 18 8 0.000004868 0.000008174 -0.000002093 19 6 -0.000001679 -0.000005368 -0.000000175 20 1 0.000002155 -0.000005630 0.000004816 21 1 0.000000319 -0.000000644 -0.000000125 22 1 -0.000000035 -0.000000707 -0.000000626 23 1 0.000000649 0.000000167 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036904 RMS 0.000006770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014252 RMS 0.000002607 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09981 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02982 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20153 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26378 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29314 Eigenvalues --- 0.30180 0.32430 0.32622 0.34100 0.40548 Eigenvalues --- 0.48186 0.48690 0.58002 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 -0.57759 -0.57738 0.16467 -0.16171 0.14558 R7 D58 D60 D63 D67 1 0.14552 0.14389 -0.14383 -0.11835 0.11826 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025000 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 -0.00001 0.00000 -0.00002 -0.00002 2.62797 R2 2.65756 0.00001 0.00000 0.00001 0.00001 2.65757 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 4.05214 0.00000 0.00000 0.00035 0.00035 4.05249 R5 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R6 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R7 2.62794 0.00000 0.00000 0.00004 0.00004 2.62797 R8 4.05300 0.00000 0.00000 -0.00051 -0.00051 4.05249 R9 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84864 -0.00001 0.00000 0.00000 0.00000 2.84863 R11 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R12 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02848 R13 2.64727 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R14 2.66906 0.00000 0.00000 -0.00004 -0.00004 2.66901 R15 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R16 2.66896 0.00000 0.00000 0.00005 0.00005 2.66901 R17 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91202 0.00000 0.00000 -0.00002 -0.00002 2.91200 R20 4.28998 0.00000 0.00000 0.00195 0.00195 4.29193 R21 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 4.29359 0.00000 0.00000 -0.00166 -0.00166 4.29193 R24 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R25 2.74458 -0.00001 0.00000 0.00001 0.00001 2.74458 R26 2.07409 0.00000 0.00000 0.00001 0.00001 2.07410 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A4 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A5 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A6 2.09759 0.00000 0.00000 0.00006 0.00006 2.09765 A7 1.71103 0.00000 0.00000 -0.00013 -0.00013 1.71090 A8 1.69725 0.00000 0.00000 -0.00015 -0.00015 1.69711 A9 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A10 1.66890 0.00000 0.00000 0.00012 0.00012 1.66902 A11 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A12 2.09774 0.00000 0.00000 -0.00009 -0.00009 2.09765 A13 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A14 1.69705 0.00000 0.00000 0.00006 0.00006 1.69711 A15 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A16 2.05852 0.00000 0.00000 -0.00002 -0.00002 2.05849 A17 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A18 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A19 1.53293 0.00000 0.00000 -0.00003 -0.00003 1.53290 A20 1.88114 -0.00001 0.00000 -0.00024 -0.00024 1.88089 A21 1.79119 0.00000 0.00000 0.00006 0.00006 1.79125 A22 2.30113 0.00000 0.00000 0.00004 0.00004 2.30118 A23 1.94088 0.00000 0.00000 0.00008 0.00008 1.94096 A24 1.90596 0.00000 0.00000 0.00002 0.00002 1.90598 A25 1.88063 0.00001 0.00000 0.00026 0.00026 1.88089 A26 1.53293 -0.00001 0.00000 -0.00003 -0.00003 1.53290 A27 1.79123 0.00000 0.00000 0.00002 0.00002 1.79125 A28 2.30122 0.00000 0.00000 -0.00005 -0.00005 2.30118 A29 1.90600 0.00000 0.00000 -0.00001 -0.00001 1.90598 A30 1.94106 0.00000 0.00000 -0.00010 -0.00010 1.94096 A31 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A32 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A33 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A34 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A35 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A36 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A37 2.14727 0.00000 0.00000 -0.00067 -0.00067 2.14660 A38 1.96885 0.00000 0.00000 0.00002 0.00002 1.96886 A39 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A40 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A41 1.93018 0.00000 0.00000 -0.00003 -0.00003 1.93016 A42 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A43 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A44 2.14583 0.00000 0.00000 0.00077 0.00077 2.14660 A45 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A46 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.89781 0.00000 0.00000 0.00007 0.00007 1.89787 A49 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A50 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89787 A51 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A52 2.02285 0.00000 0.00000 -0.00002 -0.00002 2.02283 A53 1.07250 0.00000 0.00000 -0.00005 -0.00005 1.07246 A54 1.81235 0.00000 0.00000 -0.00022 -0.00022 1.81213 A55 1.81211 0.00000 0.00000 0.00002 0.00002 1.81213 D1 -1.16005 0.00000 0.00000 0.00008 0.00008 -1.15998 D2 -2.95450 0.00000 0.00000 0.00022 0.00022 -2.95427 D3 0.61610 0.00000 0.00000 -0.00008 -0.00008 0.61602 D4 1.80813 0.00000 0.00000 0.00006 0.00006 1.80818 D5 0.01368 0.00000 0.00000 0.00020 0.00020 0.01389 D6 -2.69890 0.00000 0.00000 -0.00010 -0.00010 -2.69900 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 2.97006 0.00000 0.00000 -0.00008 -0.00008 2.96997 D9 -2.96992 0.00000 0.00000 -0.00005 -0.00005 -2.96997 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -1.31416 0.00000 0.00000 0.00025 0.00025 -1.31391 D12 1.01666 0.00000 0.00000 0.00022 0.00022 1.01688 D13 3.02734 0.00000 0.00000 0.00018 0.00018 3.02752 D14 0.81730 0.00000 0.00000 0.00027 0.00027 0.81757 D15 -3.13506 0.00000 0.00000 0.00024 0.00024 -3.13482 D16 -1.12438 0.00000 0.00000 0.00020 0.00020 -1.12418 D17 2.84928 0.00000 0.00000 0.00022 0.00022 2.84949 D18 -1.10309 0.00000 0.00000 0.00019 0.00019 -1.10290 D19 0.90760 0.00000 0.00000 0.00014 0.00014 0.90774 D20 -0.58729 0.00000 0.00000 0.00046 0.00046 -0.58683 D21 -2.75010 0.00000 0.00000 0.00049 0.00049 -2.74961 D22 1.52789 0.00000 0.00000 0.00049 0.00049 1.52837 D23 1.17295 0.00000 0.00000 0.00038 0.00038 1.17332 D24 -0.98987 0.00000 0.00000 0.00041 0.00041 -0.98945 D25 -2.99506 0.00000 0.00000 0.00041 0.00041 -2.99466 D26 2.95938 0.00000 0.00000 0.00016 0.00016 2.95954 D27 0.79656 0.00000 0.00000 0.00020 0.00020 0.79676 D28 -1.20863 0.00000 0.00000 0.00019 0.00019 -1.20844 D29 1.15999 0.00000 0.00000 -0.00001 -0.00001 1.15998 D30 -1.80818 0.00000 0.00000 0.00000 0.00000 -1.80818 D31 2.95416 0.00000 0.00000 0.00012 0.00012 2.95427 D32 -0.01401 0.00000 0.00000 0.00013 0.00013 -0.01389 D33 -0.61589 0.00000 0.00000 -0.00013 -0.00013 -0.61602 D34 2.69913 0.00000 0.00000 -0.00012 -0.00012 2.69900 D35 -1.01715 0.00000 0.00000 0.00027 0.00027 -1.01688 D36 1.31364 0.00000 0.00000 0.00027 0.00027 1.31391 D37 -3.02769 -0.00001 0.00000 0.00017 0.00017 -3.02752 D38 3.13458 0.00000 0.00000 0.00024 0.00024 3.13482 D39 -0.81782 0.00000 0.00000 0.00024 0.00024 -0.81757 D40 1.12404 0.00000 0.00000 0.00014 0.00014 1.12418 D41 1.10269 0.00000 0.00000 0.00021 0.00021 1.10290 D42 -2.84970 0.00000 0.00000 0.00021 0.00021 -2.84949 D43 -0.90785 -0.00001 0.00000 0.00010 0.00010 -0.90774 D44 2.74907 0.00000 0.00000 0.00054 0.00054 2.74961 D45 -1.52892 0.00000 0.00000 0.00054 0.00054 -1.52837 D46 0.58632 0.00000 0.00000 0.00051 0.00051 0.58683 D47 0.98907 0.00000 0.00000 0.00039 0.00039 0.98945 D48 2.99427 0.00000 0.00000 0.00039 0.00039 2.99466 D49 -1.17368 0.00000 0.00000 0.00036 0.00036 -1.17332 D50 -0.79706 0.00000 0.00000 0.00030 0.00030 -0.79676 D51 1.20814 0.00000 0.00000 0.00030 0.00030 1.20844 D52 -2.95981 0.00000 0.00000 0.00027 0.00027 -2.95954 D53 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D54 -1.80606 0.00000 0.00000 -0.00048 -0.00048 -1.80654 D55 1.93361 0.00000 0.00000 -0.00014 -0.00014 1.93347 D56 1.80709 0.00000 0.00000 -0.00055 -0.00055 1.80654 D57 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D58 -2.54277 0.00000 0.00000 -0.00040 -0.00040 -2.54318 D59 -1.93322 0.00000 0.00000 -0.00025 -0.00025 -1.93347 D60 2.54362 0.00000 0.00000 -0.00044 -0.00044 2.54318 D61 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D62 -1.95652 0.00000 0.00000 0.00031 0.00031 -1.95621 D63 2.71055 0.00000 0.00000 0.00030 0.00030 2.71085 D64 0.03610 0.00000 0.00000 0.00007 0.00007 0.03617 D65 1.95582 0.00001 0.00000 0.00039 0.00039 1.95621 D66 -0.03625 0.00000 0.00000 0.00009 0.00009 -0.03617 D67 -2.71119 0.00000 0.00000 0.00034 0.00034 -2.71085 D68 -1.72183 0.00000 0.00000 0.00005 0.00005 -1.72178 D69 2.53221 0.00000 0.00000 0.00007 0.00007 2.53227 D70 0.46329 0.00000 0.00000 0.00006 0.00006 0.46336 D71 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D72 2.15683 0.00000 0.00000 -0.00066 -0.00066 2.15617 D73 -2.09824 0.00000 0.00000 -0.00067 -0.00067 -2.09891 D74 -2.15553 0.00000 0.00000 -0.00064 -0.00064 -2.15617 D75 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D76 2.02879 0.00000 0.00000 -0.00069 -0.00069 2.02810 D77 2.09958 0.00000 0.00000 -0.00066 -0.00066 2.09891 D78 -2.02740 0.00000 0.00000 -0.00070 -0.00070 -2.02810 D79 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D80 -0.50839 0.00000 0.00000 0.00007 0.00007 -0.50833 D81 1.20908 0.00000 0.00000 0.00019 0.00019 1.20927 D82 1.72164 0.00000 0.00000 0.00015 0.00015 1.72178 D83 -0.46352 0.00000 0.00000 0.00016 0.00016 -0.46336 D84 -2.53245 0.00000 0.00000 0.00017 0.00017 -2.53227 D85 0.50839 0.00000 0.00000 -0.00006 -0.00006 0.50833 D86 -1.20949 0.00000 0.00000 0.00022 0.00022 -1.20927 D87 0.05726 0.00000 0.00000 -0.00004 -0.00004 0.05722 D88 -1.98675 0.00000 0.00000 -0.00005 -0.00005 -1.98680 D89 2.08573 0.00000 0.00000 -0.00007 -0.00007 2.08566 D90 -0.05721 0.00000 0.00000 -0.00002 -0.00002 -0.05722 D91 1.98675 0.00000 0.00000 0.00005 0.00005 1.98680 D92 -2.08565 0.00000 0.00000 -0.00001 -0.00001 -2.08566 D93 0.45678 0.00000 0.00000 -0.00041 -0.00041 0.45637 D94 1.56498 0.00000 0.00000 -0.00049 -0.00049 1.56449 D95 -1.56406 0.00000 0.00000 -0.00043 -0.00043 -1.56449 D96 -0.45586 0.00000 0.00000 -0.00051 -0.00051 -0.45637 D97 2.58790 0.00000 0.00000 -0.00037 -0.00037 2.58753 D98 -2.58708 0.00000 0.00000 -0.00045 -0.00045 -2.58753 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.974939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1443 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R8 R(3,7) 2.1448 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(5,18) 1.4124 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R16 R(7,17) 1.4124 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1086 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1101 -DE/DX = 0.0 ! ! R19 R(11,14) 1.541 -DE/DX = 0.0 ! ! R20 R(12,20) 2.2702 -DE/DX = 0.0 ! ! R21 R(14,15) 1.1086 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1101 -DE/DX = 0.0 ! ! R23 R(15,20) 2.2721 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4524 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4524 -DE/DX = 0.0 ! ! R26 R(19,20) 1.0976 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9421 -DE/DX = 0.0 ! ! A2 A(2,1,22) 121.1549 -DE/DX = 0.0 ! ! A3 A(4,1,22) 120.1488 -DE/DX = 0.0 ! ! A4 A(1,2,5) 95.6279 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.6829 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.1829 -DE/DX = 0.0 ! ! A7 A(5,2,10) 98.0349 -DE/DX = 0.0 ! ! A8 A(5,2,14) 97.2455 -DE/DX = 0.0 ! ! A9 A(10,2,14) 114.8022 -DE/DX = 0.0 ! ! A10 A(4,3,7) 95.621 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.6859 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.1919 -DE/DX = 0.0 ! ! A13 A(7,3,9) 98.0247 -DE/DX = 0.0 ! ! A14 A(7,3,11) 97.2337 -DE/DX = 0.0 ! ! A15 A(9,3,11) 114.802 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9443 -DE/DX = 0.0 ! ! A17 A(1,4,23) 120.1478 -DE/DX = 0.0 ! ! A18 A(3,4,23) 121.1537 -DE/DX = 0.0 ! ! A19 A(2,5,6) 87.8302 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.7812 -DE/DX = 0.0 ! ! A21 A(2,5,18) 102.6277 -DE/DX = 0.0 ! ! A22 A(6,5,7) 131.8453 -DE/DX = 0.0 ! ! A23 A(6,5,18) 111.2043 -DE/DX = 0.0 ! ! A24 A(7,5,18) 109.2036 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.752 -DE/DX = 0.0 ! ! A26 A(3,7,8) 87.8303 -DE/DX = 0.0 ! ! A27 A(3,7,17) 102.6299 -DE/DX = 0.0 ! ! A28 A(5,7,8) 131.8503 -DE/DX = 0.0 ! ! A29 A(5,7,17) 109.2055 -DE/DX = 0.0 ! ! A30 A(8,7,17) 111.2143 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.9046 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.9322 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8079 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.7643 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.5883 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.5663 -DE/DX = 0.0 ! ! A37 A(11,12,20) 123.0294 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.8066 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.9058 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.9294 -DE/DX = 0.0 ! ! A41 A(11,14,15) 110.5913 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.5656 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.7648 -DE/DX = 0.0 ! ! A44 A(14,15,20) 122.9469 -DE/DX = 0.0 ! ! A45 A(7,17,19) 107.4028 -DE/DX = 0.0 ! ! A46 A(5,18,19) 107.4018 -DE/DX = 0.0 ! ! A47 A(17,19,18) 106.673 -DE/DX = 0.0 ! ! A48 A(17,19,20) 108.7362 -DE/DX = 0.0 ! ! A49 A(17,19,21) 108.2056 -DE/DX = 0.0 ! ! A50 A(18,19,20) 108.7415 -DE/DX = 0.0 ! ! A51 A(18,19,21) 108.207 -DE/DX = 0.0 ! ! A52 A(20,19,21) 115.901 -DE/DX = 0.0 ! ! A53 A(12,20,15) 61.45 -DE/DX = 0.0 ! ! A54 A(12,20,19) 103.8401 -DE/DX = 0.0 ! ! A55 A(15,20,19) 103.8263 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.4662 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -169.2803 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 35.3002 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 103.598 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) 0.7839 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -154.6356 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) 170.1716 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) -170.164 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -75.2959 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 58.2504 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.4541 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 46.828 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) -179.6257 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.422 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 163.2515 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -63.2022 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 52.0015 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -33.6491 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5692 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.5415 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 67.2049 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -56.7153 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -171.6046 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 169.5599 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 45.6398 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -69.2495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.4624 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -103.6012 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.2607 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) -0.8029 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -35.2878 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 154.6485 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -58.2785 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 75.2659 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.4738 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) 179.5981 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -46.8575 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 64.4029 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.1795 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -163.276 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -52.0157 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.51 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -87.6004 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 33.5938 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 56.6694 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 171.5589 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -67.2469 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -45.6683 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 69.2212 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -169.5846 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0165 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -103.4796 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 110.7875 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 103.5388 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0427 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -145.6902 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -110.7654 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 145.7385 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) 0.0056 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -112.1003 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 155.3033 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 2.0684 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 112.0603 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -2.0773 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -155.34 -DE/DX = 0.0 ! ! D68 D(3,11,12,20) -98.6539 -DE/DX = 0.0 ! ! D69 D(13,11,12,20) 145.0847 -DE/DX = 0.0 ! ! D70 D(14,11,12,20) 26.5448 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) 0.0359 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.5773 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -120.2202 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.5026 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 0.0388 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.2413 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 120.2969 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.1617 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) 0.0408 -DE/DX = 0.0 ! ! D80 D(11,12,20,15) -29.1289 -DE/DX = 0.0 ! ! D81 D(11,12,20,19) 69.2752 -DE/DX = 0.0 ! ! D82 D(2,14,15,20) 98.6425 -DE/DX = 0.0 ! ! D83 D(11,14,15,20) -26.5575 -DE/DX = 0.0 ! ! D84 D(16,14,15,20) -145.0985 -DE/DX = 0.0 ! ! D85 D(14,15,20,12) 29.1284 -DE/DX = 0.0 ! ! D86 D(14,15,20,19) -69.2986 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) 3.281 -DE/DX = 0.0 ! ! D88 D(7,17,19,20) -113.8325 -DE/DX = 0.0 ! ! D89 D(7,17,19,21) 119.5033 -DE/DX = 0.0 ! ! D90 D(5,18,19,17) -3.2776 -DE/DX = 0.0 ! ! D91 D(5,18,19,20) 113.8324 -DE/DX = 0.0 ! ! D92 D(5,18,19,21) -119.499 -DE/DX = 0.0 ! ! D93 D(17,19,20,12) 26.1717 -DE/DX = 0.0 ! ! D94 D(17,19,20,15) 89.667 -DE/DX = 0.0 ! ! D95 D(18,19,20,12) -89.6142 -DE/DX = 0.0 ! ! D96 D(18,19,20,15) -26.1189 -DE/DX = 0.0 ! ! D97 D(21,19,20,12) 148.2758 -DE/DX = 0.0 ! ! D98 D(21,19,20,15) -148.2289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C9H12O2|JJR115|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ex o transition state optimisation unfrozen PM6 ex 2 jjr115||0,1|C,-2.018 4236358,-0.652701295,-0.8056904384|C,-1.1323027003,-1.3441004568,0.013 2953005|C,-1.0998811259,1.3636821758,0.1081126565|C,-2.0016075748,0.75 26566516,-0.7564275246|C,0.6431071468,-0.675657065,-0.9862653739|H,0.4 071219896,-1.3619589374,-1.7771904289|C,0.6600603785,0.7242724096,-0.9 377069953|H,0.4408584709,1.4692838941,-1.6787416495|H,-0.9237729556,2. 4378411554,0.0596733178|H,-0.9821117436,-2.4161991747,-0.1101723874|C, -0.7731147743,0.7285507857,1.4355865372|H,0.2090727851,1.0939618195,1. 7972440802|H,-1.5188127534,1.0838354861,2.1772662972|C,-0.7920305847,- 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