Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90352 -0.55291 1.67949 C -1.00267 -1.1781 0.30745 C -2.30567 -0.66154 -0.37112 C -2.30567 0.89444 -0.37113 C -1.00268 1.41101 0.30743 C -0.90352 0.78584 1.67948 H -0.83783 -1.16129 2.57746 H -0.98386 -2.27135 0.3416 H -2.36596 -1.05209 -1.39496 H -2.36597 1.28497 -1.39497 H -0.98386 2.50426 0.34157 H -0.83783 1.39423 2.57744 C 0.78301 0.78139 -0.84101 O 2.08604 0.96018 -0.29269 C 2.60052 -0.30317 0.07791 C 0.65823 -0.74797 -1.08557 H 3.66212 -0.34628 -0.19416 H 2.48088 -0.46627 1.15889 O 1.90234 -1.29148 -0.65276 H -3.17282 1.28618 0.16899 H -3.17281 -1.05329 0.16899 H 0.74243 1.35187 -1.77719 H 0.55164 -0.98636 -2.1511 Add virtual bond connecting atoms C13 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.18D+00. The following ModRedundant input section has been read: B 5 13 F B 2 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 estimate D2E/DX2 ! ! R2 R(1,6) 1.3387 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(2,3) 1.5573 estimate D2E/DX2 ! ! R5 R(2,8) 1.0939 estimate D2E/DX2 ! ! R6 R(2,16) 2.21 Frozen ! ! R7 R(3,4) 1.556 estimate D2E/DX2 ! ! R8 R(3,9) 1.0974 estimate D2E/DX2 ! ! R9 R(3,21) 1.0941 estimate D2E/DX2 ! ! R10 R(4,5) 1.5573 estimate D2E/DX2 ! ! R11 R(4,10) 1.0974 estimate D2E/DX2 ! ! R12 R(4,20) 1.0941 estimate D2E/DX2 ! ! R13 R(5,6) 1.511 estimate D2E/DX2 ! ! R14 R(5,11) 1.0939 estimate D2E/DX2 ! ! R15 R(5,13) 2.2145 Frozen ! ! R16 R(6,12) 1.0866 estimate D2E/DX2 ! ! R17 R(13,14) 1.425 estimate D2E/DX2 ! ! R18 R(13,16) 1.5538 estimate D2E/DX2 ! ! R19 R(13,22) 1.0971 estimate D2E/DX2 ! ! R20 R(14,15) 1.4135 estimate D2E/DX2 ! ! R21 R(15,17) 1.0968 estimate D2E/DX2 ! ! R22 R(15,18) 1.0997 estimate D2E/DX2 ! ! R23 R(15,19) 1.4135 estimate D2E/DX2 ! ! R24 R(16,19) 1.425 estimate D2E/DX2 ! ! R25 R(16,23) 1.0971 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4404 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5124 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0472 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.2599 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.5825 estimate D2E/DX2 ! ! A6 A(1,2,16) 116.2636 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.069 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.8343 estimate D2E/DX2 ! ! A9 A(8,2,16) 101.6106 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.3728 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5384 estimate D2E/DX2 ! ! A12 A(2,3,21) 109.224 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.8462 estimate D2E/DX2 ! ! A14 A(4,3,21) 110.98 estimate D2E/DX2 ! ! A15 A(9,3,21) 106.8328 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.3727 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8463 estimate D2E/DX2 ! ! A18 A(3,4,20) 110.98 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.5385 estimate D2E/DX2 ! ! A20 A(5,4,20) 109.2238 estimate D2E/DX2 ! ! A21 A(10,4,20) 106.8328 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.2597 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.0691 estimate D2E/DX2 ! ! A24 A(4,5,13) 110.7572 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.5824 estimate D2E/DX2 ! ! A26 A(6,5,13) 107.4788 estimate D2E/DX2 ! ! A27 A(11,5,13) 106.6458 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.4404 estimate D2E/DX2 ! ! A29 A(1,6,12) 124.0472 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.5124 estimate D2E/DX2 ! ! A31 A(5,13,14) 120.1411 estimate D2E/DX2 ! ! A32 A(5,13,16) 107.2603 estimate D2E/DX2 ! ! A33 A(5,13,22) 105.3596 estimate D2E/DX2 ! ! A34 A(14,13,16) 104.9215 estimate D2E/DX2 ! ! A35 A(14,13,22) 107.2744 estimate D2E/DX2 ! ! A36 A(16,13,22) 111.9964 estimate D2E/DX2 ! ! A37 A(13,14,15) 108.7576 estimate D2E/DX2 ! ! A38 A(14,15,17) 108.8076 estimate D2E/DX2 ! ! A39 A(14,15,18) 110.5275 estimate D2E/DX2 ! ! A40 A(14,15,19) 108.0349 estimate D2E/DX2 ! ! A41 A(17,15,18) 110.0783 estimate D2E/DX2 ! ! A42 A(17,15,19) 108.8075 estimate D2E/DX2 ! ! A43 A(18,15,19) 110.5276 estimate D2E/DX2 ! ! A44 A(2,16,13) 98.7841 estimate D2E/DX2 ! ! A45 A(2,16,19) 112.9834 estimate D2E/DX2 ! ! A46 A(2,16,23) 119.7952 estimate D2E/DX2 ! ! A47 A(13,16,19) 104.9215 estimate D2E/DX2 ! ! A48 A(13,16,23) 111.9964 estimate D2E/DX2 ! ! A49 A(19,16,23) 107.2744 estimate D2E/DX2 ! ! A50 A(15,19,16) 108.7576 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7488 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0752 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 62.4414 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.3 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.8761 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -117.5098 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.9498 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9498 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.7004 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 176.3719 estimate D2E/DX2 ! ! D13 D(1,2,3,21) -66.9379 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.7877 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -59.5409 estimate D2E/DX2 ! ! D16 D(8,2,3,21) 57.1493 estimate D2E/DX2 ! ! D17 D(16,2,3,4) -71.2197 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 50.4517 estimate D2E/DX2 ! ! D19 D(16,2,3,21) 167.1419 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -45.3344 estimate D2E/DX2 ! ! D21 D(1,2,16,19) 65.0647 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -167.0165 estimate D2E/DX2 ! ! D23 D(3,2,16,13) 75.6189 estimate D2E/DX2 ! ! D24 D(3,2,16,19) -173.982 estimate D2E/DX2 ! ! D25 D(3,2,16,23) -46.0632 estimate D2E/DX2 ! ! D26 D(8,2,16,13) -167.9193 estimate D2E/DX2 ! ! D27 D(8,2,16,19) -57.5202 estimate D2E/DX2 ! ! D28 D(8,2,16,23) 70.3986 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.8801 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.5727 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.8793 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0005 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 118.5477 estimate D2E/DX2 ! ! D35 D(21,3,4,5) 120.5735 estimate D2E/DX2 ! ! D36 D(21,3,4,10) -118.5467 estimate D2E/DX2 ! ! D37 D(21,3,4,20) 0.0005 estimate D2E/DX2 ! ! D38 D(3,4,5,6) -54.7008 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -178.788 estimate D2E/DX2 ! ! D40 D(3,4,5,13) 62.8984 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -176.3725 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 59.5404 estimate D2E/DX2 ! ! D43 D(10,4,5,13) -58.7732 estimate D2E/DX2 ! ! D44 D(20,4,5,6) 66.9374 estimate D2E/DX2 ! ! D45 D(20,4,5,11) -57.1498 estimate D2E/DX2 ! ! D46 D(20,4,5,13) -175.4634 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 57.749 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -122.2998 estimate D2E/DX2 ! ! D49 D(11,5,6,1) -179.0751 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 0.8761 estimate D2E/DX2 ! ! D51 D(13,5,6,1) -61.9315 estimate D2E/DX2 ! ! D52 D(13,5,6,12) 118.0197 estimate D2E/DX2 ! ! D53 D(4,5,13,14) -170.0332 estimate D2E/DX2 ! ! D54 D(4,5,13,16) -50.5478 estimate D2E/DX2 ! ! D55 D(4,5,13,22) 68.9299 estimate D2E/DX2 ! ! D56 D(6,5,13,14) -51.9572 estimate D2E/DX2 ! ! D57 D(6,5,13,16) 67.5282 estimate D2E/DX2 ! ! D58 D(6,5,13,22) -172.994 estimate D2E/DX2 ! ! D59 D(11,5,13,14) 68.9973 estimate D2E/DX2 ! ! D60 D(11,5,13,16) -171.5172 estimate D2E/DX2 ! ! D61 D(11,5,13,22) -52.0395 estimate D2E/DX2 ! ! D62 D(5,13,14,15) 107.7884 estimate D2E/DX2 ! ! D63 D(16,13,14,15) -12.8625 estimate D2E/DX2 ! ! D64 D(22,13,14,15) -132.1241 estimate D2E/DX2 ! ! D65 D(5,13,16,2) -12.0786 estimate D2E/DX2 ! ! D66 D(5,13,16,19) -128.8264 estimate D2E/DX2 ! ! D67 D(5,13,16,23) 115.1282 estimate D2E/DX2 ! ! D68 D(14,13,16,2) 116.7473 estimate D2E/DX2 ! ! D69 D(14,13,16,19) -0.0005 estimate D2E/DX2 ! ! D70 D(14,13,16,23) -116.0459 estimate D2E/DX2 ! ! D71 D(22,13,16,2) -127.2072 estimate D2E/DX2 ! ! D72 D(22,13,16,19) 116.045 estimate D2E/DX2 ! ! D73 D(22,13,16,23) -0.0005 estimate D2E/DX2 ! ! D74 D(13,14,15,17) 139.4499 estimate D2E/DX2 ! ! D75 D(13,14,15,18) -99.5673 estimate D2E/DX2 ! ! D76 D(13,14,15,19) 21.4765 estimate D2E/DX2 ! ! D77 D(14,15,19,16) -21.4769 estimate D2E/DX2 ! ! D78 D(17,15,19,16) -139.4504 estimate D2E/DX2 ! ! D79 D(18,15,19,16) 99.5669 estimate D2E/DX2 ! ! D80 D(2,16,19,15) -93.6772 estimate D2E/DX2 ! ! D81 D(13,16,19,15) 12.8633 estimate D2E/DX2 ! ! D82 D(23,16,19,15) 132.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903515 -0.552911 1.679486 2 6 0 -1.002673 -1.178102 0.307447 3 6 0 -2.305667 -0.661543 -0.371124 4 6 0 -2.305671 0.894436 -0.371132 5 6 0 -1.002677 1.411008 0.307428 6 6 0 -0.903518 0.785838 1.679476 7 1 0 -0.837826 -1.161293 2.577464 8 1 0 -0.983858 -2.271350 0.341600 9 1 0 -2.365957 -1.052087 -1.394957 10 1 0 -2.365972 1.284971 -1.394968 11 1 0 -0.983864 2.504257 0.341566 12 1 0 -0.837831 1.394233 2.577445 13 6 0 0.783006 0.781386 -0.841014 14 8 0 2.086045 0.960178 -0.292687 15 6 0 2.600520 -0.303172 0.077905 16 6 0 0.658226 -0.747970 -1.085572 17 1 0 3.662123 -0.346281 -0.194159 18 1 0 2.480879 -0.466274 1.158886 19 8 0 1.902336 -1.291477 -0.652758 20 1 0 -3.172815 1.286183 0.168990 21 1 0 -3.172814 -1.053289 0.168994 22 1 0 0.742426 1.351871 -1.777194 23 1 0 0.551642 -0.986357 -2.151098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.486530 1.557268 0.000000 4 C 2.875046 2.540411 1.555979 0.000000 5 C 2.397781 2.589110 2.540410 1.557268 0.000000 6 C 1.338749 2.397781 2.875047 2.486528 1.511021 7 H 1.086650 2.276057 3.331438 3.882629 3.434672 8 H 2.179318 1.093943 2.201507 3.503909 3.682565 9 H 3.440947 2.184629 1.097449 2.200183 3.289906 10 H 3.868961 3.289913 2.200184 1.097449 2.184631 11 H 3.338078 3.682565 3.503909 2.201508 1.093944 12 H 2.145231 3.434672 3.882630 3.331435 2.276056 13 C 3.313249 2.889153 3.441329 3.126259 2.214499 14 O 3.887978 3.804285 4.682229 4.392909 3.178614 15 C 3.860789 3.714996 4.939710 5.070169 3.996765 16 C 3.181607 2.210000 3.050011 3.463034 3.059450 17 H 4.939463 4.764857 5.978732 6.097973 5.009992 18 H 3.425296 3.656062 5.028925 5.206107 4.047757 19 O 3.722585 3.061686 4.264203 4.750247 4.082215 20 H 3.288402 3.286546 2.199387 1.094137 2.178129 21 H 2.771585 2.178132 1.094137 2.199388 3.286551 22 H 4.276208 3.713740 3.914300 3.387795 2.719289 23 H 4.120525 2.914979 3.382015 3.856151 3.769299 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338078 2.500528 0.000000 9 H 3.868958 4.257610 2.532278 0.000000 10 H 3.440946 4.909140 4.192055 2.337058 0.000000 11 H 2.179317 4.296141 4.775607 4.192049 2.532278 12 H 1.086650 2.555526 4.296141 4.909137 4.257607 13 C 3.032697 4.252892 3.720159 3.685709 3.236746 14 O 3.585709 4.613830 4.502155 5.008447 4.597931 15 C 4.003655 4.336634 4.097686 5.234128 5.418266 16 C 3.526627 3.978296 2.655927 3.055142 3.657096 17 H 5.063328 5.347493 5.057477 6.186908 6.359313 18 H 3.645949 3.675489 3.991323 5.509729 5.751609 19 O 4.198496 4.237897 3.206090 4.338951 5.040577 20 H 2.771574 4.152476 4.180594 2.926509 1.759819 21 H 3.288411 3.356272 2.510975 1.759819 2.926505 22 H 3.870154 5.270316 4.538400 3.948059 3.132525 23 H 4.464466 4.931584 3.197266 3.014707 3.774008 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 C 2.736532 3.832565 0.000000 14 O 3.494395 4.120086 1.424970 0.000000 15 C 4.560591 4.577242 2.307388 1.413534 0.000000 16 C 3.912820 4.499434 1.553805 2.363283 2.307386 17 H 5.477022 5.564240 3.159014 2.049529 1.096758 18 H 4.636433 4.060497 2.905001 2.073096 1.099744 19 O 4.870978 5.015552 2.363282 2.287652 1.413534 20 H 2.510975 3.356260 4.113812 5.289143 5.988802 21 H 4.180600 4.152487 4.476010 5.650027 5.822574 22 H 2.966010 4.632698 1.097056 2.040220 3.103719 23 H 4.555824 5.473295 2.212411 3.097916 3.103723 16 17 18 19 20 16 C 0.000000 17 H 3.159014 0.000000 18 H 2.904997 1.800130 0.000000 19 O 1.424969 2.049527 2.073096 0.000000 20 H 4.515371 7.036562 6.001272 5.751240 0.000000 21 H 4.042774 6.880997 5.769638 5.146762 2.339472 22 H 2.212411 3.730195 3.866321 3.097908 4.372764 23 H 1.097057 3.730201 3.866320 2.040219 4.941541 21 22 23 21 H 0.000000 22 H 4.990145 0.000000 23 H 4.388494 2.375607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111719 0.180827 1.611243 2 6 0 0.891186 1.184489 0.503446 3 6 0 2.093553 1.095383 -0.482180 4 6 0 2.255237 -0.374077 -0.967582 5 6 0 1.160221 -1.260655 -0.304255 6 6 0 1.250829 -1.083482 1.193606 7 1 0 1.149546 0.484804 2.653824 8 1 0 0.765481 2.204130 0.879267 9 1 0 1.923490 1.770448 -1.330566 10 1 0 2.166346 -0.436659 -2.059633 11 1 0 1.261714 -2.305933 -0.610534 12 1 0 1.415092 -1.928623 1.856600 13 6 0 -0.861896 -0.609791 -0.929897 14 8 0 -2.016021 -1.139612 -0.283503 15 6 0 -2.581953 -0.133713 0.532563 16 6 0 -0.943854 0.924788 -0.700417 17 1 0 -3.674124 -0.178652 0.443005 18 1 0 -2.283036 -0.274598 1.581485 19 8 0 -2.136692 1.119734 0.054348 20 1 0 3.242897 -0.766263 -0.707094 21 1 0 2.999803 1.443128 0.022717 22 1 0 -0.935233 -0.870792 -1.992927 23 1 0 -1.060530 1.475421 -1.642076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9389835 0.8714839 0.8278404 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 368.8434621080 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) = 0.862922892876E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.15932 -1.07014 -1.05872 -0.95379 -0.94946 Alpha occ. eigenvalues -- -0.91394 -0.84633 -0.78928 -0.76423 -0.75909 Alpha occ. eigenvalues -- -0.64813 -0.62774 -0.61656 -0.61519 -0.58240 Alpha occ. eigenvalues -- -0.56013 -0.53502 -0.51730 -0.50376 -0.49508 Alpha occ. eigenvalues -- -0.48506 -0.47915 -0.45799 -0.44506 -0.44329 Alpha occ. eigenvalues -- -0.42000 -0.40991 -0.38714 -0.31477 -0.31436 Alpha virt. eigenvalues -- 0.00112 0.00373 0.05834 0.07516 0.09084 Alpha virt. eigenvalues -- 0.12611 0.13896 0.14054 0.14151 0.16003 Alpha virt. eigenvalues -- 0.16063 0.17037 0.17408 0.19166 0.19313 Alpha virt. eigenvalues -- 0.19671 0.20096 0.21051 0.21289 0.21390 Alpha virt. eigenvalues -- 0.21882 0.22675 0.22852 0.22972 0.23069 Alpha virt. eigenvalues -- 0.23435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.190098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.033937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272654 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159686 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884649 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866899 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883498 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855125 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.957453 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.429809 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.800418 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.980532 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867636 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885642 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.434345 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859642 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.863709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.850420 Mulliken charges: 1 1 C -0.190098 2 C -0.033937 3 C -0.280086 4 C -0.272654 5 C -0.067738 6 C -0.159686 7 H 0.148435 8 H 0.115351 9 H 0.134852 10 H 0.133101 11 H 0.116502 12 H 0.144875 13 C 0.042547 14 O -0.429809 15 C 0.199582 16 C 0.019468 17 H 0.132364 18 H 0.114358 19 O -0.434345 20 H 0.140358 21 H 0.140688 22 H 0.136291 23 H 0.149580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041663 2 C 0.081414 3 C -0.004546 4 C 0.000805 5 C 0.048764 6 C -0.014811 13 C 0.178837 14 O -0.429809 15 C 0.446305 16 C 0.169049 19 O -0.434345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9838 Y= 0.1181 Z= -0.3032 Tot= 2.0103 N-N= 3.688434621080D+02 E-N=-6.622450175935D+02 KE=-3.702465481595D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014112617 -0.013876758 -0.031088449 2 6 0.006438376 -0.004784808 -0.009276037 3 6 0.033098509 0.009980216 -0.002779518 4 6 0.035277881 -0.010433009 -0.003918231 5 6 0.017710792 -0.011115511 0.007907814 6 6 0.009438925 0.015393817 -0.028800875 7 1 0.001456812 -0.001910039 -0.006280915 8 1 0.010044040 0.003175786 -0.006924629 9 1 -0.000384881 -0.000079625 -0.002523019 10 1 -0.000339390 -0.000018832 -0.002567744 11 1 0.012085776 -0.004344387 -0.008709932 12 1 0.001385126 0.001659055 -0.005604847 13 6 -0.042058953 -0.024683771 0.007299650 14 8 -0.028872327 0.022362239 -0.002092984 15 6 0.018729143 -0.005622715 0.024276960 16 6 -0.029656141 0.041623926 0.049714999 17 1 0.001999983 0.000906608 -0.005616560 18 1 -0.004775942 -0.000151609 0.002684327 19 8 -0.029011174 -0.014212943 -0.009968747 20 1 -0.002185066 0.001588894 0.003107090 21 1 -0.002484852 -0.001452746 0.002974099 22 1 -0.007918789 0.008828565 0.014056469 23 1 -0.014090468 -0.012832353 0.014131078 ------------------------------------------------------------------- Cartesian Forces: Max 0.049714999 RMS 0.016240665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083147934 RMS 0.012240568 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00376 0.00609 0.01203 0.01599 0.01693 Eigenvalues --- 0.01920 0.01967 0.02914 0.03128 0.03597 Eigenvalues --- 0.04335 0.04455 0.04710 0.04852 0.04931 Eigenvalues --- 0.05072 0.05321 0.05796 0.06085 0.06767 Eigenvalues --- 0.07096 0.07483 0.07740 0.07741 0.07794 Eigenvalues --- 0.08111 0.09346 0.10016 0.10315 0.10373 Eigenvalues --- 0.11846 0.12195 0.12945 0.16000 0.16000 Eigenvalues --- 0.17197 0.18779 0.20107 0.24083 0.25356 Eigenvalues --- 0.25480 0.27062 0.28318 0.30422 0.33710 Eigenvalues --- 0.33966 0.33966 0.34010 0.34010 0.34043 Eigenvalues --- 0.34339 0.34339 0.34361 0.34361 0.35203 Eigenvalues --- 0.35203 0.38208 0.38789 0.41944 0.42698 Eigenvalues --- 0.518251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.79601221D-02 EMin= 3.75602200D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.05731042 RMS(Int)= 0.00191946 Iteration 2 RMS(Cart)= 0.00220276 RMS(Int)= 0.00115310 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00115309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115309 Iteration 1 RMS(Cart)= 0.00007418 RMS(Int)= 0.00001594 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00001802 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 -0.03231 0.00000 -0.07479 -0.07411 2.78131 R2 2.52987 0.01449 0.00000 0.02043 0.02145 2.55132 R3 2.05347 -0.00403 0.00000 -0.00835 -0.00835 2.04512 R4 2.94281 -0.02566 0.00000 -0.06288 -0.06248 2.88033 R5 2.06725 -0.00322 0.00000 -0.00681 -0.00681 2.06045 R6 4.17629 -0.08315 0.00000 0.00000 0.00000 4.17630 R7 2.94037 -0.00627 0.00000 -0.01230 -0.01195 2.92842 R8 2.07388 0.00240 0.00000 0.00514 0.00514 2.07901 R9 2.06762 0.00396 0.00000 0.00838 0.00838 2.07600 R10 2.94281 -0.02297 0.00000 -0.06100 -0.06116 2.88165 R11 2.07388 0.00241 0.00000 0.00514 0.00514 2.07902 R12 2.06762 0.00383 0.00000 0.00812 0.00812 2.07574 R13 2.85542 -0.03274 0.00000 -0.07302 -0.07282 2.78260 R14 2.06725 -0.00441 0.00000 -0.00932 -0.00932 2.05793 R15 4.18480 -0.08197 0.00000 0.00000 0.00000 4.18480 R16 2.05347 -0.00362 0.00000 -0.00749 -0.00749 2.04598 R17 2.69280 -0.01605 0.00000 -0.03057 -0.03034 2.66246 R18 2.93627 -0.02248 0.00000 -0.07753 -0.07849 2.85778 R19 2.07314 -0.00711 0.00000 -0.01518 -0.01518 2.05796 R20 2.67119 0.01558 0.00000 0.03466 0.03438 2.70557 R21 2.07257 0.00329 0.00000 0.00702 0.00702 2.07960 R22 2.07821 0.00318 0.00000 0.00684 0.00684 2.08506 R23 2.67119 0.01553 0.00000 0.03425 0.03393 2.70512 R24 2.69280 -0.01399 0.00000 -0.02803 -0.02805 2.66475 R25 2.07314 -0.00957 0.00000 -0.02042 -0.02042 2.05271 A1 1.99736 0.00150 0.00000 0.02440 0.02419 2.02156 A2 2.12079 -0.00592 0.00000 -0.03278 -0.03267 2.08812 A3 2.16503 0.00442 0.00000 0.00838 0.00848 2.17351 A4 1.88949 0.01311 0.00000 0.05268 0.04713 1.93662 A5 1.96494 0.00256 0.00000 0.03631 0.03301 1.99794 A6 2.02918 -0.01232 0.00000 -0.07199 -0.07069 1.95849 A7 1.93852 0.00412 0.00000 0.04877 0.04630 1.98482 A8 1.86461 -0.01120 0.00000 -0.05850 -0.05728 1.80733 A9 1.77344 0.00252 0.00000 -0.01210 -0.01102 1.76242 A10 1.90891 -0.00028 0.00000 0.01901 0.01904 1.92795 A11 1.91181 0.00107 0.00000 0.00156 0.00138 1.91318 A12 1.90632 -0.00094 0.00000 -0.01192 -0.01174 1.89457 A13 1.93463 -0.00025 0.00000 -0.00433 -0.00410 1.93053 A14 1.93697 0.00012 0.00000 -0.00724 -0.00753 1.92944 A15 1.86458 0.00029 0.00000 0.00228 0.00226 1.86685 A16 1.90891 0.00433 0.00000 0.02718 0.02660 1.93552 A17 1.93463 -0.00129 0.00000 -0.00357 -0.00329 1.93134 A18 1.93697 -0.00140 0.00000 -0.01147 -0.01145 1.92551 A19 1.91181 -0.00064 0.00000 -0.00102 -0.00082 1.91099 A20 1.90631 -0.00223 0.00000 -0.01467 -0.01453 1.89179 A21 1.86458 0.00110 0.00000 0.00259 0.00244 1.86702 A22 1.88949 0.01090 0.00000 0.04763 0.04293 1.93242 A23 1.93852 0.00487 0.00000 0.04639 0.04326 1.98178 A24 1.93308 -0.01139 0.00000 -0.06251 -0.06077 1.87231 A25 1.96493 0.00333 0.00000 0.03884 0.03616 2.00110 A26 1.87586 -0.00799 0.00000 -0.04434 -0.04324 1.83262 A27 1.86132 -0.00085 0.00000 -0.03279 -0.03204 1.82928 A28 1.99736 -0.00102 0.00000 0.02006 0.01942 2.01678 A29 2.16503 0.00508 0.00000 0.00817 0.00849 2.17352 A30 2.12079 -0.00406 0.00000 -0.02823 -0.02791 2.09288 A31 2.09686 -0.01491 0.00000 -0.06635 -0.06635 2.03051 A32 1.87204 0.00282 0.00000 0.00299 0.00191 1.87395 A33 1.83887 -0.00554 0.00000 -0.03968 -0.03925 1.79962 A34 1.83123 0.00889 0.00000 0.02368 0.02344 1.85467 A35 1.87229 0.00400 0.00000 0.02767 0.02356 1.89586 A36 1.95471 0.00575 0.00000 0.06129 0.06095 2.01566 A37 1.89818 -0.00307 0.00000 -0.01187 -0.01168 1.88650 A38 1.89905 0.00097 0.00000 -0.00382 -0.00346 1.89559 A39 1.92907 0.00150 0.00000 -0.00136 -0.00192 1.92715 A40 1.88557 -0.00983 0.00000 -0.01916 -0.01929 1.86628 A41 1.92123 0.00456 0.00000 0.02808 0.02806 1.94929 A42 1.89905 0.00208 0.00000 -0.00061 -0.00043 1.89862 A43 1.92907 0.00050 0.00000 -0.00402 -0.00440 1.92467 A44 1.72411 0.00972 0.00000 0.03689 0.03717 1.76127 A45 1.97193 -0.01314 0.00000 -0.05171 -0.05273 1.91921 A46 2.09082 -0.00854 0.00000 -0.07156 -0.07281 2.01801 A47 1.83123 0.00647 0.00000 0.02179 0.02246 1.85368 A48 1.95471 0.00135 0.00000 0.04654 0.04747 2.00218 A49 1.87229 0.00634 0.00000 0.03234 0.02756 1.89985 A50 1.89818 -0.00271 0.00000 -0.01380 -0.01407 1.88411 D1 -1.00791 0.01160 0.00000 0.08450 0.08615 -0.92175 D2 3.12545 -0.00469 0.00000 -0.03923 -0.03937 3.08609 D3 1.08981 -0.00120 0.00000 0.00048 0.00094 1.09075 D4 2.13454 0.01036 0.00000 0.08310 0.08437 2.21891 D5 -0.01529 -0.00593 0.00000 -0.04063 -0.04115 -0.05644 D6 -2.05093 -0.00244 0.00000 -0.00093 -0.00084 -2.05177 D7 0.00000 -0.00174 0.00000 -0.00598 -0.00575 -0.00576 D8 -3.14072 -0.00213 0.00000 -0.00340 -0.00368 3.13879 D9 3.14072 -0.00046 0.00000 -0.00455 -0.00390 3.13682 D10 0.00000 -0.00086 0.00000 -0.00197 -0.00182 -0.00182 D11 0.95470 -0.01013 0.00000 -0.07724 -0.07890 0.87581 D12 3.07827 -0.00994 0.00000 -0.06955 -0.07084 3.00743 D13 -1.16829 -0.00952 0.00000 -0.07274 -0.07403 -1.24232 D14 3.12043 0.00484 0.00000 0.03685 0.03758 -3.12517 D15 -1.03918 0.00503 0.00000 0.04453 0.04564 -0.99354 D16 0.99744 0.00545 0.00000 0.04135 0.04244 1.03989 D17 -1.24302 0.00386 0.00000 0.01484 0.01427 -1.22875 D18 0.88055 0.00405 0.00000 0.02253 0.02233 0.90288 D19 2.91718 0.00448 0.00000 0.01935 0.01914 2.93631 D20 -0.79124 -0.00282 0.00000 -0.00396 -0.00467 -0.79590 D21 1.13559 0.00523 0.00000 0.02286 0.02098 1.15657 D22 -2.91499 -0.00744 0.00000 -0.05314 -0.05184 -2.96683 D23 1.31980 -0.00237 0.00000 -0.02698 -0.02604 1.29376 D24 -3.03656 0.00568 0.00000 -0.00016 -0.00039 -3.03695 D25 -0.80395 -0.00699 0.00000 -0.07616 -0.07322 -0.87717 D26 -2.93075 -0.00094 0.00000 -0.00032 -0.00052 -2.93127 D27 -1.00392 0.00711 0.00000 0.02650 0.02512 -0.97879 D28 1.22869 -0.00556 0.00000 -0.04950 -0.04770 1.18099 D29 0.00000 0.00021 0.00000 0.00056 0.00024 0.00025 D30 2.10976 0.00142 0.00000 0.01478 0.01476 2.12452 D31 -2.10439 0.00106 0.00000 0.00835 0.00845 -2.09594 D32 -2.10974 -0.00077 0.00000 -0.01106 -0.01141 -2.12115 D33 0.00001 0.00043 0.00000 0.00316 0.00311 0.00312 D34 2.06905 0.00007 0.00000 -0.00327 -0.00320 2.06584 D35 2.10440 -0.00106 0.00000 -0.00647 -0.00683 2.09757 D36 -2.06903 0.00014 0.00000 0.00775 0.00769 -2.06134 D37 0.00001 -0.00022 0.00000 0.00132 0.00137 0.00138 D38 -0.95471 0.00907 0.00000 0.07493 0.07657 -0.87814 D39 -3.12044 -0.00583 0.00000 -0.03730 -0.03785 3.12490 D40 1.09778 -0.00057 0.00000 0.01411 0.01454 1.11232 D41 -3.07828 0.00833 0.00000 0.06276 0.06399 -3.01429 D42 1.03918 -0.00657 0.00000 -0.04947 -0.05043 0.98874 D43 -1.02579 -0.00131 0.00000 0.00194 0.00196 -1.02383 D44 1.16828 0.00866 0.00000 0.06862 0.06975 1.23803 D45 -0.99745 -0.00624 0.00000 -0.04361 -0.04467 -1.04212 D46 -3.06241 -0.00098 0.00000 0.00781 0.00772 -3.05469 D47 1.00791 -0.01185 0.00000 -0.07997 -0.08120 0.92672 D48 -2.13453 -0.01146 0.00000 -0.08245 -0.08315 -2.21768 D49 -3.12545 0.00433 0.00000 0.03883 0.03896 -3.08649 D50 0.01529 0.00471 0.00000 0.03635 0.03700 0.05230 D51 -1.08091 0.00015 0.00000 -0.00712 -0.00774 -1.08865 D52 2.05983 0.00054 0.00000 -0.00960 -0.00970 2.05014 D53 -2.96764 -0.00654 0.00000 -0.00401 -0.00341 -2.97105 D54 -0.88223 -0.00243 0.00000 -0.01513 -0.01473 -0.89696 D55 1.20305 0.00277 0.00000 0.03691 0.03626 1.23931 D56 -0.90682 -0.00453 0.00000 -0.00798 -0.00763 -0.91445 D57 1.17859 -0.00042 0.00000 -0.01909 -0.01895 1.15964 D58 -3.01932 0.00478 0.00000 0.03294 0.03204 -2.98728 D59 1.20423 -0.00537 0.00000 -0.00397 -0.00389 1.20034 D60 -2.99354 -0.00126 0.00000 -0.01509 -0.01521 -3.00875 D61 -0.90826 0.00394 0.00000 0.03695 0.03577 -0.87249 D62 1.88126 0.00215 0.00000 -0.00830 -0.00933 1.87194 D63 -0.22449 0.00075 0.00000 0.01139 0.01188 -0.21261 D64 -2.30600 -0.01229 0.00000 -0.08447 -0.08558 -2.39158 D65 -0.21081 -0.00014 0.00000 0.01334 0.01367 -0.19714 D66 -2.24844 0.00840 0.00000 0.04858 0.04912 -2.19932 D67 2.00937 -0.00355 0.00000 -0.02541 -0.02483 1.98454 D68 2.03763 -0.01095 0.00000 -0.05018 -0.05072 1.98691 D69 -0.00001 -0.00241 0.00000 -0.01494 -0.01527 -0.01528 D70 -2.02538 -0.01435 0.00000 -0.08893 -0.08922 -2.11460 D71 -2.22018 0.00179 0.00000 0.02666 0.02714 -2.19304 D72 2.02537 0.01033 0.00000 0.06190 0.06260 2.08796 D73 -0.00001 -0.00161 0.00000 -0.01209 -0.01135 -0.01136 D74 2.43386 -0.00469 0.00000 -0.02467 -0.02470 2.40916 D75 -1.73778 0.00251 0.00000 0.00674 0.00662 -1.73115 D76 0.37484 -0.00220 0.00000 -0.01114 -0.01180 0.36303 D77 -0.37484 0.00040 0.00000 0.00099 0.00200 -0.37285 D78 -2.43387 0.00360 0.00000 0.01658 0.01689 -2.41698 D79 1.73777 -0.00369 0.00000 -0.01523 -0.01484 1.72293 D80 -1.63498 -0.00607 0.00000 -0.02009 -0.01943 -1.65440 D81 0.22451 0.00327 0.00000 0.01314 0.01271 0.23722 D82 2.30601 0.01114 0.00000 0.09329 0.09564 2.40165 Item Value Threshold Converged? Maximum Force 0.032028 0.000450 NO RMS Force 0.007916 0.000300 NO Maximum Displacement 0.239109 0.001800 NO RMS Displacement 0.057480 0.001200 NO Predicted change in Energy=-2.870889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838483 -0.568549 1.635300 2 6 0 -1.022450 -1.204991 0.321031 3 6 0 -2.263490 -0.662890 -0.378364 4 6 0 -2.253966 0.886731 -0.374858 5 6 0 -1.009120 1.421424 0.324991 6 6 0 -0.835266 0.781540 1.639732 7 1 0 -0.718038 -1.185231 2.516446 8 1 0 -0.967061 -2.293839 0.334712 9 1 0 -2.304780 -1.047600 -1.408248 10 1 0 -2.293692 1.277432 -1.402550 11 1 0 -0.950329 2.508774 0.337648 12 1 0 -0.713455 1.392108 2.525493 13 6 0 0.743185 0.773588 -0.864017 14 8 0 2.007526 0.980984 -0.277958 15 6 0 2.521666 -0.290921 0.131633 16 6 0 0.615896 -0.717776 -1.079878 17 1 0 3.590902 -0.336554 -0.124680 18 1 0 2.354348 -0.444114 1.211425 19 8 0 1.823551 -1.285874 -0.624583 20 1 0 -3.138855 1.272502 0.149266 21 1 0 -3.152626 -1.044214 0.142101 22 1 0 0.671775 1.384931 -1.762423 23 1 0 0.455301 -1.015210 -2.112196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471804 0.000000 3 C 2.468681 1.524207 0.000000 4 C 2.856950 2.525112 1.549653 0.000000 5 C 2.388727 2.626451 2.532294 1.524903 0.000000 6 C 1.350100 2.391718 2.863374 2.466241 1.472488 7 H 1.082230 2.216508 3.322828 3.874499 3.417873 8 H 2.164414 1.090342 2.202090 3.503661 3.715513 9 H 3.412140 2.158598 1.100166 2.193652 3.283128 10 H 3.841069 3.278599 2.194246 1.100171 2.157604 11 H 3.341605 3.714502 3.506639 2.199582 1.089012 12 H 2.156907 3.420534 3.880465 3.322742 2.220470 13 C 3.248014 2.904579 3.367405 3.038913 2.214498 14 O 3.763160 3.783917 4.577551 4.263636 3.107682 15 C 3.691706 3.664990 4.826611 4.944700 3.928862 16 C 3.083777 2.210001 2.964118 3.362679 3.031585 17 H 4.771877 4.715492 5.868965 5.976747 4.944986 18 H 3.223247 3.574143 4.888733 5.052128 3.947013 19 O 3.564835 3.000074 4.141573 4.626955 4.031770 20 H 3.299920 3.262920 2.188698 1.098432 2.142155 21 H 2.794845 2.143715 1.098570 2.191662 3.272222 22 H 4.200176 3.730800 3.837312 3.276202 2.680305 23 H 3.989625 2.853131 3.243783 3.738429 3.744542 6 7 8 9 10 6 C 0.000000 7 H 2.156515 0.000000 8 H 3.343411 2.459876 0.000000 9 H 3.846479 4.235553 2.525968 0.000000 10 H 3.410043 4.889369 4.187124 2.325066 0.000000 11 H 2.166102 4.294972 4.802643 4.186942 2.519745 12 H 1.082684 2.577359 4.295351 4.894773 4.235542 13 C 2.959785 4.171292 3.710930 3.592075 3.125139 14 O 3.434935 4.464290 4.466318 4.897825 4.455677 15 C 3.833213 4.121020 4.027919 5.122341 5.291608 16 C 3.427841 3.864123 2.644011 2.957526 3.542693 17 H 4.894308 5.124722 4.981670 6.075541 6.234288 18 H 3.443735 3.419341 3.901520 5.379066 5.603647 19 O 4.058402 4.041765 3.118293 4.208802 4.911970 20 H 2.787302 4.183820 4.179697 2.916231 1.767048 21 H 3.308540 3.403619 2.524947 1.767041 2.917834 22 H 3.769603 5.181316 4.540606 3.860378 2.989156 23 H 4.355552 4.778071 3.105699 2.848621 3.649215 11 12 13 14 15 11 H 0.000000 12 H 2.467734 0.000000 13 C 2.706078 3.740741 0.000000 14 O 3.385560 3.928371 1.408913 0.000000 15 C 4.464916 4.362242 2.299455 1.431728 0.000000 16 C 3.856561 4.383775 1.512271 2.337840 2.298243 17 H 5.378886 5.342208 3.144603 2.065546 1.100475 18 H 4.517069 3.809186 2.895877 2.090323 1.103364 19 O 4.797879 4.850872 2.337926 2.300574 1.431489 20 H 2.520615 3.397546 4.043005 5.172305 5.872486 21 H 4.184743 4.191155 4.415203 5.559231 5.724085 22 H 2.881760 4.506122 1.089024 2.037410 3.133373 23 H 4.516193 5.354375 2.200142 3.123879 3.135160 16 17 18 19 20 16 C 0.000000 17 H 3.147760 0.000000 18 H 2.889147 1.823681 0.000000 19 O 1.410127 2.067521 2.088356 0.000000 20 H 4.423817 6.924864 5.852369 5.636452 0.000000 21 H 3.975117 6.785804 5.641838 5.040688 2.316769 22 H 2.211417 3.763910 3.875594 3.123214 4.264750 23 H 1.086249 3.773961 3.870269 2.039205 4.823463 21 22 23 21 H 0.000000 22 H 4.914672 0.000000 23 H 4.254390 2.435134 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006087 0.269988 1.587119 2 6 0 0.900847 1.227466 0.474301 3 6 0 2.054652 1.052805 -0.506226 4 6 0 2.202360 -0.436185 -0.909362 5 6 0 1.153615 -1.295307 -0.211243 6 6 0 1.139989 -1.026899 1.236511 7 1 0 0.974140 0.629537 2.607377 8 1 0 0.738907 2.261032 0.781486 9 1 0 1.882830 1.679230 -1.394165 10 1 0 2.107660 -0.554489 -1.999046 11 1 0 1.207883 -2.349937 -0.477243 12 1 0 1.231387 -1.846161 1.938408 13 6 0 -0.830247 -0.630001 -0.936269 14 8 0 -1.950318 -1.150053 -0.258018 15 6 0 -2.513873 -0.102101 0.538253 16 6 0 -0.892368 0.871526 -0.767387 17 1 0 -3.610069 -0.146212 0.451917 18 1 0 -2.183407 -0.195258 1.586836 19 8 0 -2.057178 1.135438 -0.017703 20 1 0 3.197248 -0.809767 -0.631533 21 1 0 2.975640 1.416710 -0.030610 22 1 0 -0.849825 -0.987115 -1.964889 23 1 0 -0.938807 1.431598 -1.696957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375592 0.9190597 0.8679447 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 372.1403148915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.024718 0.007668 0.003350 Ang= 2.99 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) = 0.532559424482E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0014 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 0.009618856 -0.007532806 -0.017394928 2 6 0.019861207 -0.003306866 -0.015370530 3 6 0.018250701 0.006343238 -0.007069533 4 6 0.019587653 -0.006175282 -0.008523453 5 6 0.027785426 -0.008801437 -0.001234273 6 6 0.006614995 0.008218521 -0.016372981 7 1 0.002968214 -0.000452915 -0.001101763 8 1 0.007396627 0.001404997 -0.006550748 9 1 -0.001475039 -0.000107212 -0.002519191 10 1 -0.001394726 -0.000125485 -0.002629405 11 1 0.008941404 -0.001840513 -0.007532606 12 1 0.003068280 0.000295798 -0.000990583 13 6 -0.041333577 -0.013957995 0.009287630 14 8 -0.014650110 0.011806760 0.003603225 15 6 0.012368096 -0.003931747 0.015872296 16 6 -0.032076793 0.028741611 0.041469551 17 1 -0.001270516 0.000678973 -0.003893630 18 1 -0.003810691 0.000590803 -0.001096988 19 8 -0.013403760 -0.008460068 -0.001032667 20 1 -0.003422806 0.001400116 0.001451398 21 1 -0.003489967 -0.000994149 0.001320916 22 1 -0.007531300 0.008124128 0.010565578 23 1 -0.012602176 -0.011918470 0.009742683 ------------------------------------------------------------------- Cartesian Forces: Max 0.041469551 RMS 0.012521021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071999899 RMS 0.009439148 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-02 DEPred=-2.87D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 5.0454D-01 1.4033D+00 Trust test= 1.15D+00 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.578 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.95876. Iteration 1 RMS(Cart)= 0.10783886 RMS(Int)= 0.00829993 Iteration 2 RMS(Cart)= 0.00757698 RMS(Int)= 0.00620835 Iteration 3 RMS(Cart)= 0.00004771 RMS(Int)= 0.00620821 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00620821 Iteration 1 RMS(Cart)= 0.00041163 RMS(Int)= 0.00009386 Iteration 2 RMS(Cart)= 0.00005845 RMS(Int)= 0.00010181 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00010622 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00010751 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00010786 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78131 -0.01385 -0.14517 0.00000 -0.14154 2.63976 R2 2.55132 0.00866 0.04202 0.00000 0.04686 2.59818 R3 2.04512 -0.00031 -0.01636 0.00000 -0.01636 2.02876 R4 2.88033 -0.00689 -0.12238 0.00000 -0.12024 2.76009 R5 2.06045 -0.00111 -0.01333 0.00000 -0.01333 2.04712 R6 4.17630 -0.07200 0.00000 0.00000 0.00000 4.17630 R7 2.92842 -0.00105 -0.02341 0.00000 -0.02158 2.90684 R8 2.07901 0.00245 0.01006 0.00000 0.01006 2.08907 R9 2.07600 0.00380 0.01641 0.00000 0.01641 2.09241 R10 2.88165 -0.00491 -0.11980 0.00000 -0.12048 2.76117 R11 2.07902 0.00246 0.01008 0.00000 0.01008 2.08910 R12 2.07574 0.00394 0.01590 0.00000 0.01590 2.09163 R13 2.78260 -0.01510 -0.14263 0.00000 -0.14173 2.64087 R14 2.05793 -0.00144 -0.01826 0.00000 -0.01826 2.03968 R15 4.18480 -0.07060 0.00000 0.00000 0.00000 4.18480 R16 2.04598 -0.00030 -0.01468 0.00000 -0.01468 2.03129 R17 2.66246 -0.00570 -0.05943 0.00000 -0.05779 2.60467 R18 2.85778 -0.01506 -0.15374 0.00000 -0.15736 2.70042 R19 2.05796 -0.00366 -0.02973 0.00000 -0.02973 2.02822 R20 2.70557 0.00730 0.06735 0.00000 0.06516 2.77073 R21 2.07960 -0.00036 0.01376 0.00000 0.01376 2.09336 R22 2.08506 -0.00058 0.01340 0.00000 0.01340 2.09846 R23 2.70512 0.00687 0.06646 0.00000 0.06408 2.76920 R24 2.66475 -0.00409 -0.05494 0.00000 -0.05476 2.61000 R25 2.05271 -0.00413 -0.04000 0.00000 -0.04000 2.01271 A1 2.02156 0.00063 0.04739 0.00000 0.04639 2.06794 A2 2.08812 -0.00109 -0.06400 0.00000 -0.06349 2.02462 A3 2.17351 0.00046 0.01661 0.00000 0.01709 2.19060 A4 1.93662 0.01030 0.09232 0.00000 0.06100 1.99762 A5 1.99794 0.00092 0.06466 0.00000 0.04754 2.04548 A6 1.95849 -0.00973 -0.13847 0.00000 -0.13115 1.82734 A7 1.98482 0.00195 0.09069 0.00000 0.07752 2.06234 A8 1.80733 -0.00868 -0.11220 0.00000 -0.10498 1.70234 A9 1.76242 0.00254 -0.02159 0.00000 -0.01688 1.74554 A10 1.92795 -0.00140 0.03729 0.00000 0.03741 1.96536 A11 1.91318 0.00162 0.00269 0.00000 0.00160 1.91478 A12 1.89457 0.00054 -0.02301 0.00000 -0.02195 1.87262 A13 1.93053 -0.00026 -0.00803 0.00000 -0.00717 1.92336 A14 1.92944 0.00009 -0.01474 0.00000 -0.01588 1.91356 A15 1.86685 -0.00052 0.00443 0.00000 0.00429 1.87114 A16 1.93552 0.00160 0.05211 0.00000 0.04907 1.98459 A17 1.93134 -0.00103 -0.00645 0.00000 -0.00556 1.92578 A18 1.92551 -0.00081 -0.02244 0.00000 -0.02182 1.90369 A19 1.91099 0.00061 -0.00161 0.00000 -0.00056 1.91043 A20 1.89179 -0.00040 -0.02846 0.00000 -0.02780 1.86398 A21 1.86702 -0.00001 0.00477 0.00000 0.00401 1.87103 A22 1.93242 0.00905 0.08408 0.00000 0.05806 1.99047 A23 1.98178 0.00206 0.08473 0.00000 0.06770 2.04948 A24 1.87231 -0.00857 -0.11903 0.00000 -0.10963 1.76268 A25 2.00110 0.00172 0.07083 0.00000 0.05672 2.05781 A26 1.83262 -0.00670 -0.08469 0.00000 -0.07925 1.75338 A27 1.82928 0.00000 -0.06275 0.00000 -0.05845 1.77083 A28 2.01678 -0.00095 0.03803 0.00000 0.03457 2.05135 A29 2.17352 0.00107 0.01663 0.00000 0.01836 2.19188 A30 2.09288 -0.00012 -0.05467 0.00000 -0.05293 2.03995 A31 2.03051 -0.01050 -0.12997 0.00000 -0.12940 1.90111 A32 1.87395 0.00305 0.00374 0.00000 -0.00157 1.87238 A33 1.79962 -0.00594 -0.07689 0.00000 -0.07352 1.72610 A34 1.85467 0.00467 0.04592 0.00000 0.04312 1.89778 A35 1.89586 0.00288 0.04616 0.00000 0.02189 1.91775 A36 2.01566 0.00540 0.11939 0.00000 0.11623 2.13189 A37 1.88650 -0.00142 -0.02288 0.00000 -0.02052 1.86598 A38 1.89559 0.00039 -0.00677 0.00000 -0.00491 1.89069 A39 1.92715 -0.00006 -0.00376 0.00000 -0.00642 1.92073 A40 1.86628 -0.00515 -0.03778 0.00000 -0.03948 1.82679 A41 1.94929 0.00396 0.05496 0.00000 0.05479 2.00407 A42 1.89862 0.00087 -0.00085 0.00000 -0.00009 1.89853 A43 1.92467 -0.00038 -0.00863 0.00000 -0.01019 1.91447 A44 1.76127 0.00857 0.07280 0.00000 0.07342 1.83470 A45 1.91921 -0.01022 -0.10328 0.00000 -0.10793 1.81128 A46 2.01801 -0.00870 -0.14262 0.00000 -0.14797 1.87005 A47 1.85368 0.00348 0.04399 0.00000 0.04752 1.90121 A48 2.00218 0.00257 0.09299 0.00000 0.09629 2.09847 A49 1.89985 0.00464 0.05398 0.00000 0.02447 1.92432 A50 1.88411 -0.00149 -0.02755 0.00000 -0.02812 1.85599 D1 -0.92175 0.00854 0.16876 0.00000 0.17480 -0.74696 D2 3.08609 -0.00455 -0.07711 0.00000 -0.07624 3.00984 D3 1.09075 -0.00174 0.00184 0.00000 0.00469 1.09544 D4 2.21891 0.00892 0.16527 0.00000 0.16968 2.38859 D5 -0.05644 -0.00416 -0.08060 0.00000 -0.08136 -0.13780 D6 -2.05177 -0.00135 -0.00165 0.00000 -0.00043 -2.05220 D7 -0.00576 -0.00102 -0.01127 0.00000 -0.00989 -0.01565 D8 3.13879 -0.00016 -0.00721 0.00000 -0.00829 3.13049 D9 3.13682 -0.00142 -0.00763 0.00000 -0.00419 3.13263 D10 -0.00182 -0.00057 -0.00357 0.00000 -0.00260 -0.00442 D11 0.87581 -0.00805 -0.15454 0.00000 -0.16089 0.71492 D12 3.00743 -0.00823 -0.13875 0.00000 -0.14356 2.86388 D13 -1.24232 -0.00764 -0.14501 0.00000 -0.14985 -1.39217 D14 -3.12517 0.00434 0.07361 0.00000 0.07700 -3.04817 D15 -0.99354 0.00417 0.08940 0.00000 0.09433 -0.89921 D16 1.03989 0.00475 0.08314 0.00000 0.08804 1.12793 D17 -1.22875 0.00335 0.02795 0.00000 0.02452 -1.20423 D18 0.90288 0.00318 0.04374 0.00000 0.04185 0.94473 D19 2.93631 0.00376 0.03748 0.00000 0.03556 2.97187 D20 -0.79590 -0.00252 -0.00914 0.00000 -0.01301 -0.80891 D21 1.15657 0.00178 0.04110 0.00000 0.03028 1.18685 D22 -2.96683 -0.00694 -0.10155 0.00000 -0.09340 -3.06023 D23 1.29376 -0.00045 -0.05100 0.00000 -0.04662 1.24714 D24 -3.03695 0.00385 -0.00077 0.00000 -0.00334 -3.04029 D25 -0.87717 -0.00488 -0.14341 0.00000 -0.12702 -1.00419 D26 -2.93127 -0.00040 -0.00102 0.00000 -0.00249 -2.93376 D27 -0.97879 0.00391 0.04921 0.00000 0.04079 -0.93800 D28 1.18099 -0.00482 -0.09343 0.00000 -0.08289 1.09810 D29 0.00025 0.00007 0.00047 0.00000 -0.00131 -0.00106 D30 2.12452 0.00122 0.02892 0.00000 0.02857 2.15309 D31 -2.09594 0.00006 0.01654 0.00000 0.01678 -2.07916 D32 -2.12115 -0.00086 -0.02235 0.00000 -0.02408 -2.14523 D33 0.00312 0.00029 0.00610 0.00000 0.00580 0.00893 D34 2.06584 -0.00087 -0.00628 0.00000 -0.00598 2.05986 D35 2.09757 -0.00011 -0.01339 0.00000 -0.01518 2.08239 D36 -2.06134 0.00104 0.01506 0.00000 0.01470 -2.04664 D37 0.00138 -0.00012 0.00268 0.00000 0.00291 0.00429 D38 -0.87814 0.00730 0.14999 0.00000 0.15644 -0.72170 D39 3.12490 -0.00503 -0.07414 0.00000 -0.07648 3.04841 D40 1.11232 -0.00077 0.02848 0.00000 0.03019 1.14251 D41 -3.01429 0.00713 0.12534 0.00000 0.13010 -2.88420 D42 0.98874 -0.00520 -0.09879 0.00000 -0.10283 0.88592 D43 -1.02383 -0.00094 0.00383 0.00000 0.00384 -1.01999 D44 1.23803 0.00703 0.13662 0.00000 0.14090 1.37893 D45 -1.04212 -0.00530 -0.08750 0.00000 -0.09203 -1.13415 D46 -3.05469 -0.00104 0.01512 0.00000 0.01464 -3.04005 D47 0.92672 -0.00869 -0.15904 0.00000 -0.16359 0.76312 D48 -2.21768 -0.00950 -0.16287 0.00000 -0.16493 -2.38262 D49 -3.08649 0.00403 0.07631 0.00000 0.07632 -3.01018 D50 0.05230 0.00322 0.07248 0.00000 0.07497 0.12727 D51 -1.08865 0.00069 -0.01517 0.00000 -0.01821 -1.10686 D52 2.05014 -0.00011 -0.01899 0.00000 -0.01955 2.03058 D53 -2.97105 -0.00491 -0.00668 0.00000 -0.00350 -2.97455 D54 -0.89696 -0.00329 -0.02885 0.00000 -0.02626 -0.92321 D55 1.23931 0.00128 0.07102 0.00000 0.06781 1.30712 D56 -0.91445 -0.00185 -0.01494 0.00000 -0.01359 -0.92804 D57 1.15964 -0.00023 -0.03711 0.00000 -0.03635 1.12329 D58 -2.98728 0.00435 0.06276 0.00000 0.05771 -2.92956 D59 1.20034 -0.00306 -0.00762 0.00000 -0.00720 1.19314 D60 -3.00875 -0.00144 -0.02979 0.00000 -0.02995 -3.03871 D61 -0.87249 0.00314 0.07007 0.00000 0.06411 -0.80837 D62 1.87194 0.00202 -0.01827 0.00000 -0.02390 1.84804 D63 -0.21261 0.00117 0.02327 0.00000 0.02548 -0.18714 D64 -2.39158 -0.00993 -0.16764 0.00000 -0.17032 -2.56190 D65 -0.19714 -0.00029 0.02678 0.00000 0.02859 -0.16856 D66 -2.19932 0.00622 0.09622 0.00000 0.09867 -2.10066 D67 1.98454 -0.00362 -0.04863 0.00000 -0.04604 1.93850 D68 1.98691 -0.00835 -0.09935 0.00000 -0.10196 1.88495 D69 -0.01528 -0.00184 -0.02991 0.00000 -0.03187 -0.04715 D70 -2.11460 -0.01168 -0.17475 0.00000 -0.17658 -2.29118 D71 -2.19304 0.00203 0.05317 0.00000 0.05651 -2.13653 D72 2.08796 0.00854 0.12261 0.00000 0.12659 2.21455 D73 -0.01136 -0.00129 -0.02224 0.00000 -0.01811 -0.02948 D74 2.40916 -0.00337 -0.04839 0.00000 -0.04851 2.36064 D75 -1.73115 0.00177 0.01298 0.00000 0.01259 -1.71856 D76 0.36303 -0.00184 -0.02312 0.00000 -0.02570 0.33734 D77 -0.37285 0.00070 0.00391 0.00000 0.00853 -0.36432 D78 -2.41698 0.00256 0.03308 0.00000 0.03480 -2.38218 D79 1.72293 -0.00270 -0.02907 0.00000 -0.02709 1.69584 D80 -1.65440 -0.00535 -0.03806 0.00000 -0.03284 -1.68725 D81 0.23722 0.00179 0.02490 0.00000 0.02323 0.26045 D82 2.40165 0.00970 0.18733 0.00000 0.19660 2.59825 Item Value Threshold Converged? Maximum Force 0.018790 0.000450 NO RMS Force 0.004864 0.000300 NO Maximum Displacement 0.473000 0.001800 NO RMS Displacement 0.108934 0.001200 NO Predicted change in Energy=-2.636875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726761 -0.601091 1.535122 2 6 0 -1.051232 -1.251607 0.342274 3 6 0 -2.177675 -0.665197 -0.379204 4 6 0 -2.150341 0.872760 -0.368910 5 6 0 -1.013110 1.435305 0.355796 6 6 0 -0.715339 0.773678 1.550179 7 1 0 -0.510583 -1.235741 2.373601 8 1 0 -0.932654 -2.328094 0.317256 9 1 0 -2.189987 -1.039814 -1.419212 10 1 0 -2.158287 1.264137 -1.402786 11 1 0 -0.885652 2.506704 0.326494 12 1 0 -0.492449 1.388050 2.403589 13 6 0 0.672116 0.756890 -0.910605 14 8 0 1.856670 1.019050 -0.256466 15 6 0 2.366761 -0.265339 0.233347 16 6 0 0.539812 -0.656839 -1.071561 17 1 0 3.450649 -0.317465 0.010651 18 1 0 2.104047 -0.395832 1.304359 19 8 0 1.670760 -1.272478 -0.572040 20 1 0 -3.064587 1.247431 0.129969 21 1 0 -3.104227 -1.024206 0.109288 22 1 0 0.549037 1.438984 -1.730086 23 1 0 0.285571 -1.067037 -2.021032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396903 0.000000 3 C 2.402895 1.460576 0.000000 4 C 2.797169 2.495347 1.538234 0.000000 5 C 2.370594 2.687216 2.511682 1.461147 0.000000 6 C 1.374899 2.381940 2.816257 2.398322 1.397487 7 H 1.073573 2.102104 3.268433 3.828309 3.385049 8 H 2.123236 1.083287 2.190972 3.492714 3.764456 9 H 3.325898 2.108187 1.105490 2.182349 3.265258 10 H 3.762931 3.255730 2.184131 1.105504 2.105550 11 H 3.338326 3.761990 3.496897 2.180091 1.079351 12 H 2.183076 3.395445 3.847044 3.271220 2.113475 13 C 3.127707 2.928087 3.228936 2.876303 2.214499 14 O 3.536773 3.737682 4.373522 4.011257 2.963743 15 C 3.373014 3.559110 4.602935 4.697041 3.785593 16 C 2.898640 2.210000 2.804312 3.173375 2.970855 17 H 4.455919 4.609721 5.652516 5.738623 4.807959 18 H 2.847605 3.407894 4.608697 4.744362 3.737580 19 O 3.261748 2.871523 3.900824 4.386812 3.923790 20 H 3.294984 3.216188 2.168874 1.106845 2.072402 21 H 2.804349 2.078649 1.107253 2.176477 3.237705 22 H 4.056002 3.754307 3.699652 3.075719 2.605997 23 H 3.726682 2.721457 2.987417 3.525051 3.687493 6 7 8 9 10 6 C 0.000000 7 H 2.181218 0.000000 8 H 3.344894 2.366418 0.000000 9 H 3.778971 4.152616 2.501174 0.000000 10 H 3.323049 4.819276 4.167115 2.304228 0.000000 11 H 2.128330 4.282198 4.835035 4.162520 2.480722 12 H 1.074915 2.624025 4.284425 4.836318 4.156786 13 C 2.825026 4.019373 3.687825 3.417376 2.917314 14 O 3.152682 4.195857 4.394640 4.686825 4.182583 15 C 3.508981 3.715034 3.892061 4.908637 5.048989 16 C 3.239646 3.647958 2.624893 2.778368 3.328603 17 H 4.573423 4.702991 4.832182 5.863708 5.996619 18 H 3.062208 2.947035 3.732233 5.125551 5.315226 19 O 3.792630 3.665571 2.946682 3.959444 4.667564 20 H 2.785750 4.209865 4.167085 2.897651 1.780730 21 H 3.318936 3.449471 2.541477 1.781121 2.901325 22 H 3.577907 5.011706 4.536286 3.707201 2.732636 23 H 4.140483 4.469354 2.922657 2.547806 3.433518 11 12 13 14 15 11 H 0.000000 12 H 2.391719 0.000000 13 C 2.649321 3.569097 0.000000 14 O 3.173845 3.567971 1.378330 0.000000 15 C 4.274470 3.952054 2.285914 1.466207 0.000000 16 C 3.740923 4.162187 1.429000 2.281907 2.278991 17 H 5.184515 4.917617 3.118204 2.097234 1.107756 18 H 4.280098 3.336515 2.878413 2.121146 1.110457 19 O 4.650250 4.540072 2.286974 2.320614 1.465399 20 H 2.524311 3.435843 3.909779 4.941686 5.639034 21 H 4.175713 4.231333 4.298052 5.377655 5.524761 22 H 2.725414 4.263163 1.073289 2.014399 3.172366 23 H 4.433314 5.119574 2.170064 3.151794 3.171167 16 17 18 19 20 16 C 0.000000 17 H 3.123993 0.000000 18 H 2.856563 1.869000 0.000000 19 O 1.381151 2.102281 2.115921 0.000000 20 H 4.249895 6.701600 5.549259 5.409831 0.000000 21 H 3.848166 6.593604 5.380443 4.829736 2.272077 22 H 2.196864 3.812431 3.872010 3.154578 4.068756 23 H 1.065080 3.835012 3.849103 2.015076 4.605120 21 22 23 21 H 0.000000 22 H 4.774614 0.000000 23 H 4.003852 2.536574 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817372 0.439544 1.506052 2 6 0 0.912689 1.301124 0.410638 3 6 0 1.978706 0.967204 -0.530314 4 6 0 2.096142 -0.546413 -0.777978 5 6 0 1.126745 -1.341467 -0.027572 6 6 0 0.935986 -0.912895 1.288826 7 1 0 0.660598 0.906552 2.459931 8 1 0 0.692240 2.347617 0.583161 9 1 0 1.812882 1.498557 -1.485444 10 1 0 1.998069 -0.768032 -1.856591 11 1 0 1.096627 -2.402604 -0.222713 12 1 0 0.890762 -1.674397 2.046131 13 6 0 -0.772440 -0.670712 -0.948002 14 8 0 -1.826141 -1.165447 -0.209933 15 6 0 -2.381136 -0.040123 0.548613 16 6 0 -0.795552 0.756550 -0.881435 17 1 0 -3.485466 -0.078081 0.470263 18 1 0 -1.986797 -0.049324 1.586653 19 8 0 -1.899276 1.153293 -0.152075 20 1 0 3.101183 -0.887421 -0.463794 21 1 0 2.926245 1.349036 -0.103251 22 1 0 -0.700446 -1.197874 -1.880132 23 1 0 -0.713653 1.336322 -1.771127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538875 1.0238585 0.9515332 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 379.3473694336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998778 0.046494 0.015448 0.006491 Ang= 5.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.267121882590E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006660793 -0.008874510 0.012635971 2 6 0.029102533 -0.014071930 -0.004808076 3 6 -0.017582506 0.005142146 -0.027527571 4 6 -0.018119440 -0.003770459 -0.029430449 5 6 0.032186654 0.009574852 0.002141305 6 6 0.006272260 0.007755266 0.011004055 7 1 0.009382202 0.002220837 0.009388716 8 1 0.003867842 -0.003782487 -0.006947621 9 1 -0.004563650 0.000141291 -0.003294499 10 1 -0.004194103 -0.000573870 -0.003506569 11 1 0.004998782 0.005127653 -0.006155057 12 1 0.009261494 -0.002659638 0.008146449 13 6 -0.025145672 -0.000314782 -0.003702888 14 8 0.014451418 -0.001517620 0.020043316 15 6 0.003363788 -0.001385288 0.000661452 16 6 -0.021761863 0.010930665 0.008428720 17 1 -0.007435203 0.000400308 -0.001130337 18 1 -0.000931326 0.001675081 -0.007438951 19 8 0.016238500 -0.004053657 0.019574321 20 1 -0.005905415 0.001158759 -0.001494364 21 1 -0.005274244 -0.000312321 -0.001565228 22 1 -0.010581922 0.009927964 0.004551465 23 1 -0.014290921 -0.012738260 0.000425842 ------------------------------------------------------------------- Cartesian Forces: Max 0.032186654 RMS 0.011393616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044403182 RMS 0.008142980 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00563 0.01202 0.01594 0.01734 Eigenvalues --- 0.01756 0.01928 0.02384 0.03095 0.03168 Eigenvalues --- 0.03337 0.03489 0.04009 0.04111 0.04845 Eigenvalues --- 0.04906 0.05654 0.06155 0.06186 0.06799 Eigenvalues --- 0.07791 0.07885 0.08125 0.08273 0.08446 Eigenvalues --- 0.09341 0.09985 0.10295 0.10485 0.11317 Eigenvalues --- 0.11439 0.12121 0.12421 0.16000 0.16045 Eigenvalues --- 0.16242 0.19197 0.19501 0.23174 0.25444 Eigenvalues --- 0.25495 0.28240 0.28702 0.33312 0.33780 Eigenvalues --- 0.33859 0.33966 0.34007 0.34025 0.34174 Eigenvalues --- 0.34320 0.34339 0.34361 0.34974 0.35203 Eigenvalues --- 0.36671 0.38313 0.39325 0.42651 0.44060 Eigenvalues --- 0.517861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.35568296D-02 EMin= 3.54336749D-03 Quartic linear search produced a step of 0.03539. Iteration 1 RMS(Cart)= 0.06998605 RMS(Int)= 0.00271667 Iteration 2 RMS(Cart)= 0.00273852 RMS(Int)= 0.00152067 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00152067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152067 Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001146 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 0.02492 -0.00501 0.03670 0.03199 2.67176 R2 2.59818 0.01180 0.00166 0.02595 0.02807 2.62626 R3 2.02876 0.00791 -0.00058 0.01481 0.01423 2.04299 R4 2.76009 0.04299 -0.00426 0.09889 0.09495 2.85504 R5 2.04712 0.00434 -0.00047 0.00735 0.00688 2.05400 R6 4.17630 -0.03139 0.00000 0.00000 0.00000 4.17630 R7 2.90684 0.01015 -0.00076 0.02261 0.02194 2.92878 R8 2.08907 0.00310 0.00036 0.00913 0.00949 2.09856 R9 2.09241 0.00382 0.00058 0.01200 0.01258 2.10499 R10 2.76117 0.04440 -0.00426 0.10074 0.09624 2.85740 R11 2.08910 0.00311 0.00036 0.00915 0.00950 2.09860 R12 2.09163 0.00460 0.00056 0.01369 0.01425 2.10589 R13 2.64087 0.02288 -0.00502 0.03423 0.02936 2.67023 R14 2.03968 0.00585 -0.00065 0.00991 0.00926 2.04894 R15 4.18480 -0.03024 0.00000 0.00000 0.00000 4.18480 R16 2.03129 0.00687 -0.00052 0.01280 0.01228 2.04357 R17 2.60467 0.01869 -0.00205 0.02507 0.02337 2.62804 R18 2.70042 0.00515 -0.00557 -0.01470 -0.01997 2.68045 R19 2.02822 0.00405 -0.00105 0.00372 0.00266 2.03089 R20 2.77073 -0.00421 0.00231 0.00194 0.00359 2.77432 R21 2.09336 -0.00707 0.00049 -0.01417 -0.01368 2.07968 R22 2.09846 -0.00715 0.00047 -0.01466 -0.01419 2.08427 R23 2.76920 -0.00510 0.00227 0.00028 0.00189 2.77109 R24 2.61000 0.01905 -0.00194 0.02715 0.02540 2.63540 R25 2.01271 0.00794 -0.00142 0.01086 0.00944 2.02215 A1 2.06794 -0.00208 0.00164 0.00488 0.00533 2.07328 A2 2.02462 0.00980 -0.00225 0.02989 0.02771 2.05233 A3 2.19060 -0.00770 0.00060 -0.03450 -0.03376 2.15684 A4 1.99762 0.01000 0.00216 0.06895 0.06514 2.06276 A5 2.04548 -0.00217 0.00168 0.01439 0.01100 2.05648 A6 1.82734 -0.00523 -0.00464 -0.06424 -0.06614 1.76120 A7 2.06234 -0.00198 0.00274 0.00832 0.00636 2.06870 A8 1.70234 -0.00610 -0.00372 -0.05465 -0.05593 1.64641 A9 1.74554 0.00165 -0.00060 -0.03080 -0.03155 1.71399 A10 1.96536 -0.00366 0.00132 -0.00161 -0.00091 1.96445 A11 1.91478 0.00369 0.00006 0.02277 0.02292 1.93771 A12 1.87262 0.00290 -0.00078 0.01295 0.01245 1.88507 A13 1.92336 -0.00057 -0.00025 -0.00642 -0.00668 1.91668 A14 1.91356 -0.00001 -0.00056 -0.01203 -0.01236 1.90120 A15 1.87114 -0.00222 0.00015 -0.01608 -0.01629 1.85485 A16 1.98459 -0.00358 0.00174 -0.00238 -0.00188 1.98270 A17 1.92578 -0.00078 -0.00020 -0.00671 -0.00680 1.91899 A18 1.90369 -0.00002 -0.00077 -0.01208 -0.01238 1.89132 A19 1.91043 0.00376 -0.00002 0.02364 0.02408 1.93451 A20 1.86398 0.00289 -0.00098 0.01218 0.01146 1.87544 A21 1.87103 -0.00214 0.00014 -0.01527 -0.01559 1.85544 A22 1.99047 0.00990 0.00205 0.06940 0.06594 2.05641 A23 2.04948 -0.00222 0.00240 0.00814 0.00517 2.05465 A24 1.76268 -0.00567 -0.00388 -0.05608 -0.05769 1.70499 A25 2.05781 -0.00170 0.00201 0.01642 0.01358 2.07140 A26 1.75338 -0.00477 -0.00280 -0.05149 -0.05183 1.70155 A27 1.77083 0.00089 -0.00207 -0.04186 -0.04400 1.72684 A28 2.05135 -0.00139 0.00122 0.00874 0.00865 2.06000 A29 2.19188 -0.00739 0.00065 -0.03448 -0.03361 2.15827 A30 2.03995 0.00877 -0.00187 0.02556 0.02384 2.06379 A31 1.90111 -0.00254 -0.00458 -0.05445 -0.05912 1.84199 A32 1.87238 0.00382 -0.00006 0.00284 0.00181 1.87419 A33 1.72610 -0.00849 -0.00260 -0.07125 -0.07194 1.65416 A34 1.89778 -0.00319 0.00153 0.00333 0.00389 1.90168 A35 1.91775 0.00348 0.00077 0.03144 0.02587 1.94362 A36 2.13189 0.00574 0.00411 0.06512 0.06759 2.19947 A37 1.86598 0.00083 -0.00073 -0.00029 -0.00026 1.86572 A38 1.89069 -0.00120 -0.00017 -0.00082 -0.00070 1.88999 A39 1.92073 -0.00294 -0.00023 -0.01679 -0.01718 1.90355 A40 1.82679 0.00542 -0.00140 0.00654 0.00467 1.83146 A41 2.00407 0.00276 0.00194 0.02492 0.02688 2.03095 A42 1.89853 -0.00166 0.00000 -0.00274 -0.00253 1.89599 A43 1.91447 -0.00209 -0.00036 -0.01249 -0.01294 1.90153 A44 1.83470 0.00584 0.00260 0.02550 0.02768 1.86238 A45 1.81128 -0.00409 -0.00382 -0.04604 -0.04987 1.76141 A46 1.87005 -0.00971 -0.00524 -0.10060 -0.10523 1.76482 A47 1.90121 -0.00311 0.00168 0.00078 0.00245 1.90365 A48 2.09847 0.00530 0.00341 0.06411 0.06696 2.16543 A49 1.92432 0.00418 0.00087 0.03520 0.02887 1.95318 A50 1.85599 0.00086 -0.00100 0.00030 -0.00033 1.85565 D1 -0.74696 0.00417 0.00619 0.09058 0.09824 -0.64871 D2 3.00984 -0.00416 -0.00270 -0.05268 -0.05590 2.95394 D3 1.09544 -0.00182 0.00017 0.01921 0.01839 1.11383 D4 2.38859 0.00746 0.00600 0.13604 0.14403 2.53262 D5 -0.13780 -0.00087 -0.00288 -0.00722 -0.01011 -0.14791 D6 -2.05220 0.00147 -0.00002 0.06466 0.06418 -1.98802 D7 -0.01565 0.00016 -0.00035 0.00180 0.00148 -0.01417 D8 3.13049 0.00356 -0.00029 0.05036 0.04888 -3.10382 D9 3.13263 -0.00354 -0.00015 -0.04866 -0.04748 3.08514 D10 -0.00442 -0.00014 -0.00009 -0.00009 -0.00009 -0.00450 D11 0.71492 -0.00460 -0.00569 -0.08721 -0.09384 0.62108 D12 2.86388 -0.00519 -0.00508 -0.07996 -0.08616 2.77772 D13 -1.39217 -0.00430 -0.00530 -0.07994 -0.08622 -1.47839 D14 -3.04817 0.00380 0.00272 0.06008 0.06333 -2.98484 D15 -0.89921 0.00321 0.00334 0.06732 0.07101 -0.82820 D16 1.12793 0.00410 0.00312 0.06734 0.07094 1.19888 D17 -1.20423 0.00155 0.00087 -0.00598 -0.00430 -1.20853 D18 0.94473 0.00095 0.00148 0.00126 0.00338 0.94811 D19 2.97187 0.00185 0.00126 0.00128 0.00332 2.97518 D20 -0.80891 -0.00299 -0.00046 -0.03026 -0.03090 -0.83980 D21 1.18685 -0.00582 0.00107 -0.03818 -0.03849 1.14836 D22 -3.06023 -0.00717 -0.00331 -0.06312 -0.06462 -3.12485 D23 1.24714 0.00401 -0.00165 0.00522 0.00403 1.25117 D24 -3.04029 0.00118 -0.00012 -0.00270 -0.00357 -3.04386 D25 -1.00419 -0.00017 -0.00449 -0.02763 -0.02969 -1.03388 D26 -2.93376 0.00064 -0.00009 -0.00944 -0.00982 -2.94358 D27 -0.93800 -0.00219 0.00144 -0.01735 -0.01742 -0.95543 D28 1.09810 -0.00354 -0.00293 -0.04229 -0.04355 1.05455 D29 -0.00106 0.00004 -0.00005 -0.00145 -0.00169 -0.00275 D30 2.15309 0.00176 0.00101 0.02274 0.02339 2.17649 D31 -2.07916 -0.00131 0.00059 -0.00696 -0.00640 -2.08556 D32 -2.14523 -0.00173 -0.00085 -0.02507 -0.02581 -2.17104 D33 0.00893 -0.00001 0.00021 -0.00087 -0.00073 0.00820 D34 2.05986 -0.00308 -0.00021 -0.03057 -0.03052 2.02934 D35 2.08239 0.00133 -0.00054 0.00566 0.00501 2.08740 D36 -2.04664 0.00305 0.00052 0.02986 0.03009 -2.01655 D37 0.00429 -0.00002 0.00010 0.00016 0.00030 0.00459 D38 -0.72170 0.00454 0.00554 0.09109 0.09765 -0.62405 D39 3.04841 -0.00386 -0.00271 -0.05521 -0.05833 2.99009 D40 1.14251 -0.00056 0.00107 0.02611 0.02606 1.16857 D41 -2.88420 0.00525 0.00460 0.08346 0.08927 -2.79493 D42 0.88592 -0.00314 -0.00364 -0.06284 -0.06671 0.81921 D43 -1.01999 0.00015 0.00014 0.01847 0.01768 -1.00230 D44 1.37893 0.00432 0.00499 0.08290 0.08886 1.46779 D45 -1.13415 -0.00407 -0.00326 -0.06340 -0.06711 -1.20126 D46 -3.04005 -0.00078 0.00052 0.01791 0.01728 -3.02277 D47 0.76312 -0.00449 -0.00579 -0.09293 -0.10001 0.66311 D48 -2.38262 -0.00762 -0.00584 -0.13736 -0.14494 -2.52756 D49 -3.01018 0.00378 0.00270 0.05109 0.05453 -2.95564 D50 0.12727 0.00064 0.00265 0.00665 0.00960 0.13687 D51 -1.10686 0.00122 -0.00064 -0.02477 -0.02467 -1.13153 D52 2.03058 -0.00191 -0.00069 -0.06920 -0.06961 1.96098 D53 -2.97455 -0.00280 -0.00012 -0.01666 -0.01599 -2.99054 D54 -0.92321 -0.00582 -0.00093 -0.04001 -0.04050 -0.96371 D55 1.30712 -0.00200 0.00240 -0.00150 0.00036 1.30748 D56 -0.92804 0.00450 -0.00048 0.02378 0.02360 -0.90444 D57 1.12329 0.00147 -0.00129 0.00044 -0.00091 1.12238 D58 -2.92956 0.00530 0.00204 0.03894 0.03995 -2.88961 D59 1.19314 0.00130 -0.00025 0.00910 0.00924 1.20238 D60 -3.03871 -0.00173 -0.00106 -0.01425 -0.01528 -3.05398 D61 -0.80837 0.00209 0.00227 0.02426 0.02559 -0.78279 D62 1.84804 0.00341 -0.00085 -0.00217 -0.00346 1.84458 D63 -0.18714 0.00202 0.00090 0.02262 0.02374 -0.16340 D64 -2.56190 -0.00606 -0.00603 -0.09667 -0.10297 -2.66487 D65 -0.16856 -0.00077 0.00101 0.01324 0.01470 -0.15386 D66 -2.10066 0.00245 0.00349 0.05331 0.05759 -2.04307 D67 1.93850 -0.00531 -0.00163 -0.05710 -0.05928 1.87922 D68 1.88495 -0.00337 -0.00361 -0.04776 -0.05175 1.83320 D69 -0.04715 -0.00015 -0.00113 -0.00769 -0.00886 -0.05601 D70 -2.29118 -0.00791 -0.00625 -0.11810 -0.12573 -2.41691 D71 -2.13653 0.00393 0.00200 0.06622 0.06975 -2.06678 D72 2.21455 0.00715 0.00448 0.10629 0.11264 2.32719 D73 -0.02948 -0.00061 -0.00064 -0.00412 -0.00423 -0.03370 D74 2.36064 -0.00087 -0.00172 -0.02759 -0.02939 2.33126 D75 -1.71856 -0.00021 0.00045 -0.00809 -0.00767 -1.72623 D76 0.33734 -0.00111 -0.00091 -0.02732 -0.02848 0.30886 D77 -0.36432 0.00095 0.00030 0.02263 0.02336 -0.34096 D78 -2.38218 0.00035 0.00123 0.02153 0.02297 -2.35921 D79 1.69584 -0.00055 -0.00096 0.00049 -0.00033 1.69551 D80 -1.68725 -0.00480 -0.00116 -0.01776 -0.01851 -1.70576 D81 0.26045 -0.00135 0.00082 -0.01008 -0.00942 0.25104 D82 2.59825 0.00667 0.00696 0.10656 0.11494 2.71319 Item Value Threshold Converged? Maximum Force 0.044670 0.000450 NO RMS Force 0.007394 0.000300 NO Maximum Displacement 0.403295 0.001800 NO RMS Displacement 0.069673 0.001200 NO Predicted change in Energy=-2.226780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638850 -0.622184 1.539355 2 6 0 -1.062608 -1.282237 0.363054 3 6 0 -2.193031 -0.670305 -0.430843 4 6 0 -2.158488 0.879092 -0.417061 5 6 0 -1.011762 1.451935 0.384958 6 6 0 -0.620098 0.767328 1.557367 7 1 0 -0.309956 -1.235380 2.366764 8 1 0 -0.904716 -2.355709 0.298680 9 1 0 -2.188353 -1.037690 -1.478811 10 1 0 -2.145540 1.267076 -1.457534 11 1 0 -0.837249 2.520273 0.323308 12 1 0 -0.279034 1.351275 2.401249 13 6 0 0.637827 0.757931 -0.919350 14 8 0 1.807382 1.032333 -0.218714 15 6 0 2.312598 -0.249926 0.287154 16 6 0 0.504047 -0.647116 -1.060433 17 1 0 3.391131 -0.304044 0.075080 18 1 0 2.014749 -0.363206 1.343066 19 8 0 1.626029 -1.268905 -0.513243 20 1 0 -3.104590 1.247296 0.042479 21 1 0 -3.153503 -1.014351 0.016284 22 1 0 0.459816 1.489872 -1.685869 23 1 0 0.176738 -1.131110 -1.956917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413833 0.000000 3 C 2.509875 1.510824 0.000000 4 C 2.896669 2.545756 1.549843 0.000000 5 C 2.402846 2.734733 2.562192 1.512073 0.000000 6 C 1.389756 2.413072 2.914427 2.505495 1.413022 7 H 1.081104 2.140919 3.419339 3.954458 3.412001 8 H 2.148271 1.086929 2.243333 3.542338 3.810125 9 H 3.418030 2.172458 1.110509 2.191405 3.325092 10 H 3.849775 3.314556 2.193125 1.110533 2.171268 11 H 3.375377 3.809390 3.547771 2.233226 1.084252 12 H 2.183316 3.421055 3.971261 3.420260 2.147662 13 C 3.095134 2.949293 3.208154 2.843651 2.214499 14 O 3.436901 3.732631 4.352847 3.973782 2.913427 15 C 3.227635 3.530360 4.581803 4.664891 3.735942 16 C 2.840023 2.210000 2.769684 3.135654 2.965273 17 H 4.299543 4.568981 5.618983 5.695637 4.750258 18 H 2.673423 3.357852 4.576732 4.696515 3.656839 19 O 3.124273 2.827869 3.866566 4.352667 3.894570 20 H 3.437363 3.266649 2.175354 1.114388 2.130516 21 H 2.965977 2.136318 1.113911 2.182422 3.287179 22 H 4.008731 3.768349 3.644044 2.972952 2.540729 23 H 3.626032 2.634594 2.856055 3.444611 3.683616 6 7 8 9 10 6 C 0.000000 7 H 2.182235 0.000000 8 H 3.379151 2.426076 0.000000 9 H 3.864698 4.284379 2.558197 0.000000 10 H 3.415605 4.925131 4.212897 2.305262 0.000000 11 H 2.154733 4.307979 4.876511 4.210964 2.540380 12 H 1.081413 2.587070 4.307436 4.940397 4.287324 13 C 2.777876 3.958551 3.682090 3.394783 2.880279 14 O 3.019495 4.038606 4.370584 4.673194 4.149141 15 C 3.353946 3.489081 3.845200 4.898751 5.021974 16 C 3.180759 3.571321 2.598286 2.752564 3.292739 17 H 4.408512 4.451657 4.765882 5.838104 5.955842 18 H 2.875144 2.685684 3.685660 5.107248 5.273442 19 O 3.671343 3.470389 2.871416 3.941484 4.641942 20 H 2.949230 4.401813 4.229270 2.893954 1.780507 21 H 3.459402 3.695859 2.633635 1.779710 2.897074 22 H 3.493833 4.944025 4.537497 3.666640 2.624816 23 H 4.072985 4.352236 2.785122 2.414740 3.375449 11 12 13 14 15 11 H 0.000000 12 H 2.448673 0.000000 13 C 2.612642 3.495578 0.000000 14 O 3.082503 3.364381 1.390699 0.000000 15 C 4.194859 3.708072 2.297016 1.468106 0.000000 16 C 3.707582 4.073085 1.418435 2.286421 2.290110 17 H 5.090931 4.649866 3.114059 2.092960 1.100518 18 H 4.181895 3.052972 2.876002 2.104682 1.102949 19 O 4.596241 4.357622 2.291185 2.327087 1.466400 20 H 2.615372 3.682170 3.894904 4.923606 5.625607 21 H 4.237082 4.421178 4.288424 5.371640 5.525936 22 H 2.604015 4.155676 1.074699 2.043972 3.217533 23 H 4.422690 5.036226 2.204001 3.218825 3.220906 16 17 18 19 20 16 C 0.000000 17 H 3.121273 0.000000 18 H 2.853004 1.872356 0.000000 19 O 1.394591 2.095869 2.101731 0.000000 20 H 4.222258 6.678481 5.522035 5.386914 0.000000 21 H 3.830385 6.583330 5.375423 4.815509 2.262327 22 H 2.227071 3.861565 3.876359 3.216513 3.968755 23 H 1.070077 3.891705 3.854588 2.050275 4.519016 21 22 23 21 H 0.000000 22 H 4.714290 0.000000 23 H 3.872682 2.650122 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654342 0.435993 1.550579 2 6 0 0.912859 1.316352 0.474912 3 6 0 2.017760 0.957696 -0.491084 4 6 0 2.120353 -0.569133 -0.736608 5 6 0 1.103718 -1.376585 0.038531 6 6 0 0.758979 -0.932956 1.335057 7 1 0 0.347588 0.871447 2.491359 8 1 0 0.656516 2.364657 0.604368 9 1 0 1.888162 1.486775 -1.458819 10 1 0 2.049343 -0.783680 -1.823903 11 1 0 1.018635 -2.433117 -0.189728 12 1 0 0.546416 -1.676679 2.090800 13 6 0 -0.709282 -0.651684 -1.006243 14 8 0 -1.783672 -1.152110 -0.278710 15 6 0 -2.352422 -0.025799 0.471810 16 6 0 -0.712044 0.763966 -0.917447 17 1 0 -3.446078 -0.047431 0.351030 18 1 0 -1.973312 -0.054654 1.507155 19 8 0 -1.831279 1.172907 -0.192903 20 1 0 3.132017 -0.909108 -0.415965 21 1 0 2.980229 1.320424 -0.063439 22 1 0 -0.536449 -1.228768 -1.896232 23 1 0 -0.509036 1.416647 -1.740769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9043336 1.0479363 0.9751948 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 379.4142171257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.001768 0.022855 0.006240 Ang= -2.72 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) = 0.628362765542E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009182382 -0.013972395 -0.013267385 2 6 0.008838776 0.013116186 0.002738718 3 6 0.005281740 0.000978343 -0.001988258 4 6 0.004623741 0.000122102 -0.003290986 5 6 0.008969422 -0.014951163 0.006173926 6 6 -0.008489448 0.013071142 -0.014318789 7 1 0.006103478 0.002654199 0.002307859 8 1 -0.001084031 0.001060903 -0.004616711 9 1 -0.000632681 0.000063542 0.002852498 10 1 -0.000108821 -0.000634189 0.002804848 11 1 -0.000348805 -0.000205032 -0.003546498 12 1 0.006252497 -0.002762844 0.001680384 13 6 -0.012436230 -0.006231854 -0.004094207 14 8 0.008469003 -0.002974797 0.012232116 15 6 -0.002425125 -0.000021463 -0.004681760 16 6 -0.008263000 0.011942909 0.002865048 17 1 -0.004100631 0.000108903 -0.000919933 18 1 0.000696213 0.000839006 -0.003153903 19 8 0.009115239 0.000355390 0.012927938 20 1 0.001812686 0.000510935 -0.001425256 21 1 0.002034728 -0.000015141 -0.001220862 22 1 -0.006844162 0.005015342 0.005701166 23 1 -0.008282206 -0.008070025 0.004240048 ------------------------------------------------------------------- Cartesian Forces: Max 0.014951163 RMS 0.006543728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018378321 RMS 0.003540093 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.04D-02 DEPred=-2.23D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 8.4853D-01 1.7457D+00 Trust test= 9.17D-01 RLast= 5.82D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00558 0.01142 0.01569 0.01698 Eigenvalues --- 0.01718 0.01861 0.02319 0.02807 0.03039 Eigenvalues --- 0.03346 0.03457 0.03495 0.03812 0.04777 Eigenvalues --- 0.04853 0.05382 0.06614 0.06694 0.07245 Eigenvalues --- 0.07801 0.07910 0.08294 0.08433 0.08558 Eigenvalues --- 0.09873 0.10198 0.10443 0.10794 0.11332 Eigenvalues --- 0.11512 0.12357 0.12716 0.15588 0.15721 Eigenvalues --- 0.16001 0.19290 0.19777 0.23120 0.25488 Eigenvalues --- 0.25524 0.27767 0.28843 0.33280 0.33664 Eigenvalues --- 0.33891 0.33966 0.33991 0.34016 0.34185 Eigenvalues --- 0.34334 0.34339 0.34360 0.35084 0.35203 Eigenvalues --- 0.36640 0.38381 0.41591 0.42708 0.48801 Eigenvalues --- 0.544791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60585375D-02 EMin= 3.47185088D-03 Quartic linear search produced a step of 0.39538. Iteration 1 RMS(Cart)= 0.07141597 RMS(Int)= 0.00477391 Iteration 2 RMS(Cart)= 0.00411176 RMS(Int)= 0.00248696 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00248692 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00248692 Iteration 1 RMS(Cart)= 0.00009421 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00001897 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67176 -0.01420 0.01265 -0.08224 -0.06871 2.60305 R2 2.62626 0.00262 0.01110 0.01917 0.03156 2.65782 R3 2.04299 0.00212 0.00563 0.00374 0.00937 2.05236 R4 2.85504 -0.00509 0.03754 -0.04363 -0.00568 2.84936 R5 2.05400 -0.00093 0.00272 -0.00574 -0.00302 2.05098 R6 4.17630 -0.01838 0.00000 0.00000 0.00000 4.17630 R7 2.92878 -0.00231 0.00867 -0.01838 -0.00940 2.91938 R8 2.09856 -0.00272 0.00375 -0.00726 -0.00351 2.09505 R9 2.10499 -0.00224 0.00497 -0.00428 0.00069 2.10568 R10 2.85740 -0.00490 0.03805 -0.04529 -0.00741 2.85000 R11 2.09860 -0.00285 0.00376 -0.00773 -0.00397 2.09463 R12 2.10589 -0.00196 0.00564 -0.00341 0.00222 2.10811 R13 2.67023 -0.01472 0.01161 -0.08145 -0.06948 2.60075 R14 2.04894 -0.00006 0.00366 -0.00375 -0.00009 2.04885 R15 4.18480 -0.01751 0.00000 0.00000 0.00000 4.18480 R16 2.04357 0.00179 0.00486 0.00296 0.00781 2.05139 R17 2.62804 0.00964 0.00924 0.01633 0.02641 2.65445 R18 2.68045 -0.00491 -0.00789 -0.04709 -0.05442 2.62603 R19 2.03089 0.00048 0.00105 -0.00434 -0.00329 2.02760 R20 2.77432 -0.00620 0.00142 -0.00346 -0.00369 2.77062 R21 2.07968 -0.00385 -0.00541 -0.01020 -0.01561 2.06407 R22 2.08427 -0.00329 -0.00561 -0.00838 -0.01399 2.07028 R23 2.77109 -0.00684 0.00075 -0.00537 -0.00637 2.76472 R24 2.63540 0.00921 0.01004 0.01580 0.02643 2.66182 R25 2.02215 0.00263 0.00373 0.00100 0.00473 2.02688 A1 2.07328 -0.00029 0.00211 0.00323 0.00394 2.07721 A2 2.05233 0.00477 0.01096 0.02247 0.03088 2.08322 A3 2.15684 -0.00457 -0.01335 -0.02907 -0.04431 2.11253 A4 2.06276 0.00205 0.02575 0.02612 0.04543 2.10819 A5 2.05648 0.00052 0.00435 0.02249 0.02192 2.07840 A6 1.76120 -0.00062 -0.02615 -0.03322 -0.05587 1.70533 A7 2.06870 -0.00137 0.00252 -0.01310 -0.01557 2.05313 A8 1.64641 -0.00174 -0.02211 -0.02782 -0.04782 1.59859 A9 1.71399 -0.00033 -0.01248 -0.01742 -0.03080 1.68318 A10 1.96445 -0.00076 -0.00036 0.00553 0.00429 1.96874 A11 1.93771 0.00004 0.00906 -0.00030 0.00887 1.94658 A12 1.88507 -0.00004 0.00492 -0.00731 -0.00205 1.88302 A13 1.91668 0.00080 -0.00264 0.00659 0.00427 1.92095 A14 1.90120 0.00050 -0.00489 0.00085 -0.00399 1.89721 A15 1.85485 -0.00053 -0.00644 -0.00630 -0.01296 1.84189 A16 1.98270 -0.00114 -0.00075 0.00181 -0.00043 1.98227 A17 1.91899 0.00081 -0.00269 0.00516 0.00295 1.92194 A18 1.89132 0.00073 -0.00489 0.00400 -0.00059 1.89073 A19 1.93451 0.00019 0.00952 -0.00030 0.00975 1.94426 A20 1.87544 -0.00003 0.00453 -0.00694 -0.00207 1.87337 A21 1.85544 -0.00052 -0.00616 -0.00437 -0.01084 1.84461 A22 2.05641 0.00216 0.02607 0.02992 0.04972 2.10613 A23 2.05465 -0.00150 0.00204 -0.01371 -0.01786 2.03679 A24 1.70499 -0.00165 -0.02281 -0.03560 -0.05650 1.64849 A25 2.07140 0.00060 0.00537 0.02211 0.02288 2.09428 A26 1.70155 -0.00050 -0.02049 -0.02007 -0.03732 1.66423 A27 1.72684 -0.00052 -0.01740 -0.02552 -0.04389 1.68295 A28 2.06000 0.00025 0.00342 0.00737 0.00914 2.06914 A29 2.15827 -0.00444 -0.01329 -0.02941 -0.04413 2.11414 A30 2.06379 0.00410 0.00943 0.01821 0.02566 2.08946 A31 1.84199 0.00024 -0.02337 -0.03849 -0.06157 1.78043 A32 1.87419 0.00005 0.00071 -0.00726 -0.00792 1.86627 A33 1.65416 -0.00478 -0.02844 -0.08304 -0.10638 1.54778 A34 1.90168 -0.00114 0.00154 0.00897 0.00843 1.91011 A35 1.94362 0.00063 0.01023 0.01777 0.01497 1.95859 A36 2.19947 0.00391 0.02672 0.06471 0.08575 2.28522 A37 1.86572 -0.00032 -0.00010 -0.00375 -0.00238 1.86334 A38 1.88999 -0.00041 -0.00028 0.00020 0.00031 1.89030 A39 1.90355 -0.00175 -0.00679 -0.01407 -0.02038 1.88318 A40 1.83146 0.00334 0.00185 0.00814 0.00803 1.83949 A41 2.03095 0.00100 0.01063 0.01623 0.02687 2.05783 A42 1.89599 -0.00096 -0.00100 -0.00461 -0.00527 1.89072 A43 1.90153 -0.00092 -0.00512 -0.00641 -0.01103 1.89050 A44 1.86238 0.00110 0.01095 0.01374 0.02405 1.88643 A45 1.76141 -0.00014 -0.01972 -0.03106 -0.05037 1.71104 A46 1.76482 -0.00632 -0.04161 -0.11811 -0.15583 1.60898 A47 1.90365 -0.00124 0.00097 0.00872 0.00873 1.91239 A48 2.16543 0.00446 0.02647 0.07167 0.09352 2.25895 A49 1.95318 0.00078 0.01141 0.01924 0.01514 1.96833 A50 1.85565 0.00016 -0.00013 -0.00070 0.00000 1.85565 D1 -0.64871 0.00131 0.03884 0.05297 0.09282 -0.55589 D2 2.95394 -0.00105 -0.02210 -0.02400 -0.04845 2.90549 D3 1.11383 -0.00047 0.00727 0.00878 0.01462 1.12845 D4 2.53262 0.00362 0.05695 0.14460 0.20465 2.73727 D5 -0.14791 0.00126 -0.00400 0.06764 0.06338 -0.08453 D6 -1.98802 0.00184 0.02538 0.10042 0.12645 -1.86157 D7 -0.01417 0.00022 0.00058 0.00909 0.00949 -0.00468 D8 -3.10382 0.00223 0.01932 0.09686 0.11286 -2.99095 D9 3.08514 -0.00200 -0.01877 -0.08709 -0.10243 2.98271 D10 -0.00450 0.00001 -0.00003 0.00068 0.00094 -0.00356 D11 0.62108 -0.00157 -0.03710 -0.05219 -0.08990 0.53118 D12 2.77772 -0.00105 -0.03406 -0.03972 -0.07423 2.70349 D13 -1.47839 -0.00168 -0.03409 -0.05177 -0.08619 -1.56458 D14 -2.98484 0.00132 0.02504 0.03492 0.05913 -2.92571 D15 -0.82820 0.00184 0.02808 0.04739 0.07479 -0.75341 D16 1.19888 0.00120 0.02805 0.03534 0.06283 1.26171 D17 -1.20853 -0.00031 -0.00170 -0.00357 -0.00471 -1.21324 D18 0.94811 0.00021 0.00134 0.00890 0.01095 0.95906 D19 2.97518 -0.00043 0.00131 -0.00315 -0.00101 2.97418 D20 -0.83980 -0.00054 -0.01222 -0.02996 -0.04216 -0.88197 D21 1.14836 -0.00159 -0.01522 -0.02850 -0.04584 1.10251 D22 -3.12485 -0.00273 -0.02555 -0.05367 -0.07715 3.08119 D23 1.25117 0.00101 0.00159 -0.01682 -0.01487 1.23630 D24 -3.04386 -0.00004 -0.00141 -0.01536 -0.01855 -3.06241 D25 -1.03388 -0.00118 -0.01174 -0.04053 -0.04985 -1.08373 D26 -2.94358 -0.00081 -0.00388 -0.03900 -0.04309 -2.98667 D27 -0.95543 -0.00186 -0.00689 -0.03754 -0.04677 -1.00219 D28 1.05455 -0.00300 -0.01722 -0.06271 -0.07807 0.97648 D29 -0.00275 -0.00004 -0.00067 -0.00281 -0.00364 -0.00639 D30 2.17649 -0.00001 0.00925 0.00219 0.01131 2.18780 D31 -2.08556 0.00022 -0.00253 0.00204 -0.00036 -2.08592 D32 -2.17104 -0.00014 -0.01021 -0.01131 -0.02162 -2.19266 D33 0.00820 -0.00011 -0.00029 -0.00631 -0.00667 0.00153 D34 2.02934 0.00012 -0.01207 -0.00647 -0.01834 2.01099 D35 2.08740 -0.00024 0.00198 -0.00791 -0.00620 2.08120 D36 -2.01655 -0.00021 0.01190 -0.00291 0.00876 -2.00780 D37 0.00459 0.00002 0.00012 -0.00306 -0.00292 0.00167 D38 -0.62405 0.00171 0.03861 0.06085 0.10028 -0.52377 D39 2.99009 -0.00122 -0.02306 -0.02903 -0.05111 2.93897 D40 1.16857 0.00074 0.01030 0.02493 0.03405 1.20262 D41 -2.79493 0.00135 0.03530 0.05286 0.08888 -2.70604 D42 0.81921 -0.00158 -0.02637 -0.03703 -0.06251 0.75670 D43 -1.00230 0.00039 0.00699 0.01693 0.02265 -0.97965 D44 1.46779 0.00189 0.03514 0.06222 0.09787 1.56566 D45 -1.20126 -0.00104 -0.02653 -0.02767 -0.05353 -1.25478 D46 -3.02277 0.00093 0.00683 0.02630 0.03163 -2.99114 D47 0.66311 -0.00159 -0.03954 -0.06614 -0.10667 0.55644 D48 -2.52756 -0.00374 -0.05731 -0.15050 -0.21066 -2.73822 D49 -2.95564 0.00080 0.02156 0.01479 0.03883 -2.91681 D50 0.13687 -0.00136 0.00380 -0.06957 -0.06515 0.07172 D51 -1.13153 0.00006 -0.00975 -0.02104 -0.02956 -1.16109 D52 1.96098 -0.00210 -0.02752 -0.10540 -0.13354 1.82744 D53 -2.99054 -0.00105 -0.00632 -0.02439 -0.02937 -3.01991 D54 -0.96371 -0.00222 -0.01601 -0.03615 -0.05144 -1.01516 D55 1.30748 -0.00014 0.00014 -0.00673 -0.00676 1.30072 D56 -0.90444 0.00070 0.00933 -0.00616 0.00360 -0.90085 D57 1.12238 -0.00047 -0.00036 -0.01792 -0.01847 1.10390 D58 -2.88961 0.00161 0.01580 0.01150 0.02621 -2.86340 D59 1.20238 0.00107 0.00365 0.00535 0.00953 1.21191 D60 -3.05398 -0.00010 -0.00604 -0.00641 -0.01254 -3.06652 D61 -0.78279 0.00197 0.01012 0.02301 0.03214 -0.75064 D62 1.84458 0.00116 -0.00137 0.00291 0.00031 1.84489 D63 -0.16340 0.00152 0.00938 0.02671 0.03598 -0.12742 D64 -2.66487 -0.00392 -0.04071 -0.10235 -0.14111 -2.80598 D65 -0.15386 0.00028 0.00581 0.02715 0.03334 -0.12052 D66 -2.04307 0.00047 0.02277 0.05251 0.07611 -1.96695 D67 1.87922 -0.00446 -0.02344 -0.07544 -0.10270 1.77653 D68 1.83320 0.00001 -0.02046 -0.01707 -0.03801 1.79519 D69 -0.05601 0.00020 -0.00350 0.00829 0.00477 -0.05124 D70 -2.41691 -0.00473 -0.04971 -0.11966 -0.17404 -2.59095 D71 -2.06678 0.00447 0.02758 0.10911 0.14120 -1.92558 D72 2.32719 0.00466 0.04454 0.13448 0.18398 2.51117 D73 -0.03370 -0.00027 -0.00167 0.00652 0.00517 -0.02854 D74 2.33126 -0.00115 -0.01162 -0.05073 -0.06254 2.26872 D75 -1.72623 -0.00137 -0.00303 -0.03975 -0.04248 -1.76871 D76 0.30886 -0.00152 -0.01126 -0.04957 -0.06063 0.24823 D77 -0.34096 0.00157 0.00924 0.05470 0.06377 -0.27720 D78 -2.35921 0.00080 0.00908 0.05249 0.06182 -2.29740 D79 1.69551 0.00084 -0.00013 0.03962 0.03919 1.73470 D80 -1.70576 -0.00222 -0.00732 -0.04365 -0.04982 -1.75557 D81 0.25104 -0.00150 -0.00372 -0.03933 -0.04287 0.20816 D82 2.71319 0.00471 0.04544 0.09790 0.14236 2.85555 Item Value Threshold Converged? Maximum Force 0.014319 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.389576 0.001800 NO RMS Displacement 0.071328 0.001200 NO Predicted change in Energy=-1.099124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607868 -0.653044 1.498807 2 6 0 -1.092462 -1.291787 0.378713 3 6 0 -2.176479 -0.663232 -0.459944 4 6 0 -2.128809 0.880780 -0.440710 5 6 0 -1.019670 1.439413 0.415018 6 6 0 -0.572229 0.752791 1.520653 7 1 0 -0.133405 -1.237479 2.281654 8 1 0 -0.920452 -2.357141 0.263035 9 1 0 -2.147377 -1.031637 -1.505190 10 1 0 -2.077819 1.273578 -1.475953 11 1 0 -0.814342 2.499336 0.315502 12 1 0 -0.072879 1.289163 2.321508 13 6 0 0.599128 0.746235 -0.927740 14 8 0 1.749047 1.050673 -0.180669 15 6 0 2.264547 -0.219840 0.338614 16 6 0 0.470793 -0.633080 -1.037776 17 1 0 3.330459 -0.277796 0.107311 18 1 0 1.962527 -0.301805 1.388511 19 8 0 1.571501 -1.260018 -0.421761 20 1 0 -3.092491 1.256364 -0.022692 21 1 0 -3.159463 -0.995429 -0.053737 22 1 0 0.337525 1.533135 -1.608616 23 1 0 0.052760 -1.216928 -1.834517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377475 0.000000 3 C 2.509452 1.507819 0.000000 4 C 2.903034 2.542738 1.544868 0.000000 5 C 2.392186 2.732411 2.554384 1.508154 0.000000 6 C 1.406456 2.398952 2.915734 2.507243 1.376256 7 H 1.086061 2.131648 3.467026 3.984962 3.381648 8 H 2.128095 1.085333 2.229266 3.526970 3.800890 9 H 3.396679 2.174768 1.108652 2.188790 3.326410 10 H 3.836903 3.315390 2.189347 1.108431 2.173235 11 H 3.373476 3.801836 3.529670 2.217973 1.084205 12 H 2.176055 3.387522 3.996680 3.467488 2.133939 13 C 3.050074 2.953275 3.147924 2.774337 2.214498 14 O 3.358323 3.724809 4.292460 3.890276 2.858628 15 C 3.128015 3.524229 4.533983 4.595681 3.680359 16 C 2.756476 2.210001 2.709769 3.066951 2.937229 17 H 4.193744 4.545775 5.549478 5.607694 4.686909 18 H 2.596625 3.366410 4.547393 4.635039 3.587900 19 O 2.967599 2.781810 3.795387 4.275005 3.834226 20 H 3.483411 3.264095 2.171432 1.115565 2.126425 21 H 3.006370 2.132447 1.114278 2.175352 3.275194 22 H 3.915255 3.738251 3.530394 2.805775 2.438412 23 H 3.444625 2.493095 2.676851 3.332015 3.642343 6 7 8 9 10 6 C 0.000000 7 H 2.175515 0.000000 8 H 3.372616 2.438833 0.000000 9 H 3.849806 4.294024 2.527633 0.000000 10 H 3.393769 4.919935 4.188758 2.306449 0.000000 11 H 2.135749 4.277056 4.857919 4.190426 2.511607 12 H 1.085548 2.527681 4.272145 4.932877 4.294268 13 C 2.714175 3.843427 3.654861 3.322284 2.782926 14 O 2.893363 3.852570 4.351585 4.612211 4.046276 15 C 3.223434 3.249794 3.836402 4.850124 4.937519 16 C 3.090969 3.427676 2.569058 2.689264 3.212906 17 H 4.276754 4.200846 4.734783 5.759786 5.844909 18 H 2.748567 2.462950 3.715194 5.079121 5.197247 19 O 3.524195 3.196194 2.807570 3.880210 4.565957 20 H 2.997869 4.503938 4.225732 2.885479 1.772519 21 H 3.496964 3.830100 2.639654 1.769843 2.888087 22 H 3.350956 4.799195 4.496646 3.572602 2.432869 23 H 3.940504 4.120429 2.578168 2.232351 3.297052 11 12 13 14 15 11 H 0.000000 12 H 2.457305 0.000000 13 C 2.572336 3.362139 0.000000 14 O 2.985929 3.104381 1.404674 0.000000 15 C 4.107799 3.416507 2.304468 1.466151 0.000000 16 C 3.646226 3.908374 1.389636 2.281137 2.298428 17 H 4.993514 4.352096 3.095180 2.085337 1.092259 18 H 4.087632 2.746733 2.884832 2.082569 1.095544 19 O 4.513152 4.089967 2.286170 2.330009 1.463028 20 H 2.617120 3.822879 3.835022 4.848479 5.568445 21 H 4.224845 4.515324 4.233708 5.319409 5.493210 22 H 2.441838 3.959019 1.072958 2.064993 3.252390 23 H 4.380076 4.854773 2.230420 3.279423 3.257097 16 17 18 19 20 16 C 0.000000 17 H 3.100829 0.000000 18 H 2.867382 1.874377 0.000000 19 O 1.408575 2.082933 2.085223 0.000000 20 H 4.159013 6.604910 5.474723 5.314532 0.000000 21 H 3.778675 6.531464 5.366188 4.752627 2.253003 22 H 2.244126 3.896348 3.871744 3.276129 3.789032 23 H 1.072579 3.923771 3.856496 2.074683 4.392321 21 22 23 21 H 0.000000 22 H 4.586960 0.000000 23 H 3.679485 2.773981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547536 0.536332 1.509418 2 6 0 0.933223 1.334562 0.455137 3 6 0 2.025205 0.894603 -0.486950 4 6 0 2.096856 -0.640468 -0.645195 5 6 0 1.071550 -1.380143 0.177094 6 6 0 0.620696 -0.861221 1.369374 7 1 0 0.063736 0.988298 2.370344 8 1 0 0.675277 2.388698 0.469607 9 1 0 1.923109 1.375039 -1.480865 10 1 0 2.031713 -0.916753 -1.716662 11 1 0 0.943960 -2.435194 -0.037585 12 1 0 0.198761 -1.523241 2.119117 13 6 0 -0.651759 -0.673337 -1.020669 14 8 0 -1.741829 -1.152326 -0.275401 15 6 0 -2.330395 0.005483 0.404797 16 6 0 -0.634334 0.715418 -0.974384 17 1 0 -3.406560 0.002598 0.218007 18 1 0 -1.990746 -0.007360 1.446282 19 8 0 -1.752379 1.177551 -0.252931 20 1 0 3.103540 -0.981488 -0.306407 21 1 0 2.996375 1.257396 -0.078509 22 1 0 -0.360103 -1.354562 -1.796626 23 1 0 -0.296863 1.417399 -1.711785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9238029 1.0901208 1.0075410 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 382.3732053416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 0.024833 0.018776 0.007498 Ang= 3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.530136766838E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-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 -0.004184435 -0.016441766 -0.000751321 2 6 -0.005929113 0.000795444 0.004904110 3 6 -0.000312138 -0.000090328 0.000034125 4 6 -0.000893712 0.000943673 -0.000888831 5 6 -0.006368207 -0.000130616 0.005174422 6 6 -0.003432498 0.015715957 -0.000510008 7 1 0.002134759 0.001721169 0.001363573 8 1 -0.002397923 -0.001898334 -0.002562238 9 1 -0.000253986 -0.000299068 0.001784661 10 1 0.000176780 -0.000079578 0.001771308 11 1 -0.001617909 0.002322684 -0.001129920 12 1 0.002476601 -0.001710487 0.001170579 13 6 0.008977180 -0.009322966 -0.010791373 14 8 0.003327582 -0.002244159 0.004227586 15 6 -0.006189638 0.001302502 -0.007377980 16 6 0.012455909 0.009281521 -0.010535186 17 1 0.000345472 -0.000097452 -0.000378727 18 1 0.002455469 -0.000223288 0.001546277 19 8 0.002057158 0.002069496 0.005230325 20 1 0.001753257 0.000477101 -0.000992207 21 1 0.001678003 -0.000427152 -0.000455158 22 1 -0.003440584 0.001897061 0.004509934 23 1 -0.002818028 -0.003561416 0.004656047 ------------------------------------------------------------------- Cartesian Forces: Max 0.016441766 RMS 0.004850811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011560829 RMS 0.001967912 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.16D-02 DEPred=-1.10D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-01 DXNew= 1.4270D+00 2.2240D+00 Trust test= 1.05D+00 RLast= 7.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00545 0.01273 0.01447 0.01659 Eigenvalues --- 0.01695 0.01829 0.02201 0.02464 0.02812 Eigenvalues --- 0.02982 0.03319 0.03502 0.03733 0.04571 Eigenvalues --- 0.04833 0.05234 0.07037 0.07109 0.07593 Eigenvalues --- 0.07791 0.08020 0.08379 0.08512 0.08612 Eigenvalues --- 0.10263 0.10477 0.10820 0.11032 0.11354 Eigenvalues --- 0.11577 0.12587 0.13071 0.15069 0.15127 Eigenvalues --- 0.15853 0.19258 0.19996 0.23031 0.25517 Eigenvalues --- 0.25543 0.27905 0.28967 0.32636 0.33721 Eigenvalues --- 0.33906 0.33966 0.33989 0.34016 0.34184 Eigenvalues --- 0.34338 0.34357 0.34442 0.34899 0.35203 Eigenvalues --- 0.35889 0.38508 0.41708 0.42827 0.47618 Eigenvalues --- 0.562221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.68772556D-03 EMin= 3.41092176D-03 Quartic linear search produced a step of 0.34585. Iteration 1 RMS(Cart)= 0.04888142 RMS(Int)= 0.00222485 Iteration 2 RMS(Cart)= 0.00211001 RMS(Int)= 0.00134850 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00134849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134849 Iteration 1 RMS(Cart)= 0.00005734 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60305 -0.00142 -0.02376 0.00315 -0.02029 2.58276 R2 2.65782 0.01156 0.01091 0.03160 0.04281 2.70063 R3 2.05236 0.00099 0.00324 0.00398 0.00722 2.05957 R4 2.84936 -0.00100 -0.00196 0.00201 0.00036 2.84973 R5 2.05098 0.00176 -0.00104 0.00744 0.00640 2.05738 R6 4.17630 0.00998 0.00000 0.00000 0.00000 4.17630 R7 2.91938 0.00184 -0.00325 0.00419 0.00169 2.92107 R8 2.09505 -0.00159 -0.00121 -0.00431 -0.00552 2.08953 R9 2.10568 -0.00152 0.00024 -0.00385 -0.00361 2.10207 R10 2.85000 -0.00064 -0.00256 0.00163 -0.00065 2.84935 R11 2.09463 -0.00167 -0.00137 -0.00458 -0.00596 2.08867 R12 2.10811 -0.00173 0.00077 -0.00461 -0.00384 2.10427 R13 2.60075 -0.00126 -0.02403 0.00632 -0.01776 2.58299 R14 2.04885 0.00207 -0.00003 0.00847 0.00844 2.05729 R15 4.18480 0.01018 0.00000 0.00000 0.00000 4.18480 R16 2.05139 0.00116 0.00270 0.00457 0.00727 2.05866 R17 2.65445 0.00234 0.00913 0.00585 0.01550 2.66995 R18 2.62603 -0.00251 -0.01882 -0.01187 -0.03069 2.59534 R19 2.02760 -0.00063 -0.00114 -0.00259 -0.00373 2.02387 R20 2.77062 -0.00428 -0.00128 -0.01100 -0.01300 2.75762 R21 2.06407 0.00042 -0.00540 0.00194 -0.00345 2.06062 R22 2.07028 0.00082 -0.00484 0.00326 -0.00158 2.06870 R23 2.76472 -0.00411 -0.00220 -0.01034 -0.01351 2.75121 R24 2.66182 0.00106 0.00914 0.00271 0.01206 2.67388 R25 2.02688 -0.00042 0.00164 -0.00208 -0.00045 2.02643 A1 2.07721 -0.00108 0.00136 -0.00873 -0.00754 2.06967 A2 2.08322 0.00307 0.01068 0.02260 0.03183 2.11504 A3 2.11253 -0.00210 -0.01533 -0.01448 -0.03085 2.08168 A4 2.10819 -0.00003 0.01571 -0.00355 0.01053 2.11872 A5 2.07840 0.00068 0.00758 0.01774 0.02404 2.10244 A6 1.70533 0.00123 -0.01932 0.00836 -0.00973 1.69560 A7 2.05313 -0.00078 -0.00538 -0.02320 -0.02945 2.02368 A8 1.59859 -0.00097 -0.01654 0.01089 -0.00580 1.59280 A9 1.68318 0.00006 -0.01065 0.00812 -0.00272 1.68046 A10 1.96874 0.00105 0.00148 0.00280 0.00391 1.97265 A11 1.94658 -0.00073 0.00307 -0.00429 -0.00120 1.94538 A12 1.88302 -0.00079 -0.00071 -0.00711 -0.00771 1.87532 A13 1.92095 -0.00005 0.00148 0.00577 0.00740 1.92836 A14 1.89721 0.00051 -0.00138 0.00706 0.00571 1.90292 A15 1.84189 -0.00005 -0.00448 -0.00472 -0.00928 1.83261 A16 1.98227 0.00060 -0.00015 -0.00286 -0.00340 1.97887 A17 1.92194 0.00002 0.00102 0.00407 0.00527 1.92721 A18 1.89073 0.00064 -0.00020 0.01017 0.01000 1.90072 A19 1.94426 -0.00053 0.00337 -0.00460 -0.00109 1.94317 A20 1.87337 -0.00064 -0.00072 -0.00244 -0.00306 1.87032 A21 1.84461 -0.00012 -0.00375 -0.00415 -0.00798 1.83662 A22 2.10613 0.00008 0.01720 -0.00058 0.01493 2.12106 A23 2.03679 -0.00058 -0.00618 -0.01755 -0.02517 2.01161 A24 1.64849 -0.00133 -0.01954 -0.00464 -0.02422 1.62426 A25 2.09428 0.00040 0.00791 0.01101 0.01785 2.11213 A26 1.66423 0.00130 -0.01291 0.01581 0.00400 1.66822 A27 1.68295 0.00029 -0.01518 0.01044 -0.00533 1.67761 A28 2.06914 -0.00101 0.00316 -0.00470 -0.00195 2.06719 A29 2.11414 -0.00202 -0.01526 -0.01576 -0.03175 2.08239 A30 2.08946 0.00293 0.00888 0.02022 0.02803 2.11749 A31 1.78043 0.00211 -0.02129 0.01483 -0.00591 1.77451 A32 1.86627 0.00033 -0.00274 0.00577 0.00225 1.86853 A33 1.54778 -0.00332 -0.03679 -0.05332 -0.08672 1.46105 A34 1.91011 -0.00043 0.00292 0.00378 0.00553 1.91564 A35 1.95859 -0.00038 0.00518 -0.00553 -0.00653 1.95206 A36 2.28522 0.00154 0.02966 0.02160 0.04709 2.33230 A37 1.86334 -0.00053 -0.00082 -0.00095 -0.00226 1.86108 A38 1.89030 -0.00033 0.00011 -0.00259 -0.00220 1.88810 A39 1.88318 0.00023 -0.00705 0.00571 -0.00071 1.88247 A40 1.83949 0.00175 0.00278 0.01328 0.01385 1.85334 A41 2.05783 -0.00123 0.00929 -0.01614 -0.00688 2.05095 A42 1.89072 -0.00058 -0.00182 -0.00542 -0.00695 1.88377 A43 1.89050 0.00051 -0.00382 0.00851 0.00532 1.89582 A44 1.88643 0.00018 0.00832 0.00151 0.00951 1.89594 A45 1.71104 0.00219 -0.01742 0.02003 0.00334 1.71438 A46 1.60898 -0.00393 -0.05389 -0.06403 -0.11432 1.49467 A47 1.91239 -0.00050 0.00302 0.00275 0.00438 1.91676 A48 2.25895 0.00215 0.03234 0.03008 0.05792 2.31687 A49 1.96833 -0.00055 0.00524 -0.00601 -0.00826 1.96007 A50 1.85565 0.00007 0.00000 0.00468 0.00348 1.85913 D1 -0.55589 -0.00026 0.03210 -0.02362 0.00853 -0.54736 D2 2.90549 0.00033 -0.01676 0.01271 -0.00540 2.90009 D3 1.12845 -0.00065 0.00506 -0.00633 -0.00230 1.12615 D4 2.73727 0.00067 0.07078 -0.01787 0.05430 2.79157 D5 -0.08453 0.00125 0.02192 0.01846 0.04037 -0.04416 D6 -1.86157 0.00028 0.04373 -0.00057 0.04347 -1.81810 D7 -0.00468 0.00016 0.00328 0.00733 0.01043 0.00574 D8 -2.99095 0.00063 0.03903 0.00717 0.04444 -2.94652 D9 2.98271 -0.00031 -0.03543 0.00480 -0.02887 2.95384 D10 -0.00356 0.00015 0.00033 0.00465 0.00515 0.00158 D11 0.53118 0.00077 -0.03109 0.02364 -0.00750 0.52369 D12 2.70349 0.00095 -0.02567 0.03011 0.00446 2.70794 D13 -1.56458 0.00002 -0.02981 0.01789 -0.01183 -1.57640 D14 -2.92571 0.00045 0.02045 -0.00496 0.01500 -2.91072 D15 -0.75341 0.00062 0.02587 0.00151 0.02695 -0.72646 D16 1.26171 -0.00030 0.02173 -0.01071 0.01067 1.27238 D17 -1.21324 -0.00007 -0.00163 0.00767 0.00616 -1.20708 D18 0.95906 0.00010 0.00379 0.01414 0.01812 0.97717 D19 2.97418 -0.00082 -0.00035 0.00191 0.00183 2.97601 D20 -0.88197 -0.00077 -0.01458 -0.03069 -0.04490 -0.92687 D21 1.10251 -0.00033 -0.01585 -0.01885 -0.03578 1.06673 D22 3.08119 -0.00133 -0.02668 -0.03380 -0.06083 3.02036 D23 1.23630 -0.00082 -0.00514 -0.03142 -0.03625 1.20004 D24 -3.06241 -0.00039 -0.00641 -0.01959 -0.02714 -3.08955 D25 -1.08373 -0.00139 -0.01724 -0.03454 -0.05218 -1.13592 D26 -2.98667 -0.00174 -0.01490 -0.05257 -0.06703 -3.05370 D27 -1.00219 -0.00131 -0.01617 -0.04073 -0.05791 -1.06010 D28 0.97648 -0.00231 -0.02700 -0.05568 -0.08296 0.89352 D29 -0.00639 -0.00009 -0.00126 -0.00360 -0.00489 -0.01128 D30 2.18780 -0.00032 0.00391 -0.00866 -0.00474 2.18307 D31 -2.08592 -0.00010 -0.00012 -0.00572 -0.00577 -2.09169 D32 -2.19266 0.00012 -0.00748 -0.00451 -0.01205 -2.20471 D33 0.00153 -0.00011 -0.00231 -0.00956 -0.01190 -0.01037 D34 2.01099 0.00011 -0.00634 -0.00663 -0.01292 1.99807 D35 2.08120 -0.00008 -0.00214 -0.00598 -0.00822 2.07298 D36 -2.00780 -0.00031 0.00303 -0.01103 -0.00807 -2.01586 D37 0.00167 -0.00009 -0.00101 -0.00810 -0.00910 -0.00743 D38 -0.52377 -0.00056 0.03468 -0.01378 0.02110 -0.50267 D39 2.93897 -0.00030 -0.01768 0.00839 -0.00861 2.93036 D40 1.20262 0.00017 0.01178 0.00187 0.01315 1.21577 D41 -2.70604 -0.00063 0.03074 -0.01329 0.01757 -2.68848 D42 0.75670 -0.00037 -0.02162 0.00887 -0.01214 0.74456 D43 -0.97965 0.00010 0.00783 0.00235 0.00962 -0.97003 D44 1.56566 0.00017 0.03385 -0.00447 0.02943 1.59509 D45 -1.25478 0.00043 -0.01851 0.01769 -0.00028 -1.25506 D46 -2.99114 0.00090 0.01094 0.01117 0.02149 -2.96965 D47 0.55644 0.00002 -0.03689 0.01178 -0.02519 0.53125 D48 -2.73822 -0.00088 -0.07286 0.00869 -0.06543 -2.80365 D49 -2.91681 -0.00043 0.01343 -0.01639 -0.00160 -2.91841 D50 0.07172 -0.00134 -0.02253 -0.01949 -0.04184 0.02987 D51 -1.16109 0.00077 -0.01022 0.00765 -0.00172 -1.16281 D52 1.82744 -0.00013 -0.04619 0.00455 -0.04196 1.78547 D53 -3.01991 -0.00038 -0.01016 -0.04093 -0.05014 -3.07005 D54 -1.01516 0.00017 -0.01779 -0.02813 -0.04572 -1.06088 D55 1.30072 0.00061 -0.00234 -0.02443 -0.02610 1.27463 D56 -0.90085 -0.00032 0.00124 -0.03991 -0.03817 -0.93902 D57 1.10390 0.00024 -0.00639 -0.02710 -0.03375 1.07015 D58 -2.86340 0.00068 0.00907 -0.02340 -0.01413 -2.87753 D59 1.21191 0.00039 0.00330 -0.02383 -0.02014 1.19177 D60 -3.06652 0.00095 -0.00434 -0.01103 -0.01572 -3.08224 D61 -0.75064 0.00138 0.01112 -0.00733 0.00391 -0.74674 D62 1.84489 0.00170 0.00011 0.03691 0.03573 1.88062 D63 -0.12742 0.00049 0.01244 0.02195 0.03390 -0.09352 D64 -2.80598 -0.00118 -0.04880 -0.01713 -0.06348 -2.86946 D65 -0.12052 0.00041 0.01153 0.03113 0.04280 -0.07772 D66 -1.96695 -0.00198 0.02632 0.00621 0.03253 -1.93442 D67 1.77653 -0.00371 -0.03552 -0.04064 -0.07976 1.69677 D68 1.79519 0.00281 -0.01315 0.05272 0.03958 1.83477 D69 -0.05124 0.00042 0.00165 0.02780 0.02931 -0.02194 D70 -2.59095 -0.00131 -0.06019 -0.01906 -0.08298 -2.67393 D71 -1.92558 0.00402 0.04883 0.09018 0.14241 -1.78317 D72 2.51117 0.00163 0.06363 0.06526 0.13214 2.64331 D73 -0.02854 -0.00010 0.00179 0.01840 0.01986 -0.00868 D74 2.26872 -0.00077 -0.02163 -0.06039 -0.08222 2.18650 D75 -1.76871 -0.00237 -0.01469 -0.07848 -0.09278 -1.86149 D76 0.24823 -0.00082 -0.02097 -0.05959 -0.08011 0.16812 D77 -0.27720 0.00096 0.02205 0.07513 0.09665 -0.18055 D78 -2.29740 0.00073 0.02138 0.07398 0.09554 -2.20185 D79 1.73470 0.00233 0.01356 0.09220 0.10535 1.84005 D80 -1.75557 -0.00210 -0.01723 -0.07690 -0.09318 -1.84875 D81 0.20816 -0.00107 -0.01483 -0.06553 -0.07982 0.12834 D82 2.85555 0.00137 0.04924 -0.01409 0.03185 2.88740 Item Value Threshold Converged? Maximum Force 0.011179 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.267569 0.001800 NO RMS Displacement 0.049043 0.001200 NO Predicted change in Energy=-3.452631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646343 -0.686199 1.499857 2 6 0 -1.124218 -1.300625 0.376427 3 6 0 -2.178898 -0.652740 -0.484962 4 6 0 -2.114582 0.891494 -0.460676 5 6 0 -1.023343 1.431004 0.429052 6 6 0 -0.589938 0.741543 1.526827 7 1 0 -0.146758 -1.254161 2.284504 8 1 0 -0.976841 -2.368853 0.226511 9 1 0 -2.136830 -1.025511 -1.525111 10 1 0 -2.029656 1.290143 -1.488055 11 1 0 -0.813439 2.493117 0.314773 12 1 0 -0.047451 1.238781 2.330101 13 6 0 0.586901 0.725863 -0.917757 14 8 0 1.744239 1.066793 -0.182535 15 6 0 2.305000 -0.184200 0.317497 16 6 0 0.474423 -0.640489 -0.999317 17 1 0 3.345314 -0.243211 -0.003915 18 1 0 2.104118 -0.236201 1.392359 19 8 0 1.569889 -1.252019 -0.345037 20 1 0 -3.080512 1.286731 -0.072445 21 1 0 -3.170306 -0.980524 -0.101521 22 1 0 0.258216 1.532892 -1.540395 23 1 0 0.013553 -1.291376 -1.716160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366740 0.000000 3 C 2.507858 1.508010 0.000000 4 C 2.913508 2.546949 1.545764 0.000000 5 C 2.402353 2.733997 2.552003 1.507809 0.000000 6 C 1.429110 2.404022 2.918238 2.509421 1.366860 7 H 1.089879 2.144374 3.487297 4.001522 3.379529 8 H 2.135875 1.088718 2.212731 3.520873 3.805535 9 H 3.389265 2.171847 1.105730 2.192813 3.330626 10 H 3.840196 3.317859 2.191635 1.105279 2.169748 11 H 3.397116 3.806949 3.521430 2.204425 1.088671 12 H 2.180258 3.380066 4.005683 3.490283 2.145531 13 C 3.059357 2.951185 3.120497 2.744880 2.214498 14 O 3.408564 3.761004 4.294096 3.872801 2.857656 15 C 3.218759 3.606857 4.579172 4.614692 3.701243 16 C 2.739357 2.210001 2.702743 3.056150 2.928245 17 H 4.288460 4.608633 5.560219 5.595234 4.698469 18 H 2.789102 3.547854 4.694898 4.743718 3.672675 19 O 2.938617 2.789460 3.798962 4.264194 3.810863 20 H 3.505676 3.274596 2.178217 1.113533 2.122323 21 H 3.003569 2.125412 1.112367 2.178990 3.272067 22 H 3.871140 3.689736 3.439543 2.684652 2.351913 23 H 3.338333 2.381917 2.594329 3.296986 3.617794 6 7 8 9 10 6 C 0.000000 7 H 2.180211 0.000000 8 H 3.393387 2.483326 0.000000 9 H 3.850932 4.304164 2.493657 0.000000 10 H 3.385744 4.924529 4.175692 2.318429 0.000000 11 H 2.141738 4.285604 4.865515 4.185365 2.485260 12 H 1.089397 2.495336 4.278303 4.935097 4.302336 13 C 2.713150 3.835782 3.651288 3.294678 2.736791 14 O 2.911372 3.879302 4.401733 4.609007 3.999569 15 C 3.271108 3.320400 3.943535 4.881892 4.921682 16 C 3.069898 3.397931 2.568280 2.691346 3.199471 17 H 4.335794 4.295747 4.822081 5.742816 5.783091 18 H 2.869147 2.626520 3.924247 5.207714 5.264466 19 O 3.484683 3.140282 2.838982 3.896620 4.552560 20 H 3.009627 4.540732 4.228250 2.889159 1.763027 21 H 3.503616 3.861325 2.616554 1.759746 2.894734 22 H 3.279245 4.749897 4.457683 3.504555 2.301310 23 H 3.874781 4.004047 2.432243 2.175162 3.300147 11 12 13 14 15 11 H 0.000000 12 H 2.494322 0.000000 13 C 2.569683 3.348741 0.000000 14 O 2.970426 3.090805 1.412874 0.000000 15 C 4.110073 3.407268 2.303460 1.459270 0.000000 16 C 3.633855 3.858630 1.373397 2.279117 2.300698 17 H 4.988414 4.376617 3.063176 2.076404 1.090431 18 H 4.137935 2.772035 2.926456 2.075475 1.094708 19 O 4.487944 3.997028 2.281729 2.331028 1.455877 20 H 2.597099 3.869623 3.805134 4.831016 5.596377 21 H 4.218329 4.537656 4.206495 5.324549 5.548755 22 H 2.347791 3.893671 1.070985 2.066228 3.254150 23 H 4.373899 4.772593 2.243976 3.302763 3.257658 16 17 18 19 20 16 C 0.000000 17 H 3.064420 0.000000 18 H 2.922237 1.868207 0.000000 19 O 1.414955 2.070312 2.082266 0.000000 20 H 4.148593 6.605804 5.598692 5.305260 0.000000 21 H 3.769046 6.557931 5.532200 4.754204 2.269218 22 H 2.250133 3.878851 3.890770 3.302287 3.655486 23 H 1.072343 3.889867 3.891883 2.074539 4.349905 21 22 23 21 H 0.000000 22 H 4.488026 0.000000 23 H 3.583384 2.840290 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572836 0.636276 1.483611 2 6 0 0.973807 1.354007 0.391795 3 6 0 2.040018 0.836107 -0.540443 4 6 0 2.076407 -0.707208 -0.619448 5 6 0 1.051346 -1.375774 0.261324 6 6 0 0.609674 -0.790710 1.414985 7 1 0 0.062981 1.116646 2.318553 8 1 0 0.753005 2.417610 0.318987 9 1 0 1.940678 1.273119 -1.551279 10 1 0 1.984563 -1.041913 -1.668819 11 1 0 0.906943 -2.439639 0.080929 12 1 0 0.126438 -1.374932 2.197260 13 6 0 -0.643379 -0.692052 -0.989450 14 8 0 -1.752142 -1.157113 -0.247441 15 6 0 -2.376251 0.017996 0.351787 16 6 0 -0.622072 0.681153 -0.980990 17 1 0 -3.427959 0.028683 0.063975 18 1 0 -2.144839 0.012169 1.421740 19 8 0 -1.733246 1.173820 -0.256649 20 1 0 3.077785 -1.062005 -0.285805 21 1 0 3.019947 1.203156 -0.163119 22 1 0 -0.283348 -1.432517 -1.674359 23 1 0 -0.227400 1.407204 -1.664367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308971 1.0868840 1.0015442 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 382.3357586397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.022914 0.002051 0.005550 Ang= 2.71 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) = -0.869970803586E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534518 -0.002935040 0.001954622 2 6 -0.012464534 -0.005025499 0.008052938 3 6 -0.001635333 0.001821965 0.001182791 4 6 -0.001802092 -0.001541186 0.000781298 5 6 -0.011548586 0.005765185 0.008868867 6 6 -0.000733857 0.003134748 0.001621246 7 1 -0.000297688 0.001372540 -0.001153711 8 1 -0.001393817 -0.000837382 -0.000021246 9 1 0.000094216 0.000125316 0.000066503 10 1 0.000146252 -0.000122273 -0.000045326 11 1 -0.000839928 0.000842080 0.000990729 12 1 -0.000311452 -0.001134570 -0.001087948 13 6 0.016260436 -0.002953013 -0.011133843 14 8 -0.001020370 -0.001414310 -0.000035960 15 6 -0.004156197 0.001406066 -0.002875772 16 6 0.017481785 0.001136823 -0.012003558 17 1 0.002681056 0.000003319 -0.000226573 18 1 0.001217019 -0.000635422 0.001870784 19 8 -0.001751137 0.001451470 0.000116554 20 1 0.000538721 -0.000241344 -0.000337599 21 1 0.000301704 0.000088346 0.000187094 22 1 -0.001017414 0.000889051 0.001296678 23 1 -0.000283300 -0.001196869 0.001931433 ------------------------------------------------------------------- Cartesian Forces: Max 0.017481785 RMS 0.004579175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018508124 RMS 0.002217284 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.40D-03 DEPred=-3.45D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 2.4000D+00 1.4322D+00 Trust test= 9.84D-01 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00544 0.01283 0.01425 0.01649 Eigenvalues --- 0.01672 0.01809 0.02197 0.02273 0.02784 Eigenvalues --- 0.02879 0.03276 0.03421 0.03803 0.04503 Eigenvalues --- 0.04817 0.05199 0.07017 0.07134 0.07594 Eigenvalues --- 0.07635 0.07984 0.08088 0.08459 0.08545 Eigenvalues --- 0.10175 0.10716 0.10881 0.11174 0.11460 Eigenvalues --- 0.11711 0.12813 0.13185 0.14869 0.14971 Eigenvalues --- 0.15777 0.19218 0.20058 0.23189 0.25526 Eigenvalues --- 0.25580 0.27994 0.29022 0.33181 0.33693 Eigenvalues --- 0.33933 0.33966 0.34008 0.34083 0.34187 Eigenvalues --- 0.34271 0.34342 0.34361 0.35203 0.35330 Eigenvalues --- 0.35874 0.38646 0.41825 0.42962 0.46869 Eigenvalues --- 0.558981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.62946103D-04 EMin= 3.40231361D-03 Quartic linear search produced a step of 0.25351. Iteration 1 RMS(Cart)= 0.02446941 RMS(Int)= 0.00047991 Iteration 2 RMS(Cart)= 0.00047308 RMS(Int)= 0.00031817 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031817 Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58276 0.00101 -0.00514 0.00457 -0.00056 2.58220 R2 2.70063 0.00194 0.01085 -0.00135 0.00947 2.71010 R3 2.05957 -0.00168 0.00183 -0.00633 -0.00450 2.05507 R4 2.84973 0.00078 0.00009 0.00302 0.00316 2.85289 R5 2.05738 0.00064 0.00162 0.00144 0.00306 2.06044 R6 4.17630 0.01851 0.00000 0.00000 0.00000 4.17629 R7 2.92107 -0.00021 0.00043 -0.00943 -0.00877 2.91230 R8 2.08953 -0.00010 -0.00140 0.00020 -0.00120 2.08833 R9 2.10207 -0.00023 -0.00092 -0.00040 -0.00131 2.10076 R10 2.84935 0.00124 -0.00017 0.00218 0.00214 2.85149 R11 2.08867 0.00001 -0.00151 0.00065 -0.00086 2.08782 R12 2.10427 -0.00067 -0.00097 -0.00189 -0.00286 2.10141 R13 2.58299 -0.00003 -0.00450 0.00207 -0.00248 2.58051 R14 2.05729 0.00056 0.00214 0.00105 0.00319 2.06048 R15 4.18480 0.01845 0.00000 0.00000 0.00000 4.18480 R16 2.05866 -0.00148 0.00184 -0.00569 -0.00385 2.05482 R17 2.66995 -0.00165 0.00393 -0.00511 -0.00106 2.66888 R18 2.59534 0.00212 -0.00778 0.02263 0.01478 2.61012 R19 2.02387 0.00023 -0.00095 0.00156 0.00061 2.02448 R20 2.75762 -0.00093 -0.00330 -0.00235 -0.00569 2.75193 R21 2.06062 0.00262 -0.00088 0.00918 0.00831 2.06892 R22 2.06870 0.00164 -0.00040 0.00543 0.00503 2.07373 R23 2.75121 -0.00015 -0.00343 -0.00029 -0.00388 2.74733 R24 2.67388 -0.00218 0.00306 -0.00610 -0.00307 2.67081 R25 2.02643 -0.00044 -0.00011 -0.00088 -0.00100 2.02544 A1 2.06967 0.00039 -0.00191 -0.00247 -0.00432 2.06535 A2 2.11504 0.00032 0.00807 0.00277 0.01064 2.12568 A3 2.08168 -0.00063 -0.00782 -0.00070 -0.00866 2.07302 A4 2.11872 -0.00128 0.00267 -0.00588 -0.00326 2.11546 A5 2.10244 0.00051 0.00609 0.00079 0.00671 2.10915 A6 1.69560 -0.00004 -0.00247 -0.00554 -0.00799 1.68761 A7 2.02368 0.00051 -0.00747 -0.00359 -0.01122 2.01246 A8 1.59280 0.00156 -0.00147 0.02374 0.02207 1.61487 A9 1.68046 -0.00065 -0.00069 0.01182 0.01143 1.69189 A10 1.97265 0.00065 0.00099 0.00199 0.00289 1.97554 A11 1.94538 -0.00030 -0.00030 -0.00022 -0.00047 1.94490 A12 1.87532 -0.00019 -0.00195 -0.00089 -0.00285 1.87246 A13 1.92836 -0.00001 0.00188 -0.00234 -0.00053 1.92783 A14 1.90292 -0.00041 0.00145 -0.00136 0.00022 1.90314 A15 1.83261 0.00021 -0.00235 0.00289 0.00051 1.83312 A16 1.97887 0.00067 -0.00086 -0.00099 -0.00186 1.97701 A17 1.92721 -0.00007 0.00134 -0.00214 -0.00084 1.92637 A18 1.90072 -0.00042 0.00253 -0.00056 0.00202 1.90274 A19 1.94317 -0.00013 -0.00028 0.00009 -0.00021 1.94296 A20 1.87032 -0.00023 -0.00077 0.00245 0.00171 1.87202 A21 1.83662 0.00013 -0.00202 0.00148 -0.00055 1.83607 A22 2.12106 -0.00108 0.00378 -0.00480 -0.00114 2.11992 A23 2.01161 0.00072 -0.00638 0.00186 -0.00460 2.00701 A24 1.62426 0.00104 -0.00614 0.01064 0.00428 1.62854 A25 2.11213 0.00011 0.00453 -0.00539 -0.00103 2.11110 A26 1.66822 0.00015 0.00101 0.00330 0.00445 1.67267 A27 1.67761 -0.00032 -0.00135 0.01474 0.01340 1.69102 A28 2.06719 0.00033 -0.00049 -0.00038 -0.00090 2.06629 A29 2.08239 -0.00056 -0.00805 -0.00207 -0.01024 2.07214 A30 2.11749 0.00027 0.00711 0.00041 0.00732 2.12481 A31 1.77451 0.00101 -0.00150 -0.00178 -0.00300 1.77152 A32 1.86853 -0.00078 0.00057 0.00236 0.00261 1.87114 A33 1.46105 -0.00044 -0.02199 -0.00888 -0.03010 1.43095 A34 1.91564 -0.00015 0.00140 -0.00322 -0.00208 1.91357 A35 1.95206 -0.00008 -0.00166 0.00101 -0.00154 1.95051 A36 2.33230 0.00044 0.01194 0.00612 0.01723 2.34954 A37 1.86108 -0.00004 -0.00057 0.00266 0.00166 1.86274 A38 1.88810 0.00002 -0.00056 -0.00042 -0.00085 1.88725 A39 1.88247 0.00053 -0.00018 0.00707 0.00699 1.88947 A40 1.85334 0.00050 0.00351 0.00392 0.00676 1.86010 A41 2.05095 -0.00106 -0.00174 -0.01153 -0.01328 2.03766 A42 1.88377 0.00034 -0.00176 0.00279 0.00112 1.88489 A43 1.89582 -0.00018 0.00135 -0.00040 0.00107 1.89689 A44 1.89594 -0.00157 0.00241 -0.00795 -0.00577 1.89017 A45 1.71438 0.00175 0.00085 0.00945 0.01065 1.72502 A46 1.49467 -0.00045 -0.02898 -0.01070 -0.03847 1.45620 A47 1.91676 -0.00019 0.00111 -0.00237 -0.00172 1.91504 A48 2.31687 0.00077 0.01468 0.01025 0.02364 2.34051 A49 1.96007 -0.00028 -0.00209 -0.00254 -0.00554 1.95453 A50 1.85913 0.00001 0.00088 0.00296 0.00309 1.86222 D1 -0.54736 -0.00006 0.00216 -0.00766 -0.00557 -0.55293 D2 2.90009 0.00086 -0.00137 0.02669 0.02520 2.92529 D3 1.12615 0.00153 -0.00058 0.01593 0.01498 1.14113 D4 2.79157 -0.00045 0.01377 -0.00527 0.00870 2.80027 D5 -0.04416 0.00047 0.01023 0.02908 0.03947 -0.00470 D6 -1.81810 0.00114 0.01102 0.01832 0.02925 -1.78885 D7 0.00574 -0.00011 0.00264 -0.00813 -0.00546 0.00028 D8 -2.94652 -0.00038 0.01127 0.00363 0.01461 -2.93190 D9 2.95384 0.00037 -0.00732 -0.01006 -0.01708 2.93677 D10 0.00158 0.00010 0.00130 0.00169 0.00300 0.00458 D11 0.52369 0.00018 -0.00190 0.01482 0.01294 0.53663 D12 2.70794 0.00043 0.00113 0.01306 0.01411 2.72205 D13 -1.57640 0.00041 -0.00300 0.01589 0.01283 -1.56357 D14 -2.91072 -0.00068 0.00380 -0.01731 -0.01332 -2.92404 D15 -0.72646 -0.00043 0.00683 -0.01906 -0.01215 -0.73861 D16 1.27238 -0.00045 0.00270 -0.01623 -0.01343 1.25895 D17 -1.20708 -0.00059 0.00156 0.00729 0.00907 -1.19802 D18 0.97717 -0.00034 0.00459 0.00554 0.01023 0.98741 D19 2.97601 -0.00035 0.00046 0.00836 0.00896 2.98497 D20 -0.92687 -0.00011 -0.01138 -0.02449 -0.03560 -0.96247 D21 1.06673 -0.00004 -0.00907 -0.02546 -0.03469 1.03204 D22 3.02036 -0.00042 -0.01542 -0.02959 -0.04551 2.97484 D23 1.20004 -0.00116 -0.00919 -0.02719 -0.03621 1.16383 D24 -3.08955 -0.00109 -0.00688 -0.02815 -0.03531 -3.12485 D25 -1.13592 -0.00147 -0.01323 -0.03228 -0.04612 -1.18204 D26 -3.05370 -0.00048 -0.01699 -0.02671 -0.04328 -3.09698 D27 -1.06010 -0.00042 -0.01468 -0.02767 -0.04237 -1.10248 D28 0.89352 -0.00080 -0.02103 -0.03180 -0.05319 0.84033 D29 -0.01128 -0.00019 -0.00124 -0.00532 -0.00652 -0.01780 D30 2.18307 0.00009 -0.00120 -0.00767 -0.00889 2.17417 D31 -2.09169 -0.00004 -0.00146 -0.00740 -0.00887 -2.10056 D32 -2.20471 -0.00028 -0.00306 -0.00470 -0.00768 -2.21239 D33 -0.01037 0.00000 -0.00302 -0.00705 -0.01005 -0.02042 D34 1.99807 -0.00013 -0.00328 -0.00677 -0.01003 1.98804 D35 2.07298 -0.00029 -0.00209 -0.00610 -0.00812 2.06485 D36 -2.01586 -0.00001 -0.00204 -0.00845 -0.01050 -2.02636 D37 -0.00743 -0.00014 -0.00231 -0.00818 -0.01048 -0.01790 D38 -0.50267 -0.00013 0.00535 -0.01057 -0.00528 -0.50796 D39 2.93036 0.00078 -0.00218 0.02109 0.01887 2.94924 D40 1.21577 0.00055 0.00333 -0.00069 0.00249 1.21827 D41 -2.68848 -0.00045 0.00445 -0.00700 -0.00253 -2.69101 D42 0.74456 0.00046 -0.00308 0.02466 0.02162 0.76618 D43 -0.97003 0.00023 0.00244 0.00288 0.00524 -0.96479 D44 1.59509 -0.00040 0.00746 -0.01021 -0.00274 1.59235 D45 -1.25506 0.00051 -0.00007 0.02145 0.02141 -1.23365 D46 -2.96965 0.00028 0.00545 -0.00033 0.00503 -2.96462 D47 0.53125 0.00016 -0.00639 0.01808 0.01173 0.54298 D48 -2.80365 0.00035 -0.01659 0.00579 -0.01100 -2.81465 D49 -2.91841 -0.00071 -0.00041 -0.01419 -0.01444 -2.93285 D50 0.02987 -0.00053 -0.01061 -0.02648 -0.03717 -0.00729 D51 -1.16281 -0.00098 -0.00044 0.00422 0.00406 -1.15875 D52 1.78547 -0.00079 -0.01064 -0.00807 -0.01867 1.76680 D53 -3.07005 0.00082 -0.01271 -0.01051 -0.02298 -3.09303 D54 -1.06088 0.00081 -0.01159 -0.01398 -0.02563 -1.08651 D55 1.27463 0.00103 -0.00662 -0.01002 -0.01641 1.25822 D56 -0.93902 -0.00010 -0.00968 -0.01337 -0.02291 -0.96193 D57 1.07015 -0.00011 -0.00856 -0.01685 -0.02556 1.04459 D58 -2.87753 0.00011 -0.00358 -0.01289 -0.01634 -2.89387 D59 1.19177 -0.00002 -0.00510 -0.01557 -0.02054 1.17123 D60 -3.08224 -0.00003 -0.00398 -0.01904 -0.02319 -3.10543 D61 -0.74674 0.00019 0.00099 -0.01509 -0.01397 -0.76070 D62 1.88062 -0.00008 0.00906 0.00108 0.00965 1.89026 D63 -0.09352 0.00037 0.00859 0.00049 0.00892 -0.08460 D64 -2.86946 -0.00018 -0.01609 -0.00915 -0.02469 -2.89415 D65 -0.07772 0.00052 0.01085 0.02171 0.03256 -0.04516 D66 -1.93442 -0.00068 0.00825 0.01564 0.02378 -1.91065 D67 1.69677 -0.00133 -0.02022 0.00348 -0.01776 1.67901 D68 1.83477 0.00124 0.01003 0.01935 0.02943 1.86420 D69 -0.02194 0.00004 0.00743 0.01327 0.02065 -0.00129 D70 -2.67393 -0.00061 -0.02104 0.00112 -0.02089 -2.69482 D71 -1.78317 0.00174 0.03610 0.02953 0.06644 -1.71673 D72 2.64331 0.00055 0.03350 0.02346 0.05765 2.70097 D73 -0.00868 -0.00010 0.00503 0.01130 0.01611 0.00743 D74 2.18650 0.00005 -0.02084 -0.00803 -0.02893 2.15757 D75 -1.86149 -0.00090 -0.02352 -0.01794 -0.04137 -1.90286 D76 0.16812 -0.00061 -0.02031 -0.01303 -0.03324 0.13488 D77 -0.18055 0.00060 0.02450 0.02054 0.04502 -0.13552 D78 -2.20185 0.00017 0.02422 0.01773 0.04206 -2.15980 D79 1.84005 0.00138 0.02671 0.03057 0.05721 1.89726 D80 -1.84875 0.00052 -0.02362 -0.01630 -0.03948 -1.88823 D81 0.12834 -0.00048 -0.02024 -0.02155 -0.04158 0.08676 D82 2.88740 0.00034 0.00807 -0.00815 -0.00117 2.88622 Item Value Threshold Converged? Maximum Force 0.003419 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.127271 0.001800 NO RMS Displacement 0.024415 0.001200 NO Predicted change in Energy=-5.485854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660983 -0.702116 1.490978 2 6 0 -1.138645 -1.303925 0.361009 3 6 0 -2.193312 -0.641228 -0.492018 4 6 0 -2.116837 0.897761 -0.465000 5 6 0 -1.019818 1.424641 0.427105 6 6 0 -0.598714 0.730250 1.524928 7 1 0 -0.155055 -1.266729 2.270660 8 1 0 -1.020674 -2.376794 0.206502 9 1 0 -2.162070 -1.011268 -1.532851 10 1 0 -2.026241 1.296428 -1.491400 11 1 0 -0.815665 2.490894 0.325557 12 1 0 -0.043552 1.210335 2.327217 13 6 0 0.590224 0.716633 -0.918443 14 8 0 1.745051 1.076978 -0.189643 15 6 0 2.326415 -0.159992 0.312960 16 6 0 0.492862 -0.659621 -0.983295 17 1 0 3.361407 -0.217804 -0.039312 18 1 0 2.171467 -0.196410 1.398726 19 8 0 1.581735 -1.247529 -0.300491 20 1 0 -3.078394 1.301657 -0.079172 21 1 0 -3.183484 -0.962072 -0.101592 22 1 0 0.234402 1.525526 -1.524070 23 1 0 0.032421 -1.343364 -1.668334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366443 0.000000 3 C 2.506794 1.509684 0.000000 4 C 2.916328 2.546875 1.541125 0.000000 5 C 2.404930 2.731952 2.547487 1.508942 0.000000 6 C 1.434121 2.405016 2.914063 2.508500 1.365549 7 H 1.087499 2.148394 3.489718 4.002179 3.374905 8 H 2.140982 1.090338 2.207986 3.517840 3.807831 9 H 3.390041 2.172499 1.105097 2.187863 3.328637 10 H 3.840923 3.313772 2.186593 1.104826 2.170251 11 H 3.402565 3.808704 3.518029 2.203657 1.090360 12 H 2.176692 3.374420 3.999730 3.491803 2.146963 13 C 3.063280 2.951041 3.126291 2.750745 2.214500 14 O 3.432007 3.779897 4.307478 3.875838 2.854076 15 C 3.256713 3.649320 4.616006 4.633201 3.704237 16 C 2.730420 2.209999 2.730792 3.082952 2.936252 17 H 4.330816 4.646545 5.589198 5.606857 4.702159 18 H 2.878719 3.641467 4.777454 4.802107 3.708929 19 O 2.921750 2.800219 3.828219 4.278874 3.799732 20 H 3.510606 3.278024 2.174538 1.112020 2.123482 21 H 2.994473 2.124201 1.111672 2.174576 3.264564 22 H 3.854170 3.666685 3.413759 2.654061 2.321708 23 H 3.297463 2.343327 2.613542 3.330159 3.627661 6 7 8 9 10 6 C 0.000000 7 H 2.177355 0.000000 8 H 3.401473 2.498457 0.000000 9 H 3.850582 4.308139 2.488533 0.000000 10 H 3.384764 4.921809 4.169724 2.312062 0.000000 11 H 2.141361 4.282471 4.873458 4.187079 2.488690 12 H 1.087361 2.480217 4.280152 4.931913 4.303523 13 C 2.717319 3.828778 3.664668 3.307305 2.740498 14 O 2.924588 3.893130 4.442377 4.629317 3.995670 15 C 3.289040 3.348903 4.016037 4.927290 4.931784 16 C 3.068300 3.372921 2.579747 2.733923 3.229579 17 H 4.362134 4.336095 4.891247 5.776594 5.781713 18 H 2.923787 2.705283 4.045397 5.295062 5.310569 19 O 3.463831 3.102842 2.881808 3.948494 4.572469 20 H 3.008065 4.545792 4.224550 2.881398 1.761091 21 H 3.491498 3.858986 2.602712 1.759037 2.893372 22 H 3.259285 4.727404 4.449517 3.489768 2.272456 23 H 3.859421 3.944197 2.385791 2.223608 3.352297 11 12 13 14 15 11 H 0.000000 12 H 2.498526 0.000000 13 C 2.583034 3.343609 0.000000 14 O 2.970161 3.090545 1.412312 0.000000 15 C 4.110964 3.398790 2.301996 1.456259 0.000000 16 C 3.653913 3.839787 1.381217 2.283339 2.300396 17 H 4.991804 4.385634 3.053768 2.076455 1.094826 18 H 4.158876 2.783403 2.950127 2.079968 1.097371 19 O 4.485005 3.948101 2.285365 2.332873 1.453826 20 H 2.588056 3.874186 3.808594 4.829939 5.612678 21 H 4.208563 4.525223 4.210246 5.334411 5.583384 22 H 2.335744 3.874148 1.071309 2.064935 3.254562 23 H 4.404133 4.742529 2.262094 3.313259 3.253968 16 17 18 19 20 16 C 0.000000 17 H 3.052025 0.000000 18 H 2.950644 1.866646 0.000000 19 O 1.413329 2.072627 2.083261 0.000000 20 H 4.173478 6.616750 5.655920 5.316402 0.000000 21 H 3.792677 6.587368 5.613617 4.777903 2.266278 22 H 2.265857 3.875806 3.906408 3.316970 3.621114 23 H 1.071816 3.873338 3.911250 2.068949 4.381637 21 22 23 21 H 0.000000 22 H 4.460217 0.000000 23 H 3.597514 2.879607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584128 0.685209 1.460593 2 6 0 0.994827 1.361756 0.346692 3 6 0 2.063049 0.799990 -0.560207 4 6 0 2.077790 -0.740581 -0.598792 5 6 0 1.038181 -1.369382 0.296043 6 6 0 0.606976 -0.748469 1.433255 7 1 0 0.067265 1.185074 2.276461 8 1 0 0.809947 2.431223 0.242297 9 1 0 1.981929 1.211186 -1.582741 10 1 0 1.982947 -1.100187 -1.639142 11 1 0 0.894281 -2.440685 0.152909 12 1 0 0.102908 -1.294396 2.227128 13 6 0 -0.646534 -0.702658 -0.977229 14 8 0 -1.758033 -1.161922 -0.236775 15 6 0 -2.397149 0.015702 0.333684 16 6 0 -0.631907 0.678464 -0.984076 17 1 0 -3.442921 0.026359 0.009813 18 1 0 -2.215218 0.015370 1.415869 19 8 0 -1.734490 1.170797 -0.249623 20 1 0 3.071504 -1.102204 -0.254770 21 1 0 3.042907 1.162677 -0.180535 22 1 0 -0.260406 -1.462485 -1.626282 23 1 0 -0.231136 1.416879 -1.649595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384888 1.0804453 0.9932964 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 381.9871506286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011278 0.000586 0.002471 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926454620463E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730412 0.000628892 0.000188561 2 6 -0.015048524 -0.006034154 0.010146781 3 6 -0.000324652 -0.000320513 0.000939888 4 6 -0.000298977 0.000036734 0.000738472 5 6 -0.014190201 0.007610123 0.010404740 6 6 0.000823926 -0.001096971 0.000585264 7 1 -0.000402745 0.000184029 -0.000678650 8 1 -0.000275291 0.000151659 0.000298164 9 1 0.000327489 -0.000139148 -0.000255050 10 1 0.000229372 0.000254812 -0.000392539 11 1 -0.000168034 -0.000034679 0.000614824 12 1 -0.000529174 -0.000016416 -0.000354058 13 6 0.014817792 -0.011954159 -0.011358501 14 8 -0.001586567 -0.001481378 -0.000416085 15 6 -0.000796927 0.000829537 -0.000436310 16 6 0.016360892 0.010379788 -0.010285558 17 1 0.001040833 0.000118649 -0.000047513 18 1 0.000468061 -0.000330320 0.000362272 19 8 -0.001321714 0.001457949 -0.001000245 20 1 -0.000022426 0.000174048 0.000041352 21 1 -0.000151777 -0.000236052 0.000283730 22 1 0.000111543 -0.000578880 -0.000000483 23 1 0.000206686 0.000396451 0.000620944 ------------------------------------------------------------------- Cartesian Forces: Max 0.016360892 RMS 0.005002969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019273415 RMS 0.002271166 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.65D-04 DEPred=-5.49D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.4086D+00 7.4499D-01 Trust test= 1.03D+00 RLast= 2.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00338 0.00505 0.01122 0.01385 0.01651 Eigenvalues --- 0.01661 0.01805 0.02132 0.02250 0.02782 Eigenvalues --- 0.02843 0.03269 0.03411 0.03910 0.04555 Eigenvalues --- 0.04811 0.05216 0.06824 0.07126 0.07427 Eigenvalues --- 0.07567 0.07884 0.08088 0.08463 0.08544 Eigenvalues --- 0.10099 0.10759 0.10889 0.11083 0.11522 Eigenvalues --- 0.11714 0.12572 0.12929 0.14891 0.14927 Eigenvalues --- 0.15775 0.20016 0.20198 0.24979 0.25512 Eigenvalues --- 0.27049 0.28852 0.30182 0.33175 0.33589 Eigenvalues --- 0.33822 0.33964 0.33985 0.34038 0.34200 Eigenvalues --- 0.34278 0.34339 0.34373 0.35146 0.35221 Eigenvalues --- 0.36921 0.38720 0.41453 0.42981 0.46923 Eigenvalues --- 0.568531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.27966026D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08706 -0.08706 Iteration 1 RMS(Cart)= 0.01449112 RMS(Int)= 0.00011638 Iteration 2 RMS(Cart)= 0.00015988 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004520 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58220 0.00024 -0.00005 -0.00096 -0.00102 2.58118 R2 2.71010 -0.00004 0.00082 0.00177 0.00258 2.71267 R3 2.05507 -0.00077 -0.00039 -0.00336 -0.00375 2.05132 R4 2.85289 -0.00043 0.00028 0.00029 0.00055 2.85344 R5 2.06044 -0.00022 0.00027 -0.00002 0.00025 2.06069 R6 4.17629 0.01927 0.00000 0.00000 0.00000 4.17629 R7 2.91230 0.00093 -0.00076 0.00052 -0.00024 2.91206 R8 2.08833 0.00030 -0.00010 0.00100 0.00090 2.08923 R9 2.10076 0.00030 -0.00011 0.00106 0.00094 2.10170 R10 2.85149 0.00008 0.00019 0.00103 0.00124 2.85272 R11 2.08782 0.00048 -0.00007 0.00166 0.00158 2.08940 R12 2.10141 0.00010 -0.00025 0.00008 -0.00017 2.10124 R13 2.58051 0.00063 -0.00022 0.00129 0.00107 2.58158 R14 2.06048 -0.00012 0.00028 0.00030 0.00058 2.06106 R15 4.18480 0.01927 0.00000 0.00000 0.00000 4.18480 R16 2.05482 -0.00054 -0.00033 -0.00252 -0.00286 2.05196 R17 2.66888 -0.00129 -0.00009 -0.00406 -0.00414 2.66474 R18 2.61012 -0.00629 0.00129 -0.02050 -0.01921 2.59091 R19 2.02448 -0.00047 0.00005 -0.00149 -0.00143 2.02305 R20 2.75193 -0.00140 -0.00050 -0.00326 -0.00375 2.74818 R21 2.06892 0.00099 0.00072 0.00501 0.00573 2.07466 R22 2.07373 0.00030 0.00044 0.00204 0.00247 2.07621 R23 2.74733 -0.00059 -0.00034 -0.00094 -0.00129 2.74605 R24 2.67081 -0.00131 -0.00027 -0.00448 -0.00475 2.66606 R25 2.02544 -0.00074 -0.00009 -0.00269 -0.00278 2.02266 A1 2.06535 0.00054 -0.00038 -0.00031 -0.00071 2.06464 A2 2.12568 -0.00052 0.00093 0.00036 0.00129 2.12697 A3 2.07302 0.00005 -0.00075 -0.00070 -0.00145 2.07157 A4 2.11546 -0.00047 -0.00028 -0.00110 -0.00134 2.11412 A5 2.10915 0.00022 0.00058 0.00065 0.00122 2.11037 A6 1.68761 -0.00060 -0.00070 -0.01021 -0.01091 1.67670 A7 2.01246 0.00017 -0.00098 -0.00173 -0.00280 2.00966 A8 1.61487 0.00113 0.00192 0.01127 0.01311 1.62798 A9 1.69189 -0.00027 0.00100 0.00638 0.00747 1.69936 A10 1.97554 0.00019 0.00025 0.00124 0.00145 1.97699 A11 1.94490 -0.00025 -0.00004 -0.00259 -0.00261 1.94229 A12 1.87246 -0.00016 -0.00025 -0.00159 -0.00183 1.87063 A13 1.92783 0.00011 -0.00005 -0.00095 -0.00102 1.92681 A14 1.90314 -0.00003 0.00002 0.00208 0.00214 1.90528 A15 1.83312 0.00013 0.00004 0.00198 0.00202 1.83514 A16 1.97701 0.00020 -0.00016 -0.00078 -0.00094 1.97606 A17 1.92637 0.00012 -0.00007 -0.00029 -0.00038 1.92598 A18 1.90274 -0.00006 0.00018 0.00232 0.00252 1.90525 A19 1.94296 -0.00019 -0.00002 -0.00189 -0.00192 1.94105 A20 1.87202 -0.00014 0.00015 0.00071 0.00087 1.87289 A21 1.83607 0.00005 -0.00005 0.00015 0.00010 1.83617 A22 2.11992 -0.00054 -0.00010 -0.00115 -0.00124 2.11867 A23 2.00701 0.00026 -0.00040 0.00178 0.00134 2.00835 A24 1.62854 0.00075 0.00037 0.00128 0.00164 1.63018 A25 2.11110 0.00022 -0.00009 -0.00237 -0.00247 2.10863 A26 1.67267 -0.00048 0.00039 -0.00384 -0.00349 1.66919 A27 1.69102 -0.00005 0.00117 0.00842 0.00962 1.70064 A28 2.06629 0.00010 -0.00008 0.00048 0.00039 2.06667 A29 2.07214 0.00022 -0.00089 -0.00081 -0.00170 2.07044 A30 2.12481 -0.00025 0.00064 0.00017 0.00081 2.12562 A31 1.77152 -0.00012 -0.00026 -0.00552 -0.00575 1.76577 A32 1.87114 -0.00028 0.00023 0.00565 0.00579 1.87693 A33 1.43095 0.00023 -0.00262 -0.00746 -0.01002 1.42093 A34 1.91357 0.00060 -0.00018 0.00233 0.00212 1.91569 A35 1.95051 -0.00027 -0.00013 -0.00084 -0.00105 1.94947 A36 2.34954 -0.00030 0.00150 0.00098 0.00248 2.35201 A37 1.86274 0.00049 0.00014 0.00220 0.00225 1.86498 A38 1.88725 0.00039 -0.00007 0.00068 0.00062 1.88788 A39 1.88947 0.00073 0.00061 0.00575 0.00639 1.89586 A40 1.86010 -0.00184 0.00059 -0.00552 -0.00503 1.85507 A41 2.03766 -0.00043 -0.00116 -0.00528 -0.00644 2.03122 A42 1.88489 0.00078 0.00010 0.00423 0.00434 1.88923 A43 1.89689 0.00019 0.00009 -0.00011 0.00002 1.89691 A44 1.89017 -0.00063 -0.00050 0.00071 0.00007 1.89023 A45 1.72502 0.00059 0.00093 0.00958 0.01059 1.73561 A46 1.45620 0.00016 -0.00335 -0.01545 -0.01864 1.43756 A47 1.91504 0.00041 -0.00015 0.00202 0.00181 1.91685 A48 2.34051 -0.00018 0.00206 0.00407 0.00601 2.34652 A49 1.95453 -0.00024 -0.00048 -0.00312 -0.00356 1.95097 A50 1.86222 0.00038 0.00027 0.00212 0.00226 1.86447 D1 -0.55293 0.00006 -0.00049 -0.00089 -0.00138 -0.55432 D2 2.92529 0.00028 0.00219 0.00713 0.00933 2.93461 D3 1.14113 0.00093 0.00130 0.00588 0.00708 1.14821 D4 2.80027 -0.00031 0.00076 0.00271 0.00349 2.80376 D5 -0.00470 -0.00008 0.00344 0.01074 0.01420 0.00951 D6 -1.78885 0.00057 0.00255 0.00948 0.01196 -1.77690 D7 0.00028 -0.00002 -0.00048 -0.00151 -0.00199 -0.00171 D8 -2.93190 -0.00033 0.00127 -0.00072 0.00055 -2.93135 D9 2.93677 0.00026 -0.00149 -0.00487 -0.00638 2.93039 D10 0.00458 -0.00006 0.00026 -0.00409 -0.00384 0.00075 D11 0.53663 -0.00011 0.00113 0.00306 0.00420 0.54083 D12 2.72205 -0.00001 0.00123 0.00068 0.00188 2.72393 D13 -1.56357 -0.00008 0.00112 0.00079 0.00189 -1.56169 D14 -2.92404 -0.00031 -0.00116 -0.00411 -0.00521 -2.92924 D15 -0.73861 -0.00021 -0.00106 -0.00650 -0.00753 -0.74614 D16 1.25895 -0.00028 -0.00117 -0.00639 -0.00752 1.25143 D17 -1.19802 -0.00004 0.00079 0.00825 0.00911 -1.18890 D18 0.98741 0.00006 0.00089 0.00587 0.00679 0.99420 D19 2.98497 -0.00001 0.00078 0.00598 0.00680 2.99177 D20 -0.96247 -0.00018 -0.00310 -0.01981 -0.02285 -0.98532 D21 1.03204 0.00032 -0.00302 -0.01321 -0.01622 1.01582 D22 2.97484 0.00006 -0.00396 -0.01886 -0.02291 2.95194 D23 1.16383 -0.00054 -0.00315 -0.02034 -0.02348 1.14035 D24 -3.12485 -0.00004 -0.00307 -0.01373 -0.01684 3.14149 D25 -1.18204 -0.00030 -0.00402 -0.01938 -0.02353 -1.20558 D26 -3.09698 -0.00022 -0.00377 -0.01963 -0.02330 -3.12028 D27 -1.10248 0.00028 -0.00369 -0.01303 -0.01666 -1.11914 D28 0.84033 0.00002 -0.00463 -0.01868 -0.02335 0.81698 D29 -0.01780 -0.00005 -0.00057 -0.00213 -0.00270 -0.02049 D30 2.17417 -0.00006 -0.00077 -0.00548 -0.00626 2.16791 D31 -2.10056 0.00003 -0.00077 -0.00413 -0.00492 -2.10547 D32 -2.21239 0.00005 -0.00067 0.00112 0.00048 -2.21191 D33 -0.02042 0.00004 -0.00088 -0.00222 -0.00309 -0.02351 D34 1.98804 0.00013 -0.00087 -0.00088 -0.00174 1.98630 D35 2.06485 -0.00015 -0.00071 -0.00192 -0.00261 2.06225 D36 -2.02636 -0.00016 -0.00091 -0.00526 -0.00618 -2.03254 D37 -0.01790 -0.00007 -0.00091 -0.00392 -0.00483 -0.02274 D38 -0.50796 0.00017 -0.00046 0.00009 -0.00038 -0.50834 D39 2.94924 0.00034 0.00164 0.00639 0.00801 2.95725 D40 1.21827 0.00000 0.00022 -0.00383 -0.00366 1.21460 D41 -2.69101 0.00001 -0.00022 0.00260 0.00239 -2.68862 D42 0.76618 0.00017 0.00188 0.00890 0.01078 0.77697 D43 -0.96479 -0.00017 0.00046 -0.00132 -0.00089 -0.96568 D44 1.59235 0.00013 -0.00024 0.00300 0.00277 1.59512 D45 -1.23365 0.00029 0.00186 0.00930 0.01117 -1.22248 D46 -2.96462 -0.00005 0.00044 -0.00092 -0.00051 -2.96513 D47 0.54298 -0.00014 0.00102 0.00217 0.00320 0.54619 D48 -2.81465 0.00025 -0.00096 0.00123 0.00026 -2.81439 D49 -2.93285 -0.00032 -0.00126 -0.00375 -0.00498 -2.93783 D50 -0.00729 0.00007 -0.00324 -0.00468 -0.00792 -0.01521 D51 -1.15875 -0.00063 0.00035 0.00328 0.00368 -1.15507 D52 1.76680 -0.00024 -0.00163 0.00235 0.00073 1.76754 D53 -3.09303 -0.00010 -0.00200 -0.01591 -0.01786 -3.11089 D54 -1.08651 0.00041 -0.00223 -0.01365 -0.01590 -1.10241 D55 1.25822 0.00014 -0.00143 -0.01423 -0.01566 1.24256 D56 -0.96193 -0.00059 -0.00199 -0.01738 -0.01933 -0.98126 D57 1.04459 -0.00008 -0.00223 -0.01512 -0.01737 1.02723 D58 -2.89387 -0.00036 -0.00142 -0.01570 -0.01712 -2.91099 D59 1.17123 -0.00047 -0.00179 -0.01895 -0.02070 1.15053 D60 -3.10543 0.00004 -0.00202 -0.01669 -0.01874 -3.12417 D61 -0.76070 -0.00024 -0.00122 -0.01726 -0.01850 -0.77920 D62 1.89026 0.00010 0.00084 0.01371 0.01449 1.90475 D63 -0.08460 0.00025 0.00078 0.00910 0.00992 -0.07468 D64 -2.89415 0.00025 -0.00215 0.00330 0.00119 -2.89296 D65 -0.04516 0.00033 0.00283 0.01839 0.02125 -0.02391 D66 -1.91065 -0.00023 0.00207 0.00606 0.00814 -1.90251 D67 1.67901 -0.00018 -0.00155 -0.00168 -0.00333 1.67568 D68 1.86420 0.00032 0.00256 0.01583 0.01840 1.88260 D69 -0.00129 -0.00024 0.00180 0.00350 0.00529 0.00401 D70 -2.69482 -0.00018 -0.00182 -0.00425 -0.00617 -2.70099 D71 -1.71673 0.00041 0.00578 0.02312 0.02898 -1.68775 D72 2.70097 -0.00016 0.00502 0.01079 0.01587 2.71683 D73 0.00743 -0.00010 0.00140 0.00305 0.00440 0.01184 D74 2.15757 -0.00021 -0.00252 -0.01602 -0.01855 2.13902 D75 -1.90286 0.00000 -0.00360 -0.01833 -0.02191 -1.92476 D76 0.13488 -0.00037 -0.00289 -0.01846 -0.02133 0.11355 D77 -0.13552 0.00023 0.00392 0.02047 0.02436 -0.11116 D78 -2.15980 0.00033 0.00366 0.02041 0.02408 -2.13572 D79 1.89726 0.00021 0.00498 0.02422 0.02919 1.92645 D80 -1.88823 0.00041 -0.00344 -0.02052 -0.02392 -1.91215 D81 0.08676 0.00011 -0.00362 -0.01471 -0.01837 0.06839 D82 2.88622 0.00004 -0.00010 -0.00712 -0.00735 2.87887 Item Value Threshold Converged? Maximum Force 0.004942 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.077584 0.001800 NO RMS Displacement 0.014478 0.001200 NO Predicted change in Energy=-1.560481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668781 -0.711008 1.483966 2 6 0 -1.149356 -1.306315 0.352443 3 6 0 -2.203334 -0.635183 -0.495340 4 6 0 -2.119285 0.903249 -0.466422 5 6 0 -1.017974 1.422480 0.425987 6 6 0 -0.600994 0.722360 1.522449 7 1 0 -0.161492 -1.277720 2.258457 8 1 0 -1.044096 -2.380438 0.196546 9 1 0 -2.174351 -1.003156 -1.537474 10 1 0 -2.024005 1.302493 -1.493076 11 1 0 -0.812129 2.489494 0.332890 12 1 0 -0.043447 1.195453 2.325189 13 6 0 0.589392 0.702201 -0.916242 14 8 0 1.739258 1.079460 -0.192418 15 6 0 2.340745 -0.144876 0.311691 16 6 0 0.502375 -0.665092 -0.968434 17 1 0 3.372474 -0.197590 -0.059867 18 1 0 2.212523 -0.175546 1.402432 19 8 0 1.588853 -1.240504 -0.276429 20 1 0 -3.078233 1.314014 -0.081609 21 1 0 -3.193495 -0.954194 -0.101969 22 1 0 0.222453 1.504591 -1.522545 23 1 0 0.045440 -1.361923 -1.640203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365902 0.000000 3 C 2.505645 1.509975 0.000000 4 C 2.917842 2.548230 1.540998 0.000000 5 C 2.406871 2.732946 2.547136 1.509596 0.000000 6 C 1.435486 2.405232 2.912369 2.508692 1.366115 7 H 1.085514 2.146994 3.487889 4.001818 3.373809 8 H 2.141334 1.090469 2.206457 3.518261 3.809923 9 H 3.388391 2.171246 1.105571 2.187365 3.328077 10 H 3.841041 3.313130 2.186830 1.105664 2.170092 11 H 3.404223 3.810810 3.519236 2.205386 1.090668 12 H 2.175613 3.372478 3.996464 3.491071 2.146675 13 C 3.056330 2.943967 3.124912 2.753124 2.214499 14 O 3.437250 3.785880 4.309965 3.872271 2.846475 15 C 3.279021 3.678506 4.641159 4.647138 3.708189 16 C 2.718084 2.210000 2.746921 3.095935 2.934933 17 H 4.356461 4.673993 5.609880 5.615741 4.704967 18 H 2.931770 3.699100 4.828312 4.839522 3.734065 19 O 2.911403 2.810266 3.846429 4.287431 3.792153 20 H 3.515280 3.282544 2.176233 1.111930 2.124637 21 H 2.991406 2.123437 1.112172 2.176430 3.264997 22 H 3.839568 3.646729 3.393851 2.638322 2.311315 23 H 3.270204 2.324063 2.625995 3.345864 3.626692 6 7 8 9 10 6 C 0.000000 7 H 2.176049 0.000000 8 H 3.403192 2.499291 0.000000 9 H 3.849154 4.305355 2.486204 0.000000 10 H 3.384510 4.919396 4.168816 2.310971 0.000000 11 H 2.140652 4.280541 4.877359 4.189572 2.492342 12 H 1.085848 2.476888 4.280119 4.928976 4.302699 13 C 2.713787 3.816101 3.661864 3.306425 2.742797 14 O 2.923195 3.895631 4.457494 4.632797 3.987933 15 C 3.297251 3.366664 4.058097 4.954003 4.939950 16 C 3.057278 3.350949 2.586729 2.757346 3.244879 17 H 4.374755 4.362364 4.933221 5.796510 5.781550 18 H 2.955760 2.753818 4.113548 5.345339 5.340106 19 O 3.447351 3.080705 2.907847 3.975962 4.582554 20 H 3.009945 4.549766 4.226589 2.881982 1.761751 21 H 3.488643 3.856076 2.596767 1.761172 2.897502 22 H 3.249914 4.710058 4.433156 3.468960 2.255723 23 H 3.842458 3.905056 2.366033 2.250942 3.376887 11 12 13 14 15 11 H 0.000000 12 H 2.496931 0.000000 13 C 2.592104 3.339259 0.000000 14 O 2.962046 3.087043 1.410120 0.000000 15 C 4.108645 3.396325 2.300564 1.454273 0.000000 16 C 3.656881 3.821976 1.371053 2.274982 2.299771 17 H 4.988544 4.392900 3.047711 2.077455 1.097860 18 H 4.170715 2.796518 2.963316 2.083882 1.098680 19 O 4.477596 3.920039 2.276485 2.326352 1.453144 20 H 2.586270 3.875133 3.810826 4.824470 5.625688 21 H 4.209393 4.520496 4.209147 5.336289 5.608380 22 H 2.341587 3.869279 1.070550 2.061716 3.251511 23 H 4.411568 4.719365 2.254021 3.305368 3.249541 16 17 18 19 20 16 C 0.000000 17 H 3.046558 0.000000 18 H 2.963995 1.866626 0.000000 19 O 1.410816 2.077468 2.083669 0.000000 20 H 4.186176 6.625483 5.693264 5.324021 0.000000 21 H 3.807072 6.609551 5.665204 4.794086 2.271225 22 H 2.256750 3.867748 3.916469 3.309894 3.606541 23 H 1.070344 3.862937 3.919358 2.063188 4.398544 21 22 23 21 H 0.000000 22 H 4.442112 0.000000 23 H 3.608754 2.874384 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588304 0.710685 1.445769 2 6 0 1.008062 1.365887 0.323182 3 6 0 2.077295 0.780962 -0.568238 4 6 0 2.079588 -0.759934 -0.585770 5 6 0 1.030327 -1.366953 0.313929 6 6 0 0.601219 -0.724733 1.440735 7 1 0 0.068827 1.224378 2.248641 8 1 0 0.839598 2.436588 0.203425 9 1 0 2.003182 1.177923 -1.597421 10 1 0 1.982308 -1.132823 -1.622101 11 1 0 0.881950 -2.440574 0.191947 12 1 0 0.090034 -1.252405 2.240309 13 6 0 -0.645987 -0.698205 -0.969330 14 8 0 -1.755607 -1.161200 -0.232568 15 6 0 -2.412077 0.011613 0.322830 16 6 0 -0.636359 0.672769 -0.980491 17 1 0 -3.453667 0.017337 -0.024091 18 1 0 -2.259908 0.016605 1.410911 19 8 0 -1.736408 1.165028 -0.247024 20 1 0 3.068745 -1.127473 -0.235237 21 1 0 3.057251 1.143209 -0.186939 22 1 0 -0.249512 -1.460057 -1.608445 23 1 0 -0.234930 1.414117 -1.639956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9485209 1.0775720 0.9896518 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 381.9969355318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005760 0.000719 0.001235 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) = -0.937337118779E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509277 0.001510949 -0.000472053 2 6 -0.016599376 -0.006300689 0.011539291 3 6 0.000183038 -0.000514306 0.000382572 4 6 0.000420467 0.000214200 0.000470154 5 6 -0.015409530 0.007288009 0.012574848 6 6 0.000359805 -0.001182614 -0.000736468 7 1 -0.000045247 -0.000380360 0.000084586 8 1 0.000101353 0.000259364 0.000212016 9 1 0.000182331 -0.000031079 -0.000080071 10 1 0.000081447 0.000108124 -0.000089167 11 1 0.000006339 -0.000316250 0.000203014 12 1 -0.000198714 0.000380037 0.000140198 13 6 0.014248507 -0.002610943 -0.012350351 14 8 0.000682378 0.001029016 0.000989848 15 6 0.000456103 0.000313227 0.000276423 16 6 0.014437811 0.001533745 -0.012042375 17 1 -0.000335371 0.000022888 0.000129765 18 1 0.000087051 -0.000030720 -0.000440923 19 8 0.000941962 -0.001161794 0.000122951 20 1 0.000068336 0.000019356 0.000071745 21 1 0.000057570 0.000006591 0.000069335 22 1 0.000066452 0.000189391 -0.000647336 23 1 -0.000301990 -0.000346142 -0.000408002 ------------------------------------------------------------------- Cartesian Forces: Max 0.016599376 RMS 0.004857412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019833814 RMS 0.002302516 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.09D-04 DEPred=-1.56D-04 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4086D+00 3.9048D-01 Trust test= 6.97D-01 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00333 0.00484 0.01012 0.01376 0.01654 Eigenvalues --- 0.01662 0.01809 0.02122 0.02338 0.02690 Eigenvalues --- 0.02856 0.03265 0.03416 0.03930 0.04608 Eigenvalues --- 0.04795 0.05232 0.06824 0.07093 0.07373 Eigenvalues --- 0.07574 0.07867 0.08088 0.08465 0.08536 Eigenvalues --- 0.09896 0.10666 0.10846 0.11067 0.11496 Eigenvalues --- 0.11638 0.12338 0.12899 0.14918 0.14955 Eigenvalues --- 0.15779 0.19940 0.20262 0.24936 0.25492 Eigenvalues --- 0.27963 0.28927 0.32731 0.33192 0.33789 Eigenvalues --- 0.33881 0.33975 0.33994 0.34076 0.34199 Eigenvalues --- 0.34336 0.34371 0.34858 0.35137 0.35216 Eigenvalues --- 0.38216 0.38731 0.42940 0.46917 0.49779 Eigenvalues --- 0.575591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.25989320D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74496 0.34906 -0.09401 Iteration 1 RMS(Cart)= 0.00340132 RMS(Int)= 0.00002104 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58118 0.00056 0.00021 0.00078 0.00099 2.58217 R2 2.71267 0.00027 0.00023 -0.00184 -0.00160 2.71107 R3 2.05132 0.00024 0.00053 -0.00052 0.00001 2.05134 R4 2.85344 -0.00031 0.00016 -0.00182 -0.00166 2.85178 R5 2.06069 -0.00028 0.00022 -0.00085 -0.00063 2.06006 R6 4.17629 0.01979 0.00000 0.00000 0.00000 4.17629 R7 2.91206 0.00146 -0.00076 0.00232 0.00156 2.91363 R8 2.08923 0.00009 -0.00034 0.00064 0.00029 2.08952 R9 2.10170 -0.00003 -0.00036 0.00035 -0.00002 2.10168 R10 2.85272 -0.00009 -0.00011 -0.00130 -0.00141 2.85131 R11 2.08940 0.00013 -0.00048 0.00096 0.00048 2.08988 R12 2.10124 -0.00003 -0.00023 0.00008 -0.00015 2.10110 R13 2.58158 0.00002 -0.00051 0.00089 0.00038 2.58197 R14 2.06106 -0.00033 0.00015 -0.00083 -0.00067 2.06039 R15 4.18480 0.01983 0.00000 0.00000 0.00000 4.18480 R16 2.05196 0.00017 0.00037 -0.00036 0.00001 2.05197 R17 2.66474 0.00099 0.00096 0.00013 0.00109 2.66583 R18 2.59091 0.00255 0.00629 0.00272 0.00900 2.59992 R19 2.02305 0.00049 0.00042 0.00047 0.00089 2.02394 R20 2.74818 0.00064 0.00042 -0.00023 0.00020 2.74838 R21 2.07466 -0.00036 -0.00068 0.00060 -0.00009 2.07457 R22 2.07621 -0.00045 -0.00016 -0.00053 -0.00068 2.07552 R23 2.74605 0.00106 -0.00004 0.00126 0.00121 2.74726 R24 2.66606 0.00104 0.00092 0.00017 0.00109 2.66715 R25 2.02266 0.00061 0.00062 0.00036 0.00097 2.02363 A1 2.06464 0.00076 -0.00023 0.00142 0.00120 2.06584 A2 2.12697 -0.00067 0.00067 -0.00253 -0.00187 2.12510 A3 2.07157 0.00003 -0.00044 0.00198 0.00153 2.07310 A4 2.11412 -0.00094 0.00004 -0.00049 -0.00046 2.11366 A5 2.11037 0.00033 0.00032 -0.00102 -0.00071 2.10966 A6 1.67670 0.00015 0.00203 -0.00531 -0.00330 1.67340 A7 2.00966 0.00059 -0.00034 0.00156 0.00119 2.01085 A8 1.62798 0.00081 -0.00127 0.00362 0.00235 1.63033 A9 1.69936 -0.00090 -0.00083 0.00191 0.00112 1.70047 A10 1.97699 0.00030 -0.00010 0.00062 0.00051 1.97751 A11 1.94229 -0.00022 0.00062 -0.00218 -0.00155 1.94074 A12 1.87063 -0.00008 0.00020 -0.00072 -0.00053 1.87010 A13 1.92681 0.00041 0.00021 -0.00036 -0.00016 1.92665 A14 1.90528 -0.00057 -0.00053 0.00111 0.00060 1.90587 A15 1.83514 0.00011 -0.00047 0.00168 0.00121 1.83635 A16 1.97606 0.00056 0.00006 0.00072 0.00078 1.97685 A17 1.92598 0.00030 0.00002 0.00022 0.00023 1.92621 A18 1.90525 -0.00057 -0.00045 0.00109 0.00064 1.90589 A19 1.94105 -0.00025 0.00047 -0.00187 -0.00141 1.93964 A20 1.87289 -0.00022 -0.00006 -0.00049 -0.00055 1.87234 A21 1.83617 0.00011 -0.00008 0.00036 0.00028 1.83645 A22 2.11867 -0.00089 0.00021 -0.00106 -0.00085 2.11782 A23 2.00835 0.00052 -0.00077 0.00233 0.00155 2.00990 A24 1.63018 0.00057 -0.00002 0.00070 0.00066 1.63084 A25 2.10863 0.00034 0.00053 -0.00148 -0.00097 2.10766 A26 1.66919 0.00029 0.00131 -0.00349 -0.00217 1.66702 A27 1.70064 -0.00079 -0.00119 0.00369 0.00251 1.70314 A28 2.06667 0.00057 -0.00018 0.00104 0.00085 2.06752 A29 2.07044 0.00015 -0.00053 0.00257 0.00202 2.07246 A30 2.12562 -0.00058 0.00048 -0.00198 -0.00152 2.12409 A31 1.76577 0.00049 0.00118 -0.00281 -0.00159 1.76417 A32 1.87693 -0.00129 -0.00123 0.00213 0.00087 1.87779 A33 1.42093 0.00084 -0.00028 0.00405 0.00381 1.42475 A34 1.91569 0.00007 -0.00074 0.00008 -0.00068 1.91501 A35 1.94947 0.00004 0.00012 0.00087 0.00096 1.95043 A36 2.35201 -0.00007 0.00099 -0.00265 -0.00170 2.35032 A37 1.86498 -0.00039 -0.00042 0.00055 0.00010 1.86508 A38 1.88788 -0.00010 -0.00024 -0.00013 -0.00036 1.88752 A39 1.89586 -0.00028 -0.00097 0.00156 0.00059 1.89645 A40 1.85507 0.00095 0.00192 0.00047 0.00235 1.85742 A41 2.03122 -0.00001 0.00039 -0.00216 -0.00176 2.02946 A42 1.88923 -0.00004 -0.00100 0.00136 0.00037 1.88960 A43 1.89691 -0.00041 0.00010 -0.00089 -0.00080 1.89611 A44 1.89023 -0.00152 -0.00056 -0.00155 -0.00213 1.88810 A45 1.73561 0.00106 -0.00170 0.00782 0.00615 1.74176 A46 1.43756 0.00074 0.00114 -0.00075 0.00047 1.43803 A47 1.91685 -0.00020 -0.00062 -0.00056 -0.00121 1.91564 A48 2.34652 0.00006 0.00069 -0.00134 -0.00072 2.34580 A49 1.95097 0.00016 0.00039 0.00030 0.00065 1.95162 A50 1.86447 -0.00038 -0.00028 0.00036 0.00002 1.86450 D1 -0.55432 0.00049 -0.00017 0.00295 0.00277 -0.55155 D2 2.93461 0.00047 -0.00001 0.00248 0.00247 2.93709 D3 1.14821 0.00137 -0.00040 0.00383 0.00341 1.15162 D4 2.80376 -0.00020 -0.00007 -0.00201 -0.00207 2.80169 D5 0.00951 -0.00022 0.00009 -0.00248 -0.00237 0.00714 D6 -1.77690 0.00068 -0.00030 -0.00113 -0.00143 -1.77833 D7 -0.00171 -0.00001 -0.00001 -0.00008 -0.00007 -0.00178 D8 -2.93135 -0.00062 0.00123 -0.00813 -0.00691 -2.93826 D9 2.93039 0.00057 0.00002 0.00415 0.00420 2.93459 D10 0.00075 -0.00005 0.00126 -0.00390 -0.00264 -0.00189 D11 0.54083 -0.00063 0.00014 -0.00402 -0.00388 0.53696 D12 2.72393 -0.00001 0.00085 -0.00576 -0.00492 2.71901 D13 -1.56169 -0.00004 0.00072 -0.00529 -0.00457 -1.56626 D14 -2.92924 -0.00064 0.00008 -0.00404 -0.00393 -2.93317 D15 -0.74614 -0.00002 0.00078 -0.00577 -0.00498 -0.75112 D16 1.25143 -0.00005 0.00066 -0.00530 -0.00463 1.24679 D17 -1.18890 -0.00116 -0.00147 0.00007 -0.00138 -1.19028 D18 0.99420 -0.00055 -0.00077 -0.00167 -0.00242 0.99178 D19 2.99177 -0.00058 -0.00089 -0.00120 -0.00208 2.98969 D20 -0.98532 0.00035 0.00248 -0.00671 -0.00420 -0.98952 D21 1.01582 0.00009 0.00087 -0.00441 -0.00355 1.01227 D22 2.95194 0.00026 0.00156 -0.00483 -0.00330 2.94863 D23 1.14035 -0.00045 0.00258 -0.00733 -0.00473 1.13562 D24 3.14149 -0.00072 0.00098 -0.00504 -0.00408 3.13741 D25 -1.20558 -0.00055 0.00167 -0.00545 -0.00383 -1.20941 D26 -3.12028 0.00017 0.00187 -0.00489 -0.00297 -3.12325 D27 -1.11914 -0.00010 0.00027 -0.00259 -0.00232 -1.12146 D28 0.81698 0.00007 0.00096 -0.00301 -0.00207 0.81491 D29 -0.02049 -0.00003 0.00007 0.00177 0.00186 -0.01863 D30 2.16791 0.00030 0.00076 0.00001 0.00077 2.16868 D31 -2.10547 0.00028 0.00042 0.00119 0.00161 -2.10387 D32 -2.21191 -0.00030 -0.00084 0.00448 0.00365 -2.20826 D33 -0.02351 0.00003 -0.00016 0.00272 0.00256 -0.02095 D34 1.98630 0.00001 -0.00050 0.00389 0.00339 1.98969 D35 2.06225 -0.00034 -0.00010 0.00202 0.00193 2.06418 D36 -2.03254 -0.00001 0.00059 0.00025 0.00084 -2.03169 D37 -0.02274 -0.00002 0.00025 0.00143 0.00168 -0.02106 D38 -0.50834 0.00054 -0.00040 0.00109 0.00068 -0.50766 D39 2.95725 0.00057 -0.00027 0.00202 0.00174 2.95899 D40 1.21460 0.00110 0.00117 -0.00275 -0.00160 1.21301 D41 -2.68862 -0.00010 -0.00085 0.00173 0.00088 -2.68774 D42 0.77697 -0.00007 -0.00072 0.00266 0.00194 0.77891 D43 -0.96568 0.00046 0.00072 -0.00211 -0.00139 -0.96708 D44 1.59512 0.00002 -0.00097 0.00255 0.00159 1.59671 D45 -1.22248 0.00006 -0.00084 0.00349 0.00265 -1.21983 D46 -2.96513 0.00058 0.00060 -0.00129 -0.00069 -2.96581 D47 0.54619 -0.00053 0.00029 -0.00200 -0.00171 0.54447 D48 -2.81439 0.00021 -0.00110 0.00691 0.00580 -2.80859 D49 -2.93783 -0.00055 -0.00009 -0.00228 -0.00237 -2.94020 D50 -0.01521 0.00018 -0.00147 0.00663 0.00514 -0.01007 D51 -1.15507 -0.00122 -0.00056 -0.00045 -0.00098 -1.15606 D52 1.76754 -0.00049 -0.00194 0.00846 0.00653 1.77407 D53 -3.11089 0.00056 0.00239 -0.00372 -0.00132 -3.11221 D54 -1.10241 0.00039 0.00165 -0.00409 -0.00245 -1.10486 D55 1.24256 0.00043 0.00245 -0.00548 -0.00302 1.23954 D56 -0.98126 -0.00021 0.00278 -0.00514 -0.00237 -0.98362 D57 1.02723 -0.00039 0.00203 -0.00551 -0.00350 1.02372 D58 -2.91099 -0.00034 0.00283 -0.00691 -0.00407 -2.91506 D59 1.15053 0.00004 0.00335 -0.00669 -0.00333 1.14719 D60 -3.12417 -0.00013 0.00260 -0.00706 -0.00447 -3.12864 D61 -0.77920 -0.00009 0.00340 -0.00845 -0.00504 -0.78424 D62 1.90475 -0.00079 -0.00279 0.00787 0.00504 1.90980 D63 -0.07468 0.00040 -0.00169 0.00679 0.00508 -0.06960 D64 -2.89296 0.00032 -0.00262 0.01135 0.00874 -2.88422 D65 -0.02391 0.00024 -0.00236 0.00674 0.00438 -0.01953 D66 -1.90251 -0.00016 0.00016 -0.00131 -0.00116 -1.90366 D67 1.67568 -0.00022 -0.00082 0.00342 0.00254 1.67822 D68 1.88260 0.00021 -0.00193 0.00457 0.00265 1.88525 D69 0.00401 -0.00019 0.00059 -0.00348 -0.00289 0.00112 D70 -2.70099 -0.00025 -0.00039 0.00125 0.00081 -2.70018 D71 -1.68775 0.00035 -0.00114 -0.00029 -0.00140 -1.68915 D72 2.71683 -0.00005 0.00137 -0.00834 -0.00694 2.70990 D73 0.01184 -0.00011 0.00039 -0.00361 -0.00324 0.00860 D74 2.13902 0.00001 0.00201 -0.00561 -0.00360 2.13542 D75 -1.92476 -0.00026 0.00170 -0.00734 -0.00565 -1.93041 D76 0.11355 -0.00038 0.00231 -0.00736 -0.00506 0.10850 D77 -0.11116 0.00027 -0.00198 0.00534 0.00337 -0.10779 D78 -2.13572 -0.00008 -0.00219 0.00459 0.00241 -2.13331 D79 1.92645 0.00023 -0.00206 0.00696 0.00490 1.93135 D80 -1.91215 0.00117 0.00239 -0.00305 -0.00061 -1.91277 D81 0.06839 -0.00010 0.00078 -0.00133 -0.00054 0.06785 D82 2.87887 -0.00006 0.00176 -0.00531 -0.00360 2.87528 Item Value Threshold Converged? Maximum Force 0.003954 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.017211 0.001800 NO RMS Displacement 0.003402 0.001200 NO Predicted change in Energy=-4.661203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669836 -0.711279 1.482123 2 6 0 -1.152926 -1.307245 0.351386 3 6 0 -2.204848 -0.634314 -0.495957 4 6 0 -2.119978 0.904866 -0.465227 5 6 0 -1.018458 1.423329 0.426109 6 6 0 -0.600573 0.721155 1.521164 7 1 0 -0.165667 -1.280202 2.257039 8 1 0 -1.050244 -2.381606 0.197753 9 1 0 -2.173195 -1.001131 -1.538586 10 1 0 -2.024275 1.305579 -1.491542 11 1 0 -0.812827 2.490277 0.336022 12 1 0 -0.047110 1.195432 2.326035 13 6 0 0.588828 0.701658 -0.915469 14 8 0 1.737908 1.081282 -0.190510 15 6 0 2.344075 -0.142232 0.310278 16 6 0 0.503763 -0.670614 -0.965498 17 1 0 3.374641 -0.191620 -0.064811 18 1 0 2.221630 -0.174024 1.401287 19 8 0 1.593414 -1.241738 -0.273755 20 1 0 -3.078153 1.316270 -0.079397 21 1 0 -3.195405 -0.953874 -0.104058 22 1 0 0.222979 1.501426 -1.526707 23 1 0 0.048796 -1.369144 -1.637657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366425 0.000000 3 C 2.504992 1.509095 0.000000 4 C 2.916677 2.548623 1.541824 0.000000 5 C 2.406918 2.734904 2.547867 1.508850 0.000000 6 C 1.434638 2.405802 2.912005 2.507606 1.366317 7 H 1.085521 2.146375 3.486319 4.000573 3.374706 8 H 2.141100 1.090137 2.206213 3.519200 3.811915 9 H 3.386560 2.169482 1.105727 2.188094 3.327380 10 H 3.839909 3.313983 2.187917 1.105918 2.168621 11 H 3.403521 3.812752 3.520367 2.205487 1.090311 12 H 2.176126 3.374235 3.995929 3.488890 2.145967 13 C 3.054353 2.945220 3.124970 2.753478 2.214499 14 O 3.436308 3.788883 4.310673 3.871676 2.845131 15 C 3.283397 3.686185 4.645951 4.650332 3.710933 16 C 2.714744 2.210000 2.749247 3.101035 2.939103 17 H 4.361289 4.681527 5.613605 5.617245 4.706207 18 H 2.942067 3.711349 4.837883 4.847415 3.741749 19 O 2.913211 2.817353 3.852938 4.293466 3.796613 20 H 3.514155 3.282515 2.177375 1.111853 2.123521 21 H 2.992210 2.122268 1.112163 2.177590 3.266692 22 H 3.840083 3.648148 3.393844 2.640468 2.315331 23 H 3.268370 2.324706 2.631039 3.353997 3.632640 6 7 8 9 10 6 C 0.000000 7 H 2.176255 0.000000 8 H 3.403050 2.497243 0.000000 9 H 3.847270 4.302885 2.486284 0.000000 10 H 3.383028 4.918592 4.171066 2.311990 0.000000 11 H 2.139956 4.280846 4.879625 4.189831 2.492209 12 H 1.085853 2.479432 4.281480 4.927518 4.300606 13 C 2.711500 3.815997 3.665016 3.304019 2.743152 14 O 2.920277 3.897525 4.462750 4.631467 3.987106 15 C 3.298884 3.373967 4.068028 4.955980 4.942185 16 C 3.056152 3.347308 2.587582 2.757494 3.251620 17 H 4.376163 4.371473 4.944146 5.797051 5.781475 18 H 2.963199 2.766790 4.126387 5.351771 5.346531 19 O 3.447936 3.082330 2.917284 3.980583 4.589063 20 H 3.009046 4.547876 4.226525 2.884186 1.762080 21 H 3.490018 3.854943 2.594461 1.762106 2.898583 22 H 3.252166 4.712243 4.435403 3.464763 2.256045 23 H 3.843069 3.901610 2.366791 2.254439 3.387199 11 12 13 14 15 11 H 0.000000 12 H 2.494615 0.000000 13 C 2.594229 3.339996 0.000000 14 O 2.961208 3.087445 1.410697 0.000000 15 C 4.110572 3.401527 2.301195 1.454378 0.000000 16 C 3.663140 3.823582 1.375816 2.278785 2.300769 17 H 4.988800 4.398686 3.046689 2.077251 1.097815 18 H 4.176269 2.806733 2.966517 2.084130 1.098319 19 O 4.482160 3.923012 2.279864 2.328998 1.453787 20 H 2.585066 3.871424 3.810972 4.823070 5.628466 21 H 4.211001 4.520690 4.209465 5.337314 5.613936 22 H 2.349570 3.874301 1.071021 2.063239 3.251949 23 H 4.419608 4.721981 2.258631 3.309369 3.250856 16 17 18 19 20 16 C 0.000000 17 H 3.046738 0.000000 18 H 2.966368 1.865258 0.000000 19 O 1.411393 2.078262 2.083370 0.000000 20 H 4.190823 6.626650 5.700974 5.329607 0.000000 21 H 3.808695 6.614233 5.676135 4.800464 2.273304 22 H 2.260874 3.864779 3.921083 3.312541 3.609219 23 H 1.070858 3.862855 3.922334 2.064536 4.406521 21 22 23 21 H 0.000000 22 H 4.442722 0.000000 23 H 3.612370 2.877989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589119 0.709257 1.444555 2 6 0 1.011507 1.366636 0.323591 3 6 0 2.078983 0.780953 -0.567944 4 6 0 2.080651 -0.760770 -0.585558 5 6 0 1.031008 -1.368175 0.312183 6 6 0 0.600621 -0.725322 1.438385 7 1 0 0.072475 1.224300 2.248399 8 1 0 0.845601 2.437784 0.207331 9 1 0 2.002399 1.177879 -1.597126 10 1 0 1.983232 -1.133897 -1.622062 11 1 0 0.883007 -2.441673 0.191866 12 1 0 0.093535 -1.255026 2.239232 13 6 0 -0.645124 -0.696598 -0.969836 14 8 0 -1.753890 -1.162922 -0.232783 15 6 0 -2.415235 0.008185 0.320701 16 6 0 -0.637763 0.679180 -0.976951 17 1 0 -3.455507 0.011118 -0.030046 18 1 0 -2.269068 0.012639 1.409241 19 8 0 -1.740902 1.166015 -0.243393 20 1 0 3.069064 -1.129384 -0.234302 21 1 0 3.059183 1.143417 -0.187503 22 1 0 -0.249843 -1.454929 -1.614641 23 1 0 -0.238347 1.422960 -1.635733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9483498 1.0766306 0.9878287 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 381.8776345389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000650 -0.000049 -0.000097 Ang= -0.08 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) = -0.942357377841E-02 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9997 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 0.000275426 0.001062204 -0.000344448 2 6 -0.015593069 -0.005783708 0.011764210 3 6 0.000051065 -0.000038037 0.000009563 4 6 0.000228051 -0.000117748 0.000015876 5 6 -0.014703386 0.006826523 0.012420865 6 6 0.000087792 -0.000947379 -0.000256001 7 1 0.000101690 -0.000272373 0.000114217 8 1 0.000091771 0.000114188 0.000129190 9 1 0.000029724 0.000074148 -0.000075317 10 1 -0.000040386 -0.000037468 -0.000059206 11 1 0.000033722 -0.000160930 0.000047745 12 1 0.000038874 0.000214702 0.000099038 13 6 0.014122626 -0.006964450 -0.012058427 14 8 0.000031818 0.000206866 0.000402643 15 6 0.000317435 0.000131700 0.000198384 16 6 0.014982577 0.005927126 -0.011532659 17 1 -0.000335391 -0.000044286 0.000019315 18 1 -0.000058954 0.000040389 -0.000292267 19 8 0.000315146 -0.000113576 -0.000161615 20 1 -0.000021841 -0.000082025 0.000030594 21 1 0.000006394 0.000121986 -0.000027343 22 1 0.000124586 -0.000196724 -0.000313286 23 1 -0.000085669 0.000038870 -0.000131071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015593069 RMS 0.004847744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019463007 RMS 0.002224430 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.02D-05 DEPred=-4.66D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4086D+00 1.0544D-01 Trust test= 1.08D+00 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00321 0.00500 0.01001 0.01379 0.01632 Eigenvalues --- 0.01662 0.01810 0.02118 0.02258 0.02644 Eigenvalues --- 0.02882 0.03088 0.03381 0.03931 0.04433 Eigenvalues --- 0.04775 0.05158 0.06916 0.07061 0.07432 Eigenvalues --- 0.07544 0.07862 0.08091 0.08526 0.08650 Eigenvalues --- 0.09652 0.10402 0.10897 0.11060 0.11514 Eigenvalues --- 0.11707 0.12321 0.12920 0.14760 0.14947 Eigenvalues --- 0.15787 0.19683 0.20440 0.25029 0.25507 Eigenvalues --- 0.28378 0.28987 0.32605 0.33642 0.33711 Eigenvalues --- 0.33927 0.33968 0.33998 0.34089 0.34167 Eigenvalues --- 0.34337 0.34368 0.34719 0.35208 0.35399 Eigenvalues --- 0.38699 0.39096 0.42890 0.46308 0.51358 Eigenvalues --- 0.617811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.99247507D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39887 -0.28995 -0.17754 0.06862 Iteration 1 RMS(Cart)= 0.00400457 RMS(Int)= 0.00001698 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001446 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58217 0.00042 0.00032 0.00020 0.00052 2.58269 R2 2.71107 0.00012 -0.00101 -0.00091 -0.00191 2.70916 R3 2.05134 0.00027 -0.00009 0.00076 0.00067 2.05201 R4 2.85178 0.00015 -0.00082 0.00020 -0.00062 2.85116 R5 2.06006 -0.00012 -0.00043 -0.00011 -0.00054 2.05952 R6 4.17629 0.01946 0.00000 0.00000 0.00000 4.17630 R7 2.91363 0.00045 0.00120 -0.00238 -0.00119 2.91244 R8 2.08952 0.00005 0.00030 0.00002 0.00032 2.08984 R9 2.10168 -0.00005 0.00019 -0.00036 -0.00018 2.10151 R10 2.85131 0.00023 -0.00057 -0.00017 -0.00075 2.85056 R11 2.08988 0.00004 0.00042 -0.00007 0.00036 2.09024 R12 2.10110 0.00000 0.00012 -0.00022 -0.00010 2.10100 R13 2.58197 0.00027 0.00044 -0.00050 -0.00006 2.58191 R14 2.06039 -0.00016 -0.00042 -0.00028 -0.00070 2.05968 R15 4.18480 0.01946 0.00000 0.00000 0.00000 4.18480 R16 2.05197 0.00019 -0.00004 0.00044 0.00040 2.05237 R17 2.66583 0.00023 0.00006 0.00027 0.00032 2.66615 R18 2.59992 -0.00171 0.00048 -0.00024 0.00025 2.60016 R19 2.02394 -0.00001 0.00016 -0.00007 0.00009 2.02403 R20 2.74838 -0.00016 0.00006 -0.00029 -0.00024 2.74814 R21 2.07457 -0.00032 0.00002 -0.00071 -0.00069 2.07388 R22 2.07552 -0.00028 -0.00035 -0.00057 -0.00092 2.07460 R23 2.74726 0.00001 0.00061 0.00002 0.00063 2.74789 R24 2.66715 0.00020 0.00013 -0.00003 0.00011 2.66726 R25 2.02363 0.00009 0.00015 0.00019 0.00034 2.02397 A1 2.06584 0.00047 0.00070 0.00030 0.00099 2.06683 A2 2.12510 -0.00040 -0.00133 -0.00078 -0.00210 2.12299 A3 2.07310 0.00001 0.00105 0.00043 0.00148 2.07458 A4 2.11366 -0.00056 -0.00010 0.00128 0.00117 2.11484 A5 2.10966 0.00022 -0.00061 -0.00092 -0.00151 2.10814 A6 1.67340 0.00012 -0.00196 -0.00308 -0.00502 1.66838 A7 2.01085 0.00033 0.00094 0.00031 0.00127 2.01212 A8 1.63033 0.00058 0.00085 0.00064 0.00150 1.63183 A9 1.70047 -0.00067 0.00047 0.00060 0.00103 1.70151 A10 1.97751 0.00022 0.00017 0.00012 0.00029 1.97779 A11 1.94074 -0.00006 -0.00087 0.00112 0.00025 1.94100 A12 1.87010 0.00001 -0.00022 0.00085 0.00064 1.87074 A13 1.92665 0.00021 -0.00014 -0.00085 -0.00098 1.92567 A14 1.90587 -0.00048 0.00046 -0.00166 -0.00122 1.90466 A15 1.83635 0.00006 0.00067 0.00043 0.00110 1.83745 A16 1.97685 0.00039 0.00034 0.00047 0.00080 1.97765 A17 1.92621 0.00013 0.00011 -0.00073 -0.00062 1.92560 A18 1.90589 -0.00047 0.00039 -0.00147 -0.00108 1.90481 A19 1.93964 -0.00009 -0.00075 0.00113 0.00038 1.94002 A20 1.87234 -0.00009 -0.00024 0.00033 0.00009 1.87243 A21 1.83645 0.00008 0.00016 0.00022 0.00038 1.83683 A22 2.11782 -0.00055 -0.00040 0.00056 0.00017 2.11799 A23 2.00990 0.00026 0.00108 0.00006 0.00114 2.01104 A24 1.63084 0.00041 0.00015 -0.00054 -0.00038 1.63046 A25 2.10766 0.00028 -0.00059 -0.00027 -0.00084 2.10682 A26 1.66702 0.00020 -0.00155 -0.00118 -0.00274 1.66428 A27 1.70314 -0.00060 0.00113 0.00072 0.00184 1.70499 A28 2.06752 0.00030 0.00044 -0.00023 0.00021 2.06774 A29 2.07246 0.00008 0.00132 0.00052 0.00184 2.07430 A30 2.12409 -0.00030 -0.00102 -0.00060 -0.00163 2.12247 A31 1.76417 0.00016 -0.00106 -0.00285 -0.00393 1.76024 A32 1.87779 -0.00092 0.00080 0.00133 0.00214 1.87994 A33 1.42475 0.00068 0.00249 0.00219 0.00468 1.42943 A34 1.91501 0.00034 0.00010 0.00042 0.00053 1.91555 A35 1.95043 -0.00011 0.00038 0.00031 0.00072 1.95115 A36 2.35032 -0.00019 -0.00159 -0.00130 -0.00290 2.34742 A37 1.86508 -0.00023 0.00017 -0.00070 -0.00051 1.86457 A38 1.88752 0.00014 -0.00002 0.00015 0.00013 1.88765 A39 1.89645 -0.00011 0.00045 -0.00038 0.00007 1.89652 A40 1.85742 -0.00009 -0.00007 0.00084 0.00079 1.85821 A41 2.02946 0.00009 -0.00049 0.00054 0.00005 2.02950 A42 1.88960 0.00006 0.00054 -0.00122 -0.00068 1.88892 A43 1.89611 -0.00010 -0.00039 0.00012 -0.00028 1.89583 A44 1.88810 -0.00110 -0.00045 -0.00142 -0.00187 1.88623 A45 1.74176 0.00052 0.00288 0.00290 0.00577 1.74753 A46 1.43803 0.00061 0.00080 -0.00122 -0.00049 1.43754 A47 1.91564 0.00018 -0.00017 0.00011 -0.00004 1.91560 A48 2.34580 -0.00010 -0.00125 -0.00018 -0.00138 2.34443 A49 1.95162 -0.00004 0.00025 0.00025 0.00051 1.95213 A50 1.86450 -0.00018 0.00004 -0.00048 -0.00040 1.86410 D1 -0.55155 0.00037 0.00134 0.00423 0.00557 -0.54597 D2 2.93709 0.00036 0.00027 0.00185 0.00213 2.93921 D3 1.15162 0.00103 0.00110 0.00331 0.00443 1.15605 D4 2.80169 -0.00009 -0.00104 0.00444 0.00340 2.80509 D5 0.00714 -0.00011 -0.00211 0.00206 -0.00005 0.00709 D6 -1.77833 0.00056 -0.00128 0.00352 0.00225 -1.77608 D7 -0.00178 -0.00001 0.00013 -0.00100 -0.00088 -0.00266 D8 -2.93826 -0.00041 -0.00370 0.00073 -0.00297 -2.94123 D9 2.93459 0.00039 0.00215 -0.00136 0.00080 2.93539 D10 -0.00189 0.00000 -0.00168 0.00038 -0.00130 -0.00319 D11 0.53696 -0.00043 -0.00198 -0.00536 -0.00733 0.52962 D12 2.71901 -0.00003 -0.00273 -0.00551 -0.00822 2.71079 D13 -1.56626 0.00003 -0.00250 -0.00394 -0.00643 -1.57269 D14 -2.93317 -0.00042 -0.00122 -0.00335 -0.00459 -2.93777 D15 -0.75112 -0.00002 -0.00197 -0.00350 -0.00548 -0.75660 D16 1.24679 0.00003 -0.00174 -0.00193 -0.00368 1.24311 D17 -1.19028 -0.00084 -0.00018 -0.00233 -0.00252 -1.19280 D18 0.99178 -0.00044 -0.00093 -0.00248 -0.00341 0.98836 D19 2.98969 -0.00038 -0.00070 -0.00091 -0.00162 2.98807 D20 -0.98952 0.00014 -0.00172 -0.00535 -0.00708 -0.99660 D21 1.01227 0.00020 -0.00080 -0.00444 -0.00523 1.00705 D22 2.94863 0.00019 -0.00069 -0.00457 -0.00521 2.94342 D23 1.13562 -0.00032 -0.00196 -0.00436 -0.00633 1.12929 D24 3.13741 -0.00026 -0.00104 -0.00345 -0.00447 3.13294 D25 -1.20941 -0.00026 -0.00093 -0.00358 -0.00446 -1.21387 D26 -3.12325 0.00003 -0.00075 -0.00386 -0.00464 -3.12789 D27 -1.12146 0.00009 0.00017 -0.00294 -0.00278 -1.12424 D28 0.81491 0.00008 0.00028 -0.00307 -0.00277 0.81214 D29 -0.01863 -0.00001 0.00089 0.00328 0.00417 -0.01446 D30 2.16868 0.00028 0.00024 0.00456 0.00480 2.17348 D31 -2.10387 0.00017 0.00071 0.00358 0.00429 -2.09958 D32 -2.20826 -0.00027 0.00203 0.00237 0.00439 -2.20387 D33 -0.02095 0.00002 0.00137 0.00365 0.00502 -0.01593 D34 1.98969 -0.00009 0.00185 0.00266 0.00452 1.99421 D35 2.06418 -0.00018 0.00104 0.00328 0.00432 2.06850 D36 -2.03169 0.00010 0.00038 0.00456 0.00495 -2.02675 D37 -0.02106 0.00000 0.00086 0.00358 0.00444 -0.01661 D38 -0.50766 0.00038 0.00059 -0.00062 -0.00002 -0.50768 D39 2.95899 0.00036 0.00027 -0.00171 -0.00144 2.95755 D40 1.21301 0.00079 -0.00121 -0.00227 -0.00347 1.20953 D41 -2.68774 -0.00003 0.00079 -0.00091 -0.00012 -2.68786 D42 0.77891 -0.00005 0.00046 -0.00200 -0.00154 0.77737 D43 -0.96708 0.00038 -0.00101 -0.00256 -0.00357 -0.97065 D44 1.59671 -0.00002 0.00112 -0.00195 -0.00082 1.59589 D45 -1.21983 -0.00005 0.00080 -0.00304 -0.00224 -1.22207 D46 -2.96581 0.00039 -0.00068 -0.00359 -0.00427 -2.97008 D47 0.54447 -0.00039 -0.00114 -0.00090 -0.00205 0.54243 D48 -2.80859 0.00007 0.00310 -0.00256 0.00054 -2.80805 D49 -2.94020 -0.00038 -0.00050 0.00032 -0.00018 -2.94038 D50 -0.01007 0.00008 0.00374 -0.00133 0.00241 -0.00767 D51 -1.15606 -0.00090 -0.00027 0.00037 0.00009 -1.15597 D52 1.77407 -0.00045 0.00396 -0.00128 0.00268 1.77674 D53 -3.11221 0.00016 -0.00089 -0.00343 -0.00433 -3.11654 D54 -1.10486 0.00027 -0.00095 -0.00374 -0.00469 -1.10955 D55 1.23954 0.00018 -0.00178 -0.00432 -0.00610 1.23344 D56 -0.98362 -0.00031 -0.00148 -0.00309 -0.00457 -0.98820 D57 1.02372 -0.00020 -0.00153 -0.00341 -0.00494 1.01878 D58 -2.91506 -0.00029 -0.00237 -0.00399 -0.00634 -2.92140 D59 1.14719 -0.00010 -0.00218 -0.00348 -0.00567 1.14152 D60 -3.12864 0.00001 -0.00223 -0.00380 -0.00603 -3.13468 D61 -0.78424 -0.00008 -0.00307 -0.00438 -0.00744 -0.79168 D62 1.90980 -0.00062 0.00293 0.00139 0.00434 1.91414 D63 -0.06960 0.00022 0.00249 0.00110 0.00360 -0.06600 D64 -2.88422 0.00016 0.00531 0.00273 0.00804 -2.87617 D65 -0.01953 0.00017 0.00183 0.00496 0.00680 -0.01273 D66 -1.90366 0.00001 -0.00121 0.00224 0.00104 -1.90262 D67 1.67822 -0.00011 0.00187 0.00163 0.00354 1.68176 D68 1.88525 0.00006 0.00104 0.00250 0.00355 1.88880 D69 0.00112 -0.00010 -0.00199 -0.00022 -0.00221 -0.00109 D70 -2.70018 -0.00023 0.00109 -0.00083 0.00029 -2.69989 D71 -1.68915 0.00020 -0.00196 0.00094 -0.00104 -1.69019 D72 2.70990 0.00004 -0.00499 -0.00179 -0.00679 2.70310 D73 0.00860 -0.00008 -0.00192 -0.00240 -0.00430 0.00430 D74 2.13542 -0.00018 -0.00147 -0.00240 -0.00387 2.13155 D75 -1.93041 -0.00005 -0.00180 -0.00188 -0.00368 -1.93410 D76 0.10850 -0.00027 -0.00206 -0.00149 -0.00355 0.10495 D77 -0.10779 0.00020 0.00091 0.00134 0.00224 -0.10555 D78 -2.13331 0.00006 0.00070 0.00133 0.00202 -2.13129 D79 1.93135 -0.00003 0.00121 0.00140 0.00261 1.93395 D80 -1.91277 0.00086 -0.00014 -0.00056 -0.00073 -1.91349 D81 0.06785 -0.00006 0.00064 -0.00076 -0.00013 0.06772 D82 2.87528 0.00001 -0.00216 -0.00040 -0.00251 2.87276 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.016666 0.001800 NO RMS Displacement 0.004007 0.001200 NO Predicted change in Energy=-1.096257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669445 -0.712103 1.479827 2 6 0 -1.157046 -1.307623 0.350460 3 6 0 -2.205950 -0.632066 -0.497950 4 6 0 -2.120506 0.906376 -0.463533 5 6 0 -1.018134 1.423227 0.427011 6 6 0 -0.598379 0.719193 1.520119 7 1 0 -0.164954 -1.283965 2.252865 8 1 0 -1.056779 -2.382192 0.198714 9 1 0 -2.171285 -0.995594 -1.541812 10 1 0 -2.026758 1.309073 -1.489456 11 1 0 -0.811131 2.489669 0.338608 12 1 0 -0.044269 1.193916 2.324567 13 6 0 0.586952 0.697614 -0.915072 14 8 0 1.734144 1.082849 -0.189751 15 6 0 2.345347 -0.137988 0.311089 16 6 0 0.505267 -0.675128 -0.961320 17 1 0 3.374633 -0.185001 -0.066739 18 1 0 2.226097 -0.168619 1.401994 19 8 0 1.597047 -1.241621 -0.269007 20 1 0 -3.078321 1.316028 -0.075109 21 1 0 -3.198040 -0.950728 -0.109476 22 1 0 0.221571 1.492606 -1.532867 23 1 0 0.052479 -1.375673 -1.633140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366700 0.000000 3 C 2.505765 1.508766 0.000000 4 C 2.915768 2.548064 1.541197 0.000000 5 C 2.406168 2.735453 2.547683 1.508452 0.000000 6 C 1.433626 2.405867 2.912522 2.507345 1.366288 7 H 1.085875 2.145682 3.486778 4.000074 3.374988 8 H 2.140204 1.089852 2.206552 3.519199 3.812457 9 H 3.386177 2.169501 1.105894 2.186951 3.325164 10 H 3.839804 3.314934 2.187056 1.106106 2.168686 11 H 3.402030 3.813034 3.520026 2.205609 1.089938 12 H 2.176543 3.375362 3.996708 3.488114 2.145161 13 C 3.049816 2.943480 3.121272 2.752780 2.214499 14 O 3.433160 3.790141 4.308162 3.868388 2.841002 15 C 3.283980 3.692744 4.648974 4.651298 3.709964 16 C 2.709338 2.210000 2.750866 3.105419 2.941311 17 H 4.361682 4.687265 5.615043 5.616502 4.703891 18 H 2.947133 3.721386 4.844338 4.850645 3.742940 19 O 2.911322 2.823673 3.858336 4.297898 3.798030 20 H 3.511955 3.279627 2.175982 1.111799 2.123202 21 H 2.996101 2.122398 1.112070 2.176068 3.267334 22 H 3.838096 3.645380 3.387941 2.640543 2.320088 23 H 3.263750 2.324275 2.634789 3.361189 3.636520 6 7 8 9 10 6 C 0.000000 7 H 2.176561 0.000000 8 H 3.402180 2.494192 0.000000 9 H 3.845770 4.302104 2.488816 0.000000 10 H 3.383159 4.918854 4.173273 2.309788 0.000000 11 H 2.139116 4.280448 4.880056 4.187250 2.492664 12 H 1.086065 2.481854 4.281702 4.926158 4.300034 13 C 2.708437 3.811540 3.664365 3.296608 2.745046 14 O 2.914887 3.895478 4.466169 4.626053 3.985574 15 C 3.295760 3.374221 4.077198 4.956681 4.944820 16 C 3.052819 3.339290 2.588384 2.757462 3.259928 17 H 4.372701 4.372294 4.953335 5.795697 5.781989 18 H 2.963077 2.772201 4.138244 5.356010 5.350778 19 O 3.444657 3.076732 2.926168 3.985083 4.596466 20 H 3.008500 4.546112 4.223557 2.884012 1.762444 21 H 3.493201 3.858927 2.594045 1.762903 2.895331 22 H 3.254414 4.710681 4.432450 3.452098 2.256226 23 H 3.841240 3.893163 2.366268 2.257859 3.398784 11 12 13 14 15 11 H 0.000000 12 H 2.492205 0.000000 13 C 2.595729 3.337666 0.000000 14 O 2.955796 3.081702 1.410868 0.000000 15 C 4.107151 3.396811 2.300794 1.454253 0.000000 16 C 3.665878 3.819996 1.375948 2.279461 2.300747 17 H 4.983852 4.394161 3.044641 2.076963 1.097449 18 H 4.173971 2.803962 2.967482 2.083708 1.097831 19 O 4.482304 3.918212 2.279983 2.329858 1.454122 20 H 2.586261 3.870249 3.810800 4.819475 5.628453 21 H 4.211229 4.524416 4.206207 5.335571 5.618413 22 H 2.358607 3.878103 1.071068 2.063914 3.251067 23 H 4.424306 4.719703 2.258274 3.309940 3.251020 16 17 18 19 20 16 C 0.000000 17 H 3.045285 0.000000 18 H 2.966995 1.864559 0.000000 19 O 1.411451 2.077780 2.083095 0.000000 20 H 4.194302 6.625237 5.702881 5.332751 0.000000 21 H 3.809997 6.617265 5.684848 4.806551 2.270175 22 H 2.259695 3.860789 3.923162 3.311386 3.611859 23 H 1.071038 3.861090 3.923472 2.065071 4.413006 21 22 23 21 H 0.000000 22 H 4.437304 0.000000 23 H 3.614970 2.875009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586906 0.709007 1.442881 2 6 0 1.015182 1.366891 0.324115 3 6 0 2.080735 0.778980 -0.567700 4 6 0 2.081767 -0.762144 -0.582658 5 6 0 1.030095 -1.368498 0.312748 6 6 0 0.596464 -0.724575 1.437057 7 1 0 0.068862 1.226509 2.244720 8 1 0 0.851937 2.438414 0.210249 9 1 0 2.002502 1.173212 -1.597973 10 1 0 1.987569 -1.136429 -1.619243 11 1 0 0.880785 -2.441526 0.193248 12 1 0 0.087794 -1.255259 2.236536 13 6 0 -0.642556 -0.691825 -0.971134 14 8 0 -1.749993 -1.164072 -0.235530 15 6 0 -2.416751 0.003749 0.318077 16 6 0 -0.638392 0.684115 -0.973426 17 1 0 -3.455274 0.004799 -0.036694 18 1 0 -2.274949 0.006104 1.406709 19 8 0 -1.744180 1.165774 -0.240329 20 1 0 3.069351 -1.129436 -0.227874 21 1 0 3.062033 1.140401 -0.189377 22 1 0 -0.247482 -1.444793 -1.622396 23 1 0 -0.240445 1.430194 -1.630788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501199 1.0767213 0.9874061 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 381.8955680737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000440 0.000414 -0.000053 Ang= -0.07 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) = -0.943876091702E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 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 -0.000020570 0.000197500 -0.000159281 2 6 -0.015035660 -0.005535064 0.011871389 3 6 0.000009986 -0.000333214 -0.000050528 4 6 0.000082550 0.000246290 -0.000167721 5 6 -0.014378990 0.006694536 0.012160339 6 6 0.000044718 -0.000337792 0.000124264 7 1 0.000065931 -0.000097064 0.000099819 8 1 -0.000000614 -0.000026674 0.000002817 9 1 0.000000693 -0.000042128 0.000014298 10 1 -0.000033218 0.000026999 0.000027186 11 1 0.000023733 0.000029345 -0.000070402 12 1 0.000081973 0.000048307 0.000079509 13 6 0.014168342 -0.006818021 -0.012172966 14 8 -0.000034805 0.000046838 0.000184423 15 6 0.000244435 -0.000030129 0.000136843 16 6 0.015040199 0.005897316 -0.011761156 17 1 -0.000132616 -0.000045601 -0.000026853 18 1 -0.000095467 0.000053345 -0.000066143 19 8 0.000092148 0.000090569 -0.000098512 20 1 -0.000065561 0.000064098 0.000031621 21 1 -0.000030417 -0.000043101 -0.000054039 22 1 0.000012902 -0.000103236 -0.000093913 23 1 -0.000039691 0.000016882 -0.000010994 ------------------------------------------------------------------- Cartesian Forces: Max 0.015040199 RMS 0.004804099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019460769 RMS 0.002218130 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.52D-05 DEPred=-1.10D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.4086D+00 1.1890D-01 Trust test= 1.39D+00 RLast= 3.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00500 0.01015 0.01395 0.01568 Eigenvalues --- 0.01663 0.01803 0.02009 0.02258 0.02565 Eigenvalues --- 0.02871 0.02898 0.03369 0.03926 0.04410 Eigenvalues --- 0.04778 0.05200 0.06794 0.07038 0.07449 Eigenvalues --- 0.07491 0.07852 0.08092 0.08537 0.08756 Eigenvalues --- 0.09880 0.10259 0.10959 0.11179 0.11519 Eigenvalues --- 0.11763 0.12460 0.13123 0.14788 0.14961 Eigenvalues --- 0.15791 0.19316 0.20359 0.25401 0.25680 Eigenvalues --- 0.28579 0.29592 0.32603 0.33415 0.33660 Eigenvalues --- 0.33868 0.33969 0.33995 0.34085 0.34288 Eigenvalues --- 0.34371 0.34380 0.34665 0.35208 0.35322 Eigenvalues --- 0.38763 0.39058 0.42882 0.45936 0.53257 Eigenvalues --- 0.600251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.57770207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17437 -0.07407 -0.06295 -0.06723 0.02988 Iteration 1 RMS(Cart)= 0.00282526 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.00037 0.00017 -0.00026 -0.00009 2.58259 R2 2.70916 0.00063 -0.00068 -0.00009 -0.00076 2.70840 R3 2.05201 0.00015 0.00011 0.00042 0.00053 2.05254 R4 2.85116 0.00026 -0.00035 -0.00006 -0.00041 2.85075 R5 2.05952 0.00003 -0.00024 0.00016 -0.00008 2.05944 R6 4.17630 0.01946 0.00000 0.00000 0.00000 4.17630 R7 2.91244 0.00102 0.00020 0.00100 0.00120 2.91364 R8 2.08984 0.00000 0.00015 -0.00007 0.00009 2.08992 R9 2.10151 0.00002 0.00004 -0.00002 0.00002 2.10153 R10 2.85056 0.00038 -0.00029 0.00027 -0.00003 2.85053 R11 2.09024 -0.00002 0.00019 -0.00014 0.00005 2.09029 R12 2.10100 0.00009 0.00005 0.00019 0.00023 2.10123 R13 2.58191 0.00060 0.00014 0.00059 0.00073 2.58264 R14 2.05968 0.00004 -0.00026 0.00018 -0.00009 2.05960 R15 4.18480 0.01939 0.00000 0.00000 0.00000 4.18480 R16 2.05237 0.00012 0.00008 0.00031 0.00038 2.05275 R17 2.66615 0.00014 0.00004 0.00033 0.00037 2.66652 R18 2.60016 -0.00163 -0.00021 0.00002 -0.00020 2.59997 R19 2.02403 -0.00003 0.00003 -0.00004 0.00000 2.02402 R20 2.74814 -0.00009 0.00001 -0.00005 -0.00004 2.74810 R21 2.07388 -0.00011 -0.00016 -0.00023 -0.00039 2.07348 R22 2.07460 -0.00006 -0.00029 -0.00007 -0.00036 2.07424 R23 2.74789 -0.00010 0.00030 -0.00009 0.00021 2.74810 R24 2.66726 0.00006 0.00004 -0.00001 0.00003 2.66729 R25 2.02397 0.00001 0.00008 0.00007 0.00015 2.02412 A1 2.06683 0.00041 0.00040 0.00013 0.00052 2.06735 A2 2.12299 -0.00023 -0.00082 -0.00010 -0.00092 2.12207 A3 2.07458 -0.00011 0.00062 -0.00018 0.00044 2.07502 A4 2.11484 -0.00050 0.00021 0.00077 0.00098 2.11582 A5 2.10814 0.00023 -0.00049 -0.00023 -0.00071 2.10743 A6 1.66838 0.00031 -0.00138 -0.00051 -0.00188 1.66650 A7 2.01212 0.00023 0.00057 -0.00052 0.00006 2.01218 A8 1.63183 0.00041 0.00033 0.00011 0.00044 1.63228 A9 1.70151 -0.00063 0.00023 0.00038 0.00059 1.70209 A10 1.97779 0.00026 0.00007 -0.00018 -0.00011 1.97769 A11 1.94100 -0.00012 -0.00019 -0.00024 -0.00044 1.94056 A12 1.87074 -0.00007 0.00007 0.00025 0.00032 1.87106 A13 1.92567 0.00023 -0.00021 0.00030 0.00009 1.92576 A14 1.90466 -0.00036 -0.00008 0.00030 0.00022 1.90488 A15 1.83745 0.00002 0.00037 -0.00044 -0.00006 1.83738 A16 1.97765 0.00028 0.00024 -0.00019 0.00004 1.97770 A17 1.92560 0.00021 -0.00007 0.00026 0.00019 1.92578 A18 1.90481 -0.00035 -0.00009 0.00023 0.00014 1.90495 A19 1.94002 -0.00011 -0.00014 0.00009 -0.00005 1.93997 A20 1.87243 -0.00009 -0.00006 -0.00014 -0.00020 1.87223 A21 1.83683 0.00003 0.00011 -0.00026 -0.00014 1.83669 A22 2.11799 -0.00056 -0.00007 0.00007 0.00000 2.11799 A23 2.01104 0.00023 0.00054 -0.00039 0.00015 2.01120 A24 1.63046 0.00034 -0.00007 -0.00047 -0.00053 1.62993 A25 2.10682 0.00031 -0.00030 0.00046 0.00017 2.10699 A26 1.66428 0.00032 -0.00096 0.00012 -0.00084 1.66344 A27 1.70499 -0.00062 0.00053 -0.00011 0.00042 1.70540 A28 2.06774 0.00029 0.00016 -0.00013 0.00003 2.06777 A29 2.07430 -0.00007 0.00077 -0.00019 0.00057 2.07488 A30 2.12247 -0.00015 -0.00062 0.00022 -0.00041 2.12206 A31 1.76024 0.00024 -0.00097 -0.00214 -0.00312 1.75713 A32 1.87994 -0.00091 0.00060 0.00073 0.00134 1.88128 A33 1.42943 0.00057 0.00172 0.00068 0.00240 1.43183 A34 1.91555 0.00023 0.00017 -0.00008 0.00010 1.91565 A35 1.95115 -0.00009 0.00023 0.00050 0.00075 1.95189 A36 2.34742 -0.00008 -0.00110 -0.00030 -0.00140 2.34602 A37 1.86457 -0.00011 -0.00004 -0.00002 -0.00006 1.86452 A38 1.88765 0.00018 0.00003 0.00031 0.00034 1.88799 A39 1.89652 -0.00011 0.00010 -0.00055 -0.00045 1.89607 A40 1.85821 -0.00023 -0.00002 -0.00003 -0.00003 1.85819 A41 2.02950 0.00008 -0.00001 0.00073 0.00071 2.03022 A42 1.88892 0.00010 0.00005 -0.00068 -0.00063 1.88829 A43 1.89583 -0.00005 -0.00016 0.00017 0.00001 1.89584 A44 1.88623 -0.00101 -0.00036 -0.00069 -0.00106 1.88518 A45 1.74753 0.00040 0.00170 0.00101 0.00271 1.75024 A46 1.43754 0.00055 0.00042 -0.00101 -0.00063 1.43691 A47 1.91560 0.00019 -0.00001 -0.00004 -0.00004 1.91556 A48 2.34443 -0.00004 -0.00079 0.00029 -0.00048 2.34395 A49 1.95213 -0.00008 0.00019 0.00016 0.00035 1.95248 A50 1.86410 -0.00005 -0.00008 0.00013 0.00008 1.86418 D1 -0.54597 0.00025 0.00136 0.00039 0.00176 -0.54421 D2 2.93921 0.00034 0.00021 0.00042 0.00063 2.93985 D3 1.15605 0.00084 0.00093 0.00034 0.00128 1.15734 D4 2.80509 -0.00012 0.00025 0.00122 0.00148 2.80656 D5 0.00709 -0.00003 -0.00090 0.00125 0.00035 0.00744 D6 -1.77608 0.00046 -0.00018 0.00118 0.00100 -1.77507 D7 -0.00266 0.00001 -0.00007 0.00088 0.00080 -0.00186 D8 -2.94123 -0.00033 -0.00163 0.00143 -0.00020 -2.94144 D9 2.93539 0.00035 0.00083 0.00008 0.00091 2.93630 D10 -0.00319 0.00001 -0.00072 0.00063 -0.00010 -0.00329 D11 0.52962 -0.00030 -0.00190 -0.00231 -0.00421 0.52542 D12 2.71079 0.00012 -0.00228 -0.00225 -0.00452 2.70627 D13 -1.57269 0.00004 -0.00189 -0.00275 -0.00464 -1.57732 D14 -2.93777 -0.00036 -0.00099 -0.00230 -0.00330 -2.94106 D15 -0.75660 0.00005 -0.00137 -0.00223 -0.00361 -0.76021 D16 1.24311 -0.00003 -0.00099 -0.00274 -0.00373 1.23938 D17 -1.19280 -0.00083 -0.00051 -0.00190 -0.00241 -1.19522 D18 0.98836 -0.00041 -0.00089 -0.00183 -0.00273 0.98563 D19 2.98807 -0.00050 -0.00050 -0.00234 -0.00285 2.98523 D20 -0.99660 0.00018 -0.00145 -0.00332 -0.00477 -1.00137 D21 1.00705 0.00021 -0.00084 -0.00315 -0.00398 1.00306 D22 2.94342 0.00018 -0.00074 -0.00320 -0.00392 2.93950 D23 1.12929 -0.00023 -0.00137 -0.00258 -0.00396 1.12533 D24 3.13294 -0.00019 -0.00076 -0.00242 -0.00317 3.12977 D25 -1.21387 -0.00023 -0.00066 -0.00247 -0.00311 -1.21698 D26 -3.12789 0.00000 -0.00068 -0.00305 -0.00374 -3.13163 D27 -1.12424 0.00003 -0.00007 -0.00288 -0.00296 -1.12720 D28 0.81214 0.00000 0.00003 -0.00293 -0.00290 0.80924 D29 -0.01446 0.00001 0.00101 0.00271 0.00371 -0.01075 D30 2.17348 0.00023 0.00095 0.00288 0.00382 2.17730 D31 -2.09958 0.00018 0.00099 0.00284 0.00384 -2.09574 D32 -2.20387 -0.00021 0.00138 0.00293 0.00431 -2.19956 D33 -0.01593 0.00001 0.00132 0.00310 0.00442 -0.01151 D34 1.99421 -0.00004 0.00136 0.00307 0.00443 1.99863 D35 2.06850 -0.00016 0.00109 0.00311 0.00420 2.07270 D36 -2.02675 0.00007 0.00103 0.00329 0.00432 -2.02243 D37 -0.01661 0.00002 0.00108 0.00325 0.00433 -0.01229 D38 -0.50768 0.00030 0.00021 -0.00148 -0.00127 -0.50895 D39 2.95755 0.00032 -0.00034 -0.00203 -0.00237 2.95518 D40 1.20953 0.00081 -0.00098 -0.00162 -0.00260 1.20694 D41 -2.68786 -0.00010 0.00023 -0.00175 -0.00151 -2.68938 D42 0.77737 -0.00008 -0.00032 -0.00230 -0.00261 0.77475 D43 -0.97065 0.00041 -0.00095 -0.00189 -0.00284 -0.97349 D44 1.59589 -0.00003 0.00020 -0.00141 -0.00120 1.59468 D45 -1.22207 -0.00001 -0.00035 -0.00196 -0.00231 -1.22437 D46 -2.97008 0.00048 -0.00098 -0.00155 -0.00253 -2.97262 D47 0.54243 -0.00029 -0.00076 -0.00039 -0.00115 0.54128 D48 -2.80805 0.00007 0.00101 -0.00100 0.00001 -2.80804 D49 -2.94038 -0.00033 -0.00002 0.00003 0.00001 -2.94037 D50 -0.00767 0.00003 0.00175 -0.00058 0.00117 -0.00650 D51 -1.15597 -0.00080 -0.00007 0.00008 0.00001 -1.15595 D52 1.77674 -0.00044 0.00171 -0.00053 0.00117 1.77791 D53 -3.11654 0.00018 -0.00087 -0.00237 -0.00324 -3.11978 D54 -1.10955 0.00022 -0.00089 -0.00313 -0.00403 -1.11358 D55 1.23344 0.00021 -0.00146 -0.00316 -0.00461 1.22883 D56 -0.98820 -0.00030 -0.00107 -0.00235 -0.00343 -0.99163 D57 1.01878 -0.00026 -0.00110 -0.00312 -0.00421 1.01457 D58 -2.92140 -0.00027 -0.00167 -0.00314 -0.00480 -2.92620 D59 1.14152 -0.00003 -0.00148 -0.00187 -0.00336 1.13816 D60 -3.13468 0.00001 -0.00151 -0.00264 -0.00415 -3.13882 D61 -0.79168 0.00000 -0.00208 -0.00266 -0.00473 -0.79641 D62 1.91414 -0.00066 0.00152 -0.00082 0.00071 1.91485 D63 -0.06600 0.00016 0.00124 -0.00060 0.00064 -0.06536 D64 -2.87617 0.00003 0.00306 -0.00083 0.00224 -2.87393 D65 -0.01273 0.00008 0.00145 0.00356 0.00502 -0.00771 D66 -1.90262 0.00002 -0.00034 0.00274 0.00241 -1.90021 D67 1.68176 -0.00017 0.00128 0.00150 0.00280 1.68456 D68 1.88880 0.00002 0.00069 0.00141 0.00211 1.89091 D69 -0.00109 -0.00004 -0.00109 0.00059 -0.00050 -0.00159 D70 -2.69989 -0.00023 0.00053 -0.00065 -0.00011 -2.70000 D71 -1.69019 0.00021 -0.00122 0.00195 0.00073 -1.68946 D72 2.70310 0.00015 -0.00301 0.00113 -0.00188 2.70122 D73 0.00430 -0.00004 -0.00139 -0.00011 -0.00149 0.00281 D74 2.13155 -0.00016 -0.00086 -0.00027 -0.00113 2.13041 D75 -1.93410 -0.00001 -0.00079 0.00048 -0.00031 -1.93441 D76 0.10495 -0.00024 -0.00093 0.00038 -0.00055 0.10440 D77 -0.10555 0.00022 0.00029 -0.00004 0.00025 -0.10530 D78 -2.13129 0.00008 0.00024 -0.00006 0.00018 -2.13111 D79 1.93395 -0.00006 0.00033 -0.00062 -0.00029 1.93366 D80 -1.91349 0.00077 0.00010 -0.00002 0.00006 -1.91343 D81 0.06772 -0.00010 0.00048 -0.00033 0.00014 0.06786 D82 2.87276 0.00004 -0.00104 0.00066 -0.00036 2.87241 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.010854 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-3.023982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669584 -0.713107 1.478883 2 6 0 -1.159091 -1.307829 0.349980 3 6 0 -2.206096 -0.631003 -0.499382 4 6 0 -2.120648 0.908006 -0.462087 5 6 0 -1.016912 1.423241 0.427678 6 6 0 -0.596231 0.717648 1.519909 7 1 0 -0.165367 -1.286757 2.251169 8 1 0 -1.060620 -2.382629 0.199004 9 1 0 -2.168631 -0.992854 -1.543778 10 1 0 -2.028669 1.312917 -1.487329 11 1 0 -0.808470 2.489369 0.339431 12 1 0 -0.040798 1.191688 2.324123 13 6 0 0.585359 0.694915 -0.916298 14 8 0 1.731668 1.083897 -0.191204 15 6 0 2.345210 -0.134791 0.311938 16 6 0 0.506023 -0.677960 -0.959510 17 1 0 3.374190 -0.181241 -0.066190 18 1 0 2.225741 -0.163175 1.402690 19 8 0 1.598806 -1.241015 -0.265940 20 1 0 -3.077868 1.317028 -0.071187 21 1 0 -3.199151 -0.950527 -0.114069 22 1 0 0.219204 1.486863 -1.537534 23 1 0 0.054474 -1.380432 -1.630276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366650 0.000000 3 C 2.506220 1.508552 0.000000 4 C 2.915640 2.548327 1.541830 0.000000 5 C 2.406169 2.735873 2.548238 1.508437 0.000000 6 C 1.433222 2.405848 2.913427 2.507666 1.366675 7 H 1.086157 2.145332 3.487136 4.000233 3.375550 8 H 2.139696 1.089809 2.206366 3.519798 3.812984 9 H 3.385539 2.169032 1.105940 2.187607 3.324246 10 H 3.840611 3.316652 2.187771 1.106134 2.168658 11 H 3.401984 3.813366 3.520466 2.205663 1.089892 12 H 2.176705 3.375708 3.997861 3.488440 2.145441 13 C 3.048655 2.942372 3.118348 2.752124 2.214498 14 O 3.432846 3.790742 4.306024 3.865832 2.837757 15 C 3.284082 3.695618 4.649608 4.650852 3.707388 16 C 2.707221 2.210001 2.751274 3.108394 2.942561 17 H 4.361449 4.689673 5.615116 5.615730 4.701068 18 H 2.948074 3.724986 4.845402 4.849322 3.739273 19 O 2.910101 2.826626 3.860555 4.300128 3.797545 20 H 3.510554 3.278561 2.176732 1.111923 2.123131 21 H 2.998762 2.122464 1.112080 2.176794 3.269623 22 H 3.837784 3.643173 3.383074 2.639425 2.322518 23 H 3.261358 2.323667 2.636426 3.366418 3.639180 6 7 8 9 10 6 C 0.000000 7 H 2.176701 0.000000 8 H 3.401788 2.492748 0.000000 9 H 3.845053 4.301287 2.489268 0.000000 10 H 3.383740 4.920017 4.175870 2.310704 0.000000 11 H 2.139525 4.281057 4.880539 4.185975 2.491982 12 H 1.086269 2.482646 4.281577 4.925500 4.300406 13 C 2.707725 3.810966 3.663936 3.290404 2.746114 14 O 2.912243 3.896657 4.468327 4.621113 3.984034 15 C 3.292100 3.375002 4.082304 4.955272 4.946113 16 C 3.051262 3.336144 2.588904 2.755776 3.266013 17 H 4.368975 4.372731 4.958223 5.793517 5.782994 18 H 2.958567 2.774842 4.144274 5.355422 5.350800 19 O 3.441483 3.074124 2.931212 3.985979 4.601405 20 H 3.008216 4.544854 4.222529 2.886311 1.762468 21 H 3.496840 3.861509 2.592729 1.762904 2.894659 22 H 3.256468 4.711171 4.430178 3.442497 2.255152 23 H 3.840446 3.888794 2.365185 2.258295 3.407939 11 12 13 14 15 11 H 0.000000 12 H 2.492448 0.000000 13 C 2.596089 3.337541 0.000000 14 O 2.951140 3.078982 1.411061 0.000000 15 C 4.102763 3.391381 2.300881 1.454231 0.000000 16 C 3.667030 3.817963 1.375844 2.279614 2.300918 17 H 4.979089 4.388698 3.044324 2.077036 1.097241 18 H 4.168087 2.796765 2.967302 2.083218 1.097642 19 O 4.480761 3.913409 2.279883 2.329905 1.454234 20 H 2.587113 3.870014 3.810573 4.816678 5.627107 21 H 4.213538 4.528693 4.203994 5.334587 5.620218 22 H 2.363076 3.881639 1.071067 2.064590 3.251186 23 H 4.427164 4.718278 2.258024 3.310110 3.251352 16 17 18 19 20 16 C 0.000000 17 H 3.044853 0.000000 18 H 2.966888 1.864636 0.000000 19 O 1.411469 2.077260 2.083054 0.000000 20 H 4.196828 6.623736 5.700139 5.334115 0.000000 21 H 3.810167 6.618376 5.687701 4.809141 2.271201 22 H 2.258945 3.860228 3.923485 3.310826 3.612437 23 H 1.071117 3.860691 3.923646 2.065383 4.417988 21 22 23 21 H 0.000000 22 H 4.433088 0.000000 23 H 3.615215 2.873520 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586351 0.710925 1.441591 2 6 0 1.017332 1.367185 0.322971 3 6 0 2.081337 0.777004 -0.568829 4 6 0 2.082055 -0.764787 -0.579819 5 6 0 1.028295 -1.368653 0.314786 6 6 0 0.593230 -0.722274 1.437601 7 1 0 0.068192 1.230967 2.242093 8 1 0 0.856229 2.438977 0.208991 9 1 0 2.001025 1.168702 -1.599957 10 1 0 1.990192 -1.141924 -1.615609 11 1 0 0.877308 -2.441499 0.196177 12 1 0 0.082646 -1.251631 2.237016 13 6 0 -0.640899 -0.689534 -0.972300 14 8 0 -1.747755 -1.164638 -0.237291 15 6 0 -2.416649 0.001412 0.317413 16 6 0 -0.638651 0.686309 -0.972495 17 1 0 -3.454659 0.001949 -0.038215 18 1 0 -2.275065 0.002289 1.405885 19 8 0 -1.745469 1.165265 -0.239147 20 1 0 3.068785 -1.131569 -0.221758 21 1 0 3.063385 1.139449 -0.193413 22 1 0 -0.245164 -1.439887 -1.626172 23 1 0 -0.241488 1.433630 -1.629050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503184 1.0770132 0.9875086 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 381.9072545380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000230 0.000076 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944219519658E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9997 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 -0.000010837 -0.000057948 0.000045554 2 6 -0.014907102 -0.005547045 0.011833982 3 6 -0.000022846 0.000018977 -0.000076810 4 6 -0.000003712 -0.000021142 -0.000116424 5 6 -0.014151734 0.006376390 0.012308207 6 6 -0.000135159 0.000177596 -0.000048663 7 1 0.000018278 0.000002435 0.000060669 8 1 -0.000025135 -0.000076026 -0.000037586 9 1 -0.000024294 0.000012326 0.000020147 10 1 -0.000036684 -0.000031674 0.000052407 11 1 0.000027609 0.000020683 -0.000053845 12 1 0.000042083 -0.000018540 -0.000009600 13 6 0.014257103 -0.006641716 -0.012136783 14 8 -0.000058233 0.000051166 0.000040014 15 6 0.000089499 -0.000059577 0.000040520 16 6 0.015056753 0.005754825 -0.011837360 17 1 -0.000025386 -0.000014136 -0.000024079 18 1 -0.000061430 0.000026074 0.000028256 19 8 -0.000012616 0.000065337 -0.000074672 20 1 -0.000018319 -0.000008637 0.000007978 21 1 -0.000004163 0.000015829 -0.000056433 22 1 0.000001439 -0.000041827 0.000002794 23 1 0.000004886 -0.000003368 0.000031728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015056753 RMS 0.004785590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019466557 RMS 0.002216499 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.43D-06 DEPred=-3.02D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4086D+00 7.9698D-02 Trust test= 1.14D+00 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00505 0.01025 0.01394 0.01522 Eigenvalues --- 0.01666 0.01762 0.01974 0.02375 0.02540 Eigenvalues --- 0.02802 0.02893 0.03365 0.03934 0.04590 Eigenvalues --- 0.04778 0.05263 0.06607 0.07047 0.07336 Eigenvalues --- 0.07498 0.07844 0.08085 0.08536 0.08897 Eigenvalues --- 0.10035 0.10231 0.10926 0.11205 0.11519 Eigenvalues --- 0.11721 0.12472 0.12962 0.14888 0.15060 Eigenvalues --- 0.15784 0.18977 0.20426 0.25411 0.25762 Eigenvalues --- 0.28595 0.32404 0.32839 0.33568 0.33790 Eigenvalues --- 0.33844 0.33993 0.34032 0.34094 0.34307 Eigenvalues --- 0.34398 0.34473 0.35056 0.35199 0.36078 Eigenvalues --- 0.38689 0.39162 0.42905 0.46633 0.51709 Eigenvalues --- 0.599511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.48023507D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25466 -0.17648 -0.15775 0.05650 0.02307 Iteration 1 RMS(Cart)= 0.00201534 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58259 0.00044 -0.00004 0.00031 0.00027 2.58287 R2 2.70840 0.00079 -0.00028 0.00014 -0.00014 2.70826 R3 2.05254 0.00005 0.00027 0.00006 0.00034 2.05288 R4 2.85075 0.00035 -0.00003 0.00016 0.00013 2.85087 R5 2.05944 0.00008 -0.00002 0.00022 0.00020 2.05964 R6 4.17630 0.01947 0.00000 0.00000 0.00000 4.17630 R7 2.91364 0.00064 0.00009 -0.00002 0.00008 2.91371 R8 2.08992 -0.00002 0.00000 -0.00004 -0.00004 2.08988 R9 2.10153 -0.00002 -0.00003 -0.00003 -0.00006 2.10146 R10 2.85053 0.00037 0.00002 0.00019 0.00021 2.85074 R11 2.09029 -0.00006 -0.00003 -0.00015 -0.00018 2.09011 R12 2.10123 0.00002 0.00007 0.00005 0.00011 2.10134 R13 2.58264 0.00023 0.00013 -0.00063 -0.00051 2.58213 R14 2.05960 0.00003 -0.00004 0.00006 0.00002 2.05962 R15 4.18480 0.01936 0.00000 0.00000 0.00000 4.18480 R16 2.05275 0.00001 0.00019 -0.00005 0.00014 2.05289 R17 2.66652 0.00003 0.00013 0.00007 0.00019 2.66671 R18 2.59997 -0.00150 -0.00030 0.00004 -0.00026 2.59971 R19 2.02402 -0.00003 -0.00003 -0.00005 -0.00008 2.02394 R20 2.74810 -0.00005 0.00004 0.00007 0.00011 2.74821 R21 2.07348 -0.00001 -0.00028 0.00008 -0.00020 2.07328 R22 2.07424 0.00003 -0.00017 0.00012 -0.00004 2.07420 R23 2.74810 -0.00009 0.00004 0.00006 0.00010 2.74820 R24 2.66729 -0.00002 0.00004 -0.00011 -0.00007 2.66722 R25 2.02412 -0.00002 0.00005 -0.00003 0.00002 2.02414 A1 2.06735 0.00031 0.00013 -0.00005 0.00008 2.06743 A2 2.12207 -0.00013 -0.00028 0.00022 -0.00006 2.12201 A3 2.07502 -0.00011 0.00014 -0.00013 0.00001 2.07503 A4 2.11582 -0.00058 0.00041 0.00015 0.00055 2.11637 A5 2.10743 0.00028 -0.00027 0.00016 -0.00011 2.10732 A6 1.66650 0.00038 -0.00036 0.00007 -0.00029 1.66621 A7 2.01218 0.00026 0.00008 -0.00039 -0.00031 2.01188 A8 1.63228 0.00036 -0.00026 -0.00006 -0.00032 1.63196 A9 1.70209 -0.00064 -0.00003 0.00024 0.00021 1.70231 A10 1.97769 0.00029 -0.00008 -0.00012 -0.00020 1.97749 A11 1.94056 -0.00010 0.00009 0.00001 0.00010 1.94065 A12 1.87106 -0.00005 0.00022 0.00028 0.00049 1.87156 A13 1.92576 0.00019 -0.00002 0.00001 0.00000 1.92575 A14 1.90488 -0.00040 -0.00014 0.00004 -0.00009 1.90479 A15 1.83738 0.00003 -0.00007 -0.00022 -0.00029 1.83709 A16 1.97770 0.00034 0.00003 -0.00003 0.00000 1.97770 A17 1.92578 0.00016 -0.00001 -0.00004 -0.00005 1.92574 A18 1.90495 -0.00040 -0.00016 0.00002 -0.00013 1.90482 A19 1.93997 -0.00011 0.00017 0.00007 0.00025 1.94021 A20 1.87223 -0.00009 -0.00002 0.00002 0.00000 1.87223 A21 1.83669 0.00005 -0.00003 -0.00005 -0.00008 1.83661 A22 2.11799 -0.00056 0.00011 -0.00011 0.00000 2.11799 A23 2.01120 0.00026 -0.00003 -0.00008 -0.00010 2.01109 A24 1.62993 0.00032 -0.00026 -0.00008 -0.00034 1.62959 A25 2.10699 0.00026 0.00011 0.00009 0.00020 2.10719 A26 1.66344 0.00043 -0.00018 0.00062 0.00044 1.66388 A27 1.70540 -0.00066 -0.00017 -0.00026 -0.00043 1.70497 A28 2.06777 0.00034 -0.00005 -0.00007 -0.00012 2.06765 A29 2.07488 -0.00012 0.00017 -0.00004 0.00013 2.07501 A30 2.12206 -0.00016 -0.00013 0.00009 -0.00004 2.12202 A31 1.75713 0.00030 -0.00084 -0.00139 -0.00223 1.75490 A32 1.88128 -0.00095 0.00031 0.00043 0.00074 1.88202 A33 1.43183 0.00054 0.00091 0.00026 0.00116 1.43299 A34 1.91565 0.00023 0.00007 -0.00001 0.00006 1.91571 A35 1.95189 -0.00011 0.00019 0.00021 0.00041 1.95230 A36 2.34602 -0.00005 -0.00051 -0.00002 -0.00053 2.34549 A37 1.86452 -0.00013 -0.00011 0.00002 -0.00009 1.86442 A38 1.88799 0.00015 0.00011 0.00005 0.00016 1.88815 A39 1.89607 -0.00010 -0.00030 -0.00016 -0.00047 1.89560 A40 1.85819 -0.00019 -0.00002 -0.00011 -0.00012 1.85806 A41 2.03022 0.00004 0.00047 0.00024 0.00071 2.03093 A42 1.88829 0.00013 -0.00034 -0.00002 -0.00037 1.88792 A43 1.89584 -0.00006 0.00004 -0.00003 0.00002 1.89585 A44 1.88518 -0.00103 -0.00025 -0.00050 -0.00074 1.88444 A45 1.75024 0.00040 0.00041 0.00078 0.00118 1.75142 A46 1.43691 0.00055 0.00019 -0.00060 -0.00040 1.43651 A47 1.91556 0.00020 0.00004 -0.00003 0.00001 1.91557 A48 2.34395 -0.00002 -0.00031 0.00035 0.00004 2.34398 A49 1.95248 -0.00011 0.00016 -0.00010 0.00006 1.95254 A50 1.86418 -0.00008 -0.00007 0.00012 0.00006 1.86423 D1 -0.54421 0.00025 0.00070 -0.00001 0.00069 -0.54353 D2 2.93985 0.00035 -0.00008 0.00035 0.00027 2.94011 D3 1.15734 0.00081 0.00024 -0.00001 0.00022 1.15756 D4 2.80656 -0.00012 0.00073 -0.00019 0.00054 2.80710 D5 0.00744 -0.00001 -0.00005 0.00017 0.00012 0.00756 D6 -1.77507 0.00044 0.00027 -0.00019 0.00008 -1.77500 D7 -0.00186 0.00001 0.00019 0.00054 0.00073 -0.00113 D8 -2.94144 -0.00033 0.00025 0.00061 0.00087 -2.94057 D9 2.93630 0.00036 0.00011 0.00075 0.00086 2.93716 D10 -0.00329 0.00002 0.00017 0.00083 0.00100 -0.00229 D11 0.52542 -0.00028 -0.00143 -0.00162 -0.00306 0.52236 D12 2.70627 0.00013 -0.00145 -0.00169 -0.00314 2.70313 D13 -1.57732 0.00008 -0.00136 -0.00179 -0.00316 -1.58048 D14 -2.94106 -0.00036 -0.00077 -0.00187 -0.00264 -2.94370 D15 -0.76021 0.00004 -0.00078 -0.00194 -0.00272 -0.76293 D16 1.23938 0.00000 -0.00070 -0.00204 -0.00274 1.23665 D17 -1.19522 -0.00086 -0.00091 -0.00169 -0.00260 -1.19782 D18 0.98563 -0.00046 -0.00093 -0.00176 -0.00268 0.98295 D19 2.98523 -0.00050 -0.00084 -0.00186 -0.00270 2.98253 D20 -1.00137 0.00023 -0.00091 -0.00173 -0.00264 -1.00402 D21 1.00306 0.00027 -0.00077 -0.00160 -0.00237 1.00069 D22 2.93950 0.00020 -0.00061 -0.00184 -0.00246 2.93704 D23 1.12533 -0.00025 -0.00059 -0.00158 -0.00217 1.12316 D24 3.12977 -0.00021 -0.00044 -0.00145 -0.00189 3.12787 D25 -1.21698 -0.00028 -0.00029 -0.00169 -0.00198 -1.21897 D26 -3.13163 -0.00002 -0.00054 -0.00196 -0.00251 -3.13414 D27 -1.12720 0.00002 -0.00040 -0.00183 -0.00223 -1.12943 D28 0.80924 -0.00004 -0.00025 -0.00207 -0.00232 0.80692 D29 -0.01075 0.00000 0.00119 0.00239 0.00358 -0.00718 D30 2.17730 0.00025 0.00143 0.00244 0.00387 2.18117 D31 -2.09574 0.00017 0.00130 0.00237 0.00367 -2.09207 D32 -2.19956 -0.00024 0.00114 0.00247 0.00360 -2.19596 D33 -0.01151 0.00000 0.00139 0.00251 0.00390 -0.00761 D34 1.99863 -0.00008 0.00125 0.00244 0.00369 2.00233 D35 2.07270 -0.00015 0.00132 0.00270 0.00401 2.07671 D36 -2.02243 0.00009 0.00156 0.00274 0.00430 -2.01813 D37 -0.01229 0.00001 0.00143 0.00267 0.00410 -0.00818 D38 -0.50895 0.00024 -0.00037 -0.00214 -0.00251 -0.51146 D39 2.95518 0.00032 -0.00104 -0.00182 -0.00286 2.95232 D40 1.20694 0.00086 -0.00072 -0.00148 -0.00220 1.20474 D41 -2.68938 -0.00015 -0.00052 -0.00212 -0.00264 -2.69202 D42 0.77475 -0.00007 -0.00119 -0.00181 -0.00300 0.77176 D43 -0.97349 0.00047 -0.00087 -0.00146 -0.00234 -0.97582 D44 1.59468 -0.00010 -0.00056 -0.00211 -0.00267 1.59201 D45 -1.22437 -0.00003 -0.00123 -0.00179 -0.00302 -1.22740 D46 -2.97262 0.00052 -0.00091 -0.00145 -0.00236 -2.97498 D47 0.54128 -0.00025 -0.00039 0.00054 0.00015 0.54143 D48 -2.80804 0.00010 -0.00042 0.00044 0.00002 -2.80802 D49 -2.94037 -0.00035 0.00029 0.00017 0.00046 -2.93990 D50 -0.00650 0.00000 0.00026 0.00008 0.00034 -0.00616 D51 -1.15595 -0.00080 0.00000 0.00027 0.00027 -1.15568 D52 1.77791 -0.00045 -0.00003 0.00017 0.00015 1.77806 D53 -3.11978 0.00020 -0.00065 -0.00136 -0.00200 -3.12179 D54 -1.11358 0.00025 -0.00083 -0.00183 -0.00266 -1.11624 D55 1.22883 0.00025 -0.00105 -0.00172 -0.00277 1.22606 D56 -0.99163 -0.00027 -0.00060 -0.00140 -0.00200 -0.99362 D57 1.01457 -0.00022 -0.00078 -0.00187 -0.00265 1.01192 D58 -2.92620 -0.00021 -0.00100 -0.00176 -0.00276 -2.92896 D59 1.13816 -0.00003 -0.00056 -0.00122 -0.00178 1.13639 D60 -3.13882 0.00002 -0.00074 -0.00169 -0.00243 -3.14126 D61 -0.79641 0.00002 -0.00096 -0.00159 -0.00254 -0.79895 D62 1.91485 -0.00069 -0.00022 -0.00039 -0.00060 1.91424 D63 -0.06536 0.00014 -0.00019 -0.00021 -0.00040 -0.06575 D64 -2.87393 0.00000 0.00048 -0.00061 -0.00014 -2.87407 D65 -0.00771 0.00005 0.00097 0.00221 0.00318 -0.00454 D66 -1.90021 0.00000 0.00060 0.00157 0.00217 -1.89805 D67 1.68456 -0.00020 0.00086 0.00098 0.00184 1.68640 D68 1.89091 0.00005 0.00018 0.00080 0.00098 1.89189 D69 -0.00159 -0.00001 -0.00019 0.00016 -0.00003 -0.00162 D70 -2.70000 -0.00021 0.00007 -0.00043 -0.00035 -2.70036 D71 -1.68946 0.00024 -0.00045 0.00141 0.00095 -1.68851 D72 2.70122 0.00019 -0.00082 0.00076 -0.00006 2.70116 D73 0.00281 -0.00001 -0.00056 0.00017 -0.00038 0.00243 D74 2.13041 -0.00011 0.00012 0.00011 0.00023 2.13065 D75 -1.93441 -0.00002 0.00059 0.00033 0.00092 -1.93349 D76 0.10440 -0.00024 0.00048 0.00016 0.00064 0.10504 D77 -0.10530 0.00023 -0.00059 -0.00008 -0.00067 -0.10597 D78 -2.13111 0.00009 -0.00054 -0.00007 -0.00061 -2.13173 D79 1.93366 -0.00001 -0.00093 -0.00034 -0.00127 1.93239 D80 -1.91343 0.00076 0.00056 0.00016 0.00072 -1.91271 D81 0.06786 -0.00013 0.00049 -0.00005 0.00045 0.06831 D82 2.87241 0.00003 0.00017 0.00052 0.00069 2.87310 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007696 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-9.906575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669720 -0.713540 1.478847 2 6 0 -1.159855 -1.307836 0.349818 3 6 0 -2.205570 -0.630199 -0.500605 4 6 0 -2.120648 0.908813 -0.460688 5 6 0 -1.015574 1.422923 0.428255 6 6 0 -0.594887 0.717061 1.519973 7 1 0 -0.166140 -1.287865 2.251298 8 1 0 -1.062616 -2.382883 0.199055 9 1 0 -2.165952 -0.990362 -1.545482 10 1 0 -2.030816 1.315533 -1.485302 11 1 0 -0.805886 2.488772 0.339464 12 1 0 -0.038290 1.190605 2.323775 13 6 0 0.584324 0.693117 -0.917745 14 8 0 1.730159 1.084433 -0.192958 15 6 0 2.344577 -0.132937 0.312472 16 6 0 0.506438 -0.679762 -0.959033 17 1 0 3.373705 -0.179221 -0.064956 18 1 0 2.223735 -0.159563 1.403094 19 8 0 1.599672 -1.240696 -0.264534 20 1 0 -3.077452 1.316646 -0.067365 21 1 0 -3.199438 -0.950501 -0.118142 22 1 0 0.217251 1.483389 -1.540494 23 1 0 0.055524 -1.383677 -1.628729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366794 0.000000 3 C 2.506792 1.508618 0.000000 4 C 2.915307 2.548250 1.541871 0.000000 5 C 2.405791 2.735693 2.548369 1.508548 0.000000 6 C 1.433147 2.405964 2.914128 2.507535 1.366407 7 H 1.086335 2.145576 3.487803 4.000046 3.375411 8 H 2.139846 1.089913 2.206301 3.519937 3.812992 9 H 3.385544 2.169143 1.105918 2.187624 3.323094 10 H 3.841340 3.317876 2.187702 1.106039 2.168859 11 H 3.401696 3.813087 3.520343 2.205700 1.089902 12 H 2.176781 3.375888 3.998694 3.488389 2.145239 13 C 3.048764 2.941545 3.115875 2.751781 2.214499 14 O 3.433229 3.790744 4.304018 3.864096 2.835407 15 C 3.283826 3.696326 4.648892 4.649866 3.704689 16 C 2.706981 2.210000 2.750927 3.110225 2.943191 17 H 4.360976 4.690307 5.614399 5.615010 4.698499 18 H 2.946983 3.725131 4.843997 4.846522 3.734661 19 O 2.909882 2.827883 3.861126 4.301121 3.796621 20 H 3.508503 3.277060 2.176713 1.111982 2.123270 21 H 3.001000 2.122869 1.112046 2.176736 3.271232 22 H 3.837921 3.641516 3.379155 2.638539 2.323680 23 H 3.260689 2.323262 2.636842 3.369800 3.640802 6 7 8 9 10 6 C 0.000000 7 H 2.176785 0.000000 8 H 3.401948 2.492877 0.000000 9 H 3.844549 4.301546 2.489955 0.000000 10 H 3.384042 4.921065 4.177649 2.310635 0.000000 11 H 2.139411 4.281048 4.880435 4.184158 2.491328 12 H 1.086343 2.482824 4.281763 4.924907 4.300562 13 C 2.708059 3.811866 3.663527 3.285144 2.747450 14 O 2.911175 3.898479 4.469402 4.616685 3.983528 15 C 3.289530 3.375885 4.084616 4.952983 4.947133 16 C 3.051148 3.335923 2.589155 2.753554 3.270446 17 H 4.366354 4.373171 4.960522 5.791175 5.784507 18 H 2.954110 2.775611 4.146440 5.352913 5.349761 19 O 3.439967 3.074041 2.933817 3.985400 4.604891 20 H 3.007037 4.542622 4.221025 2.887550 1.762383 21 H 3.499696 3.863801 2.591976 1.762664 2.893046 22 H 3.257804 4.712168 4.428561 3.434985 2.255001 23 H 3.840633 3.887535 2.364200 2.257561 3.414546 11 12 13 14 15 11 H 0.000000 12 H 2.492374 0.000000 13 C 2.595696 3.338052 0.000000 14 O 2.947400 3.077764 1.411164 0.000000 15 C 4.098720 3.387500 2.300932 1.454290 0.000000 16 C 3.667138 3.817307 1.375706 2.279638 2.300978 17 H 4.975010 4.384538 3.044482 2.077125 1.097132 18 H 4.162162 2.790585 2.966652 2.082913 1.097619 19 O 4.478890 3.910689 2.279748 2.329888 1.454287 20 H 2.588321 3.869101 3.810582 4.814854 5.625296 21 H 4.215104 4.532124 4.202107 5.333618 5.620493 22 H 2.364709 3.883761 1.071023 2.064924 3.251386 23 H 4.428507 4.717841 2.257920 3.310198 3.251519 16 17 18 19 20 16 C 0.000000 17 H 3.044854 0.000000 18 H 2.966372 1.864937 0.000000 19 O 1.411431 2.076958 2.083096 0.000000 20 H 4.198212 6.622314 5.695966 5.334263 0.000000 21 H 3.809713 6.618452 5.687754 4.810104 2.270994 22 H 2.258527 3.860659 3.923007 3.310559 3.612891 23 H 1.071127 3.860884 3.923206 2.065397 4.420988 21 22 23 21 H 0.000000 22 H 4.429523 0.000000 23 H 3.614456 2.872979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586426 0.711331 1.441612 2 6 0 1.018227 1.367118 0.322855 3 6 0 2.080978 0.775940 -0.569892 4 6 0 2.082106 -0.765908 -0.578221 5 6 0 1.026783 -1.368551 0.315552 6 6 0 0.591662 -0.721802 1.437806 7 1 0 0.068859 1.232163 2.242225 8 1 0 0.858476 2.439234 0.209021 9 1 0 1.998734 1.165821 -1.601533 10 1 0 1.992547 -1.144774 -1.613481 11 1 0 0.874414 -2.441159 0.196458 12 1 0 0.079748 -1.250631 2.236821 13 6 0 -0.639979 -0.687613 -0.973724 14 8 0 -1.746357 -1.164861 -0.239187 15 6 0 -2.415920 -0.000153 0.317680 16 6 0 -0.638981 0.688091 -0.972013 17 1 0 -3.454023 0.000294 -0.037343 18 1 0 -2.272966 -0.000930 1.405950 19 8 0 -1.746122 1.165026 -0.237909 20 1 0 3.068334 -1.131701 -0.217593 21 1 0 3.063741 1.139197 -0.197242 22 1 0 -0.243481 -1.436262 -1.629012 23 1 0 -0.242365 1.436716 -1.627429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501360 1.0773019 0.9878407 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 381.9230433631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000074 0.000033 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) = -0.944354896990E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 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 -0.000081094 -0.000259635 -0.000030145 2 6 -0.014884333 -0.005528060 0.011938180 3 6 0.000004975 0.000055328 -0.000004727 4 6 -0.000022713 -0.000040449 -0.000049935 5 6 -0.014285799 0.006549571 0.011990976 6 6 -0.000038597 0.000101274 0.000160412 7 1 -0.000026932 0.000042133 -0.000012382 8 1 -0.000025019 -0.000025153 -0.000017960 9 1 -0.000007229 0.000000159 0.000011352 10 1 -0.000013630 -0.000011563 0.000028015 11 1 0.000019578 0.000027734 -0.000044274 12 1 0.000023685 -0.000043174 -0.000017651 13 6 0.014322867 -0.006512667 -0.012099314 14 8 -0.000050187 0.000030908 -0.000027400 15 6 -0.000014960 -0.000038402 -0.000012635 16 6 0.015052139 0.005638582 -0.011848659 17 1 0.000023605 0.000005231 -0.000007582 18 1 -0.000014989 -0.000001025 0.000045442 19 8 -0.000026250 0.000031773 -0.000040884 20 1 0.000013559 -0.000005933 0.000011748 21 1 0.000010639 0.000000786 -0.000024772 22 1 -0.000001559 -0.000001173 0.000024310 23 1 0.000022245 -0.000016245 0.000027885 ------------------------------------------------------------------- Cartesian Forces: Max 0.015052139 RMS 0.004782575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019503188 RMS 0.002219348 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.35D-06 DEPred=-9.91D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.4086D+00 6.0957D-02 Trust test= 1.37D+00 RLast= 2.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00499 0.01016 0.01390 0.01499 Eigenvalues --- 0.01669 0.01695 0.01944 0.02317 0.02527 Eigenvalues --- 0.02743 0.02952 0.03357 0.03934 0.04567 Eigenvalues --- 0.04779 0.05176 0.06701 0.07048 0.07284 Eigenvalues --- 0.07495 0.07843 0.08081 0.08533 0.08923 Eigenvalues --- 0.09657 0.10261 0.10620 0.11180 0.11517 Eigenvalues --- 0.11906 0.12186 0.12858 0.14838 0.15071 Eigenvalues --- 0.15775 0.19482 0.20523 0.25504 0.26477 Eigenvalues --- 0.29978 0.32816 0.33586 0.33771 0.33859 Eigenvalues --- 0.33991 0.34055 0.34094 0.34220 0.34279 Eigenvalues --- 0.34326 0.34837 0.35130 0.35678 0.38649 Eigenvalues --- 0.39017 0.39465 0.42943 0.47632 0.51660 Eigenvalues --- 0.608901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.46920903D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45234 -0.25862 -0.30203 0.09926 0.00905 Iteration 1 RMS(Cart)= 0.00207680 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58287 0.00025 0.00004 -0.00042 -0.00038 2.58249 R2 2.70826 0.00085 0.00001 0.00010 0.00011 2.70837 R3 2.05288 -0.00004 0.00018 -0.00011 0.00007 2.05294 R4 2.85087 0.00030 0.00006 0.00007 0.00013 2.85101 R5 2.05964 0.00003 0.00014 0.00003 0.00017 2.05980 R6 4.17630 0.01950 0.00000 0.00000 0.00000 4.17629 R7 2.91371 0.00066 0.00038 -0.00052 -0.00014 2.91358 R8 2.08988 -0.00001 -0.00004 -0.00001 -0.00005 2.08983 R9 2.10146 -0.00002 -0.00001 -0.00010 -0.00010 2.10136 R10 2.85074 0.00029 0.00018 -0.00008 0.00011 2.85085 R11 2.09011 -0.00003 -0.00011 -0.00008 -0.00020 2.08991 R12 2.10134 -0.00001 0.00011 -0.00007 0.00004 2.10138 R13 2.58213 0.00048 -0.00009 0.00047 0.00038 2.58252 R14 2.05962 0.00003 0.00007 0.00004 0.00011 2.05973 R15 4.18480 0.01938 0.00000 0.00000 0.00000 4.18480 R16 2.05289 -0.00002 0.00009 -0.00005 0.00005 2.05294 R17 2.66671 -0.00001 0.00011 -0.00007 0.00004 2.66675 R18 2.59971 -0.00136 -0.00026 0.00020 -0.00006 2.59965 R19 2.02394 -0.00001 -0.00006 -0.00003 -0.00009 2.02385 R20 2.74821 -0.00004 0.00007 0.00007 0.00013 2.74834 R21 2.07328 0.00002 -0.00009 0.00001 -0.00008 2.07320 R22 2.07420 0.00005 0.00002 0.00007 0.00009 2.07429 R23 2.74820 -0.00007 0.00001 0.00004 0.00004 2.74825 R24 2.66722 -0.00002 -0.00005 -0.00010 -0.00015 2.66707 R25 2.02414 -0.00002 -0.00001 -0.00001 -0.00002 2.02412 A1 2.06743 0.00034 0.00002 -0.00009 -0.00007 2.06736 A2 2.12201 -0.00015 0.00004 0.00005 0.00009 2.12210 A3 2.07503 -0.00012 -0.00009 0.00001 -0.00007 2.07495 A4 2.11637 -0.00058 0.00032 0.00013 0.00045 2.11682 A5 2.10732 0.00026 -0.00002 -0.00006 -0.00008 2.10724 A6 1.66621 0.00042 0.00008 0.00040 0.00048 1.66668 A7 2.01188 0.00027 -0.00028 -0.00017 -0.00045 2.01143 A8 1.63196 0.00033 -0.00024 -0.00020 -0.00044 1.63151 A9 1.70231 -0.00064 0.00009 0.00009 0.00018 1.70249 A10 1.97749 0.00036 -0.00015 0.00013 -0.00002 1.97747 A11 1.94065 -0.00012 -0.00005 0.00010 0.00004 1.94069 A12 1.87156 -0.00010 0.00022 0.00012 0.00034 1.87190 A13 1.92575 0.00017 0.00012 -0.00012 0.00000 1.92576 A14 1.90479 -0.00039 0.00013 -0.00018 -0.00005 1.90474 A15 1.83709 0.00005 -0.00027 -0.00006 -0.00033 1.83676 A16 1.97770 0.00032 -0.00008 -0.00004 -0.00012 1.97758 A17 1.92574 0.00018 0.00008 -0.00002 0.00006 1.92579 A18 1.90482 -0.00039 0.00008 -0.00017 -0.00009 1.90473 A19 1.94021 -0.00012 0.00007 0.00022 0.00029 1.94051 A20 1.87223 -0.00009 -0.00004 -0.00011 -0.00015 1.87208 A21 1.83661 0.00005 -0.00011 0.00013 0.00002 1.83662 A22 2.11799 -0.00062 -0.00001 -0.00032 -0.00033 2.11766 A23 2.01109 0.00029 -0.00016 0.00007 -0.00009 2.01100 A24 1.62959 0.00035 -0.00022 -0.00004 -0.00027 1.62932 A25 2.10719 0.00029 0.00022 0.00023 0.00045 2.10764 A26 1.66388 0.00041 0.00035 0.00050 0.00085 1.66473 A27 1.70497 -0.00067 -0.00034 -0.00043 -0.00076 1.70421 A28 2.06765 0.00032 -0.00008 -0.00010 -0.00018 2.06747 A29 2.07501 -0.00012 -0.00005 -0.00012 -0.00016 2.07485 A30 2.12202 -0.00013 0.00009 0.00014 0.00023 2.12226 A31 1.75490 0.00037 -0.00117 -0.00083 -0.00200 1.75290 A32 1.88202 -0.00098 0.00035 0.00022 0.00057 1.88259 A33 1.43299 0.00052 0.00045 0.00038 0.00082 1.43382 A34 1.91571 0.00020 0.00000 0.00005 0.00004 1.91575 A35 1.95230 -0.00011 0.00024 0.00001 0.00026 1.95256 A36 2.34549 -0.00002 -0.00018 -0.00004 -0.00022 2.34527 A37 1.86442 -0.00012 0.00000 -0.00011 -0.00011 1.86431 A38 1.88815 0.00013 0.00013 -0.00010 0.00003 1.88818 A39 1.89560 -0.00007 -0.00031 0.00003 -0.00028 1.89531 A40 1.85806 -0.00015 -0.00017 0.00009 -0.00008 1.85798 A41 2.03093 0.00000 0.00047 0.00003 0.00050 2.03143 A42 1.88792 0.00015 -0.00022 0.00002 -0.00019 1.88773 A43 1.89585 -0.00007 0.00005 -0.00006 -0.00001 1.89584 A44 1.88444 -0.00101 -0.00032 -0.00034 -0.00066 1.88378 A45 1.75142 0.00039 0.00038 0.00063 0.00101 1.75243 A46 1.43651 0.00055 -0.00026 -0.00002 -0.00028 1.43623 A47 1.91557 0.00021 0.00001 -0.00002 0.00000 1.91557 A48 2.34398 -0.00002 0.00008 0.00015 0.00023 2.34421 A49 1.95254 -0.00012 0.00003 -0.00020 -0.00016 1.95237 A50 1.86423 -0.00011 0.00008 -0.00005 0.00003 1.86426 D1 -0.54353 0.00024 0.00002 -0.00022 -0.00020 -0.54373 D2 2.94011 0.00036 -0.00001 0.00016 0.00015 2.94026 D3 1.15756 0.00080 -0.00016 -0.00019 -0.00035 1.15721 D4 2.80710 -0.00012 0.00018 -0.00011 0.00007 2.80717 D5 0.00756 0.00000 0.00015 0.00027 0.00042 0.00798 D6 -1.77500 0.00043 0.00000 -0.00007 -0.00008 -1.77507 D7 -0.00113 0.00000 0.00058 0.00053 0.00111 -0.00002 D8 -2.94057 -0.00034 0.00074 0.00093 0.00167 -2.93890 D9 2.93716 0.00035 0.00044 0.00042 0.00086 2.93802 D10 -0.00229 0.00001 0.00060 0.00083 0.00143 -0.00086 D11 0.52236 -0.00024 -0.00137 -0.00091 -0.00228 0.52008 D12 2.70313 0.00016 -0.00136 -0.00090 -0.00226 2.70087 D13 -1.58048 0.00010 -0.00159 -0.00085 -0.00244 -1.58292 D14 -2.94370 -0.00035 -0.00130 -0.00125 -0.00255 -2.94625 D15 -0.76293 0.00005 -0.00129 -0.00124 -0.00253 -0.76546 D16 1.23665 -0.00001 -0.00152 -0.00119 -0.00271 1.23394 D17 -1.19782 -0.00086 -0.00136 -0.00127 -0.00263 -1.20045 D18 0.98295 -0.00045 -0.00135 -0.00126 -0.00261 0.98034 D19 2.98253 -0.00052 -0.00158 -0.00121 -0.00279 2.97974 D20 -1.00402 0.00021 -0.00131 -0.00133 -0.00265 -1.00666 D21 1.00069 0.00026 -0.00125 -0.00119 -0.00244 0.99826 D22 2.93704 0.00019 -0.00128 -0.00144 -0.00272 2.93432 D23 1.12316 -0.00027 -0.00102 -0.00117 -0.00219 1.12097 D24 3.12787 -0.00023 -0.00095 -0.00103 -0.00198 3.12589 D25 -1.21897 -0.00030 -0.00098 -0.00128 -0.00227 -1.22123 D26 -3.13414 -0.00002 -0.00133 -0.00137 -0.00270 -3.13684 D27 -1.12943 0.00002 -0.00126 -0.00123 -0.00249 -1.13192 D28 0.80692 -0.00004 -0.00129 -0.00148 -0.00277 0.80414 D29 -0.00718 0.00001 0.00187 0.00176 0.00363 -0.00354 D30 2.18117 0.00024 0.00197 0.00201 0.00397 2.18515 D31 -2.09207 0.00019 0.00192 0.00205 0.00397 -2.08810 D32 -2.19596 -0.00023 0.00196 0.00164 0.00359 -2.19237 D33 -0.00761 0.00000 0.00205 0.00188 0.00393 -0.00368 D34 2.00233 -0.00006 0.00201 0.00192 0.00393 2.00626 D35 2.07671 -0.00016 0.00214 0.00187 0.00402 2.08073 D36 -2.01813 0.00007 0.00224 0.00212 0.00436 -2.01377 D37 -0.00818 0.00001 0.00220 0.00216 0.00436 -0.00383 D38 -0.51146 0.00025 -0.00138 -0.00154 -0.00292 -0.51438 D39 2.95232 0.00034 -0.00161 -0.00151 -0.00313 2.94919 D40 1.20474 0.00087 -0.00111 -0.00103 -0.00214 1.20260 D41 -2.69202 -0.00014 -0.00148 -0.00165 -0.00313 -2.69516 D42 0.77176 -0.00006 -0.00171 -0.00163 -0.00334 0.76841 D43 -0.97582 0.00047 -0.00121 -0.00114 -0.00235 -0.97817 D44 1.59201 -0.00009 -0.00137 -0.00185 -0.00322 1.58879 D45 -1.22740 -0.00001 -0.00160 -0.00183 -0.00343 -1.23082 D46 -2.97498 0.00052 -0.00109 -0.00134 -0.00243 -2.97741 D47 0.54143 -0.00025 0.00008 0.00036 0.00044 0.54187 D48 -2.80802 0.00011 -0.00010 -0.00009 -0.00019 -2.80820 D49 -2.93990 -0.00035 0.00025 0.00030 0.00055 -2.93935 D50 -0.00616 0.00000 0.00007 -0.00015 -0.00008 -0.00624 D51 -1.15568 -0.00082 0.00012 0.00016 0.00028 -1.15540 D52 1.77806 -0.00046 -0.00006 -0.00029 -0.00035 1.77771 D53 -3.12179 0.00023 -0.00105 -0.00098 -0.00203 -3.12381 D54 -1.11624 0.00028 -0.00145 -0.00121 -0.00266 -1.11890 D55 1.22606 0.00030 -0.00146 -0.00111 -0.00256 1.22350 D56 -0.99362 -0.00029 -0.00105 -0.00124 -0.00229 -0.99591 D57 1.01192 -0.00025 -0.00145 -0.00148 -0.00292 1.00900 D58 -2.92896 -0.00022 -0.00145 -0.00137 -0.00283 -2.93178 D59 1.13639 -0.00003 -0.00081 -0.00098 -0.00179 1.13459 D60 -3.14126 0.00001 -0.00121 -0.00121 -0.00242 3.13951 D61 -0.79895 0.00003 -0.00121 -0.00111 -0.00233 -0.80128 D62 1.91424 -0.00070 -0.00065 -0.00042 -0.00107 1.91317 D63 -0.06575 0.00014 -0.00049 -0.00029 -0.00078 -0.06654 D64 -2.87407 -0.00001 -0.00058 -0.00033 -0.00091 -2.87498 D65 -0.00454 0.00000 0.00163 0.00145 0.00309 -0.00145 D66 -1.89805 -0.00005 0.00134 0.00090 0.00224 -1.89581 D67 1.68640 -0.00024 0.00097 0.00114 0.00211 1.68851 D68 1.89189 0.00005 0.00044 0.00062 0.00107 1.89296 D69 -0.00162 0.00000 0.00016 0.00007 0.00022 -0.00140 D70 -2.70036 -0.00019 -0.00022 0.00031 0.00009 -2.70027 D71 -1.68851 0.00024 0.00070 0.00070 0.00139 -1.68712 D72 2.70116 0.00019 0.00041 0.00014 0.00054 2.70171 D73 0.00243 0.00000 0.00003 0.00038 0.00041 0.00284 D74 2.13065 -0.00008 0.00034 0.00043 0.00077 2.13141 D75 -1.93349 -0.00003 0.00081 0.00041 0.00122 -1.93227 D76 0.10504 -0.00024 0.00061 0.00041 0.00102 0.10606 D77 -0.10597 0.00024 -0.00053 -0.00037 -0.00090 -0.10687 D78 -2.13173 0.00009 -0.00048 -0.00031 -0.00080 -2.13253 D79 1.93239 0.00003 -0.00096 -0.00032 -0.00128 1.93111 D80 -1.91271 0.00074 0.00042 0.00028 0.00071 -1.91200 D81 0.06831 -0.00013 0.00025 0.00019 0.00044 0.06875 D82 2.87310 0.00001 0.00055 0.00009 0.00064 2.87373 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007556 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-6.615215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670441 -0.714304 1.479106 2 6 0 -1.160407 -1.307748 0.349800 3 6 0 -2.204823 -0.629273 -0.501672 4 6 0 -2.120570 0.909640 -0.459362 5 6 0 -1.014119 1.422656 0.428595 6 6 0 -0.593819 0.716258 1.520368 7 1 0 -0.167947 -1.289267 2.251841 8 1 0 -1.064517 -2.383016 0.199116 9 1 0 -2.163126 -0.987894 -1.546971 10 1 0 -2.033062 1.318132 -1.483358 11 1 0 -0.802992 2.488215 0.338993 12 1 0 -0.035865 1.188858 2.323818 13 6 0 0.583388 0.691458 -0.919488 14 8 0 1.728880 1.085080 -0.195364 15 6 0 2.343898 -0.130946 0.312767 16 6 0 0.506868 -0.681527 -0.958689 17 1 0 3.373332 -0.177103 -0.063717 18 1 0 2.221632 -0.155670 1.403324 19 8 0 1.600487 -1.240282 -0.263196 20 1 0 -3.076812 1.316258 -0.063366 21 1 0 -3.199409 -0.950421 -0.121949 22 1 0 0.215202 1.480234 -1.543396 23 1 0 0.056760 -1.387088 -1.627180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366593 0.000000 3 C 2.506998 1.508687 0.000000 4 C 2.915086 2.548228 1.541799 0.000000 5 C 2.405886 2.735455 2.548252 1.508605 0.000000 6 C 1.433207 2.405796 2.914522 2.507528 1.366609 7 H 1.086371 2.145479 3.488021 3.999819 3.375613 8 H 2.139689 1.090001 2.206131 3.520003 3.812918 9 H 3.385277 2.169214 1.105892 2.187542 3.321721 10 H 3.842359 3.319222 2.187601 1.105935 2.169040 11 H 3.401993 3.812767 3.520026 2.205739 1.089963 12 H 2.176752 3.375556 3.999171 3.488559 2.145580 13 C 3.049837 2.940873 3.113363 2.751493 2.214499 14 O 3.434876 3.790884 4.301959 3.862479 2.833253 15 C 3.284340 3.696807 4.647850 4.648707 3.701807 16 C 2.707393 2.210000 2.750430 3.112005 2.943730 17 H 4.361306 4.690857 5.613562 5.614313 4.695884 18 H 2.946507 3.724967 4.842191 4.843471 3.729785 19 O 2.910221 2.828931 3.861423 4.301966 3.795521 20 H 3.506140 3.275472 2.176595 1.112002 2.123216 21 H 3.002467 2.123148 1.111992 2.176596 3.272627 22 H 3.838735 3.639963 3.375165 2.637525 2.324498 23 H 3.260441 2.322980 2.637387 3.373355 3.642479 6 7 8 9 10 6 C 0.000000 7 H 2.176822 0.000000 8 H 3.401876 2.492750 0.000000 9 H 3.843882 4.301458 2.490407 0.000000 10 H 3.384677 4.922286 4.179389 2.310567 0.000000 11 H 2.139914 4.281547 4.880251 4.182124 2.490608 12 H 1.086367 2.482687 4.281444 4.924073 4.301173 13 C 2.709119 3.813805 3.663231 3.279832 2.748905 14 O 2.911133 3.901832 4.470612 4.612133 3.983145 15 C 3.287284 3.378029 4.086811 4.950379 4.948097 16 C 3.051399 3.336499 2.589368 2.751146 3.274928 17 H 4.364138 4.374857 4.962826 5.788764 5.786208 18 H 2.949699 2.777609 4.148489 5.350041 5.348593 19 O 3.438623 3.074926 2.936294 3.984540 4.608357 20 H 3.005573 4.539872 4.219342 2.888775 1.762326 21 H 3.502018 3.865160 2.590979 1.762377 2.891390 22 H 3.259574 4.713891 4.427046 3.427552 2.254899 23 H 3.841143 3.886756 2.363153 2.256918 3.421440 11 12 13 14 15 11 H 0.000000 12 H 2.493259 0.000000 13 C 2.595026 3.339148 0.000000 14 O 2.943586 3.077559 1.411185 0.000000 15 C 4.094339 3.383708 2.300912 1.454361 0.000000 16 C 3.667012 3.816772 1.375675 2.279666 2.300960 17 H 4.970692 4.380502 3.044755 2.077176 1.097090 18 H 4.155873 2.784126 2.965961 2.082804 1.097668 19 O 4.476721 3.907814 2.279656 2.329891 1.454310 20 H 2.589524 3.868105 3.810562 4.813059 5.623163 21 H 4.216575 4.535008 4.200166 5.332606 5.620389 22 H 2.365615 3.886294 1.070977 2.065081 3.251553 23 H 4.429784 4.717464 2.257991 3.310241 3.251506 16 17 18 19 20 16 C 0.000000 17 H 3.045002 0.000000 18 H 2.965813 1.865229 0.000000 19 O 1.411354 2.076806 2.083145 0.000000 20 H 4.199465 6.620761 5.691332 5.334131 0.000000 21 H 3.809059 6.618334 5.687335 4.810714 2.270748 22 H 2.258354 3.861348 3.922386 3.310459 3.613133 23 H 1.071119 3.861106 3.922629 2.065212 4.424123 21 22 23 21 H 0.000000 22 H 4.425852 0.000000 23 H 3.613728 2.872919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587462 0.713384 1.441206 2 6 0 1.019104 1.367175 0.321466 3 6 0 2.080345 0.774071 -0.571915 4 6 0 2.081893 -0.767720 -0.576400 5 6 0 1.025123 -1.368270 0.317169 6 6 0 0.590639 -0.719818 1.438932 7 1 0 0.071160 1.235763 2.241678 8 1 0 0.860877 2.439507 0.206696 9 1 0 1.996031 1.161348 -1.604342 10 1 0 1.994548 -1.149210 -1.610773 11 1 0 0.871064 -2.440727 0.198342 12 1 0 0.077322 -1.246914 2.238225 13 6 0 -0.639425 -0.686653 -0.974607 14 8 0 -1.745336 -1.165255 -0.240206 15 6 0 -2.415065 -0.001348 0.318317 16 6 0 -0.639489 0.689019 -0.972085 17 1 0 -3.453496 -0.001213 -0.035615 18 1 0 -2.270435 -0.002936 1.406413 19 8 0 -1.746679 1.164635 -0.237348 20 1 0 3.067532 -1.132259 -0.212842 21 1 0 3.063838 1.138462 -0.202473 22 1 0 -0.242156 -1.434409 -1.630374 23 1 0 -0.243690 1.438507 -1.626995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497087 1.0775184 0.9881727 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 381.9331708256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 -0.000024 0.000070 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944428948577E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 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 0.000014962 -0.000108923 0.000104038 2 6 -0.015048305 -0.005691663 0.011753004 3 6 0.000008979 0.000031565 0.000008446 4 6 -0.000018076 -0.000025006 0.000037865 5 6 -0.014224713 0.006476703 0.012105187 6 6 -0.000062249 0.000203785 -0.000050514 7 1 -0.000032884 0.000047586 -0.000019482 8 1 -0.000013732 -0.000002009 -0.000015879 9 1 0.000008635 -0.000012878 -0.000007903 10 1 0.000006370 0.000009546 -0.000001889 11 1 0.000018968 -0.000021363 0.000006124 12 1 -0.000018884 -0.000027838 -0.000040611 13 6 0.014322631 -0.006491955 -0.012041222 14 8 -0.000019870 -0.000004151 -0.000046299 15 6 -0.000059745 -0.000008067 -0.000030241 16 6 0.015034161 0.005620140 -0.011849438 17 1 0.000039866 0.000015106 0.000009813 18 1 0.000021311 -0.000016887 0.000027002 19 8 -0.000010158 0.000011735 0.000000369 20 1 0.000012600 0.000006426 0.000010227 21 1 0.000005502 -0.000015101 0.000009144 22 1 -0.000003408 0.000019339 0.000019889 23 1 0.000018041 -0.000016091 0.000012369 ------------------------------------------------------------------- Cartesian Forces: Max 0.015048305 RMS 0.004782511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019505582 RMS 0.002219331 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -7.41D-07 DEPred=-6.62D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.09D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00501 0.00978 0.01397 0.01539 Eigenvalues --- 0.01640 0.01676 0.01970 0.02233 0.02534 Eigenvalues --- 0.02715 0.02919 0.03351 0.03931 0.04222 Eigenvalues --- 0.04780 0.05135 0.06866 0.07062 0.07458 Eigenvalues --- 0.07545 0.07859 0.08080 0.08529 0.09059 Eigenvalues --- 0.09372 0.10363 0.10460 0.11177 0.11517 Eigenvalues --- 0.11975 0.12262 0.12957 0.14703 0.15084 Eigenvalues --- 0.15783 0.19307 0.20475 0.25519 0.26465 Eigenvalues --- 0.30648 0.32888 0.33569 0.33649 0.33921 Eigenvalues --- 0.33963 0.34005 0.34085 0.34255 0.34277 Eigenvalues --- 0.34329 0.34947 0.35142 0.35907 0.38762 Eigenvalues --- 0.39105 0.42832 0.42964 0.46482 0.53760 Eigenvalues --- 0.604711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.45715249D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02689 0.24364 -0.38586 0.05810 0.05722 Iteration 1 RMS(Cart)= 0.00060910 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58249 0.00041 0.00004 0.00011 0.00016 2.58264 R2 2.70837 0.00083 0.00016 0.00007 0.00023 2.70860 R3 2.05294 -0.00005 -0.00001 -0.00013 -0.00013 2.05281 R4 2.85101 0.00026 0.00012 -0.00008 0.00004 2.85104 R5 2.05980 0.00000 0.00010 -0.00004 0.00005 2.05986 R6 4.17629 0.01951 0.00000 0.00000 0.00000 4.17629 R7 2.91358 0.00072 -0.00005 0.00008 0.00003 2.91360 R8 2.08983 0.00001 -0.00004 0.00006 0.00002 2.08985 R9 2.10136 0.00000 -0.00001 0.00000 -0.00001 2.10135 R10 2.85085 0.00027 0.00011 -0.00007 0.00004 2.85089 R11 2.08991 0.00001 -0.00008 0.00005 -0.00003 2.08988 R12 2.10138 0.00000 0.00001 -0.00001 0.00000 2.10138 R13 2.58252 0.00023 -0.00021 -0.00005 -0.00026 2.58226 R14 2.05973 -0.00002 0.00006 -0.00006 0.00000 2.05973 R15 4.18480 0.01937 0.00000 0.00000 0.00000 4.18480 R16 2.05294 -0.00005 -0.00003 -0.00009 -0.00012 2.05281 R17 2.66675 -0.00001 -0.00001 -0.00006 -0.00007 2.66668 R18 2.59965 -0.00133 -0.00006 0.00008 0.00002 2.59966 R19 2.02385 0.00000 -0.00003 0.00002 -0.00001 2.02384 R20 2.74834 -0.00006 0.00005 -0.00003 0.00002 2.74836 R21 2.07320 0.00003 0.00003 0.00004 0.00007 2.07327 R22 2.07429 0.00002 0.00008 0.00001 0.00009 2.07438 R23 2.74825 -0.00007 -0.00003 -0.00001 -0.00005 2.74820 R24 2.66707 0.00002 -0.00003 0.00000 -0.00003 2.66704 R25 2.02412 0.00000 -0.00003 0.00001 -0.00002 2.02410 A1 2.06736 0.00031 -0.00010 0.00000 -0.00009 2.06727 A2 2.12210 -0.00014 0.00021 0.00005 0.00026 2.12236 A3 2.07495 -0.00011 -0.00013 -0.00005 -0.00018 2.07477 A4 2.11682 -0.00062 -0.00002 -0.00006 -0.00008 2.11675 A5 2.10724 0.00029 0.00014 0.00005 0.00019 2.10742 A6 1.66668 0.00037 0.00044 0.00006 0.00050 1.66718 A7 2.01143 0.00029 -0.00017 -0.00002 -0.00019 2.01124 A8 1.63151 0.00037 -0.00024 -0.00003 -0.00026 1.63125 A9 1.70249 -0.00063 -0.00006 0.00004 -0.00002 1.70246 A10 1.97747 0.00033 -0.00006 0.00004 -0.00001 1.97745 A11 1.94069 -0.00013 0.00006 -0.00010 -0.00004 1.94066 A12 1.87190 -0.00011 0.00007 -0.00017 -0.00010 1.87180 A13 1.92576 0.00019 0.00004 0.00007 0.00012 1.92587 A14 1.90474 -0.00038 0.00002 0.00008 0.00010 1.90484 A15 1.83676 0.00005 -0.00014 0.00007 -0.00008 1.83668 A16 1.97758 0.00034 -0.00005 0.00001 -0.00004 1.97754 A17 1.92579 0.00018 0.00000 0.00007 0.00007 1.92586 A18 1.90473 -0.00039 0.00001 0.00009 0.00010 1.90482 A19 1.94051 -0.00013 0.00006 -0.00007 -0.00001 1.94050 A20 1.87208 -0.00010 0.00001 -0.00015 -0.00014 1.87194 A21 1.83662 0.00006 -0.00003 0.00005 0.00003 1.83665 A22 2.11766 -0.00061 -0.00002 -0.00020 -0.00022 2.11744 A23 2.01100 0.00030 -0.00011 0.00020 0.00009 2.01109 A24 1.62932 0.00038 -0.00002 0.00008 0.00007 1.62939 A25 2.10764 0.00026 0.00009 -0.00004 0.00005 2.10769 A26 1.66473 0.00040 0.00040 0.00018 0.00057 1.66530 A27 1.70421 -0.00066 -0.00029 -0.00015 -0.00044 1.70377 A28 2.06747 0.00037 -0.00005 0.00002 -0.00003 2.06744 A29 2.07485 -0.00012 -0.00014 -0.00003 -0.00017 2.07467 A30 2.12226 -0.00019 0.00014 -0.00001 0.00013 2.12239 A31 1.75290 0.00040 -0.00007 -0.00023 -0.00031 1.75259 A32 1.88259 -0.00098 -0.00006 0.00015 0.00009 1.88268 A33 1.43382 0.00052 -0.00021 0.00008 -0.00014 1.43368 A34 1.91575 0.00020 -0.00002 0.00004 0.00001 1.91577 A35 1.95256 -0.00011 -0.00001 -0.00005 -0.00006 1.95250 A36 2.34527 -0.00002 0.00018 -0.00002 0.00016 2.34543 A37 1.86431 -0.00010 0.00001 -0.00002 -0.00001 1.86431 A38 1.88818 0.00013 0.00000 -0.00007 -0.00007 1.88811 A39 1.89531 -0.00005 -0.00009 0.00019 0.00011 1.89542 A40 1.85798 -0.00015 -0.00008 0.00004 -0.00004 1.85794 A41 2.03143 -0.00003 0.00012 -0.00021 -0.00009 2.03134 A42 1.88773 0.00016 0.00001 0.00011 0.00012 1.88785 A43 1.89584 -0.00008 0.00002 -0.00004 -0.00002 1.89582 A44 1.88378 -0.00101 0.00001 -0.00013 -0.00012 1.88366 A45 1.75243 0.00042 -0.00030 0.00045 0.00015 1.75257 A46 1.43623 0.00054 -0.00002 -0.00006 -0.00008 1.43615 A47 1.91557 0.00019 0.00001 -0.00005 -0.00004 1.91553 A48 2.34421 -0.00001 0.00015 0.00011 0.00026 2.34447 A49 1.95237 -0.00011 -0.00006 -0.00013 -0.00018 1.95219 A50 1.86426 -0.00011 0.00003 0.00001 0.00004 1.86430 D1 -0.54373 0.00025 -0.00034 -0.00008 -0.00043 -0.54415 D2 2.94026 0.00035 -0.00012 0.00001 -0.00011 2.94015 D3 1.15721 0.00081 -0.00035 -0.00009 -0.00044 1.15677 D4 2.80717 -0.00012 -0.00022 -0.00008 -0.00030 2.80687 D5 0.00798 -0.00002 0.00001 0.00001 0.00001 0.00799 D6 -1.77507 0.00044 -0.00023 -0.00009 -0.00031 -1.77539 D7 -0.00002 0.00000 0.00018 0.00022 0.00041 0.00039 D8 -2.93890 -0.00035 0.00047 0.00031 0.00078 -2.93812 D9 2.93802 0.00036 0.00011 0.00024 0.00034 2.93836 D10 -0.00086 0.00000 0.00039 0.00032 0.00071 -0.00015 D11 0.52008 -0.00027 0.00002 -0.00055 -0.00054 0.51955 D12 2.70087 0.00013 0.00008 -0.00050 -0.00042 2.70045 D13 -1.58292 0.00007 -0.00002 -0.00057 -0.00059 -1.58350 D14 -2.94625 -0.00035 -0.00014 -0.00062 -0.00076 -2.94701 D15 -0.76546 0.00005 -0.00007 -0.00057 -0.00065 -0.76611 D16 1.23394 -0.00001 -0.00017 -0.00064 -0.00081 1.23312 D17 -1.20045 -0.00084 -0.00035 -0.00060 -0.00095 -1.20140 D18 0.98034 -0.00044 -0.00029 -0.00054 -0.00083 0.97951 D19 2.97974 -0.00050 -0.00038 -0.00061 -0.00100 2.97874 D20 -1.00666 0.00025 0.00017 -0.00050 -0.00033 -1.00699 D21 0.99826 0.00028 0.00005 -0.00040 -0.00035 0.99790 D22 2.93432 0.00022 0.00001 -0.00057 -0.00056 2.93376 D23 1.12097 -0.00028 0.00017 -0.00055 -0.00038 1.12059 D24 3.12589 -0.00024 0.00006 -0.00046 -0.00040 3.12548 D25 -1.22123 -0.00031 0.00002 -0.00063 -0.00061 -1.22184 D26 -3.13684 -0.00001 -0.00005 -0.00057 -0.00063 -3.13747 D27 -1.13192 0.00003 -0.00017 -0.00048 -0.00065 -1.13257 D28 0.80414 -0.00004 -0.00021 -0.00065 -0.00086 0.80329 D29 -0.00354 0.00001 0.00040 0.00095 0.00134 -0.00220 D30 2.18515 0.00023 0.00044 0.00092 0.00136 2.18650 D31 -2.08810 0.00018 0.00041 0.00107 0.00148 -2.08662 D32 -2.19237 -0.00023 0.00032 0.00099 0.00131 -2.19105 D33 -0.00368 0.00000 0.00036 0.00096 0.00132 -0.00235 D34 2.00626 -0.00005 0.00034 0.00111 0.00145 2.00771 D35 2.08073 -0.00018 0.00046 0.00082 0.00128 2.08201 D36 -2.01377 0.00005 0.00050 0.00079 0.00129 -2.01247 D37 -0.00383 0.00000 0.00047 0.00094 0.00142 -0.00241 D38 -0.51438 0.00024 -0.00061 -0.00089 -0.00150 -0.51588 D39 2.94919 0.00035 -0.00050 -0.00075 -0.00125 2.94794 D40 1.20260 0.00086 -0.00015 -0.00066 -0.00081 1.20179 D41 -2.69516 -0.00016 -0.00062 -0.00093 -0.00155 -2.69671 D42 0.76841 -0.00005 -0.00051 -0.00079 -0.00131 0.76711 D43 -0.97817 0.00046 -0.00016 -0.00070 -0.00086 -0.97904 D44 1.58879 -0.00010 -0.00062 -0.00087 -0.00150 1.58729 D45 -1.23082 0.00001 -0.00052 -0.00074 -0.00125 -1.23208 D46 -2.97741 0.00052 -0.00017 -0.00064 -0.00081 -2.97822 D47 0.54187 -0.00025 0.00030 0.00027 0.00057 0.54244 D48 -2.80820 0.00013 -0.00003 0.00018 0.00015 -2.80805 D49 -2.93935 -0.00036 0.00015 0.00016 0.00031 -2.93904 D50 -0.00624 0.00001 -0.00018 0.00008 -0.00011 -0.00635 D51 -1.15540 -0.00084 0.00007 0.00009 0.00017 -1.15523 D52 1.77771 -0.00046 -0.00026 0.00001 -0.00025 1.77746 D53 -3.12381 0.00024 0.00003 -0.00046 -0.00043 -3.12425 D54 -1.11890 0.00029 -0.00006 -0.00047 -0.00052 -1.11942 D55 1.22350 0.00031 0.00006 -0.00044 -0.00038 1.22312 D56 -0.99591 -0.00027 0.00006 -0.00063 -0.00057 -0.99649 D57 1.00900 -0.00022 -0.00003 -0.00064 -0.00066 1.00834 D58 -2.93178 -0.00020 0.00009 -0.00061 -0.00052 -2.93230 D59 1.13459 -0.00005 0.00018 -0.00066 -0.00048 1.13411 D60 3.13951 0.00000 0.00010 -0.00067 -0.00057 3.13894 D61 -0.80128 0.00002 0.00022 -0.00064 -0.00043 -0.80170 D62 1.91317 -0.00070 -0.00052 0.00008 -0.00044 1.91273 D63 -0.06654 0.00014 -0.00041 0.00000 -0.00041 -0.06694 D64 -2.87498 0.00000 -0.00078 0.00006 -0.00072 -2.87570 D65 -0.00145 0.00001 -0.00002 0.00067 0.00064 -0.00081 D66 -1.89581 -0.00007 0.00031 0.00024 0.00055 -1.89526 D67 1.68851 -0.00025 0.00003 0.00049 0.00052 1.68903 D68 1.89296 0.00008 -0.00015 0.00049 0.00034 1.89330 D69 -0.00140 0.00000 0.00018 0.00006 0.00024 -0.00116 D70 -2.70027 -0.00017 -0.00010 0.00031 0.00021 -2.70005 D71 -1.68712 0.00026 0.00027 0.00041 0.00068 -1.68644 D72 2.70171 0.00018 0.00060 -0.00002 0.00058 2.70229 D73 0.00284 0.00000 0.00033 0.00023 0.00055 0.00339 D74 2.13141 -0.00007 0.00044 0.00005 0.00049 2.13190 D75 -1.93227 -0.00004 0.00053 -0.00013 0.00040 -1.93187 D76 0.10606 -0.00024 0.00047 -0.00006 0.00040 0.10646 D77 -0.10687 0.00024 -0.00036 0.00010 -0.00026 -0.10714 D78 -2.13253 0.00009 -0.00032 0.00011 -0.00022 -2.13274 D79 1.93111 0.00006 -0.00049 0.00032 -0.00017 1.93093 D80 -1.91200 0.00073 0.00025 -0.00015 0.00010 -1.91190 D81 0.06875 -0.00014 0.00012 -0.00010 0.00002 0.06877 D82 2.87373 0.00000 0.00039 -0.00023 0.00016 2.87389 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.829302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670957 -0.714382 1.479430 2 6 0 -1.160443 -1.307763 0.349781 3 6 0 -2.204471 -0.629106 -0.502054 4 6 0 -2.120608 0.909820 -0.458894 5 6 0 -1.013666 1.422565 0.428645 6 6 0 -0.593879 0.716284 1.520520 7 1 0 -0.169065 -1.289187 2.252574 8 1 0 -1.064853 -2.383073 0.199004 9 1 0 -2.162035 -0.987302 -1.547480 10 1 0 -2.033912 1.319004 -1.482666 11 1 0 -0.801964 2.487983 0.338734 12 1 0 -0.035661 1.188607 2.323860 13 6 0 0.583236 0.691073 -0.919995 14 8 0 1.728769 1.085135 -0.196249 15 6 0 2.343806 -0.130586 0.312619 16 6 0 0.506953 -0.681947 -0.958747 17 1 0 3.373391 -0.176691 -0.063565 18 1 0 2.221326 -0.154906 1.403211 19 8 0 1.600644 -1.240224 -0.263021 20 1 0 -3.076602 1.316036 -0.061891 21 1 0 -3.199177 -0.950792 -0.123117 22 1 0 0.214640 1.479709 -1.543828 23 1 0 0.057069 -1.388005 -1.626850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366676 0.000000 3 C 2.507033 1.508706 0.000000 4 C 2.914896 2.548243 1.541813 0.000000 5 C 2.405855 2.735407 2.548248 1.508626 0.000000 6 C 1.433329 2.405907 2.914598 2.507276 1.366471 7 H 1.086301 2.145646 3.488060 3.999526 3.375450 8 H 2.139901 1.090029 2.206040 3.520027 3.812904 9 H 3.385260 2.169212 1.105903 2.187649 3.321337 10 H 3.842697 3.319746 2.187652 1.105919 2.169040 11 H 3.401983 3.812652 3.519970 2.205817 1.089962 12 H 2.176701 3.375498 3.999201 3.488330 2.145477 13 C 3.050498 2.940763 3.112693 2.751588 2.214499 14 O 3.435817 3.790996 4.301455 3.862307 2.832896 15 C 3.284974 3.696875 4.647476 4.648512 3.701129 16 C 2.707994 2.210000 2.750124 3.112499 2.943825 17 H 4.361960 4.691037 5.613332 5.614340 4.695334 18 H 2.946883 3.724937 4.841754 4.842877 3.728722 19 O 2.910810 2.829079 3.861282 4.302182 3.795189 20 H 3.505053 3.274975 2.176679 1.112002 2.123129 21 H 3.002656 2.123087 1.111987 2.176679 3.273182 22 H 3.839062 3.639588 3.374091 2.637278 2.324360 23 H 3.260792 2.322896 2.637358 3.374374 3.642916 6 7 8 9 10 6 C 0.000000 7 H 2.176760 0.000000 8 H 3.402092 2.493226 0.000000 9 H 3.843688 4.301567 2.490420 0.000000 10 H 3.384685 4.922635 4.180008 2.310771 0.000000 11 H 2.139821 4.281397 4.880146 4.181531 2.490322 12 H 1.086303 2.482406 4.281489 4.923751 4.301123 13 C 2.709677 3.814784 3.663159 3.278291 2.749611 14 O 2.911707 3.903320 4.470908 4.610767 3.983382 15 C 3.287279 3.379393 4.087244 4.949397 4.948614 16 C 3.051826 3.337413 2.589362 2.750153 3.276323 17 H 4.364168 4.376202 4.963373 5.787921 5.787044 18 H 2.949256 2.778845 4.148954 5.349141 5.348621 19 O 3.438731 3.076115 2.936741 3.983912 4.609467 20 H 3.004603 4.538470 4.218840 2.889424 1.762331 21 H 3.502607 3.865230 2.590469 1.762330 2.891053 22 H 3.259869 4.714518 4.426698 3.425600 2.255117 23 H 3.841576 3.887266 2.362756 2.256388 3.423579 11 12 13 14 15 11 H 0.000000 12 H 2.493256 0.000000 13 C 2.594622 3.339636 0.000000 14 O 2.942584 3.078127 1.411148 0.000000 15 C 4.093099 3.383374 2.300884 1.454371 0.000000 16 C 3.666766 3.816924 1.375683 2.279653 2.300956 17 H 4.969500 4.380123 3.044906 2.077160 1.097126 18 H 4.154305 2.783273 2.965856 2.082927 1.097717 19 O 4.475954 3.907514 2.279614 2.329843 1.454286 20 H 2.589969 3.867218 3.810687 4.812791 5.622615 21 H 4.217239 4.535698 4.199688 5.332447 5.620254 22 H 2.365193 3.886695 1.070970 2.065004 3.251583 23 H 4.429982 4.717589 2.258110 3.310230 3.251432 16 17 18 19 20 16 C 0.000000 17 H 3.045177 0.000000 18 H 2.965753 1.865251 0.000000 19 O 1.411336 2.076901 2.083144 0.000000 20 H 4.199780 6.620472 5.690187 5.333999 0.000000 21 H 3.808668 6.618264 5.687263 4.810574 2.270965 22 H 2.258433 3.861677 3.922217 3.310515 3.613198 23 H 1.071109 3.861234 3.922475 2.065065 4.425023 21 22 23 21 H 0.000000 22 H 4.424917 0.000000 23 H 3.613240 2.873239 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588281 0.713581 1.441414 2 6 0 1.019245 1.367183 0.321201 3 6 0 2.079914 0.773777 -0.572692 4 6 0 2.081823 -0.768031 -0.576201 5 6 0 1.024693 -1.368215 0.317223 6 6 0 0.590963 -0.719744 1.439099 7 1 0 0.072766 1.235908 2.242331 8 1 0 0.861323 2.439571 0.206269 9 1 0 1.994696 1.160504 -1.605262 10 1 0 1.995125 -1.150261 -1.610338 11 1 0 0.869991 -2.440560 0.198226 12 1 0 0.077501 -1.246490 2.238442 13 6 0 -0.639506 -0.686319 -0.974855 14 8 0 -1.745316 -1.165254 -0.240591 15 6 0 -2.414891 -0.001607 0.318684 16 6 0 -0.639757 0.689361 -0.972000 17 1 0 -3.453530 -0.001542 -0.034750 18 1 0 -2.269817 -0.003497 1.406770 19 8 0 -1.746834 1.164585 -0.236873 20 1 0 3.067275 -1.132210 -0.211775 21 1 0 3.063560 1.138739 -0.204240 22 1 0 -0.241981 -1.433984 -1.630560 23 1 0 -0.244305 1.439252 -1.626642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494760 1.0774991 0.9882168 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 381.9306399638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000076 0.000017 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) = -0.944451328161E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9997 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 -0.000007903 -0.000063721 -0.000011795 2 6 -0.015045515 -0.005656212 0.011840934 3 6 0.000007467 0.000035005 0.000012891 4 6 -0.000006962 -0.000031200 0.000027685 5 6 -0.014295615 0.006560029 0.012012937 6 6 0.000003453 0.000026516 0.000008248 7 1 -0.000022583 0.000016849 -0.000016479 8 1 0.000001753 0.000017564 0.000005617 9 1 0.000008155 0.000000626 -0.000006253 10 1 0.000004668 0.000002458 -0.000008018 11 1 0.000011161 -0.000014978 0.000004896 12 1 -0.000009422 -0.000008390 -0.000009760 13 6 0.014298413 -0.006516314 -0.012037593 14 8 -0.000001977 -0.000007117 -0.000019423 15 6 -0.000036846 0.000003209 -0.000016231 16 6 0.015033091 0.005639205 -0.011827120 17 1 0.000019477 0.000009004 0.000011001 18 1 0.000018433 -0.000010723 0.000003163 19 8 0.000009313 -0.000002517 0.000008070 20 1 0.000006329 -0.000002398 0.000005663 21 1 -0.000001715 -0.000001596 0.000008308 22 1 -0.000002106 0.000011279 0.000002890 23 1 0.000008929 -0.000006581 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.015045515 RMS 0.004784906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019499469 RMS 0.002218619 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -2.24D-07 DEPred=-1.83D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.99D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00493 0.00970 0.01417 0.01533 Eigenvalues --- 0.01633 0.01674 0.01968 0.02322 0.02558 Eigenvalues --- 0.02674 0.02848 0.03342 0.03927 0.04071 Eigenvalues --- 0.04786 0.05170 0.06668 0.07042 0.07401 Eigenvalues --- 0.07488 0.07853 0.08082 0.08534 0.09078 Eigenvalues --- 0.09647 0.10225 0.10421 0.11091 0.11517 Eigenvalues --- 0.11768 0.12296 0.12948 0.14705 0.15127 Eigenvalues --- 0.15791 0.19416 0.20206 0.25521 0.26442 Eigenvalues --- 0.31705 0.32708 0.33376 0.33668 0.33861 Eigenvalues --- 0.33947 0.34004 0.34088 0.34288 0.34316 Eigenvalues --- 0.34511 0.34872 0.35147 0.35514 0.38732 Eigenvalues --- 0.38929 0.42826 0.45383 0.49700 0.53049 Eigenvalues --- 0.603761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.44609820D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27161 -0.18539 -0.22919 0.13760 0.00538 Iteration 1 RMS(Cart)= 0.00024571 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58264 0.00031 -0.00003 -0.00007 -0.00010 2.58255 R2 2.70860 0.00077 0.00010 -0.00001 0.00009 2.70869 R3 2.05281 -0.00003 -0.00008 -0.00003 -0.00011 2.05270 R4 2.85104 0.00027 0.00001 0.00003 0.00004 2.85108 R5 2.05986 -0.00002 0.00000 -0.00004 -0.00004 2.05982 R6 4.17629 0.01950 0.00000 0.00000 0.00000 4.17629 R7 2.91360 0.00069 -0.00002 -0.00007 -0.00010 2.91351 R8 2.08985 0.00001 0.00001 0.00001 0.00002 2.08988 R9 2.10135 0.00000 0.00000 0.00002 0.00002 2.10137 R10 2.85089 0.00026 -0.00001 0.00000 -0.00001 2.85088 R11 2.08988 0.00001 0.00000 0.00002 0.00002 2.08990 R12 2.10138 0.00000 -0.00001 0.00001 -0.00001 2.10137 R13 2.58226 0.00036 0.00003 -0.00004 -0.00001 2.58225 R14 2.05973 -0.00001 0.00001 -0.00004 -0.00003 2.05970 R15 4.18480 0.01937 0.00000 0.00000 0.00000 4.18480 R16 2.05281 -0.00002 -0.00005 -0.00001 -0.00006 2.05275 R17 2.66668 0.00002 -0.00005 0.00001 -0.00004 2.66664 R18 2.59966 -0.00135 0.00004 -0.00001 0.00003 2.59970 R19 2.02384 0.00001 0.00000 0.00002 0.00002 2.02386 R20 2.74836 -0.00007 0.00000 -0.00002 -0.00002 2.74835 R21 2.07327 0.00001 0.00004 0.00001 0.00005 2.07332 R22 2.07438 0.00000 0.00004 -0.00002 0.00002 2.07440 R23 2.74820 -0.00007 -0.00002 -0.00001 -0.00003 2.74817 R24 2.66704 0.00004 -0.00001 0.00005 0.00004 2.66707 R25 2.02410 0.00000 -0.00001 0.00001 0.00000 2.02410 A1 2.06727 0.00034 -0.00005 0.00001 -0.00004 2.06723 A2 2.12236 -0.00017 0.00009 0.00000 0.00009 2.12246 A3 2.07477 -0.00010 -0.00006 0.00002 -0.00004 2.07473 A4 2.11675 -0.00060 -0.00007 0.00000 -0.00007 2.11668 A5 2.10742 0.00027 0.00006 -0.00004 0.00002 2.10745 A6 1.66718 0.00036 0.00023 -0.00001 0.00021 1.66739 A7 2.01124 0.00029 -0.00005 0.00005 0.00001 2.01124 A8 1.63125 0.00038 -0.00007 -0.00001 -0.00008 1.63117 A9 1.70246 -0.00063 -0.00002 -0.00001 -0.00003 1.70243 A10 1.97745 0.00034 0.00002 0.00001 0.00004 1.97749 A11 1.94066 -0.00012 -0.00002 -0.00001 -0.00003 1.94063 A12 1.87180 -0.00010 -0.00007 0.00002 -0.00005 1.87175 A13 1.92587 0.00017 0.00003 -0.00005 -0.00002 1.92586 A14 1.90484 -0.00039 0.00004 -0.00002 0.00001 1.90485 A15 1.83668 0.00006 -0.00001 0.00005 0.00004 1.83673 A16 1.97754 0.00033 -0.00002 0.00001 -0.00001 1.97752 A17 1.92586 0.00019 0.00003 -0.00003 0.00000 1.92586 A18 1.90482 -0.00040 0.00004 -0.00002 0.00002 1.90484 A19 1.94050 -0.00013 -0.00001 0.00001 -0.00001 1.94049 A20 1.87194 -0.00009 -0.00005 0.00000 -0.00005 1.87189 A21 1.83665 0.00006 0.00002 0.00003 0.00005 1.83670 A22 2.11744 -0.00062 -0.00009 -0.00006 -0.00015 2.11729 A23 2.01109 0.00030 0.00003 0.00011 0.00014 2.01123 A24 1.62939 0.00040 0.00005 0.00007 0.00012 1.62951 A25 2.10769 0.00027 0.00002 -0.00004 -0.00001 2.10768 A26 1.66530 0.00036 0.00017 -0.00002 0.00015 1.66545 A27 1.70377 -0.00066 -0.00012 -0.00008 -0.00021 1.70356 A28 2.06744 0.00035 -0.00001 0.00002 0.00001 2.06745 A29 2.07467 -0.00010 -0.00008 0.00002 -0.00007 2.07461 A30 2.12239 -0.00018 0.00006 0.00000 0.00006 2.12245 A31 1.75259 0.00041 0.00008 -0.00005 0.00003 1.75262 A32 1.88268 -0.00099 -0.00004 0.00003 0.00000 1.88267 A33 1.43368 0.00052 -0.00014 0.00002 -0.00013 1.43356 A34 1.91577 0.00020 0.00000 0.00001 0.00001 1.91577 A35 1.95250 -0.00010 -0.00006 0.00001 -0.00004 1.95246 A36 2.34543 -0.00003 0.00011 -0.00003 0.00008 2.34552 A37 1.86431 -0.00010 0.00000 0.00002 0.00002 1.86432 A38 1.88811 0.00014 -0.00004 0.00000 -0.00005 1.88806 A39 1.89542 -0.00006 0.00007 0.00007 0.00014 1.89556 A40 1.85794 -0.00015 0.00000 -0.00001 -0.00001 1.85793 A41 2.03134 -0.00002 -0.00009 -0.00011 -0.00019 2.03114 A42 1.88785 0.00015 0.00007 0.00007 0.00014 1.88799 A43 1.89582 -0.00007 -0.00001 -0.00001 -0.00002 1.89580 A44 1.88366 -0.00101 0.00002 -0.00004 -0.00001 1.88365 A45 1.75257 0.00041 -0.00006 0.00017 0.00011 1.75268 A46 1.43615 0.00054 0.00002 -0.00001 0.00000 1.43615 A47 1.91553 0.00020 -0.00001 -0.00003 -0.00004 1.91549 A48 2.34447 -0.00003 0.00009 0.00002 0.00011 2.34458 A49 1.95219 -0.00011 -0.00007 -0.00003 -0.00010 1.95209 A50 1.86430 -0.00011 0.00000 0.00002 0.00002 1.86432 D1 -0.54415 0.00026 -0.00024 -0.00001 -0.00025 -0.54441 D2 2.94015 0.00036 -0.00006 -0.00006 -0.00012 2.94003 D3 1.15677 0.00082 -0.00019 -0.00003 -0.00022 1.15655 D4 2.80687 -0.00012 -0.00016 -0.00017 -0.00033 2.80655 D5 0.00799 -0.00002 0.00002 -0.00022 -0.00020 0.00779 D6 -1.77539 0.00044 -0.00011 -0.00019 -0.00030 -1.77568 D7 0.00039 0.00000 0.00010 0.00013 0.00023 0.00061 D8 -2.93812 -0.00036 0.00023 -0.00005 0.00018 -2.93794 D9 2.93836 0.00036 0.00004 0.00028 0.00032 2.93867 D10 -0.00015 0.00000 0.00017 0.00010 0.00027 0.00012 D11 0.51955 -0.00027 0.00012 -0.00025 -0.00013 0.51942 D12 2.70045 0.00013 0.00016 -0.00031 -0.00014 2.70031 D13 -1.58350 0.00008 0.00011 -0.00024 -0.00013 -1.58364 D14 -2.94701 -0.00035 -0.00003 -0.00021 -0.00025 -2.94726 D15 -0.76611 0.00005 0.00001 -0.00027 -0.00026 -0.76637 D16 1.23312 -0.00001 -0.00004 -0.00021 -0.00025 1.23287 D17 -1.20140 -0.00083 -0.00010 -0.00022 -0.00032 -1.20172 D18 0.97951 -0.00043 -0.00005 -0.00028 -0.00033 0.97917 D19 2.97874 -0.00049 -0.00011 -0.00022 -0.00032 2.97841 D20 -1.00699 0.00022 0.00009 -0.00016 -0.00008 -1.00707 D21 0.99790 0.00027 0.00005 -0.00013 -0.00008 0.99783 D22 2.93376 0.00020 -0.00001 -0.00018 -0.00019 2.93357 D23 1.12059 -0.00029 0.00004 -0.00017 -0.00013 1.12046 D24 3.12548 -0.00024 0.00001 -0.00014 -0.00013 3.12535 D25 -1.22184 -0.00030 -0.00006 -0.00018 -0.00024 -1.22209 D26 -3.13747 -0.00001 -0.00002 -0.00012 -0.00014 -3.13761 D27 -1.13257 0.00004 -0.00006 -0.00009 -0.00014 -1.13271 D28 0.80329 -0.00002 -0.00012 -0.00013 -0.00026 0.80303 D29 -0.00220 0.00001 0.00015 0.00036 0.00051 -0.00169 D30 2.18650 0.00024 0.00014 0.00036 0.00049 2.18700 D31 -2.08662 0.00018 0.00020 0.00037 0.00057 -2.08605 D32 -2.19105 -0.00023 0.00013 0.00040 0.00053 -2.19052 D33 -0.00235 0.00000 0.00012 0.00040 0.00051 -0.00184 D34 2.00771 -0.00005 0.00018 0.00041 0.00059 2.00830 D35 2.08201 -0.00017 0.00010 0.00038 0.00048 2.08249 D36 -2.01247 0.00006 0.00009 0.00037 0.00046 -2.01201 D37 -0.00241 0.00000 0.00015 0.00039 0.00054 -0.00187 D38 -0.51588 0.00027 -0.00029 -0.00027 -0.00056 -0.51644 D39 2.94794 0.00036 -0.00019 -0.00030 -0.00048 2.94745 D40 1.20179 0.00086 -0.00008 -0.00025 -0.00033 1.20146 D41 -2.69671 -0.00013 -0.00030 -0.00024 -0.00055 -2.69725 D42 0.76711 -0.00004 -0.00020 -0.00027 -0.00047 0.76664 D43 -0.97904 0.00045 -0.00009 -0.00023 -0.00032 -0.97935 D44 1.58729 -0.00008 -0.00030 -0.00029 -0.00058 1.58671 D45 -1.23208 0.00001 -0.00019 -0.00031 -0.00050 -1.23258 D46 -2.97822 0.00050 -0.00008 -0.00027 -0.00035 -2.97857 D47 0.54244 -0.00026 0.00018 0.00002 0.00019 0.54263 D48 -2.80805 0.00012 0.00002 0.00021 0.00023 -2.80783 D49 -2.93904 -0.00036 0.00007 0.00007 0.00014 -2.93890 D50 -0.00635 0.00002 -0.00009 0.00026 0.00017 -0.00618 D51 -1.15523 -0.00085 0.00003 -0.00005 -0.00002 -1.15525 D52 1.77746 -0.00047 -0.00013 0.00014 0.00002 1.77748 D53 -3.12425 0.00024 0.00001 -0.00012 -0.00011 -3.12436 D54 -1.11942 0.00029 0.00003 -0.00012 -0.00009 -1.11951 D55 1.22312 0.00031 0.00010 -0.00014 -0.00004 1.22308 D56 -0.99649 -0.00027 -0.00005 -0.00018 -0.00023 -0.99671 D57 1.00834 -0.00023 -0.00003 -0.00018 -0.00021 1.00813 D58 -2.93230 -0.00021 0.00004 -0.00019 -0.00016 -2.93246 D59 1.13411 -0.00004 -0.00001 -0.00024 -0.00025 1.13387 D60 3.13894 0.00000 0.00001 -0.00024 -0.00023 3.13871 D61 -0.80170 0.00002 0.00007 -0.00025 -0.00018 -0.80189 D62 1.91273 -0.00070 -0.00013 0.00006 -0.00007 1.91266 D63 -0.06694 0.00014 -0.00012 0.00005 -0.00008 -0.06702 D64 -2.87570 0.00001 -0.00027 0.00006 -0.00020 -2.87591 D65 -0.00081 -0.00001 -0.00004 0.00019 0.00015 -0.00065 D66 -1.89526 -0.00008 0.00002 0.00003 0.00005 -1.89521 D67 1.68903 -0.00025 0.00004 0.00015 0.00019 1.68922 D68 1.89330 0.00007 0.00003 0.00015 0.00019 1.89348 D69 -0.00116 0.00000 0.00009 -0.00001 0.00008 -0.00108 D70 -2.70005 -0.00017 0.00012 0.00011 0.00022 -2.69983 D71 -1.68644 0.00025 0.00016 0.00014 0.00031 -1.68614 D72 2.70229 0.00018 0.00022 -0.00002 0.00020 2.70249 D73 0.00339 0.00000 0.00025 0.00010 0.00034 0.00374 D74 2.13190 -0.00007 0.00017 0.00001 0.00019 2.13209 D75 -1.93187 -0.00005 0.00008 -0.00008 0.00001 -1.93187 D76 0.10646 -0.00024 0.00011 -0.00006 0.00005 0.10651 D77 -0.10714 0.00024 -0.00006 0.00005 0.00000 -0.10714 D78 -2.13274 0.00009 -0.00004 0.00003 -0.00001 -2.13276 D79 1.93093 0.00006 0.00003 0.00012 0.00015 1.93108 D80 -1.91190 0.00073 -0.00002 -0.00006 -0.00007 -1.91198 D81 0.06877 -0.00014 -0.00002 -0.00003 -0.00005 0.06873 D82 2.87389 -0.00001 0.00000 -0.00010 -0.00010 2.87379 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.738673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.4333 -DE/DX = 0.0008 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5087 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(2,16) 2.21 -DE/DX = 0.0195 ! ! R7 R(3,4) 1.5418 -DE/DX = 0.0007 ! ! R8 R(3,9) 1.1059 -DE/DX = 0.0 ! ! R9 R(3,21) 1.112 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5086 -DE/DX = 0.0003 ! ! R11 R(4,10) 1.1059 -DE/DX = 0.0 ! ! R12 R(4,20) 1.112 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3665 -DE/DX = 0.0004 ! ! R14 R(5,11) 1.09 -DE/DX = 0.0 ! ! R15 R(5,13) 2.2145 -DE/DX = 0.0194 ! ! R16 R(6,12) 1.0863 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3757 -DE/DX = -0.0014 ! ! R19 R(13,22) 1.071 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4544 -DE/DX = -0.0001 ! ! R21 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0977 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4543 -DE/DX = -0.0001 ! ! R24 R(16,19) 1.4113 -DE/DX = 0.0 ! ! R25 R(16,23) 1.0711 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4458 -DE/DX = 0.0003 ! ! A2 A(2,1,7) 121.6023 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 118.8755 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.2807 -DE/DX = -0.0006 ! ! A5 A(1,2,8) 120.7465 -DE/DX = 0.0003 ! ! A6 A(1,2,16) 95.5224 -DE/DX = 0.0004 ! ! A7 A(3,2,8) 115.2354 -DE/DX = 0.0003 ! ! A8 A(3,2,16) 93.4637 -DE/DX = 0.0004 ! ! A9 A(8,2,16) 97.544 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 113.2996 -DE/DX = 0.0003 ! ! A11 A(2,3,9) 111.1915 -DE/DX = -0.0001 ! ! A12 A(2,3,21) 107.2464 -DE/DX = -0.0001 ! ! A13 A(4,3,9) 110.3444 -DE/DX = 0.0002 ! ! A14 A(4,3,21) 109.1392 -DE/DX = -0.0004 ! ! A15 A(9,3,21) 105.2342 -DE/DX = 0.0001 ! ! A16 A(3,4,5) 113.3045 -DE/DX = 0.0003 ! ! A17 A(3,4,10) 110.3438 -DE/DX = 0.0002 ! ! A18 A(3,4,20) 109.1383 -DE/DX = -0.0004 ! ! A19 A(5,4,10) 111.1824 -DE/DX = -0.0001 ! ! A20 A(5,4,20) 107.254 -DE/DX = -0.0001 ! ! A21 A(10,4,20) 105.2322 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 121.3206 -DE/DX = -0.0006 ! ! A23 A(4,5,11) 115.227 -DE/DX = 0.0003 ! ! A24 A(4,5,13) 93.3571 -DE/DX = 0.0004 ! ! A25 A(6,5,11) 120.7619 -DE/DX = 0.0003 ! ! A26 A(6,5,13) 95.4147 -DE/DX = 0.0004 ! ! A27 A(11,5,13) 97.6189 -DE/DX = -0.0007 ! ! A28 A(1,6,5) 118.4556 -DE/DX = 0.0004 ! ! A29 A(1,6,12) 118.87 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.6037 -DE/DX = -0.0002 ! ! A31 A(5,13,14) 100.416 -DE/DX = 0.0004 ! ! A32 A(5,13,16) 107.8694 -DE/DX = -0.001 ! ! A33 A(5,13,22) 82.144 -DE/DX = 0.0005 ! ! A34 A(14,13,16) 109.7654 -DE/DX = 0.0002 ! ! A35 A(14,13,22) 111.8701 -DE/DX = -0.0001 ! ! A36 A(16,13,22) 134.3834 -DE/DX = 0.0 ! ! A37 A(13,14,15) 106.8168 -DE/DX = -0.0001 ! ! A38 A(14,15,17) 108.1805 -DE/DX = 0.0001 ! ! A39 A(14,15,18) 108.5995 -DE/DX = -0.0001 ! ! A40 A(14,15,19) 106.452 -DE/DX = -0.0001 ! ! A41 A(17,15,18) 116.3871 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.166 -DE/DX = 0.0002 ! ! A43 A(18,15,19) 108.6226 -DE/DX = -0.0001 ! ! A44 A(2,16,13) 107.9257 -DE/DX = -0.001 ! ! A45 A(2,16,19) 100.4151 -DE/DX = 0.0004 ! ! A46 A(2,16,23) 82.2854 -DE/DX = 0.0005 ! ! A47 A(13,16,19) 109.7516 -DE/DX = 0.0002 ! ! A48 A(13,16,23) 134.3283 -DE/DX = 0.0 ! ! A49 A(19,16,23) 111.8522 -DE/DX = -0.0001 ! ! A50 A(15,19,16) 106.8163 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -31.1778 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) 168.4581 -DE/DX = 0.0004 ! ! D3 D(6,1,2,16) 66.2781 -DE/DX = 0.0008 ! ! D4 D(7,1,2,3) 160.8221 -DE/DX = -0.0001 ! ! D5 D(7,1,2,8) 0.458 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -101.7221 -DE/DX = 0.0004 ! ! D7 D(2,1,6,5) 0.0222 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -168.3418 -DE/DX = -0.0004 ! ! D9 D(7,1,6,5) 168.3555 -DE/DX = 0.0004 ! ! D10 D(7,1,6,12) -0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.7678 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) 154.7244 -DE/DX = 0.0001 ! ! D13 D(1,2,3,21) -90.7281 -DE/DX = 0.0001 ! ! D14 D(8,2,3,4) -168.8515 -DE/DX = -0.0004 ! ! D15 D(8,2,3,9) -43.8949 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 70.6527 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -68.835 -DE/DX = -0.0008 ! ! D18 D(16,2,3,9) 56.1216 -DE/DX = -0.0004 ! ! D19 D(16,2,3,21) 170.6692 -DE/DX = -0.0005 ! ! D20 D(1,2,16,13) -57.6965 -DE/DX = 0.0002 ! ! D21 D(1,2,16,19) 57.1756 -DE/DX = 0.0003 ! ! D22 D(1,2,16,23) 168.0921 -DE/DX = 0.0002 ! ! D23 D(3,2,16,13) 64.2049 -DE/DX = -0.0003 ! ! D24 D(3,2,16,19) 179.077 -DE/DX = -0.0002 ! ! D25 D(3,2,16,23) -70.0065 -DE/DX = -0.0003 ! ! D26 D(8,2,16,13) -179.7637 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -64.8916 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 46.0249 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.1259 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 125.2774 -DE/DX = 0.0002 ! ! D31 D(2,3,4,20) -119.5545 -DE/DX = 0.0002 ! ! D32 D(9,3,4,5) -125.5382 -DE/DX = -0.0002 ! ! D33 D(9,3,4,10) -0.1348 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.0333 -DE/DX = -0.0001 ! ! D35 D(21,3,4,5) 119.2905 -DE/DX = -0.0002 ! ! D36 D(21,3,4,10) -115.3062 -DE/DX = 0.0001 ! ! D37 D(21,3,4,20) -0.1381 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -29.5576 -DE/DX = 0.0003 ! ! D39 D(3,4,5,11) 168.9043 -DE/DX = 0.0004 ! ! D40 D(3,4,5,13) 68.8576 -DE/DX = 0.0009 ! ! D41 D(10,4,5,6) -154.5098 -DE/DX = -0.0001 ! ! D42 D(10,4,5,11) 43.9521 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -56.0947 -DE/DX = 0.0005 ! ! D44 D(20,4,5,6) 90.9453 -DE/DX = -0.0001 ! ! D45 D(20,4,5,11) -70.5928 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -170.6395 -DE/DX = 0.0005 ! ! D47 D(4,5,6,1) 31.0793 -DE/DX = -0.0003 ! ! D48 D(4,5,6,12) -160.8897 -DE/DX = 0.0001 ! ! D49 D(11,5,6,1) -168.3946 -DE/DX = -0.0004 ! ! D50 D(11,5,6,12) -0.3636 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -66.19 -DE/DX = -0.0009 ! ! D52 D(13,5,6,12) 101.841 -DE/DX = -0.0005 ! ! D53 D(4,5,13,14) -179.0063 -DE/DX = 0.0002 ! ! D54 D(4,5,13,16) -64.1383 -DE/DX = 0.0003 ! ! D55 D(4,5,13,22) 70.0795 -DE/DX = 0.0003 ! ! D56 D(6,5,13,14) -57.0944 -DE/DX = -0.0003 ! ! D57 D(6,5,13,16) 57.7736 -DE/DX = -0.0002 ! ! D58 D(6,5,13,22) -168.0086 -DE/DX = -0.0002 ! ! D59 D(11,5,13,14) 64.9799 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 179.8479 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -45.9343 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 109.5911 -DE/DX = -0.0007 ! ! D63 D(16,13,14,15) -3.8356 -DE/DX = 0.0001 ! ! D64 D(22,13,14,15) -164.7656 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0462 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -108.5902 -DE/DX = -0.0001 ! ! D67 D(5,13,16,23) 96.7744 -DE/DX = -0.0003 ! ! D68 D(14,13,16,2) 108.4778 -DE/DX = 0.0001 ! ! D69 D(14,13,16,19) -0.0663 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -154.7016 -DE/DX = -0.0002 ! ! D71 D(22,13,16,2) -96.6261 -DE/DX = 0.0002 ! ! D72 D(22,13,16,19) 154.8298 -DE/DX = 0.0002 ! ! D73 D(22,13,16,23) 0.1944 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 122.1491 -DE/DX = -0.0001 ! ! D75 D(13,14,15,18) -110.6881 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 6.1 -DE/DX = -0.0002 ! ! D77 D(14,15,19,16) -6.1384 -DE/DX = 0.0002 ! ! D78 D(17,15,19,16) -122.1972 -DE/DX = 0.0001 ! ! D79 D(18,15,19,16) 110.6343 -DE/DX = 0.0001 ! ! D80 D(2,16,19,15) -109.5441 -DE/DX = 0.0007 ! ! D81 D(13,16,19,15) 3.9405 -DE/DX = -0.0001 ! ! D82 D(23,16,19,15) 164.6619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670957 -0.714382 1.479430 2 6 0 -1.160443 -1.307763 0.349781 3 6 0 -2.204471 -0.629106 -0.502054 4 6 0 -2.120608 0.909820 -0.458894 5 6 0 -1.013666 1.422565 0.428645 6 6 0 -0.593879 0.716284 1.520520 7 1 0 -0.169065 -1.289187 2.252574 8 1 0 -1.064853 -2.383073 0.199004 9 1 0 -2.162035 -0.987302 -1.547480 10 1 0 -2.033912 1.319004 -1.482666 11 1 0 -0.801964 2.487983 0.338734 12 1 0 -0.035661 1.188607 2.323860 13 6 0 0.583236 0.691073 -0.919995 14 8 0 1.728769 1.085135 -0.196249 15 6 0 2.343806 -0.130586 0.312619 16 6 0 0.506953 -0.681947 -0.958747 17 1 0 3.373391 -0.176691 -0.063565 18 1 0 2.221326 -0.154906 1.403211 19 8 0 1.600644 -1.240224 -0.263021 20 1 0 -3.076602 1.316036 -0.061891 21 1 0 -3.199177 -0.950792 -0.123117 22 1 0 0.214640 1.479709 -1.543828 23 1 0 0.057069 -1.388005 -1.626850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366676 0.000000 3 C 2.507033 1.508706 0.000000 4 C 2.914896 2.548243 1.541813 0.000000 5 C 2.405855 2.735407 2.548248 1.508626 0.000000 6 C 1.433329 2.405907 2.914598 2.507276 1.366471 7 H 1.086301 2.145646 3.488060 3.999526 3.375450 8 H 2.139901 1.090029 2.206040 3.520027 3.812904 9 H 3.385260 2.169212 1.105903 2.187649 3.321337 10 H 3.842697 3.319746 2.187652 1.105919 2.169040 11 H 3.401983 3.812652 3.519970 2.205817 1.089962 12 H 2.176701 3.375498 3.999201 3.488330 2.145477 13 C 3.050498 2.940763 3.112693 2.751588 2.214499 14 O 3.435817 3.790996 4.301455 3.862307 2.832896 15 C 3.284974 3.696875 4.647476 4.648512 3.701129 16 C 2.707994 2.210000 2.750124 3.112499 2.943825 17 H 4.361960 4.691037 5.613332 5.614340 4.695334 18 H 2.946883 3.724937 4.841754 4.842877 3.728722 19 O 2.910810 2.829079 3.861282 4.302182 3.795189 20 H 3.505053 3.274975 2.176679 1.112002 2.123129 21 H 3.002656 2.123087 1.111987 2.176679 3.273182 22 H 3.839062 3.639588 3.374091 2.637278 2.324360 23 H 3.260792 2.322896 2.637358 3.374374 3.642916 6 7 8 9 10 6 C 0.000000 7 H 2.176760 0.000000 8 H 3.402092 2.493226 0.000000 9 H 3.843688 4.301567 2.490420 0.000000 10 H 3.384685 4.922635 4.180008 2.310771 0.000000 11 H 2.139821 4.281397 4.880146 4.181531 2.490322 12 H 1.086303 2.482406 4.281489 4.923751 4.301123 13 C 2.709677 3.814784 3.663159 3.278291 2.749611 14 O 2.911707 3.903320 4.470908 4.610767 3.983382 15 C 3.287279 3.379393 4.087244 4.949397 4.948614 16 C 3.051826 3.337413 2.589362 2.750153 3.276323 17 H 4.364168 4.376202 4.963373 5.787921 5.787044 18 H 2.949256 2.778845 4.148954 5.349141 5.348621 19 O 3.438731 3.076115 2.936741 3.983912 4.609467 20 H 3.004603 4.538470 4.218840 2.889424 1.762331 21 H 3.502607 3.865230 2.590469 1.762330 2.891053 22 H 3.259869 4.714518 4.426698 3.425600 2.255117 23 H 3.841576 3.887266 2.362756 2.256388 3.423579 11 12 13 14 15 11 H 0.000000 12 H 2.493256 0.000000 13 C 2.594622 3.339636 0.000000 14 O 2.942584 3.078127 1.411148 0.000000 15 C 4.093099 3.383374 2.300884 1.454371 0.000000 16 C 3.666766 3.816924 1.375683 2.279653 2.300956 17 H 4.969500 4.380123 3.044906 2.077160 1.097126 18 H 4.154305 2.783273 2.965856 2.082927 1.097717 19 O 4.475954 3.907514 2.279614 2.329843 1.454286 20 H 2.589969 3.867218 3.810687 4.812791 5.622615 21 H 4.217239 4.535698 4.199688 5.332447 5.620254 22 H 2.365193 3.886695 1.070970 2.065004 3.251583 23 H 4.429982 4.717589 2.258110 3.310230 3.251432 16 17 18 19 20 16 C 0.000000 17 H 3.045177 0.000000 18 H 2.965753 1.865251 0.000000 19 O 1.411336 2.076901 2.083144 0.000000 20 H 4.199780 6.620472 5.690187 5.333999 0.000000 21 H 3.808668 6.618264 5.687263 4.810574 2.270965 22 H 2.258433 3.861677 3.922217 3.310515 3.613198 23 H 1.071109 3.861234 3.922475 2.065065 4.425023 21 22 23 21 H 0.000000 22 H 4.424917 0.000000 23 H 3.613240 2.873239 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588281 0.713581 1.441414 2 6 0 1.019245 1.367183 0.321201 3 6 0 2.079914 0.773777 -0.572692 4 6 0 2.081823 -0.768031 -0.576201 5 6 0 1.024693 -1.368215 0.317223 6 6 0 0.590963 -0.719744 1.439099 7 1 0 0.072766 1.235908 2.242331 8 1 0 0.861323 2.439571 0.206269 9 1 0 1.994696 1.160504 -1.605262 10 1 0 1.995125 -1.150261 -1.610338 11 1 0 0.869991 -2.440560 0.198226 12 1 0 0.077501 -1.246490 2.238442 13 6 0 -0.639506 -0.686319 -0.974855 14 8 0 -1.745316 -1.165254 -0.240591 15 6 0 -2.414891 -0.001607 0.318684 16 6 0 -0.639757 0.689361 -0.972000 17 1 0 -3.453530 -0.001542 -0.034750 18 1 0 -2.269817 -0.003497 1.406770 19 8 0 -1.746834 1.164585 -0.236873 20 1 0 3.067275 -1.132210 -0.211775 21 1 0 3.063560 1.138739 -0.204240 22 1 0 -0.241981 -1.433984 -1.630560 23 1 0 -0.244305 1.439252 -1.626642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494760 1.0774991 0.9882168 ********************************************************************** 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 -- -1.16786 -1.08715 -1.05808 -0.96560 -0.95415 Alpha occ. eigenvalues -- -0.94954 -0.87077 -0.80309 -0.79152 -0.76374 Alpha occ. eigenvalues -- -0.65933 -0.63362 -0.62303 -0.60007 -0.58285 Alpha occ. eigenvalues -- -0.56842 -0.55559 -0.53083 -0.50681 -0.49862 Alpha occ. eigenvalues -- -0.49223 -0.48460 -0.46340 -0.46267 -0.44442 Alpha occ. eigenvalues -- -0.43093 -0.42317 -0.39051 -0.31221 -0.30079 Alpha virt. eigenvalues -- 0.01799 0.02524 0.06097 0.08293 0.08679 Alpha virt. eigenvalues -- 0.11185 0.14359 0.14854 0.16304 0.17195 Alpha virt. eigenvalues -- 0.17233 0.18286 0.18431 0.18886 0.19166 Alpha virt. eigenvalues -- 0.20495 0.20849 0.20917 0.21242 0.21749 Alpha virt. eigenvalues -- 0.22051 0.22661 0.23058 0.23495 0.24087 Alpha virt. eigenvalues -- 0.24169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.262544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.106361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170438 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870961 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870969 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856807 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.003132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.420660 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.787431 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873633 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420975 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857326 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857286 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.818376 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.818418 Mulliken charges: 1 1 C -0.171163 2 C -0.105630 3 C -0.262544 4 C -0.262333 5 C -0.106361 6 C -0.170438 7 H 0.143238 8 H 0.133402 9 H 0.129039 10 H 0.129031 11 H 0.133399 12 H 0.143193 13 C -0.003132 14 O -0.420660 15 C 0.212569 16 C -0.002902 17 H 0.127302 18 H 0.126367 19 O -0.420975 20 H 0.142674 21 H 0.142714 22 H 0.181624 23 H 0.181582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027925 2 C 0.027772 3 C 0.009209 4 C 0.009373 5 C 0.027038 6 C -0.027244 13 C 0.178492 14 O -0.420660 15 C 0.466238 16 C 0.178680 19 O -0.420975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1313 Y= 0.0026 Z= -0.8236 Tot= 1.3993 N-N= 3.819306399638D+02 E-N=-6.875920098619D+02 KE=-3.753694786518D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C9H12O2|KK3015|22-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.670956868,-0.7143815961, 1.4794298234|C,-1.1604428639,-1.3077627013,0.3497809933|C,-2.204471116 5,-0.6291057955,-0.5020539718|C,-2.1206075419,0.9098198172,-0.45889396 82|C,-1.0136662222,1.422564547,0.4286448811|C,-0.5938794909,0.71628375 ,1.5205196332|H,-0.1690646246,-1.2891868931,2.2525742145|H,-1.06485330 86,-2.383073282,0.1990042801|H,-2.1620346555,-0.9873018923,-1.54748044 12|H,-2.0339123545,1.3190042521,-1.4826659094|H,-0.8019644612,2.487982 7634,0.3387341403|H,-0.0356608029,1.1886066995,2.3238604233|C,0.583236 1434,0.6910726157,-0.9199947141|O,1.7287687505,1.0851350231,-0.1962485 811|C,2.3438057041,-0.1305864525,0.3126194863|C,0.5069527871,-0.681946 8512,-0.9587471354|H,3.3733909585,-0.1766913744,-0.0635652791|H,2.2213 258373,-0.1549055316,1.4032107496|O,1.6006438343,-1.2402241107,-0.2630 208845|H,-3.0766021453,1.3160357658,-0.0618911766|H,-3.1991767916,-0.9 507916799,-0.1231173788|H,0.2146399753,1.4797087609,-1.5438275485|H,0. 0570692372,-1.388005144,-1.6268502565||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0094445|RMSD=7.210e-009|RMSF=4.785e-003|Dipole=-0.4509617,0. 0336664,-0.3139649|PG=C01 [X(C9H12O2)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:45:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.670956868,-0.7143815961,1.4794298234 C,0,-1.1604428639,-1.3077627013,0.3497809933 C,0,-2.2044711165,-0.6291057955,-0.5020539718 C,0,-2.1206075419,0.9098198172,-0.4588939682 C,0,-1.0136662222,1.422564547,0.4286448811 C,0,-0.5938794909,0.71628375,1.5205196332 H,0,-0.1690646246,-1.2891868931,2.2525742145 H,0,-1.0648533086,-2.383073282,0.1990042801 H,0,-2.1620346555,-0.9873018923,-1.5474804412 H,0,-2.0339123545,1.3190042521,-1.4826659094 H,0,-0.8019644612,2.4879827634,0.3387341403 H,0,-0.0356608029,1.1886066995,2.3238604233 C,0,0.5832361434,0.6910726157,-0.9199947141 O,0,1.7287687505,1.0851350231,-0.1962485811 C,0,2.3438057041,-0.1305864525,0.3126194863 C,0,0.5069527871,-0.6819468512,-0.9587471354 H,0,3.3733909585,-0.1766913744,-0.0635652791 H,0,2.2213258373,-0.1549055316,1.4032107496 O,0,1.6006438343,-1.2402241107,-0.2630208845 H,0,-3.0766021453,1.3160357658,-0.0618911766 H,0,-3.1991767916,-0.9507916799,-0.1231173788 H,0,0.2146399753,1.4797087609,-1.5438275485 H,0,0.0570692372,-1.388005144,-1.6268502565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4333 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5087 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.21 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.5418 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1059 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.112 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5086 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1059 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3665 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.2145 frozen, calculate D2E/DX2 analyt! ! R16 R(6,12) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4111 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3757 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.071 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4544 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0977 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.4543 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.4113 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.0711 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4458 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6023 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.8755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2807 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7465 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 95.5224 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.2354 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 93.4637 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 97.544 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.2996 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 111.1915 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 107.2464 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.3444 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 109.1392 calculate D2E/DX2 analytically ! ! A15 A(9,3,21) 105.2342 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.3045 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.3438 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 109.1383 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.1824 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 107.254 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 105.2322 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.3206 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.227 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 93.3571 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.7619 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 95.4147 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 97.6189 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.4556 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.87 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6037 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 100.416 calculate D2E/DX2 analytically ! ! A32 A(5,13,16) 107.8694 calculate D2E/DX2 analytically ! ! A33 A(5,13,22) 82.144 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 109.7654 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 111.8701 calculate D2E/DX2 analytically ! ! A36 A(16,13,22) 134.3834 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 106.8168 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 108.1805 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 108.5995 calculate D2E/DX2 analytically ! ! A40 A(14,15,19) 106.452 calculate D2E/DX2 analytically ! ! A41 A(17,15,18) 116.3871 calculate D2E/DX2 analytically ! ! A42 A(17,15,19) 108.166 calculate D2E/DX2 analytically ! ! A43 A(18,15,19) 108.6226 calculate D2E/DX2 analytically ! ! A44 A(2,16,13) 107.9257 calculate D2E/DX2 analytically ! ! A45 A(2,16,19) 100.4151 calculate D2E/DX2 analytically ! ! A46 A(2,16,23) 82.2854 calculate D2E/DX2 analytically ! ! A47 A(13,16,19) 109.7516 calculate D2E/DX2 analytically ! ! A48 A(13,16,23) 134.3283 calculate D2E/DX2 analytically ! ! A49 A(19,16,23) 111.8522 calculate D2E/DX2 analytically ! ! A50 A(15,19,16) 106.8163 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.1778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.4581 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 66.2781 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 160.8221 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.458 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -101.7221 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0222 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -168.3418 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 168.3555 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.7678 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 154.7244 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -90.7281 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -168.8515 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -43.8949 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,21) 70.6527 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -68.835 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) 56.1216 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,21) 170.6692 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -57.6965 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 57.1756 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) 168.0921 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) 64.2049 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 179.077 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -70.0065 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,13) -179.7637 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -64.8916 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 46.0249 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.1259 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 125.2774 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -119.5545 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -125.5382 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.1348 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.0333 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) 119.2905 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,10) -115.3062 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) -0.1381 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -29.5576 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 168.9043 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,13) 68.8576 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -154.5098 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 43.9521 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,13) -56.0947 calculate D2E/DX2 analytically ! ! D44 D(20,4,5,6) 90.9453 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,11) -70.5928 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,13) -170.6395 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 31.0793 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -160.8897 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) -168.3946 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -0.3636 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,1) -66.19 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,12) 101.841 calculate D2E/DX2 analytically ! ! D53 D(4,5,13,14) -179.0063 calculate D2E/DX2 analytically ! ! D54 D(4,5,13,16) -64.1383 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,22) 70.0795 calculate D2E/DX2 analytically ! ! D56 D(6,5,13,14) -57.0944 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,16) 57.7736 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,22) -168.0086 calculate D2E/DX2 analytically ! ! D59 D(11,5,13,14) 64.9799 calculate D2E/DX2 analytically ! ! D60 D(11,5,13,16) 179.8479 calculate D2E/DX2 analytically ! ! D61 D(11,5,13,22) -45.9343 calculate D2E/DX2 analytically ! ! D62 D(5,13,14,15) 109.5911 calculate D2E/DX2 analytically ! ! D63 D(16,13,14,15) -3.8356 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) -164.7656 calculate D2E/DX2 analytically ! ! D65 D(5,13,16,2) -0.0462 calculate D2E/DX2 analytically ! ! D66 D(5,13,16,19) -108.5902 calculate D2E/DX2 analytically ! ! D67 D(5,13,16,23) 96.7744 calculate D2E/DX2 analytically ! ! D68 D(14,13,16,2) 108.4778 calculate D2E/DX2 analytically ! ! D69 D(14,13,16,19) -0.0663 calculate D2E/DX2 analytically ! ! D70 D(14,13,16,23) -154.7016 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,2) -96.6261 calculate D2E/DX2 analytically ! ! D72 D(22,13,16,19) 154.8298 calculate D2E/DX2 analytically ! ! D73 D(22,13,16,23) 0.1944 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,17) 122.1491 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,18) -110.6881 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 6.1 calculate D2E/DX2 analytically ! ! D77 D(14,15,19,16) -6.1384 calculate D2E/DX2 analytically ! ! D78 D(17,15,19,16) -122.1972 calculate D2E/DX2 analytically ! ! D79 D(18,15,19,16) 110.6343 calculate D2E/DX2 analytically ! ! D80 D(2,16,19,15) -109.5441 calculate D2E/DX2 analytically ! ! D81 D(13,16,19,15) 3.9405 calculate D2E/DX2 analytically ! ! D82 D(23,16,19,15) 164.6619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670957 -0.714382 1.479430 2 6 0 -1.160443 -1.307763 0.349781 3 6 0 -2.204471 -0.629106 -0.502054 4 6 0 -2.120608 0.909820 -0.458894 5 6 0 -1.013666 1.422565 0.428645 6 6 0 -0.593879 0.716284 1.520520 7 1 0 -0.169065 -1.289187 2.252574 8 1 0 -1.064853 -2.383073 0.199004 9 1 0 -2.162035 -0.987302 -1.547480 10 1 0 -2.033912 1.319004 -1.482666 11 1 0 -0.801964 2.487983 0.338734 12 1 0 -0.035661 1.188607 2.323860 13 6 0 0.583236 0.691073 -0.919995 14 8 0 1.728769 1.085135 -0.196249 15 6 0 2.343806 -0.130586 0.312619 16 6 0 0.506953 -0.681947 -0.958747 17 1 0 3.373391 -0.176691 -0.063565 18 1 0 2.221326 -0.154906 1.403211 19 8 0 1.600644 -1.240224 -0.263021 20 1 0 -3.076602 1.316036 -0.061891 21 1 0 -3.199177 -0.950792 -0.123117 22 1 0 0.214640 1.479709 -1.543828 23 1 0 0.057069 -1.388005 -1.626850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366676 0.000000 3 C 2.507033 1.508706 0.000000 4 C 2.914896 2.548243 1.541813 0.000000 5 C 2.405855 2.735407 2.548248 1.508626 0.000000 6 C 1.433329 2.405907 2.914598 2.507276 1.366471 7 H 1.086301 2.145646 3.488060 3.999526 3.375450 8 H 2.139901 1.090029 2.206040 3.520027 3.812904 9 H 3.385260 2.169212 1.105903 2.187649 3.321337 10 H 3.842697 3.319746 2.187652 1.105919 2.169040 11 H 3.401983 3.812652 3.519970 2.205817 1.089962 12 H 2.176701 3.375498 3.999201 3.488330 2.145477 13 C 3.050498 2.940763 3.112693 2.751588 2.214499 14 O 3.435817 3.790996 4.301455 3.862307 2.832896 15 C 3.284974 3.696875 4.647476 4.648512 3.701129 16 C 2.707994 2.210000 2.750124 3.112499 2.943825 17 H 4.361960 4.691037 5.613332 5.614340 4.695334 18 H 2.946883 3.724937 4.841754 4.842877 3.728722 19 O 2.910810 2.829079 3.861282 4.302182 3.795189 20 H 3.505053 3.274975 2.176679 1.112002 2.123129 21 H 3.002656 2.123087 1.111987 2.176679 3.273182 22 H 3.839062 3.639588 3.374091 2.637278 2.324360 23 H 3.260792 2.322896 2.637358 3.374374 3.642916 6 7 8 9 10 6 C 0.000000 7 H 2.176760 0.000000 8 H 3.402092 2.493226 0.000000 9 H 3.843688 4.301567 2.490420 0.000000 10 H 3.384685 4.922635 4.180008 2.310771 0.000000 11 H 2.139821 4.281397 4.880146 4.181531 2.490322 12 H 1.086303 2.482406 4.281489 4.923751 4.301123 13 C 2.709677 3.814784 3.663159 3.278291 2.749611 14 O 2.911707 3.903320 4.470908 4.610767 3.983382 15 C 3.287279 3.379393 4.087244 4.949397 4.948614 16 C 3.051826 3.337413 2.589362 2.750153 3.276323 17 H 4.364168 4.376202 4.963373 5.787921 5.787044 18 H 2.949256 2.778845 4.148954 5.349141 5.348621 19 O 3.438731 3.076115 2.936741 3.983912 4.609467 20 H 3.004603 4.538470 4.218840 2.889424 1.762331 21 H 3.502607 3.865230 2.590469 1.762330 2.891053 22 H 3.259869 4.714518 4.426698 3.425600 2.255117 23 H 3.841576 3.887266 2.362756 2.256388 3.423579 11 12 13 14 15 11 H 0.000000 12 H 2.493256 0.000000 13 C 2.594622 3.339636 0.000000 14 O 2.942584 3.078127 1.411148 0.000000 15 C 4.093099 3.383374 2.300884 1.454371 0.000000 16 C 3.666766 3.816924 1.375683 2.279653 2.300956 17 H 4.969500 4.380123 3.044906 2.077160 1.097126 18 H 4.154305 2.783273 2.965856 2.082927 1.097717 19 O 4.475954 3.907514 2.279614 2.329843 1.454286 20 H 2.589969 3.867218 3.810687 4.812791 5.622615 21 H 4.217239 4.535698 4.199688 5.332447 5.620254 22 H 2.365193 3.886695 1.070970 2.065004 3.251583 23 H 4.429982 4.717589 2.258110 3.310230 3.251432 16 17 18 19 20 16 C 0.000000 17 H 3.045177 0.000000 18 H 2.965753 1.865251 0.000000 19 O 1.411336 2.076901 2.083144 0.000000 20 H 4.199780 6.620472 5.690187 5.333999 0.000000 21 H 3.808668 6.618264 5.687263 4.810574 2.270965 22 H 2.258433 3.861677 3.922217 3.310515 3.613198 23 H 1.071109 3.861234 3.922475 2.065065 4.425023 21 22 23 21 H 0.000000 22 H 4.424917 0.000000 23 H 3.613240 2.873239 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588281 0.713581 1.441414 2 6 0 1.019245 1.367183 0.321201 3 6 0 2.079914 0.773777 -0.572692 4 6 0 2.081823 -0.768031 -0.576201 5 6 0 1.024693 -1.368215 0.317223 6 6 0 0.590963 -0.719744 1.439099 7 1 0 0.072766 1.235908 2.242331 8 1 0 0.861323 2.439571 0.206269 9 1 0 1.994696 1.160504 -1.605262 10 1 0 1.995125 -1.150261 -1.610338 11 1 0 0.869991 -2.440560 0.198226 12 1 0 0.077501 -1.246490 2.238442 13 6 0 -0.639506 -0.686319 -0.974855 14 8 0 -1.745316 -1.165254 -0.240591 15 6 0 -2.414891 -0.001607 0.318684 16 6 0 -0.639757 0.689361 -0.972000 17 1 0 -3.453530 -0.001542 -0.034750 18 1 0 -2.269817 -0.003497 1.406770 19 8 0 -1.746834 1.164585 -0.236873 20 1 0 3.067275 -1.132210 -0.211775 21 1 0 3.063560 1.138739 -0.204240 22 1 0 -0.241981 -1.433984 -1.630560 23 1 0 -0.244305 1.439252 -1.626642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9494760 1.0774991 0.9882168 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 381.9306399638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 2\Endo\Cyclohexadiene_dioxole_endo_Opt_Freq_Minimise_pm6_4.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) = -0.944451328303E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9997 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=2.43D-01 Max=3.97D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.06D-02 Max=2.87D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.70D-03 Max=5.76D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.30D-04 Max=8.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-04 Max=1.84D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.38D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.60D-06 Max=4.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.62D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=1.44D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=4.30D-08 Max=6.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=8.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 77.43 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 -- -1.16786 -1.08715 -1.05808 -0.96560 -0.95415 Alpha occ. eigenvalues -- -0.94954 -0.87077 -0.80309 -0.79152 -0.76374 Alpha occ. eigenvalues -- -0.65933 -0.63362 -0.62303 -0.60007 -0.58285 Alpha occ. eigenvalues -- -0.56842 -0.55559 -0.53083 -0.50681 -0.49862 Alpha occ. eigenvalues -- -0.49223 -0.48460 -0.46340 -0.46267 -0.44442 Alpha occ. eigenvalues -- -0.43093 -0.42317 -0.39051 -0.31221 -0.30079 Alpha virt. eigenvalues -- 0.01799 0.02524 0.06097 0.08293 0.08679 Alpha virt. eigenvalues -- 0.11185 0.14359 0.14854 0.16304 0.17195 Alpha virt. eigenvalues -- 0.17233 0.18286 0.18431 0.18886 0.19166 Alpha virt. eigenvalues -- 0.20495 0.20849 0.20917 0.21242 0.21749 Alpha virt. eigenvalues -- 0.22051 0.22661 0.23058 0.23495 0.24087 Alpha virt. eigenvalues -- 0.24169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.262544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.106361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170438 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870961 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870969 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856807 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.003132 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.420660 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.787431 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.872698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873633 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420975 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857326 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857286 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.818376 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.818418 Mulliken charges: 1 1 C -0.171163 2 C -0.105630 3 C -0.262544 4 C -0.262333 5 C -0.106361 6 C -0.170438 7 H 0.143238 8 H 0.133402 9 H 0.129039 10 H 0.129031 11 H 0.133399 12 H 0.143193 13 C -0.003132 14 O -0.420660 15 C 0.212569 16 C -0.002902 17 H 0.127302 18 H 0.126367 19 O -0.420975 20 H 0.142674 21 H 0.142714 22 H 0.181624 23 H 0.181582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027925 2 C 0.027772 3 C 0.009209 4 C 0.009373 5 C 0.027038 6 C -0.027244 13 C 0.178492 14 O -0.420660 15 C 0.466238 16 C 0.178680 19 O -0.420975 APT charges: 1 1 C -0.230378 2 C -0.046895 3 C -0.277186 4 C -0.277098 5 C -0.048066 6 C -0.228557 7 H 0.156191 8 H 0.137481 9 H 0.123555 10 H 0.123544 11 H 0.137265 12 H 0.156051 13 C 0.116871 14 O -0.574777 15 C 0.376413 16 C 0.115920 17 H 0.100162 18 H 0.066769 19 O -0.574284 20 H 0.138219 21 H 0.138185 22 H 0.185133 23 H 0.185458 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074187 2 C 0.090586 3 C -0.015447 4 C -0.015336 5 C 0.089199 6 C -0.072506 13 C 0.302004 14 O -0.574777 15 C 0.543344 16 C 0.301378 19 O -0.574284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1313 Y= 0.0026 Z= -0.8236 Tot= 1.3993 N-N= 3.819306399638D+02 E-N=-6.875920098620D+02 KE=-3.753694786413D+01 Exact polarizability: 71.897 -0.015 86.585 -6.060 0.042 73.811 Approx polarizability: 48.902 -0.014 81.593 -8.841 0.054 64.210 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 --- -493.5593 -61.8400 -51.5023 -24.2967 -0.0150 0.0195 Low frequencies --- 0.0354 53.9001 149.0217 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.7498955 5.7963312 11.0059263 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 -- -493.5585 49.7459 148.7083 Red. masses -- 7.0586 3.7371 3.2462 Frc consts -- 1.0131 0.0054 0.0423 IR Inten -- 1.0975 0.0142 2.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 -0.07 -0.10 0.02 0.14 0.00 0.05 2 6 0.27 0.10 0.23 -0.11 -0.03 0.05 0.06 0.00 0.02 3 6 0.01 0.00 0.01 -0.01 0.09 0.09 0.01 0.00 -0.05 4 6 0.01 0.00 0.01 0.01 0.09 -0.09 0.02 0.00 -0.05 5 6 0.27 -0.10 0.22 0.11 -0.03 -0.05 0.07 0.00 0.02 6 6 0.01 -0.07 -0.03 0.07 -0.10 -0.02 0.14 0.00 0.05 7 1 -0.18 -0.04 -0.08 -0.14 -0.18 0.03 0.19 0.00 0.09 8 1 0.19 0.07 0.11 -0.22 -0.04 0.07 0.06 0.00 0.03 9 1 -0.13 0.00 0.02 0.11 0.21 0.13 -0.05 0.00 -0.04 10 1 -0.13 0.00 0.02 -0.11 0.21 -0.13 -0.05 0.00 -0.04 11 1 0.19 -0.07 0.11 0.22 -0.04 -0.07 0.07 0.00 0.03 12 1 -0.18 0.04 -0.08 0.14 -0.18 -0.03 0.19 0.00 0.09 13 6 -0.26 0.07 -0.25 -0.05 -0.11 0.07 0.00 0.00 0.11 14 8 -0.03 -0.01 0.01 -0.05 0.05 0.16 -0.07 0.00 -0.01 15 6 -0.03 0.00 0.01 0.00 0.16 0.00 -0.24 0.00 -0.21 16 6 -0.26 -0.07 -0.25 0.05 -0.11 -0.07 0.00 0.00 0.11 17 1 -0.03 0.00 0.03 0.00 0.16 0.00 -0.14 0.00 -0.52 18 1 -0.01 0.00 0.01 0.00 0.30 0.00 -0.56 0.00 -0.17 19 8 -0.03 0.01 0.01 0.05 0.05 -0.16 -0.07 0.00 -0.01 20 1 0.09 0.02 -0.14 0.05 0.06 -0.25 0.04 0.00 -0.11 21 1 0.09 -0.02 -0.14 -0.05 0.06 0.25 0.03 0.00 -0.11 22 1 0.16 -0.09 0.22 -0.11 -0.21 0.15 0.03 0.00 0.13 23 1 0.16 0.09 0.22 0.11 -0.21 -0.15 0.03 0.00 0.13 4 5 6 A A A Frequencies -- 149.3054 199.6403 200.7970 Red. masses -- 2.6468 3.5227 3.9293 Frc consts -- 0.0348 0.0827 0.0933 IR Inten -- 0.0019 4.5002 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 0.13 0.00 0.14 -0.03 -0.01 -0.02 2 6 0.08 0.07 0.02 -0.03 0.00 0.08 0.01 -0.03 -0.02 3 6 0.13 0.02 0.11 -0.13 0.00 -0.04 0.09 -0.08 0.09 4 6 -0.13 0.02 -0.11 -0.13 0.00 -0.04 -0.08 -0.08 -0.09 5 6 -0.08 0.07 -0.02 -0.03 0.00 0.08 -0.01 -0.03 0.02 6 6 0.00 0.09 0.01 0.13 0.00 0.15 0.02 -0.01 0.02 7 1 -0.04 0.10 -0.04 0.26 0.00 0.23 -0.07 0.00 -0.05 8 1 0.09 0.06 -0.03 -0.06 -0.01 0.10 0.04 -0.03 -0.06 9 1 0.38 0.19 0.16 -0.23 0.00 -0.03 0.32 0.05 0.13 10 1 -0.38 0.19 -0.16 -0.24 0.00 -0.03 -0.32 0.05 -0.12 11 1 -0.09 0.06 0.03 -0.06 0.01 0.10 -0.04 -0.04 0.05 12 1 0.04 0.10 0.04 0.26 0.00 0.23 0.06 0.00 0.05 13 6 -0.02 -0.08 -0.01 0.04 0.00 -0.02 0.07 0.13 0.01 14 8 -0.07 -0.06 -0.05 -0.06 0.01 -0.17 0.21 0.01 0.13 15 6 0.00 -0.05 0.00 0.11 0.00 0.05 0.00 -0.05 0.00 16 6 0.02 -0.08 0.01 0.03 0.00 -0.02 -0.07 0.13 -0.01 17 1 0.00 0.03 0.00 0.01 0.00 0.38 0.00 -0.27 -0.01 18 1 0.00 -0.10 0.00 0.46 0.00 0.01 -0.01 0.08 0.00 19 8 0.07 -0.06 0.05 -0.06 -0.01 -0.17 -0.21 0.01 -0.13 20 1 -0.13 -0.20 -0.35 -0.09 0.00 -0.15 -0.06 -0.24 -0.33 21 1 0.13 -0.20 0.35 -0.09 0.00 -0.14 0.06 -0.24 0.33 22 1 -0.08 -0.09 -0.04 0.08 0.00 0.00 0.10 0.19 -0.03 23 1 0.08 -0.09 0.04 0.07 0.00 0.00 -0.11 0.18 0.03 7 8 9 A A A Frequencies -- 217.4729 232.0262 347.4886 Red. masses -- 3.7658 4.0257 2.8752 Frc consts -- 0.1049 0.1277 0.2046 IR Inten -- 0.0296 13.7941 4.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.08 0.03 0.00 -0.06 0.15 0.00 0.05 2 6 0.19 0.07 0.16 0.06 -0.01 -0.06 -0.10 -0.02 -0.06 3 6 0.00 0.05 -0.03 0.18 0.00 0.07 0.04 0.00 0.09 4 6 -0.01 0.05 0.03 0.18 0.00 0.07 0.04 0.00 0.09 5 6 -0.19 0.07 -0.16 0.06 0.01 -0.06 -0.10 0.02 -0.06 6 6 -0.11 -0.01 -0.08 0.03 0.00 -0.06 0.15 0.00 0.05 7 1 0.23 -0.02 0.17 -0.01 0.00 -0.09 0.27 -0.01 0.13 8 1 0.26 0.08 0.25 0.06 -0.01 -0.09 -0.28 -0.06 -0.17 9 1 -0.23 0.01 -0.03 0.32 0.00 0.06 0.25 0.01 0.09 10 1 0.22 0.01 0.03 0.31 0.00 0.06 0.25 -0.01 0.09 11 1 -0.26 0.08 -0.25 0.06 0.01 -0.09 -0.28 0.06 -0.17 12 1 -0.23 -0.02 -0.16 -0.01 0.00 -0.09 0.27 0.01 0.13 13 6 0.02 -0.06 0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 14 8 0.05 -0.04 0.13 -0.19 0.01 -0.10 0.02 -0.01 0.04 15 6 0.00 -0.01 0.00 -0.02 0.00 0.13 -0.02 0.00 -0.02 16 6 -0.02 -0.06 -0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 17 1 0.00 -0.09 0.00 -0.13 0.00 0.48 0.00 0.00 -0.09 18 1 0.00 0.13 0.00 0.34 0.00 0.09 -0.10 0.00 -0.01 19 8 -0.05 -0.04 -0.14 -0.20 -0.01 -0.10 0.02 0.01 0.04 20 1 -0.09 0.06 0.27 0.13 0.00 0.21 -0.03 0.01 0.31 21 1 0.09 0.06 -0.27 0.13 0.00 0.21 -0.03 -0.01 0.31 22 1 -0.10 -0.05 -0.05 -0.02 0.01 0.09 -0.13 0.00 -0.15 23 1 0.11 -0.05 0.05 -0.02 0.00 0.09 -0.13 0.00 -0.15 10 11 12 A A A Frequencies -- 459.2346 522.1281 535.9799 Red. masses -- 2.1196 5.6560 5.4304 Frc consts -- 0.2634 0.9085 0.9191 IR Inten -- 0.1218 0.2320 2.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 0.10 -0.13 0.17 0.16 0.08 -0.07 -0.03 2 6 -0.10 -0.02 -0.04 -0.06 0.06 0.15 0.03 -0.03 -0.03 3 6 -0.03 -0.01 0.02 -0.16 -0.22 0.13 0.04 0.05 -0.01 4 6 0.03 -0.01 -0.02 0.16 -0.21 -0.13 -0.04 0.05 0.01 5 6 0.10 -0.02 0.04 0.06 0.06 -0.15 -0.03 -0.03 0.03 6 6 -0.16 0.04 -0.10 0.13 0.17 -0.16 -0.08 -0.07 0.03 7 1 0.52 0.08 0.29 -0.17 0.02 0.21 0.16 -0.03 0.00 8 1 -0.11 -0.02 -0.06 0.07 0.05 -0.04 -0.11 -0.05 -0.03 9 1 0.13 0.03 0.03 -0.29 -0.18 0.15 0.12 0.08 0.00 10 1 -0.13 0.03 -0.03 0.29 -0.18 -0.15 -0.12 0.08 0.00 11 1 0.11 -0.02 0.06 -0.07 0.05 0.04 0.11 -0.05 0.03 12 1 -0.52 0.08 -0.29 0.17 0.03 -0.21 -0.16 -0.03 0.00 13 6 -0.03 0.00 -0.03 0.09 -0.01 0.10 0.26 0.01 0.31 14 8 0.01 -0.01 0.01 -0.02 0.01 -0.03 -0.04 0.04 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.03 0.00 0.03 -0.09 -0.01 -0.10 -0.26 0.01 -0.31 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.01 0.02 0.01 0.03 0.04 0.04 0.10 20 1 0.09 -0.01 -0.20 0.16 -0.17 -0.08 -0.04 0.02 -0.05 21 1 -0.09 -0.01 0.20 -0.16 -0.17 0.08 0.03 0.02 0.06 22 1 0.03 -0.02 0.04 0.06 -0.02 0.08 0.31 -0.04 0.37 23 1 -0.04 -0.02 -0.04 -0.06 -0.02 -0.08 -0.31 -0.04 -0.37 13 14 15 A A A Frequencies -- 561.8699 693.6883 762.9643 Red. masses -- 5.7975 6.6813 1.1592 Frc consts -- 1.0784 1.8943 0.3976 IR Inten -- 5.5562 0.7963 85.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.04 0.35 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 3 6 -0.15 0.04 0.12 -0.01 0.00 0.00 -0.03 -0.01 -0.06 4 6 -0.15 -0.04 0.12 -0.01 0.00 0.00 -0.03 0.01 -0.06 5 6 -0.03 -0.35 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 0.10 -0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.13 -0.18 -0.02 0.03 0.00 0.02 0.25 0.06 0.14 8 1 -0.01 0.34 0.04 0.05 0.02 0.05 0.29 0.05 0.19 9 1 0.06 -0.05 0.08 0.01 0.00 0.00 0.31 0.21 0.02 10 1 0.06 0.05 0.08 0.01 0.00 0.00 0.32 -0.21 0.02 11 1 -0.01 -0.34 0.04 0.05 -0.02 0.05 0.29 -0.05 0.19 12 1 0.13 0.19 -0.02 0.03 0.00 0.02 0.25 -0.05 0.14 13 6 0.05 0.00 0.07 0.15 0.03 -0.13 -0.01 0.00 -0.01 14 8 0.01 0.00 -0.01 0.00 0.36 0.00 0.00 -0.01 0.00 15 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 16 6 0.05 -0.01 0.07 0.15 -0.02 -0.13 -0.01 0.00 -0.01 17 1 0.01 0.00 0.00 -0.23 0.00 0.15 0.01 0.00 -0.01 18 1 0.02 0.00 -0.01 -0.39 0.00 0.20 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 -0.36 0.00 0.00 0.01 0.00 20 1 -0.12 0.12 0.23 0.00 0.01 0.01 -0.07 0.20 0.30 21 1 -0.12 -0.12 0.23 0.00 -0.01 0.01 -0.07 -0.21 0.30 22 1 0.09 0.01 0.09 -0.15 -0.33 0.12 0.04 -0.02 0.05 23 1 0.10 -0.01 0.09 -0.15 0.33 0.11 0.04 0.02 0.05 16 17 18 A A A Frequencies -- 785.8566 796.5654 820.0273 Red. masses -- 5.9599 1.1779 2.2944 Frc consts -- 2.1686 0.4404 0.9090 IR Inten -- 2.3429 4.5822 6.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 -0.04 -0.01 -0.02 0.01 -0.07 -0.12 2 6 -0.03 0.05 -0.02 -0.01 0.01 -0.01 -0.03 0.12 -0.03 3 6 -0.05 -0.02 0.00 0.04 -0.01 0.05 -0.09 -0.04 0.01 4 6 0.05 -0.02 0.00 0.04 0.01 0.05 0.09 -0.04 0.00 5 6 0.03 0.05 0.02 -0.01 -0.01 -0.01 0.03 0.12 0.03 6 6 0.00 -0.04 0.05 -0.04 0.01 -0.02 -0.01 -0.07 0.12 7 1 0.08 -0.04 0.01 0.38 0.04 0.21 0.21 -0.04 0.00 8 1 0.26 0.12 0.22 0.28 0.07 0.16 0.32 0.20 0.27 9 1 0.07 -0.03 -0.01 -0.20 -0.18 -0.01 0.12 -0.05 0.00 10 1 -0.07 -0.04 0.01 -0.19 0.18 -0.01 -0.12 -0.05 0.01 11 1 -0.26 0.12 -0.22 0.28 -0.07 0.16 -0.31 0.19 -0.27 12 1 -0.08 -0.04 -0.01 0.38 -0.04 0.21 -0.20 -0.05 0.01 13 6 -0.14 0.26 0.16 -0.01 -0.01 -0.02 0.07 -0.06 -0.02 14 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 0.01 0.02 -0.01 15 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 0.14 0.26 -0.16 -0.01 0.02 -0.02 -0.07 -0.06 0.02 17 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 8 0.17 -0.15 -0.10 -0.01 0.00 0.00 -0.01 0.02 0.01 20 1 0.08 -0.02 -0.11 0.04 -0.18 -0.19 0.15 -0.06 -0.24 21 1 -0.08 -0.02 0.11 0.04 0.18 -0.19 -0.15 -0.06 0.24 22 1 -0.17 0.27 0.14 -0.16 0.04 -0.17 -0.16 0.03 -0.26 23 1 0.17 0.27 -0.14 -0.16 -0.04 -0.17 0.15 0.03 0.26 19 20 21 A A A Frequencies -- 863.4112 879.6955 917.1035 Red. masses -- 1.2366 1.0916 1.7972 Frc consts -- 0.5431 0.4977 0.8906 IR Inten -- 16.8748 33.3397 2.5767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.03 -0.01 0.02 0.11 -0.05 -0.04 2 6 -0.01 -0.05 -0.01 0.02 0.02 0.02 0.01 0.10 0.01 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.04 0.07 4 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.07 5 6 0.01 -0.05 0.01 0.02 -0.01 0.02 -0.01 0.10 -0.01 6 6 0.01 0.02 -0.02 0.03 0.01 0.02 -0.11 -0.05 0.04 7 1 0.00 0.04 0.02 -0.25 -0.04 -0.13 -0.19 -0.08 -0.20 8 1 -0.13 -0.07 -0.10 0.14 0.04 0.12 -0.49 -0.02 -0.27 9 1 0.03 0.01 -0.02 0.04 0.08 0.03 -0.18 -0.08 0.06 10 1 -0.02 0.00 0.02 0.04 -0.08 0.03 0.18 -0.08 -0.06 11 1 0.14 -0.07 0.10 0.14 -0.04 0.12 0.50 -0.02 0.27 12 1 -0.02 0.04 -0.03 -0.25 0.04 -0.13 0.19 -0.08 0.19 13 6 0.06 0.00 0.03 0.01 -0.02 0.00 -0.01 0.01 -0.01 14 8 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 16 6 -0.06 0.00 -0.03 0.01 0.02 0.00 0.01 0.01 0.01 17 1 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.05 0.02 0.01 0.10 0.05 -0.04 -0.07 0.08 21 1 0.00 0.04 -0.01 0.01 -0.10 0.05 0.04 -0.07 -0.09 22 1 -0.42 0.21 -0.50 -0.37 0.15 -0.42 -0.06 0.01 -0.04 23 1 0.40 0.20 0.48 -0.39 -0.16 -0.45 0.07 0.02 0.04 22 23 24 A A A Frequencies -- 948.7890 957.6124 972.8785 Red. masses -- 1.4689 1.5106 2.0816 Frc consts -- 0.7791 0.8161 1.1608 IR Inten -- 1.9162 0.4502 55.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 -0.11 -0.02 -0.06 0.00 0.00 -0.01 2 6 -0.04 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 3 6 -0.04 -0.06 0.05 0.06 -0.01 0.04 0.01 0.00 0.02 4 6 -0.04 0.06 0.05 -0.06 -0.01 -0.04 -0.01 0.00 -0.02 5 6 -0.04 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 6 6 0.07 0.01 0.00 0.11 -0.02 0.06 0.00 0.00 0.01 7 1 -0.26 -0.02 -0.20 0.50 0.00 0.30 0.03 0.01 0.00 8 1 0.44 0.05 0.22 -0.18 -0.01 -0.14 -0.02 -0.01 -0.03 9 1 -0.05 -0.17 -0.01 -0.16 -0.05 0.03 -0.05 0.01 0.02 10 1 -0.05 0.17 0.00 0.16 -0.05 -0.03 0.05 0.01 -0.02 11 1 0.44 -0.05 0.22 0.17 -0.01 0.13 0.02 -0.01 0.03 12 1 -0.27 0.02 -0.21 -0.50 0.00 -0.30 -0.03 0.01 0.00 13 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 14 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 15 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 16 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 17 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.58 0.00 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 19 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 20 1 -0.08 -0.08 0.03 -0.13 -0.04 0.19 -0.02 -0.01 0.03 21 1 -0.08 0.08 0.03 0.13 -0.04 -0.19 0.02 -0.01 -0.03 22 1 0.11 -0.14 0.21 -0.02 -0.02 0.02 0.40 0.32 -0.14 23 1 0.11 0.14 0.21 0.02 -0.02 -0.03 -0.40 0.31 0.14 25 26 27 A A A Frequencies -- 991.6667 994.8625 1011.0264 Red. masses -- 1.4821 2.5355 1.7326 Frc consts -- 0.8588 1.4786 1.0435 IR Inten -- 1.3301 4.4798 1.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.05 -0.04 -0.01 0.03 2 6 0.00 0.00 0.00 -0.11 0.07 0.02 0.04 0.06 0.06 3 6 0.00 -0.01 0.00 0.12 0.16 -0.09 -0.02 -0.01 -0.14 4 6 0.00 0.01 0.00 0.12 -0.16 -0.09 0.02 -0.01 0.14 5 6 0.00 0.00 0.00 -0.11 -0.07 0.02 -0.04 0.06 -0.06 6 6 0.00 0.00 0.00 0.01 0.02 0.05 0.04 -0.01 -0.03 7 1 0.00 0.00 0.00 -0.19 -0.15 0.02 0.00 -0.18 0.16 8 1 0.00 0.00 -0.01 0.00 0.14 0.47 -0.32 -0.03 -0.12 9 1 0.00 0.00 0.00 0.08 0.12 -0.07 0.42 -0.12 -0.17 10 1 0.00 0.00 0.00 0.07 -0.12 -0.07 -0.42 -0.12 0.17 11 1 0.00 0.00 -0.01 0.00 -0.14 0.47 0.32 -0.02 0.12 12 1 0.00 0.00 0.00 -0.19 0.15 0.02 0.00 -0.18 -0.16 13 6 -0.01 0.00 0.01 -0.01 -0.01 -0.03 -0.02 0.01 0.00 14 8 -0.03 0.00 -0.04 -0.02 -0.01 0.01 0.01 -0.01 0.00 15 6 0.12 0.00 0.14 0.02 0.00 0.00 0.00 0.02 0.00 16 6 -0.01 0.00 0.01 -0.01 0.01 -0.03 0.02 0.01 0.00 17 1 0.32 0.00 -0.63 0.03 0.00 -0.04 0.00 0.06 0.00 18 1 -0.65 0.00 0.18 -0.04 0.00 0.01 0.00 -0.05 0.00 19 8 -0.03 0.00 -0.04 -0.02 0.01 0.01 -0.01 -0.01 0.00 20 1 0.00 0.01 0.00 0.03 -0.26 -0.06 0.07 -0.13 -0.20 21 1 0.00 -0.01 0.00 0.03 0.25 -0.06 -0.08 -0.13 0.20 22 1 0.02 0.04 -0.02 0.06 -0.11 0.13 0.03 0.00 0.03 23 1 0.02 -0.04 -0.02 0.06 0.11 0.13 -0.03 -0.01 -0.04 28 29 30 A A A Frequencies -- 1031.7469 1044.3226 1046.1581 Red. masses -- 1.1484 1.8133 2.3564 Frc consts -- 0.7202 1.1652 1.5195 IR Inten -- 7.5627 27.8058 17.9589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.05 2 6 0.01 0.00 0.00 0.02 0.00 0.01 0.11 -0.07 0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.12 0.02 -0.01 5 6 -0.01 0.00 0.00 0.02 0.00 0.01 -0.11 -0.07 -0.02 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.05 7 1 0.01 0.01 0.00 0.03 0.00 0.02 0.16 0.26 -0.09 8 1 -0.03 -0.01 -0.03 -0.08 -0.02 -0.05 -0.12 -0.11 -0.18 9 1 0.02 0.02 0.00 -0.01 0.03 0.02 -0.01 0.24 0.09 10 1 -0.02 0.02 0.00 -0.01 -0.04 0.02 0.01 0.24 -0.09 11 1 0.03 -0.01 0.03 -0.08 0.02 -0.05 0.12 -0.11 0.18 12 1 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.16 0.25 0.09 13 6 0.03 0.00 -0.04 -0.01 -0.02 0.01 0.06 0.02 -0.08 14 8 -0.05 -0.02 0.00 -0.05 0.05 0.04 -0.05 0.03 0.06 15 6 0.00 0.00 0.00 0.18 0.00 -0.14 0.00 -0.11 0.00 16 6 -0.03 0.00 0.04 -0.01 0.02 0.01 -0.06 0.02 0.08 17 1 0.00 -0.56 0.00 0.16 0.00 -0.16 0.00 0.36 0.00 18 1 0.00 0.77 0.00 0.14 0.00 -0.11 0.00 -0.20 0.00 19 8 0.05 -0.02 0.00 -0.05 -0.05 0.03 0.05 0.03 -0.06 20 1 0.02 0.00 -0.03 0.03 0.07 -0.01 0.18 0.10 -0.23 21 1 -0.02 0.00 0.03 0.03 -0.07 -0.01 -0.18 0.09 0.23 22 1 0.15 0.08 -0.03 -0.43 -0.42 0.20 0.15 -0.05 0.07 23 1 -0.16 0.08 0.03 -0.43 0.42 0.20 -0.16 -0.04 -0.07 31 32 33 A A A Frequencies -- 1056.5317 1096.1676 1106.3353 Red. masses -- 3.2674 2.3524 2.4871 Frc consts -- 2.1489 1.6654 1.7936 IR Inten -- 0.2102 8.9166 15.9587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 0.08 0.06 -0.02 0.09 0.08 2 6 0.09 -0.05 0.01 -0.03 0.06 0.01 -0.02 0.08 0.01 3 6 -0.10 0.01 0.02 0.03 -0.03 -0.05 0.02 -0.06 -0.05 4 6 0.10 0.01 -0.02 0.03 0.03 -0.05 0.02 0.06 -0.05 5 6 -0.09 -0.05 -0.01 -0.03 -0.06 0.01 -0.02 -0.08 0.01 6 6 0.02 0.00 0.05 -0.01 -0.08 0.06 -0.02 -0.09 0.08 7 1 0.16 0.26 -0.11 -0.08 0.05 0.03 -0.08 0.07 0.05 8 1 -0.11 -0.08 -0.12 0.21 0.06 -0.24 0.19 0.06 -0.39 9 1 -0.04 0.20 0.09 0.19 -0.26 -0.15 0.19 -0.23 -0.13 10 1 0.04 0.20 -0.09 0.19 0.26 -0.15 0.19 0.23 -0.13 11 1 0.11 -0.08 0.12 0.21 -0.06 -0.24 0.19 -0.06 -0.39 12 1 -0.16 0.26 0.11 -0.08 -0.05 0.03 -0.08 -0.07 0.05 13 6 -0.15 0.00 0.13 -0.10 0.02 0.08 0.11 -0.01 -0.07 14 8 0.10 -0.04 -0.09 0.04 0.11 -0.02 -0.05 -0.10 0.02 15 6 0.00 0.15 0.00 0.08 0.00 -0.07 -0.06 0.00 0.06 16 6 0.15 0.00 -0.13 -0.10 -0.02 0.08 0.11 0.01 -0.07 17 1 0.00 -0.43 0.00 0.07 0.00 -0.08 -0.05 0.00 0.07 18 1 0.00 0.05 0.00 0.15 0.00 -0.06 -0.14 0.00 0.05 19 8 -0.10 -0.04 0.09 0.04 -0.11 -0.02 -0.05 0.10 0.02 20 1 0.16 0.11 -0.17 -0.14 -0.27 0.10 -0.05 -0.08 0.01 21 1 -0.16 0.11 0.17 -0.14 0.27 0.10 -0.05 0.08 0.01 22 1 -0.24 0.03 -0.03 0.08 0.27 -0.09 -0.17 -0.27 0.05 23 1 0.23 0.03 0.03 0.08 -0.27 -0.09 -0.17 0.27 0.05 34 35 36 A A A Frequencies -- 1138.9487 1143.6981 1166.7986 Red. masses -- 1.2456 1.1106 2.5643 Frc consts -- 0.9520 0.8559 2.0569 IR Inten -- 0.3002 1.8011 152.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.03 0.01 2 6 -0.06 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.04 -0.02 0.01 -0.03 0.00 -0.05 0.01 0.04 0.01 4 6 0.04 0.02 0.01 0.03 0.00 0.05 0.01 -0.04 0.01 5 6 -0.06 -0.03 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.05 -0.04 0.05 0.00 0.01 0.00 0.02 0.19 -0.09 8 1 0.22 0.05 -0.18 -0.04 0.01 0.07 0.05 0.02 -0.03 9 1 -0.18 0.32 0.15 -0.09 0.42 0.12 -0.07 0.08 0.03 10 1 -0.18 -0.32 0.15 0.09 0.42 -0.11 -0.07 -0.08 0.03 11 1 0.22 -0.05 -0.18 0.04 0.01 -0.07 0.05 -0.02 -0.03 12 1 -0.05 0.04 0.05 0.00 0.01 0.00 0.02 -0.19 -0.09 13 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.07 14 8 0.00 0.02 0.00 0.00 0.00 0.00 0.14 -0.03 -0.11 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 0.10 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.07 17 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.08 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 0.04 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 0.03 -0.11 20 1 0.23 0.36 -0.21 -0.18 -0.50 0.11 0.01 0.01 0.03 21 1 0.24 -0.36 -0.21 0.18 -0.50 -0.11 0.01 -0.01 0.03 22 1 0.11 0.04 0.03 -0.01 0.01 -0.02 -0.44 -0.36 0.23 23 1 0.11 -0.04 0.03 0.01 0.01 0.02 -0.44 0.36 0.23 37 38 39 A A A Frequencies -- 1172.3072 1190.4757 1196.9232 Red. masses -- 1.2514 1.3353 1.0263 Frc consts -- 1.0133 1.1150 0.8663 IR Inten -- 13.3573 3.5812 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 -0.02 0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 -0.02 -0.07 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.10 0.61 -0.29 0.00 0.01 -0.01 -0.06 -0.33 0.16 8 1 0.00 0.03 0.04 0.01 0.00 -0.02 0.31 0.00 -0.48 9 1 -0.04 0.05 0.02 0.00 0.02 0.01 -0.02 0.17 0.06 10 1 -0.04 -0.05 0.02 0.00 0.02 -0.01 0.02 0.17 -0.05 11 1 0.00 -0.03 0.04 -0.01 0.00 0.02 -0.31 0.00 0.48 12 1 0.10 -0.61 -0.29 0.00 0.01 0.01 0.06 -0.33 -0.16 13 6 0.02 0.00 -0.01 0.06 0.06 -0.04 0.00 0.00 0.00 14 8 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 15 6 0.02 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.01 -0.06 0.06 0.04 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.35 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 -0.01 0.00 0.41 0.00 0.00 -0.02 0.00 19 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 20 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.03 0.07 0.00 21 1 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.03 0.07 0.00 22 1 0.08 0.06 -0.03 -0.37 -0.39 0.21 -0.01 0.01 -0.01 23 1 0.08 -0.06 -0.03 0.37 -0.39 -0.21 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1208.0000 1267.3192 1277.7277 Red. masses -- 1.0738 1.1122 1.1733 Frc consts -- 0.9233 1.0525 1.1286 IR Inten -- 1.2807 16.2767 21.4557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 3 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 0.02 0.08 -0.02 4 6 0.00 0.03 0.00 0.04 -0.04 -0.04 0.02 -0.08 -0.02 5 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 6 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.06 -0.02 0.00 0.01 0.00 -0.01 -0.07 0.05 8 1 -0.16 0.02 0.23 -0.03 0.01 0.05 0.08 -0.01 -0.08 9 1 0.24 -0.36 -0.14 0.46 0.18 0.06 -0.36 -0.31 -0.11 10 1 0.24 0.36 -0.14 -0.46 0.18 -0.06 -0.36 0.31 -0.11 11 1 -0.16 -0.02 0.23 0.03 0.01 -0.05 0.08 0.01 -0.08 12 1 0.00 -0.07 -0.02 0.00 0.01 0.00 -0.01 0.07 0.05 13 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.08 18 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.20 0.36 -0.20 -0.06 0.20 0.45 -0.01 0.30 0.37 21 1 0.20 -0.36 -0.20 0.06 0.20 -0.45 -0.01 -0.30 0.37 22 1 0.01 -0.01 0.02 0.01 0.01 0.00 0.02 0.01 0.00 23 1 0.01 0.01 0.02 -0.01 0.01 0.00 0.02 -0.01 0.00 43 44 45 A A A Frequencies -- 1286.9555 1289.2406 1302.5548 Red. masses -- 1.1664 1.9311 1.5781 Frc consts -- 1.1382 1.8911 1.5776 IR Inten -- 0.3789 28.3947 13.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 2 6 -0.01 0.01 0.01 0.03 -0.05 -0.03 -0.01 0.00 0.01 3 6 0.02 -0.04 -0.02 -0.08 0.17 0.06 0.00 0.00 0.00 4 6 0.02 0.04 -0.02 -0.08 -0.17 0.06 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.03 0.05 -0.03 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 7 1 0.00 0.04 -0.03 -0.03 -0.20 0.12 0.01 0.06 -0.03 8 1 -0.05 0.01 0.06 0.24 -0.03 -0.27 0.02 0.00 -0.04 9 1 -0.13 -0.01 0.00 0.31 -0.09 -0.06 0.02 -0.01 -0.01 10 1 -0.13 0.01 0.01 0.30 0.09 -0.06 -0.02 -0.01 0.01 11 1 -0.05 -0.01 0.06 0.24 0.03 -0.27 -0.02 0.00 0.04 12 1 0.00 -0.04 -0.03 -0.03 0.20 0.12 -0.01 0.06 0.03 13 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.06 0.05 -0.05 14 8 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.04 0.03 15 6 -0.06 0.00 0.05 -0.03 0.00 0.02 0.00 0.14 0.00 16 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.05 0.05 17 1 0.17 0.00 -0.64 0.08 0.00 -0.29 0.00 -0.66 0.00 18 1 0.68 0.00 -0.05 0.31 0.00 -0.02 0.00 -0.64 0.00 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.05 -0.04 -0.03 20 1 -0.03 0.03 0.12 0.10 0.02 -0.25 -0.01 -0.02 0.01 21 1 -0.03 -0.03 0.12 0.10 -0.02 -0.25 0.01 -0.02 -0.01 22 1 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.12 -0.15 0.09 23 1 0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.12 -0.15 -0.09 46 47 48 A A A Frequencies -- 1307.2463 1347.8399 1402.2175 Red. masses -- 1.3192 1.8409 3.0568 Frc consts -- 1.3282 1.9705 3.5412 IR Inten -- 0.2728 17.6947 3.0397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.02 0.26 0.02 2 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.07 -0.04 -0.12 3 6 0.00 0.03 -0.01 -0.10 0.11 0.09 -0.02 0.00 0.03 4 6 0.00 0.03 0.01 0.10 0.11 -0.09 -0.02 0.00 0.03 5 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.07 0.04 -0.12 6 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 -0.26 0.02 7 1 0.07 0.43 -0.23 -0.03 -0.20 0.11 -0.08 -0.22 0.25 8 1 0.23 0.01 -0.34 0.03 -0.03 0.00 -0.24 0.02 0.46 9 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.08 0.08 0.05 10 1 -0.12 -0.14 0.07 -0.15 -0.43 0.15 -0.08 -0.08 0.05 11 1 -0.23 0.00 0.34 -0.03 -0.03 0.00 -0.24 -0.02 0.46 12 1 -0.07 0.43 0.23 0.03 -0.20 -0.11 -0.08 0.22 0.25 13 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.04 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 0.01 17 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.08 -0.15 0.08 -0.17 -0.38 0.10 -0.02 -0.04 0.02 21 1 0.08 -0.15 -0.08 0.17 -0.38 -0.11 -0.02 0.04 0.02 22 1 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.02 -0.02 23 1 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.02 -0.02 49 50 51 A A A Frequencies -- 1518.4501 1625.5284 1682.2420 Red. masses -- 6.3321 8.5465 8.6207 Frc consts -- 8.6020 13.3054 14.3737 IR Inten -- 15.8841 11.5315 3.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.12 -0.09 -0.26 0.24 -0.14 -0.20 0.33 2 6 -0.14 -0.08 0.14 0.15 0.15 -0.27 0.17 0.16 -0.34 3 6 0.03 0.01 -0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.04 5 6 -0.14 0.08 0.14 0.15 -0.15 -0.27 -0.18 0.16 0.34 6 6 0.05 -0.06 -0.12 -0.09 0.26 0.23 0.14 -0.20 -0.33 7 1 0.09 0.08 -0.11 -0.11 -0.06 0.13 -0.04 0.29 -0.01 8 1 0.13 -0.06 0.00 -0.01 0.13 -0.01 -0.07 0.16 0.04 9 1 0.09 -0.10 -0.04 -0.14 0.12 0.04 -0.14 0.09 0.03 10 1 0.09 0.10 -0.04 -0.14 -0.11 0.04 0.14 0.09 -0.03 11 1 0.12 0.06 0.00 -0.01 -0.13 -0.01 0.07 0.17 -0.04 12 1 0.09 -0.08 -0.11 -0.11 0.06 0.13 0.04 0.29 0.01 13 6 0.06 0.41 0.02 -0.01 0.31 -0.02 0.01 0.00 0.00 14 8 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 16 6 0.06 -0.41 0.02 -0.01 -0.31 -0.02 -0.01 0.00 0.00 17 1 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.08 0.12 -0.09 -0.06 -0.10 0.08 0.02 0.05 -0.06 21 1 0.08 -0.12 -0.09 -0.06 0.10 0.08 -0.02 0.05 0.06 22 1 -0.37 0.16 0.07 -0.10 0.11 0.18 -0.03 0.00 -0.03 23 1 -0.37 -0.16 0.06 -0.10 -0.11 0.18 0.03 0.00 0.02 52 53 54 A A A Frequencies -- 2651.8815 2660.7701 2674.3003 Red. masses -- 1.0782 1.0956 1.0891 Frc consts -- 4.4674 4.5700 4.5892 IR Inten -- 1.7228 26.3323 72.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 -0.01 0.17 -0.43 0.00 0.00 0.00 0.01 -0.17 0.42 10 1 0.01 0.16 0.43 0.00 0.00 0.00 0.01 0.17 0.42 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.63 0.00 0.17 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 0.00 0.75 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.48 -0.18 0.15 0.00 0.00 0.00 0.49 -0.18 0.15 21 1 -0.48 -0.18 -0.15 0.00 0.00 0.00 0.49 0.19 0.15 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 -- 2698.7927 2736.2562 2737.9716 Red. masses -- 1.0400 1.0547 1.0471 Frc consts -- 4.4631 4.6525 4.6247 IR Inten -- 25.1800 3.2222 40.6755 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 0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.03 0.02 -0.03 4 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.03 -0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 0.20 -0.02 -0.03 0.17 -0.02 9 1 0.00 0.00 0.00 0.04 -0.17 0.47 0.05 -0.18 0.49 10 1 0.00 0.00 0.00 -0.05 -0.17 -0.48 0.05 0.17 0.49 11 1 0.00 0.00 0.00 0.03 0.19 0.02 -0.02 -0.15 -0.02 12 1 0.00 0.00 0.01 -0.02 -0.02 0.03 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.71 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 -0.14 0.15 -0.39 0.14 -0.15 21 1 0.00 0.00 0.00 -0.39 -0.14 -0.15 -0.40 -0.14 -0.16 22 1 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 23 1 0.01 0.02 -0.02 -0.01 -0.03 0.02 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2739.8240 2743.8747 2754.1031 Red. masses -- 1.0682 1.0695 1.0754 Frc consts -- 4.7243 4.7443 4.8062 IR Inten -- 50.4713 20.2718 212.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.01 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.01 0.00 6 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.09 -0.09 -0.15 0.09 -0.09 -0.14 0.00 0.00 0.01 8 1 -0.09 0.62 -0.07 -0.09 0.63 -0.08 0.03 -0.17 0.02 9 1 -0.01 0.06 -0.17 -0.01 0.04 -0.12 0.00 -0.01 0.02 10 1 0.01 0.05 0.15 -0.01 -0.04 -0.12 0.00 -0.01 -0.02 11 1 0.09 0.60 0.07 -0.10 -0.65 -0.08 -0.02 -0.17 -0.02 12 1 -0.09 -0.09 0.14 0.09 0.09 -0.14 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.04 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 0.04 -0.04 0.08 -0.03 0.03 0.00 0.00 0.00 21 1 0.12 0.04 0.05 0.08 0.03 0.03 0.00 0.00 0.00 22 1 0.06 -0.11 -0.10 -0.04 0.08 0.07 0.26 -0.46 -0.41 23 1 -0.07 -0.12 0.10 -0.04 -0.07 0.06 -0.26 -0.48 0.42 61 62 63 A A A Frequencies -- 2758.9612 2762.4996 2769.3793 Red. masses -- 1.0708 1.0854 1.0795 Frc consts -- 4.8025 4.8803 4.8778 IR Inten -- 50.8171 201.2722 25.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.01 -0.01 -0.02 0.02 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 6 -0.02 -0.03 0.04 0.01 0.01 -0.02 0.02 0.02 -0.04 7 1 -0.32 0.32 0.51 -0.13 0.13 0.20 -0.29 0.30 0.46 8 1 -0.03 0.19 -0.02 0.00 -0.03 0.00 -0.03 0.20 -0.03 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 11 1 0.03 0.19 0.02 0.00 0.03 0.00 -0.03 -0.21 -0.03 12 1 0.31 0.32 -0.50 -0.13 -0.14 0.21 -0.29 -0.30 0.46 13 6 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.01 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.01 -0.02 0.01 17 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 22 1 0.02 -0.03 -0.02 -0.25 0.45 0.40 0.10 -0.18 -0.16 23 1 -0.02 -0.03 0.03 -0.24 -0.44 0.39 0.09 0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 925.757051674.935271826.26048 X 0.99933 0.00006 -0.03663 Y -0.00007 1.00000 -0.00026 Z 0.03663 0.00027 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09356 0.05171 0.04743 Rotational constants (GHZ): 1.94948 1.07750 0.98822 1 imaginary frequencies ignored. Zero-point vibrational energy 470221.5 (Joules/Mol) 112.38563 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.57 213.96 214.82 287.24 288.90 (Kelvin) 312.89 333.83 499.96 660.74 751.22 771.15 808.40 998.06 1097.73 1130.67 1146.08 1179.83 1242.25 1265.68 1319.51 1365.09 1377.79 1399.75 1426.79 1431.38 1454.64 1484.45 1502.55 1505.19 1520.11 1577.14 1591.77 1638.69 1645.52 1678.76 1686.69 1712.83 1722.10 1738.04 1823.39 1838.36 1851.64 1854.93 1874.08 1880.83 1939.24 2017.48 2184.71 2338.77 2420.37 3815.46 3828.25 3847.72 3882.96 3936.86 3939.33 3941.99 3947.82 3962.54 3969.52 3974.62 3984.51 Zero-point correction= 0.179098 (Hartree/Particle) Thermal correction to Energy= 0.188684 Thermal correction to Enthalpy= 0.189629 Thermal correction to Gibbs Free Energy= 0.144221 Sum of electronic and zero-point Energies= 0.169653 Sum of electronic and thermal Energies= 0.179240 Sum of electronic and thermal Enthalpies= 0.180184 Sum of electronic and thermal Free Energies= 0.134776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.401 37.669 95.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.428 Vibrational 116.624 31.707 25.174 Vibration 1 0.595 1.978 4.827 Vibration 2 0.618 1.904 2.689 Vibration 3 0.618 1.903 2.681 Vibration 4 0.638 1.840 2.136 Vibration 5 0.638 1.839 2.126 Vibration 6 0.646 1.814 1.980 Vibration 7 0.653 1.792 1.863 Vibration 8 0.725 1.580 1.178 Vibration 9 0.817 1.340 0.768 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.170 0.574 Vibration 12 0.918 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.460578D-66 -66.336697 -152.745889 Total V=0 0.110267D+17 16.042446 36.939098 Vib (Bot) 0.103717D-79 -79.984152 -184.170315 Vib (Bot) 1 0.415568D+01 0.618642 1.424477 Vib (Bot) 2 0.136404D+01 0.134828 0.310452 Vib (Bot) 3 0.135835D+01 0.133013 0.306273 Vib (Bot) 4 0.998910D+00 -0.000473 -0.001090 Vib (Bot) 5 0.992717D+00 -0.003175 -0.007310 Vib (Bot) 6 0.910514D+00 -0.040713 -0.093746 Vib (Bot) 7 0.848108D+00 -0.071549 -0.164748 Vib (Bot) 8 0.531815D+00 -0.274240 -0.631460 Vib (Bot) 9 0.370607D+00 -0.431086 -0.992612 Vib (Bot) 10 0.308542D+00 -0.510685 -1.175896 Vib (Bot) 11 0.296721D+00 -0.527651 -1.214962 Vib (Bot) 12 0.276112D+00 -0.558914 -1.286947 Vib (V=0) 0.248309D+03 2.394992 5.514672 Vib (V=0) 1 0.468565D+01 0.670770 1.544505 Vib (V=0) 2 0.195279D+01 0.290656 0.669261 Vib (V=0) 3 0.194745D+01 0.289467 0.666523 Vib (V=0) 4 0.161706D+01 0.208726 0.480609 Vib (V=0) 5 0.161152D+01 0.207237 0.477181 Vib (V=0) 6 0.153877D+01 0.187173 0.430981 Vib (V=0) 7 0.148452D+01 0.171587 0.395094 Vib (V=0) 8 0.122995D+01 0.089887 0.206973 Vib (V=0) 9 0.112237D+01 0.050138 0.115446 Vib (V=0) 10 0.108754D+01 0.036444 0.083914 Vib (V=0) 11 0.108142D+01 0.033992 0.078270 Vib (V=0) 12 0.107117D+01 0.029859 0.068754 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.602387D+06 5.779875 13.308655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007905 -0.000063724 -0.000011797 2 6 -0.015045514 -0.005656212 0.011840935 3 6 0.000007467 0.000035006 0.000012892 4 6 -0.000006961 -0.000031202 0.000027683 5 6 -0.014295616 0.006560029 0.012012940 6 6 0.000003453 0.000026520 0.000008247 7 1 -0.000022584 0.000016849 -0.000016478 8 1 0.000001752 0.000017565 0.000005617 9 1 0.000008155 0.000000626 -0.000006253 10 1 0.000004668 0.000002458 -0.000008018 11 1 0.000011162 -0.000014978 0.000004895 12 1 -0.000009422 -0.000008390 -0.000009760 13 6 0.014298412 -0.006516316 -0.012037594 14 8 -0.000001976 -0.000007117 -0.000019420 15 6 -0.000036846 0.000003210 -0.000016231 16 6 0.015033095 0.005639208 -0.011827121 17 1 0.000019477 0.000009003 0.000011001 18 1 0.000018433 -0.000010722 0.000003163 19 8 0.000009312 -0.000002516 0.000008067 20 1 0.000006329 -0.000002397 0.000005663 21 1 -0.000001715 -0.000001596 0.000008308 22 1 -0.000002105 0.000011278 0.000002890 23 1 0.000008928 -0.000006582 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.015045514 RMS 0.004784906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019499471 RMS 0.002218619 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00357 0.00509 0.00982 0.01072 Eigenvalues --- 0.01092 0.01691 0.01784 0.01910 0.01962 Eigenvalues --- 0.02388 0.02411 0.02578 0.02888 0.02917 Eigenvalues --- 0.03152 0.03177 0.03558 0.03935 0.04080 Eigenvalues --- 0.04786 0.04802 0.05679 0.06513 0.06698 Eigenvalues --- 0.06704 0.07073 0.07181 0.07822 0.08543 Eigenvalues --- 0.08897 0.09346 0.10149 0.10391 0.10546 Eigenvalues --- 0.11145 0.14322 0.20322 0.23830 0.24343 Eigenvalues --- 0.24662 0.25116 0.25191 0.25197 0.26353 Eigenvalues --- 0.26518 0.26828 0.26936 0.27042 0.27646 Eigenvalues --- 0.28226 0.31154 0.32469 0.32708 0.34452 Eigenvalues --- 0.36757 0.37566 0.42065 0.54790 0.55142 Eigenvalues --- 0.610861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032498 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58264 0.00031 0.00000 -0.00006 -0.00006 2.58258 R2 2.70860 0.00077 0.00000 0.00007 0.00007 2.70867 R3 2.05281 -0.00003 0.00000 -0.00012 -0.00012 2.05269 R4 2.85104 0.00027 0.00000 0.00001 0.00001 2.85105 R5 2.05986 -0.00002 0.00000 -0.00007 -0.00007 2.05979 R6 4.17629 0.01950 0.00000 0.00000 0.00000 4.17629 R7 2.91360 0.00069 0.00000 -0.00009 -0.00009 2.91351 R8 2.08985 0.00001 0.00000 0.00003 0.00003 2.08989 R9 2.10135 0.00000 0.00000 0.00002 0.00002 2.10137 R10 2.85089 0.00026 0.00000 -0.00006 -0.00006 2.85083 R11 2.08988 0.00001 0.00000 0.00004 0.00004 2.08992 R12 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 R13 2.58226 0.00036 0.00000 0.00003 0.00003 2.58228 R14 2.05973 -0.00001 0.00000 -0.00006 -0.00006 2.05967 R15 4.18480 0.01937 0.00000 0.00000 0.00000 4.18480 R16 2.05281 -0.00002 0.00000 -0.00006 -0.00006 2.05275 R17 2.66668 0.00002 0.00000 -0.00006 -0.00006 2.66662 R18 2.59966 -0.00135 0.00000 0.00004 0.00004 2.59970 R19 2.02384 0.00001 0.00000 0.00003 0.00003 2.02387 R20 2.74836 -0.00007 0.00000 -0.00003 -0.00003 2.74833 R21 2.07327 0.00001 0.00000 0.00007 0.00007 2.07334 R22 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 R23 2.74820 -0.00007 0.00000 -0.00006 -0.00006 2.74815 R24 2.66704 0.00004 0.00000 0.00007 0.00007 2.66711 R25 2.02410 0.00000 0.00000 0.00000 0.00000 2.02410 A1 2.06727 0.00034 0.00000 -0.00003 -0.00003 2.06724 A2 2.12236 -0.00017 0.00000 0.00007 0.00007 2.12244 A3 2.07477 -0.00010 0.00000 -0.00002 -0.00002 2.07474 A4 2.11675 -0.00060 0.00000 -0.00006 -0.00006 2.11669 A5 2.10742 0.00027 0.00000 0.00000 0.00000 2.10742 A6 1.66718 0.00036 0.00000 0.00018 0.00018 1.66736 A7 2.01124 0.00029 0.00000 0.00004 0.00004 2.01128 A8 1.63125 0.00038 0.00000 -0.00012 -0.00012 1.63113 A9 1.70246 -0.00063 0.00000 -0.00001 -0.00001 1.70245 A10 1.97745 0.00034 0.00000 0.00005 0.00005 1.97750 A11 1.94066 -0.00012 0.00000 -0.00005 -0.00005 1.94061 A12 1.87180 -0.00010 0.00000 -0.00007 -0.00007 1.87174 A13 1.92587 0.00017 0.00000 -0.00002 -0.00002 1.92585 A14 1.90484 -0.00039 0.00000 0.00001 0.00001 1.90485 A15 1.83668 0.00006 0.00000 0.00008 0.00008 1.83676 A16 1.97754 0.00033 0.00000 0.00001 0.00001 1.97755 A17 1.92586 0.00019 0.00000 -0.00001 -0.00001 1.92585 A18 1.90482 -0.00040 0.00000 0.00002 0.00002 1.90484 A19 1.94050 -0.00013 0.00000 -0.00002 -0.00002 1.94048 A20 1.87194 -0.00009 0.00000 -0.00008 -0.00008 1.87186 A21 1.83665 0.00006 0.00000 0.00008 0.00008 1.83673 A22 2.11744 -0.00062 0.00000 -0.00020 -0.00020 2.11725 A23 2.01109 0.00030 0.00000 0.00022 0.00022 2.01132 A24 1.62939 0.00040 0.00000 0.00024 0.00024 1.62963 A25 2.10769 0.00027 0.00000 -0.00004 -0.00004 2.10765 A26 1.66530 0.00036 0.00000 0.00006 0.00006 1.66536 A27 1.70377 -0.00066 0.00000 -0.00027 -0.00027 1.70350 A28 2.06744 0.00035 0.00000 0.00003 0.00003 2.06747 A29 2.07467 -0.00010 0.00000 -0.00006 -0.00006 2.07462 A30 2.12239 -0.00018 0.00000 0.00003 0.00003 2.12242 A31 1.75259 0.00041 0.00000 0.00013 0.00013 1.75272 A32 1.88268 -0.00099 0.00000 0.00000 0.00000 1.88268 A33 1.43368 0.00052 0.00000 -0.00020 -0.00020 1.43349 A34 1.91577 0.00020 0.00000 0.00002 0.00002 1.91579 A35 1.95250 -0.00010 0.00000 -0.00005 -0.00005 1.95245 A36 2.34543 -0.00003 0.00000 0.00007 0.00007 2.34550 A37 1.86431 -0.00010 0.00000 0.00001 0.00001 1.86432 A38 1.88811 0.00014 0.00000 -0.00005 -0.00005 1.88805 A39 1.89542 -0.00006 0.00000 0.00019 0.00019 1.89561 A40 1.85794 -0.00015 0.00000 0.00001 0.00001 1.85795 A41 2.03134 -0.00002 0.00000 -0.00031 -0.00031 2.03103 A42 1.88785 0.00015 0.00000 0.00019 0.00019 1.88804 A43 1.89582 -0.00007 0.00000 -0.00001 -0.00001 1.89581 A44 1.88366 -0.00101 0.00000 0.00000 0.00000 1.88366 A45 1.75257 0.00041 0.00000 0.00018 0.00018 1.75275 A46 1.43615 0.00054 0.00000 0.00004 0.00004 1.43619 A47 1.91553 0.00020 0.00000 -0.00006 -0.00006 1.91547 A48 2.34447 -0.00003 0.00000 0.00012 0.00012 2.34459 A49 1.95219 -0.00011 0.00000 -0.00015 -0.00015 1.95204 A50 1.86430 -0.00011 0.00000 0.00001 0.00001 1.86431 D1 -0.54415 0.00026 0.00000 -0.00022 -0.00022 -0.54438 D2 2.94015 0.00036 0.00000 -0.00016 -0.00016 2.93999 D3 1.15677 0.00082 0.00000 -0.00026 -0.00026 1.15651 D4 2.80687 -0.00012 0.00000 -0.00032 -0.00032 2.80655 D5 0.00799 -0.00002 0.00000 -0.00026 -0.00026 0.00773 D6 -1.77539 0.00044 0.00000 -0.00036 -0.00036 -1.77575 D7 0.00039 0.00000 0.00000 0.00032 0.00032 0.00071 D8 -2.93812 -0.00036 0.00000 0.00030 0.00030 -2.93782 D9 2.93836 0.00036 0.00000 0.00043 0.00043 2.93879 D10 -0.00015 0.00000 0.00000 0.00041 0.00041 0.00026 D11 0.51955 -0.00027 0.00000 -0.00036 -0.00036 0.51919 D12 2.70045 0.00013 0.00000 -0.00039 -0.00039 2.70006 D13 -1.58350 0.00008 0.00000 -0.00036 -0.00036 -1.58386 D14 -2.94701 -0.00035 0.00000 -0.00042 -0.00042 -2.94744 D15 -0.76611 0.00005 0.00000 -0.00045 -0.00045 -0.76656 D16 1.23312 -0.00001 0.00000 -0.00042 -0.00042 1.23270 D17 -1.20140 -0.00083 0.00000 -0.00048 -0.00048 -1.20188 D18 0.97951 -0.00043 0.00000 -0.00051 -0.00051 0.97899 D19 2.97874 -0.00049 0.00000 -0.00048 -0.00048 2.97826 D20 -1.00699 0.00022 0.00000 -0.00003 -0.00003 -1.00702 D21 0.99790 0.00027 0.00000 -0.00001 -0.00001 0.99789 D22 2.93376 0.00020 0.00000 -0.00017 -0.00017 2.93359 D23 1.12059 -0.00029 0.00000 -0.00009 -0.00009 1.12050 D24 3.12548 -0.00024 0.00000 -0.00007 -0.00007 3.12542 D25 -1.22184 -0.00030 0.00000 -0.00022 -0.00022 -1.22207 D26 -3.13747 -0.00001 0.00000 -0.00006 -0.00006 -3.13753 D27 -1.13257 0.00004 0.00000 -0.00004 -0.00004 -1.13262 D28 0.80329 -0.00002 0.00000 -0.00020 -0.00020 0.80309 D29 -0.00220 0.00001 0.00000 0.00080 0.00080 -0.00140 D30 2.18650 0.00024 0.00000 0.00078 0.00078 2.18728 D31 -2.08662 0.00018 0.00000 0.00088 0.00088 -2.08574 D32 -2.19105 -0.00023 0.00000 0.00084 0.00084 -2.19021 D33 -0.00235 0.00000 0.00000 0.00083 0.00083 -0.00153 D34 2.00771 -0.00005 0.00000 0.00092 0.00092 2.00863 D35 2.08201 -0.00017 0.00000 0.00075 0.00075 2.08277 D36 -2.01247 0.00006 0.00000 0.00074 0.00074 -2.01174 D37 -0.00241 0.00000 0.00000 0.00083 0.00083 -0.00158 D38 -0.51588 0.00027 0.00000 -0.00075 -0.00075 -0.51663 D39 2.94794 0.00036 0.00000 -0.00071 -0.00071 2.94722 D40 1.20179 0.00086 0.00000 -0.00056 -0.00056 1.20123 D41 -2.69671 -0.00013 0.00000 -0.00073 -0.00073 -2.69744 D42 0.76711 -0.00004 0.00000 -0.00070 -0.00070 0.76641 D43 -0.97904 0.00045 0.00000 -0.00054 -0.00054 -0.97958 D44 1.58729 -0.00008 0.00000 -0.00077 -0.00077 1.58652 D45 -1.23208 0.00001 0.00000 -0.00074 -0.00074 -1.23281 D46 -2.97822 0.00050 0.00000 -0.00058 -0.00058 -2.97880 D47 0.54244 -0.00026 0.00000 0.00017 0.00017 0.54261 D48 -2.80805 0.00012 0.00000 0.00019 0.00019 -2.80787 D49 -2.93904 -0.00036 0.00000 0.00018 0.00018 -2.93886 D50 -0.00635 0.00002 0.00000 0.00019 0.00019 -0.00615 D51 -1.15523 -0.00085 0.00000 -0.00011 -0.00011 -1.15535 D52 1.77746 -0.00047 0.00000 -0.00010 -0.00010 1.77736 D53 -3.12425 0.00024 0.00000 -0.00005 -0.00005 -3.12430 D54 -1.11942 0.00029 0.00000 0.00003 0.00003 -1.11940 D55 1.22312 0.00031 0.00000 0.00004 0.00004 1.22316 D56 -0.99649 -0.00027 0.00000 -0.00021 -0.00021 -0.99669 D57 1.00834 -0.00023 0.00000 -0.00013 -0.00013 1.00821 D58 -2.93230 -0.00021 0.00000 -0.00011 -0.00011 -2.93242 D59 1.13411 -0.00004 0.00000 -0.00028 -0.00028 1.13383 D60 3.13894 0.00000 0.00000 -0.00021 -0.00021 3.13873 D61 -0.80170 0.00002 0.00000 -0.00019 -0.00019 -0.80190 D62 1.91273 -0.00070 0.00000 -0.00001 -0.00001 1.91272 D63 -0.06694 0.00014 0.00000 -0.00008 -0.00008 -0.06702 D64 -2.87570 0.00001 0.00000 -0.00018 -0.00018 -2.87588 D65 -0.00081 -0.00001 0.00000 0.00009 0.00009 -0.00071 D66 -1.89526 -0.00008 0.00000 -0.00009 -0.00009 -1.89535 D67 1.68903 -0.00025 0.00000 0.00020 0.00020 1.68923 D68 1.89330 0.00007 0.00000 0.00025 0.00025 1.89354 D69 -0.00116 0.00000 0.00000 0.00007 0.00007 -0.00109 D70 -2.70005 -0.00017 0.00000 0.00036 0.00036 -2.69969 D71 -1.68644 0.00025 0.00000 0.00035 0.00035 -1.68610 D72 2.70229 0.00018 0.00000 0.00017 0.00017 2.70245 D73 0.00339 0.00000 0.00000 0.00046 0.00046 0.00385 D74 2.13190 -0.00007 0.00000 0.00026 0.00026 2.13216 D75 -1.93187 -0.00005 0.00000 -0.00003 -0.00003 -1.93191 D76 0.10646 -0.00024 0.00000 0.00006 0.00006 0.10652 D77 -0.10714 0.00024 0.00000 -0.00002 -0.00002 -0.10716 D78 -2.13274 0.00009 0.00000 -0.00006 -0.00006 -2.13280 D79 1.93093 0.00006 0.00000 0.00021 0.00021 1.93114 D80 -1.91190 0.00073 0.00000 -0.00009 -0.00009 -1.91200 D81 0.06877 -0.00014 0.00000 -0.00003 -0.00003 0.06875 D82 2.87389 -0.00001 0.00000 -0.00018 -0.00018 2.87371 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-5.058143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.4333 -DE/DX = 0.0008 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5087 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(2,16) 2.21 -DE/DX = 0.0195 ! ! R7 R(3,4) 1.5418 -DE/DX = 0.0007 ! ! R8 R(3,9) 1.1059 -DE/DX = 0.0 ! ! R9 R(3,21) 1.112 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5086 -DE/DX = 0.0003 ! ! R11 R(4,10) 1.1059 -DE/DX = 0.0 ! ! R12 R(4,20) 1.112 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3665 -DE/DX = 0.0004 ! ! R14 R(5,11) 1.09 -DE/DX = 0.0 ! ! R15 R(5,13) 2.2145 -DE/DX = 0.0194 ! ! R16 R(6,12) 1.0863 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R18 R(13,16) 1.3757 -DE/DX = -0.0014 ! ! R19 R(13,22) 1.071 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4544 -DE/DX = -0.0001 ! ! R21 R(15,17) 1.0971 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0977 -DE/DX = 0.0 ! ! R23 R(15,19) 1.4543 -DE/DX = -0.0001 ! ! R24 R(16,19) 1.4113 -DE/DX = 0.0 ! ! R25 R(16,23) 1.0711 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4458 -DE/DX = 0.0003 ! ! A2 A(2,1,7) 121.6023 -DE/DX = -0.0002 ! ! A3 A(6,1,7) 118.8755 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.2807 -DE/DX = -0.0006 ! ! A5 A(1,2,8) 120.7465 -DE/DX = 0.0003 ! ! A6 A(1,2,16) 95.5224 -DE/DX = 0.0004 ! ! A7 A(3,2,8) 115.2354 -DE/DX = 0.0003 ! ! A8 A(3,2,16) 93.4637 -DE/DX = 0.0004 ! ! A9 A(8,2,16) 97.544 -DE/DX = -0.0006 ! ! A10 A(2,3,4) 113.2996 -DE/DX = 0.0003 ! ! A11 A(2,3,9) 111.1915 -DE/DX = -0.0001 ! ! A12 A(2,3,21) 107.2464 -DE/DX = -0.0001 ! ! A13 A(4,3,9) 110.3444 -DE/DX = 0.0002 ! ! A14 A(4,3,21) 109.1392 -DE/DX = -0.0004 ! ! A15 A(9,3,21) 105.2342 -DE/DX = 0.0001 ! ! A16 A(3,4,5) 113.3045 -DE/DX = 0.0003 ! ! A17 A(3,4,10) 110.3438 -DE/DX = 0.0002 ! ! A18 A(3,4,20) 109.1383 -DE/DX = -0.0004 ! ! A19 A(5,4,10) 111.1824 -DE/DX = -0.0001 ! ! A20 A(5,4,20) 107.254 -DE/DX = -0.0001 ! ! A21 A(10,4,20) 105.2322 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 121.3206 -DE/DX = -0.0006 ! ! A23 A(4,5,11) 115.227 -DE/DX = 0.0003 ! ! A24 A(4,5,13) 93.3571 -DE/DX = 0.0004 ! ! A25 A(6,5,11) 120.7619 -DE/DX = 0.0003 ! ! A26 A(6,5,13) 95.4147 -DE/DX = 0.0004 ! ! A27 A(11,5,13) 97.6189 -DE/DX = -0.0007 ! ! A28 A(1,6,5) 118.4556 -DE/DX = 0.0004 ! ! A29 A(1,6,12) 118.87 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.6037 -DE/DX = -0.0002 ! ! A31 A(5,13,14) 100.416 -DE/DX = 0.0004 ! ! A32 A(5,13,16) 107.8694 -DE/DX = -0.001 ! ! A33 A(5,13,22) 82.144 -DE/DX = 0.0005 ! ! A34 A(14,13,16) 109.7654 -DE/DX = 0.0002 ! ! A35 A(14,13,22) 111.8701 -DE/DX = -0.0001 ! ! A36 A(16,13,22) 134.3834 -DE/DX = 0.0 ! ! A37 A(13,14,15) 106.8168 -DE/DX = -0.0001 ! ! A38 A(14,15,17) 108.1805 -DE/DX = 0.0001 ! ! A39 A(14,15,18) 108.5995 -DE/DX = -0.0001 ! ! A40 A(14,15,19) 106.452 -DE/DX = -0.0001 ! ! A41 A(17,15,18) 116.3871 -DE/DX = 0.0 ! ! A42 A(17,15,19) 108.166 -DE/DX = 0.0002 ! ! A43 A(18,15,19) 108.6226 -DE/DX = -0.0001 ! ! A44 A(2,16,13) 107.9257 -DE/DX = -0.001 ! ! A45 A(2,16,19) 100.4151 -DE/DX = 0.0004 ! ! A46 A(2,16,23) 82.2854 -DE/DX = 0.0005 ! ! A47 A(13,16,19) 109.7516 -DE/DX = 0.0002 ! ! A48 A(13,16,23) 134.3283 -DE/DX = 0.0 ! ! A49 A(19,16,23) 111.8522 -DE/DX = -0.0001 ! ! A50 A(15,19,16) 106.8163 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -31.1778 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) 168.4581 -DE/DX = 0.0004 ! ! D3 D(6,1,2,16) 66.2781 -DE/DX = 0.0008 ! ! D4 D(7,1,2,3) 160.8221 -DE/DX = -0.0001 ! ! D5 D(7,1,2,8) 0.458 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -101.7221 -DE/DX = 0.0004 ! ! D7 D(2,1,6,5) 0.0222 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -168.3418 -DE/DX = -0.0004 ! ! D9 D(7,1,6,5) 168.3555 -DE/DX = 0.0004 ! ! D10 D(7,1,6,12) -0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.7678 -DE/DX = -0.0003 ! ! D12 D(1,2,3,9) 154.7244 -DE/DX = 0.0001 ! ! D13 D(1,2,3,21) -90.7281 -DE/DX = 0.0001 ! ! D14 D(8,2,3,4) -168.8515 -DE/DX = -0.0004 ! ! D15 D(8,2,3,9) -43.8949 -DE/DX = 0.0 ! ! D16 D(8,2,3,21) 70.6527 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -68.835 -DE/DX = -0.0008 ! ! D18 D(16,2,3,9) 56.1216 -DE/DX = -0.0004 ! ! D19 D(16,2,3,21) 170.6692 -DE/DX = -0.0005 ! ! D20 D(1,2,16,13) -57.6965 -DE/DX = 0.0002 ! ! D21 D(1,2,16,19) 57.1756 -DE/DX = 0.0003 ! ! D22 D(1,2,16,23) 168.0921 -DE/DX = 0.0002 ! ! D23 D(3,2,16,13) 64.2049 -DE/DX = -0.0003 ! ! D24 D(3,2,16,19) 179.077 -DE/DX = -0.0002 ! ! D25 D(3,2,16,23) -70.0065 -DE/DX = -0.0003 ! ! D26 D(8,2,16,13) -179.7637 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -64.8916 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 46.0249 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.1259 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 125.2774 -DE/DX = 0.0002 ! ! D31 D(2,3,4,20) -119.5545 -DE/DX = 0.0002 ! ! D32 D(9,3,4,5) -125.5382 -DE/DX = -0.0002 ! ! D33 D(9,3,4,10) -0.1348 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.0333 -DE/DX = -0.0001 ! ! D35 D(21,3,4,5) 119.2905 -DE/DX = -0.0002 ! ! D36 D(21,3,4,10) -115.3062 -DE/DX = 0.0001 ! ! D37 D(21,3,4,20) -0.1381 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) -29.5576 -DE/DX = 0.0003 ! ! D39 D(3,4,5,11) 168.9043 -DE/DX = 0.0004 ! ! D40 D(3,4,5,13) 68.8576 -DE/DX = 0.0009 ! ! D41 D(10,4,5,6) -154.5098 -DE/DX = -0.0001 ! ! D42 D(10,4,5,11) 43.9521 -DE/DX = 0.0 ! ! D43 D(10,4,5,13) -56.0947 -DE/DX = 0.0005 ! ! D44 D(20,4,5,6) 90.9453 -DE/DX = -0.0001 ! ! D45 D(20,4,5,11) -70.5928 -DE/DX = 0.0 ! ! D46 D(20,4,5,13) -170.6395 -DE/DX = 0.0005 ! ! D47 D(4,5,6,1) 31.0793 -DE/DX = -0.0003 ! ! D48 D(4,5,6,12) -160.8897 -DE/DX = 0.0001 ! ! D49 D(11,5,6,1) -168.3946 -DE/DX = -0.0004 ! ! D50 D(11,5,6,12) -0.3636 -DE/DX = 0.0 ! ! D51 D(13,5,6,1) -66.19 -DE/DX = -0.0009 ! ! D52 D(13,5,6,12) 101.841 -DE/DX = -0.0005 ! ! D53 D(4,5,13,14) -179.0063 -DE/DX = 0.0002 ! ! D54 D(4,5,13,16) -64.1383 -DE/DX = 0.0003 ! ! D55 D(4,5,13,22) 70.0795 -DE/DX = 0.0003 ! ! D56 D(6,5,13,14) -57.0944 -DE/DX = -0.0003 ! ! D57 D(6,5,13,16) 57.7736 -DE/DX = -0.0002 ! ! D58 D(6,5,13,22) -168.0086 -DE/DX = -0.0002 ! ! D59 D(11,5,13,14) 64.9799 -DE/DX = 0.0 ! ! D60 D(11,5,13,16) 179.8479 -DE/DX = 0.0 ! ! D61 D(11,5,13,22) -45.9343 -DE/DX = 0.0 ! ! D62 D(5,13,14,15) 109.5911 -DE/DX = -0.0007 ! ! D63 D(16,13,14,15) -3.8356 -DE/DX = 0.0001 ! ! D64 D(22,13,14,15) -164.7656 -DE/DX = 0.0 ! ! D65 D(5,13,16,2) -0.0462 -DE/DX = 0.0 ! ! D66 D(5,13,16,19) -108.5902 -DE/DX = -0.0001 ! ! D67 D(5,13,16,23) 96.7744 -DE/DX = -0.0003 ! ! D68 D(14,13,16,2) 108.4778 -DE/DX = 0.0001 ! ! D69 D(14,13,16,19) -0.0663 -DE/DX = 0.0 ! ! D70 D(14,13,16,23) -154.7016 -DE/DX = -0.0002 ! ! D71 D(22,13,16,2) -96.6261 -DE/DX = 0.0002 ! ! D72 D(22,13,16,19) 154.8298 -DE/DX = 0.0002 ! ! D73 D(22,13,16,23) 0.1944 -DE/DX = 0.0 ! ! D74 D(13,14,15,17) 122.1491 -DE/DX = -0.0001 ! ! D75 D(13,14,15,18) -110.6881 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 6.1 -DE/DX = -0.0002 ! ! D77 D(14,15,19,16) -6.1384 -DE/DX = 0.0002 ! ! D78 D(17,15,19,16) -122.1972 -DE/DX = 0.0001 ! ! D79 D(18,15,19,16) 110.6343 -DE/DX = 0.0001 ! ! D80 D(2,16,19,15) -109.5441 -DE/DX = 0.0007 ! ! D81 D(13,16,19,15) 3.9405 -DE/DX = -0.0001 ! ! 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:45:41 2018.