Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM P M6 Opt 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7423 0.0149 0.09019 C 1.42925 0.84101 0.89152 C 2.92718 0.89979 0.927 C 3.57497 0.22265 -0.29114 C 2.89489 -1.11915 -0.5929 C 1.40069 -0.92227 -0.8881 C -0.7423 -0.01489 0.09019 C -1.42925 -0.84101 0.89152 C -2.92718 -0.89979 0.92701 C -3.57497 -0.22266 -0.29114 C -2.89489 1.11915 -0.5929 C -1.40069 0.92227 -0.88809 H 0.92385 1.51155 1.58419 H 3.27876 0.41125 1.86043 H 3.49383 0.88771 -1.17235 H 3.38731 -1.61445 -1.44906 H 0.88322 -1.90259 -0.88016 H -0.92385 -1.51155 1.58419 H -3.26283 -1.95391 0.99085 H -3.49383 -0.88771 -1.17235 H -3.38731 1.61445 -1.44906 H -0.88323 1.90259 -0.88016 H 3.26283 1.95391 0.99085 H 4.65495 0.07343 -0.11321 H 3.01588 -1.80004 0.27187 H 1.26579 -0.51619 -1.91201 H -1.26579 0.51619 -1.912 H -3.01588 1.80004 0.27187 H -4.65495 -0.07344 -0.11321 H -3.27876 -0.41125 1.86043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3403 estimate D2E/DX2 ! ! R2 R(1,6) 1.5062 estimate D2E/DX2 ! ! R3 R(1,7) 1.4849 estimate D2E/DX2 ! ! R4 R(2,3) 1.4995 estimate D2E/DX2 ! ! R5 R(2,13) 1.0885 estimate D2E/DX2 ! ! R6 R(3,4) 1.5369 estimate D2E/DX2 ! ! R7 R(3,14) 1.1107 estimate D2E/DX2 ! ! R8 R(3,23) 1.1081 estimate D2E/DX2 ! ! R9 R(4,5) 1.5343 estimate D2E/DX2 ! ! R10 R(4,15) 1.107 estimate D2E/DX2 ! ! R11 R(4,24) 1.1047 estimate D2E/DX2 ! ! R12 R(5,6) 1.5358 estimate D2E/DX2 ! ! R13 R(5,16) 1.1049 estimate D2E/DX2 ! ! R14 R(5,25) 1.1073 estimate D2E/DX2 ! ! R15 R(6,17) 1.1085 estimate D2E/DX2 ! ! R16 R(6,26) 1.1097 estimate D2E/DX2 ! ! R17 R(7,8) 1.3403 estimate D2E/DX2 ! ! R18 R(7,12) 1.5062 estimate D2E/DX2 ! ! R19 R(8,9) 1.4995 estimate D2E/DX2 ! ! R20 R(8,18) 1.0885 estimate D2E/DX2 ! ! R21 R(9,10) 1.5369 estimate D2E/DX2 ! ! R22 R(9,19) 1.1081 estimate D2E/DX2 ! ! R23 R(9,30) 1.1107 estimate D2E/DX2 ! ! R24 R(10,11) 1.5343 estimate D2E/DX2 ! ! R25 R(10,20) 1.107 estimate D2E/DX2 ! ! R26 R(10,29) 1.1047 estimate D2E/DX2 ! ! R27 R(11,12) 1.5358 estimate D2E/DX2 ! ! R28 R(11,21) 1.1049 estimate D2E/DX2 ! ! R29 R(11,28) 1.1073 estimate D2E/DX2 ! ! R30 R(12,22) 1.1085 estimate D2E/DX2 ! ! R31 R(12,27) 1.1097 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.2135 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.6534 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.1211 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3867 estimate D2E/DX2 ! ! A5 A(1,2,13) 121.4774 estimate D2E/DX2 ! ! A6 A(3,2,13) 115.1266 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.6455 estimate D2E/DX2 ! ! A8 A(2,3,14) 108.5945 estimate D2E/DX2 ! ! A9 A(2,3,23) 109.9516 estimate D2E/DX2 ! ! A10 A(4,3,14) 109.8103 estimate D2E/DX2 ! ! A11 A(4,3,23) 109.7014 estimate D2E/DX2 ! ! A12 A(14,3,23) 105.91 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.7549 estimate D2E/DX2 ! ! A14 A(3,4,15) 109.5943 estimate D2E/DX2 ! ! A15 A(3,4,24) 110.116 estimate D2E/DX2 ! ! A16 A(5,4,15) 109.6554 estimate D2E/DX2 ! ! A17 A(5,4,24) 110.2978 estimate D2E/DX2 ! ! A18 A(15,4,24) 106.3222 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.9133 estimate D2E/DX2 ! ! A20 A(4,5,16) 110.2974 estimate D2E/DX2 ! ! A21 A(4,5,25) 109.6178 estimate D2E/DX2 ! ! A22 A(6,5,16) 110.0072 estimate D2E/DX2 ! ! A23 A(6,5,25) 109.5883 estimate D2E/DX2 ! ! A24 A(16,5,25) 106.3084 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.3459 estimate D2E/DX2 ! ! A26 A(1,6,17) 109.9702 estimate D2E/DX2 ! ! A27 A(1,6,26) 108.5693 estimate D2E/DX2 ! ! A28 A(5,6,17) 109.8416 estimate D2E/DX2 ! ! A29 A(5,6,26) 110.0313 estimate D2E/DX2 ! ! A30 A(17,6,26) 105.8705 estimate D2E/DX2 ! ! A31 A(1,7,8) 121.6535 estimate D2E/DX2 ! ! A32 A(1,7,12) 115.1211 estimate D2E/DX2 ! ! A33 A(8,7,12) 123.2135 estimate D2E/DX2 ! ! A34 A(7,8,9) 123.3867 estimate D2E/DX2 ! ! A35 A(7,8,18) 121.4774 estimate D2E/DX2 ! ! A36 A(9,8,18) 115.1266 estimate D2E/DX2 ! ! A37 A(8,9,10) 112.6454 estimate D2E/DX2 ! ! A38 A(8,9,19) 109.9516 estimate D2E/DX2 ! ! A39 A(8,9,30) 108.5945 estimate D2E/DX2 ! ! A40 A(10,9,19) 109.7014 estimate D2E/DX2 ! ! A41 A(10,9,30) 109.8104 estimate D2E/DX2 ! ! A42 A(19,9,30) 105.91 estimate D2E/DX2 ! ! A43 A(9,10,11) 110.755 estimate D2E/DX2 ! ! A44 A(9,10,20) 109.5943 estimate D2E/DX2 ! ! A45 A(9,10,29) 110.116 estimate D2E/DX2 ! ! A46 A(11,10,20) 109.6553 estimate D2E/DX2 ! ! A47 A(11,10,29) 110.2978 estimate D2E/DX2 ! ! A48 A(20,10,29) 106.3222 estimate D2E/DX2 ! ! A49 A(10,11,12) 110.9133 estimate D2E/DX2 ! ! A50 A(10,11,21) 110.2974 estimate D2E/DX2 ! ! A51 A(10,11,28) 109.6177 estimate D2E/DX2 ! ! A52 A(12,11,21) 110.0072 estimate D2E/DX2 ! ! A53 A(12,11,28) 109.5883 estimate D2E/DX2 ! ! A54 A(21,11,28) 106.3085 estimate D2E/DX2 ! ! A55 A(7,12,11) 112.346 estimate D2E/DX2 ! ! A56 A(7,12,22) 109.9702 estimate D2E/DX2 ! ! A57 A(7,12,27) 108.5694 estimate D2E/DX2 ! ! A58 A(11,12,22) 109.8415 estimate D2E/DX2 ! ! A59 A(11,12,27) 110.0312 estimate D2E/DX2 ! ! A60 A(22,12,27) 105.8705 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.5531 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.6121 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.7669 estimate D2E/DX2 ! ! D4 D(7,1,2,13) 0.932 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 16.272 estimate D2E/DX2 ! ! D6 D(2,1,6,17) 138.9442 estimate D2E/DX2 ! ! D7 D(2,1,6,26) -105.6508 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -164.9689 estimate D2E/DX2 ! ! D9 D(7,1,6,17) -42.2968 estimate D2E/DX2 ! ! D10 D(7,1,6,26) 73.1082 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -90.7697 estimate D2E/DX2 ! ! D12 D(2,1,7,12) 90.4501 estimate D2E/DX2 ! ! D13 D(6,1,7,8) 90.45 estimate D2E/DX2 ! ! D14 D(6,1,7,12) -88.3303 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 15.8579 estimate D2E/DX2 ! ! D16 D(1,2,3,14) -105.9989 estimate D2E/DX2 ! ! D17 D(1,2,3,23) 138.5449 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -165.2396 estimate D2E/DX2 ! ! D19 D(13,2,3,14) 72.9036 estimate D2E/DX2 ! ! D20 D(13,2,3,23) -42.5526 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -44.2506 estimate D2E/DX2 ! ! D22 D(2,3,4,15) 76.8616 estimate D2E/DX2 ! ! D23 D(2,3,4,24) -166.5183 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 76.9155 estimate D2E/DX2 ! ! D25 D(14,3,4,15) -161.9723 estimate D2E/DX2 ! ! D26 D(14,3,4,24) -45.3521 estimate D2E/DX2 ! ! D27 D(23,3,4,5) -167.0779 estimate D2E/DX2 ! ! D28 D(23,3,4,15) -45.9657 estimate D2E/DX2 ! ! D29 D(23,3,4,24) 70.6545 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 59.6992 estimate D2E/DX2 ! ! D31 D(3,4,5,16) -178.1702 estimate D2E/DX2 ! ! D32 D(3,4,5,25) -61.447 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -61.3769 estimate D2E/DX2 ! ! D34 D(15,4,5,16) 60.7537 estimate D2E/DX2 ! ! D35 D(15,4,5,25) 177.4769 estimate D2E/DX2 ! ! D36 D(24,4,5,6) -178.1393 estimate D2E/DX2 ! ! D37 D(24,4,5,16) -56.0087 estimate D2E/DX2 ! ! D38 D(24,4,5,25) 60.7144 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -44.7264 estimate D2E/DX2 ! ! D40 D(4,5,6,17) -167.471 estimate D2E/DX2 ! ! D41 D(4,5,6,26) 76.3611 estimate D2E/DX2 ! ! D42 D(16,5,6,1) -167.0261 estimate D2E/DX2 ! ! D43 D(16,5,6,17) 70.2293 estimate D2E/DX2 ! ! D44 D(16,5,6,26) -45.9385 estimate D2E/DX2 ! ! D45 D(25,5,6,1) 76.4372 estimate D2E/DX2 ! ! D46 D(25,5,6,17) -46.3074 estimate D2E/DX2 ! ! D47 D(25,5,6,26) -162.4753 estimate D2E/DX2 ! ! D48 D(1,7,8,9) 179.7669 estimate D2E/DX2 ! ! D49 D(1,7,8,18) 0.9321 estimate D2E/DX2 ! ! D50 D(12,7,8,9) -1.5532 estimate D2E/DX2 ! ! D51 D(12,7,8,18) 179.6121 estimate D2E/DX2 ! ! D52 D(1,7,12,11) -164.9692 estimate D2E/DX2 ! ! D53 D(1,7,12,22) -42.2971 estimate D2E/DX2 ! ! D54 D(1,7,12,27) 73.108 estimate D2E/DX2 ! ! D55 D(8,7,12,11) 16.2719 estimate D2E/DX2 ! ! D56 D(8,7,12,22) 138.944 estimate D2E/DX2 ! ! D57 D(8,7,12,27) -105.651 estimate D2E/DX2 ! ! D58 D(7,8,9,10) 15.8582 estimate D2E/DX2 ! ! D59 D(7,8,9,19) 138.5452 estimate D2E/DX2 ! ! D60 D(7,8,9,30) -105.9986 estimate D2E/DX2 ! ! D61 D(18,8,9,10) -165.2394 estimate D2E/DX2 ! ! D62 D(18,8,9,19) -42.5524 estimate D2E/DX2 ! ! D63 D(18,8,9,30) 72.9038 estimate D2E/DX2 ! ! D64 D(8,9,10,11) -44.2509 estimate D2E/DX2 ! ! D65 D(8,9,10,20) 76.8613 estimate D2E/DX2 ! ! D66 D(8,9,10,29) -166.5186 estimate D2E/DX2 ! ! D67 D(19,9,10,11) -167.078 estimate D2E/DX2 ! ! D68 D(19,9,10,20) -45.9658 estimate D2E/DX2 ! ! D69 D(19,9,10,29) 70.6543 estimate D2E/DX2 ! ! D70 D(30,9,10,11) 76.9152 estimate D2E/DX2 ! ! D71 D(30,9,10,20) -161.9726 estimate D2E/DX2 ! ! D72 D(30,9,10,29) -45.3525 estimate D2E/DX2 ! ! D73 D(9,10,11,12) 59.6992 estimate D2E/DX2 ! ! D74 D(9,10,11,21) -178.1702 estimate D2E/DX2 ! ! D75 D(9,10,11,28) -61.447 estimate D2E/DX2 ! ! D76 D(20,10,11,12) -61.377 estimate D2E/DX2 ! ! D77 D(20,10,11,21) 60.7537 estimate D2E/DX2 ! ! D78 D(20,10,11,28) 177.4769 estimate D2E/DX2 ! ! D79 D(29,10,11,12) -178.1393 estimate D2E/DX2 ! ! D80 D(29,10,11,21) -56.0087 estimate D2E/DX2 ! ! D81 D(29,10,11,28) 60.7145 estimate D2E/DX2 ! ! D82 D(10,11,12,7) -44.7261 estimate D2E/DX2 ! ! D83 D(10,11,12,22) -167.4708 estimate D2E/DX2 ! ! D84 D(10,11,12,27) 76.3615 estimate D2E/DX2 ! ! D85 D(21,11,12,7) -167.0258 estimate D2E/DX2 ! ! D86 D(21,11,12,22) 70.2295 estimate D2E/DX2 ! ! D87 D(21,11,12,27) -45.9382 estimate D2E/DX2 ! ! D88 D(28,11,12,7) 76.4373 estimate D2E/DX2 ! ! D89 D(28,11,12,22) -46.3073 estimate D2E/DX2 ! ! D90 D(28,11,12,27) -162.4751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742304 0.014895 0.090186 2 6 0 1.429253 0.841013 0.891521 3 6 0 2.927183 0.899786 0.927004 4 6 0 3.574972 0.222653 -0.291143 5 6 0 2.894887 -1.119148 -0.592900 6 6 0 1.400687 -0.922265 -0.888097 7 6 0 -0.742304 -0.014894 0.090187 8 6 0 -1.429252 -0.841013 0.891520 9 6 0 -2.927183 -0.899785 0.927005 10 6 0 -3.574971 -0.222655 -0.291143 11 6 0 -2.894889 1.119147 -0.592901 12 6 0 -1.400687 0.922267 -0.888094 13 1 0 0.923849 1.511547 1.584193 14 1 0 3.278765 0.411254 1.860432 15 1 0 3.493833 0.887708 -1.172347 16 1 0 3.387308 -1.614452 -1.449055 17 1 0 0.883222 -1.902585 -0.880163 18 1 0 -0.923848 -1.511548 1.584191 19 1 0 -3.262826 -1.953913 0.990850 20 1 0 -3.493829 -0.887711 -1.172347 21 1 0 -3.387309 1.614448 -1.449057 22 1 0 -0.883225 1.902589 -0.880156 23 1 0 3.262826 1.953913 0.990846 24 1 0 4.654947 0.073432 -0.113209 25 1 0 3.015876 -1.800043 0.271874 26 1 0 1.265792 -0.516185 -1.912005 27 1 0 -1.265789 0.516191 -1.912003 28 1 0 -3.015881 1.800042 0.271873 29 1 0 -4.654946 -0.073437 -0.113212 30 1 0 -3.278764 -0.411250 1.860432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340339 0.000000 3 C 2.501398 1.499502 0.000000 4 C 2.865760 2.526890 1.536887 0.000000 5 C 2.527108 2.862485 2.527300 1.534276 0.000000 6 C 1.506245 2.505395 2.990761 2.528776 1.535753 7 C 1.484907 2.467868 3.873246 4.340589 3.862013 8 C 2.467868 3.316664 4.691499 5.250937 4.580288 9 C 3.873247 4.691500 6.124709 6.709826 6.021190 10 C 4.340588 5.250937 6.709826 7.163797 6.538640 11 C 3.862014 4.580292 6.021192 6.538644 6.207372 12 C 2.524434 3.343978 4.693138 5.059940 4.765131 13 H 2.122494 1.088505 2.195335 3.493792 3.942750 14 H 3.118414 2.131707 1.110658 2.180042 2.916904 15 H 3.150667 2.919627 2.174514 1.106979 2.173009 16 H 3.466999 3.916833 3.489809 2.179663 1.104901 17 H 2.153640 3.311245 3.911127 3.479813 2.177864 18 H 2.708900 3.398738 4.590955 5.173366 4.413212 19 H 4.552853 5.462333 6.816442 7.289474 6.412685 20 H 4.511486 5.611129 6.987976 7.209534 6.419113 21 H 4.688448 5.410709 6.784484 7.193832 6.904458 22 H 2.673443 3.100538 4.334818 4.800483 4.846395 23 H 3.305149 2.147185 1.108114 2.176739 3.476684 24 H 3.918363 3.464645 2.179466 1.104660 2.179487 25 H 2.914814 3.142692 2.779593 2.172758 1.107290 26 H 2.136552 3.119049 3.581224 2.916400 2.181182 27 H 2.879669 3.902372 5.078200 5.113347 4.661072 28 H 4.164579 4.589435 6.046459 6.800330 6.648810 29 H 5.401803 6.234034 7.714784 8.237165 7.636988 30 H 4.414109 4.967129 6.411231 7.211436 6.680863 6 7 8 9 10 6 C 0.000000 7 C 2.524435 0.000000 8 C 3.343979 1.340338 0.000000 9 C 4.693140 2.501398 1.499503 0.000000 10 C 5.059939 2.865760 2.526889 1.536886 0.000000 11 C 4.765131 2.527109 2.862486 2.527300 1.534276 12 C 3.354101 1.506245 2.505394 2.990760 2.528776 13 H 3.501861 2.708900 3.398738 4.590955 5.173367 14 H 3.586065 4.414110 4.967131 6.411232 7.211436 15 H 2.781737 4.511490 5.611131 6.987979 7.209536 16 H 2.177260 4.688448 5.410707 6.784483 7.193830 17 H 1.108540 2.673442 3.100537 4.334818 4.800479 18 H 3.444260 2.122494 1.088505 2.195336 3.493791 19 H 5.132552 3.305150 2.147186 1.108115 2.176739 20 H 4.902885 3.150665 2.919624 2.174514 1.106980 21 H 5.447430 3.466999 3.916832 3.489807 2.179663 22 H 3.632646 2.153640 3.311243 3.911125 3.479812 23 H 3.907734 4.552851 5.462332 6.816442 7.289473 24 H 3.490283 5.401804 6.234033 7.714784 8.237164 25 H 2.173675 4.164575 4.589429 6.046454 6.800324 26 H 1.109723 2.879673 3.902375 5.078205 5.113349 27 H 3.198067 2.136552 3.119049 3.581227 2.916402 28 H 5.316254 2.914816 3.142694 2.779592 2.172757 29 H 6.163736 3.918363 3.464644 2.179465 1.104659 30 H 5.450946 3.118412 2.131709 1.110658 2.180042 11 12 13 14 15 11 C 0.000000 12 C 1.535754 0.000000 13 H 4.413216 3.444259 0.000000 14 H 6.680865 5.450945 2.613921 0.000000 15 H 6.419119 4.902889 3.820014 3.077501 0.000000 16 H 6.904460 5.447432 5.004108 3.881748 2.519667 17 H 4.846391 3.632643 4.210819 4.313159 3.832283 18 H 3.942751 3.501860 3.543034 4.629842 5.733309 19 H 3.476686 3.907736 5.467149 7.010178 7.642426 20 H 2.173008 2.781738 5.733309 7.533465 7.209683 21 H 1.104900 2.177260 5.272312 7.539028 6.924943 22 H 2.177863 1.108540 3.080819 5.201640 4.502665 23 H 6.412686 5.132549 2.453276 1.770941 2.422718 24 H 7.636992 6.163738 4.344012 2.429662 1.770029 25 H 6.648808 5.316251 4.131027 2.735409 3.088401 26 H 4.661074 3.198069 4.056109 4.375327 2.735357 27 H 2.181182 1.109723 4.243658 5.907220 4.831058 28 H 1.107290 2.173675 4.162558 6.638887 6.730119 29 H 2.179486 3.490282 6.042873 8.189870 8.273341 30 H 2.916902 3.586061 4.629839 6.608911 7.533466 16 17 18 19 20 16 H 0.000000 17 H 2.584010 0.000000 18 H 5.272308 3.080820 0.000000 19 H 7.091731 4.548960 2.453275 0.000000 20 H 6.924938 4.502657 3.820010 2.422720 0.000000 21 H 7.504747 5.561528 5.004107 4.324563 2.519666 22 H 5.561535 4.195198 4.210818 4.902629 3.832284 23 H 4.324563 4.902629 5.467149 7.606263 7.642422 24 H 2.498068 4.326520 6.042870 8.247436 8.273338 25 H 1.770311 2.426091 4.162551 6.321606 6.730110 26 H 2.433381 1.770074 4.243661 5.567945 4.831058 27 H 5.138606 3.396089 4.056109 4.303037 2.735360 28 H 7.457962 5.499058 4.131030 3.830155 3.088401 29 H 8.296810 5.882627 4.344011 2.587111 1.770029 30 H 7.539026 5.201641 2.613923 1.770942 3.077502 21 22 23 24 25 21 H 0.000000 22 H 2.584010 0.000000 23 H 7.091732 4.548958 0.000000 24 H 8.296813 5.882633 2.587112 0.000000 25 H 7.457958 5.499059 3.830155 2.518879 0.000000 26 H 5.138606 3.396094 4.303031 3.881969 3.079028 27 H 2.433379 1.770074 5.567938 6.203774 5.335439 28 H 1.770312 2.426089 6.321611 7.872171 7.024436 29 H 2.498067 4.326518 8.247436 9.311051 7.872164 30 H 3.881746 4.313152 7.010177 8.189868 6.638882 26 27 28 29 30 26 H 0.000000 27 H 2.733990 0.000000 28 H 5.335443 3.079027 0.000000 29 H 6.203775 3.881971 2.518878 0.000000 30 H 5.907223 4.375326 2.735405 2.429664 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742304 0.014895 0.090186 2 6 0 1.429253 0.841013 0.891521 3 6 0 2.927183 0.899786 0.927004 4 6 0 3.574972 0.222653 -0.291143 5 6 0 2.894887 -1.119148 -0.592900 6 6 0 1.400687 -0.922265 -0.888097 7 6 0 -0.742304 -0.014894 0.090187 8 6 0 -1.429252 -0.841013 0.891520 9 6 0 -2.927183 -0.899785 0.927005 10 6 0 -3.574971 -0.222655 -0.291143 11 6 0 -2.894889 1.119147 -0.592901 12 6 0 -1.400687 0.922267 -0.888094 13 1 0 0.923849 1.511547 1.584193 14 1 0 3.278765 0.411254 1.860432 15 1 0 3.493833 0.887708 -1.172347 16 1 0 3.387308 -1.614452 -1.449055 17 1 0 0.883222 -1.902585 -0.880163 18 1 0 -0.923848 -1.511548 1.584191 19 1 0 -3.262826 -1.953913 0.990850 20 1 0 -3.493829 -0.887711 -1.172347 21 1 0 -3.387309 1.614448 -1.449057 22 1 0 -0.883225 1.902589 -0.880156 23 1 0 3.262826 1.953913 0.990846 24 1 0 4.654947 0.073432 -0.113209 25 1 0 3.015876 -1.800043 0.271874 26 1 0 1.265792 -0.516185 -1.912005 27 1 0 -1.265789 0.516191 -1.912003 28 1 0 -3.015881 1.800042 0.271873 29 1 0 -4.654946 -0.073437 -0.113212 30 1 0 -3.278764 -0.411250 1.860432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2833527 0.4672377 0.4577035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.402751246950 0.028147314777 0.170426694042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.700896757587 1.589284060470 1.684730384738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 5.531574226195 1.700348873959 1.751783537111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.755718000733 0.420752922247 -0.550180682485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.470543549438 -2.114883465108 -1.120418771167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.646914769635 -1.742828454518 -1.678260256416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.402751288944 -0.028145677014 0.170428583768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.700894909855 -1.589284312434 1.684728495012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 -5.531574268189 -1.700347236196 1.751785426837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 -6.755716153001 -0.420756953663 -0.550180682485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 -5.470547370884 2.114881323418 -1.120420660893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 -2.646914811629 1.742831982007 -1.678254587238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 1.745821638213 2.856409703678 2.993690764656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 6.195967899709 0.777157172603 3.515706821878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 6.602387538907 1.677524738832 -2.215414909689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 6.401084361508 -3.050872397525 -2.738317248467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.669047596674 -3.595364756202 -1.663267169278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -1.745819790481 -2.856411845367 2.993686985204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -6.165847659198 -3.692360451642 1.872434991791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -6.602380021996 -1.677530659974 -2.215414909689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.401086293229 3.050864586657 -2.738321027920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.669053307846 3.595372063143 -1.663253941195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 6.165847617204 3.692360199678 1.872427432887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 8.796574975067 0.138766055339 -0.213934152757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 5.699179597020 -3.401588545247 0.513767255673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 2.392000179346 -0.975448461026 -3.613165961687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -2.391994552161 0.975459547419 -3.613162182234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -5.699189087645 3.401586403558 0.513765365947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -8.796573127335 -0.138775755933 -0.213939821935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.195966051977 -0.777149865662 3.515706821878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.7124588514 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153913698499E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08349 -1.06752 -0.98417 -0.94847 -0.94743 Alpha occ. eigenvalues -- -0.90061 -0.79721 -0.78658 -0.77876 -0.73859 Alpha occ. eigenvalues -- -0.65068 -0.63377 -0.61567 -0.56728 -0.55275 Alpha occ. eigenvalues -- -0.53356 -0.53230 -0.52595 -0.50948 -0.50345 Alpha occ. eigenvalues -- -0.48464 -0.47874 -0.47232 -0.47008 -0.46712 Alpha occ. eigenvalues -- -0.42445 -0.41874 -0.41586 -0.41119 -0.41036 Alpha occ. eigenvalues -- -0.38908 -0.33912 -0.33559 Alpha virt. eigenvalues -- 0.05499 0.05565 0.13974 0.15400 0.15410 Alpha virt. eigenvalues -- 0.15659 0.16705 0.17081 0.17175 0.17686 Alpha virt. eigenvalues -- 0.17734 0.18564 0.19954 0.20976 0.21012 Alpha virt. eigenvalues -- 0.21388 0.21498 0.22259 0.22382 0.22458 Alpha virt. eigenvalues -- 0.22496 0.22685 0.23187 0.23808 0.23832 Alpha virt. eigenvalues -- 0.24033 0.24037 0.24229 0.24288 0.24444 Alpha virt. eigenvalues -- 0.24453 0.24884 0.24889 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08349 -1.06752 -0.98417 -0.94847 -0.94743 1 1 C 1S 0.34045 0.16781 0.36836 0.01585 0.07095 2 1PX 0.00519 0.12743 -0.11843 0.01270 0.00067 3 1PY 0.00390 0.00246 0.00558 0.13957 0.09763 4 1PZ 0.00016 0.00119 0.00647 0.09315 0.13890 5 2 C 1S 0.25332 0.21854 0.10792 0.27002 0.29586 6 1PX -0.00408 0.06115 -0.16139 0.05493 0.03813 7 1PY -0.06287 -0.04360 -0.06097 0.03055 0.00744 8 1PZ -0.06369 -0.04447 -0.05500 0.01514 0.02018 9 3 C 1S 0.20964 0.26892 -0.22828 0.29670 0.28016 10 1PX -0.03415 -0.02394 -0.06650 -0.04893 -0.06051 11 1PY -0.03690 -0.04294 0.02362 0.02635 0.02584 12 1PZ -0.04429 -0.05364 0.04303 0.01849 0.02589 13 4 C 1S 0.22088 0.29040 -0.30947 0.02882 -0.00546 14 1PX -0.05714 -0.06267 0.00698 0.00204 0.00026 15 1PY -0.02104 -0.02397 0.00706 0.10283 0.10210 16 1PZ 0.01953 0.02709 -0.02915 0.08455 0.08431 17 5 C 1S 0.23375 0.28184 -0.17756 -0.26253 -0.27435 18 1PX -0.03880 -0.02477 -0.07508 0.06413 0.05118 19 1PY 0.05288 0.06480 -0.05267 0.03250 0.02469 20 1PZ 0.01304 0.01685 -0.01824 0.04036 0.04197 21 6 C 1S 0.26881 0.22922 0.11951 -0.29603 -0.27519 22 1PX 0.01099 0.06362 -0.12098 -0.04475 -0.05748 23 1PY 0.04535 0.02861 0.04316 0.04437 0.03727 24 1PZ 0.05283 0.03933 0.03792 0.01140 0.03184 25 7 C 1S 0.34045 -0.16780 0.36836 -0.01584 0.07095 26 1PX -0.00519 0.12743 0.11843 0.01270 -0.00067 27 1PY -0.00390 0.00246 -0.00558 0.13955 -0.09766 28 1PZ 0.00016 -0.00119 0.00647 -0.09313 0.13892 29 8 C 1S 0.25332 -0.21853 0.10793 -0.26997 0.29591 30 1PX 0.00408 0.06115 0.16139 0.05492 -0.03814 31 1PY 0.06287 -0.04360 0.06097 0.03055 -0.00744 32 1PZ -0.06369 0.04447 -0.05500 -0.01514 0.02018 33 9 C 1S 0.20964 -0.26892 -0.22828 -0.29666 0.28020 34 1PX 0.03415 -0.02394 0.06650 -0.04892 0.06052 35 1PY 0.03690 -0.04294 -0.02362 0.02634 -0.02585 36 1PZ -0.04430 0.05364 0.04303 -0.01848 0.02589 37 10 C 1S 0.22088 -0.29040 -0.30947 -0.02882 -0.00546 38 1PX 0.05714 -0.06267 -0.00698 0.00204 -0.00026 39 1PY 0.02104 -0.02397 -0.00706 0.10281 -0.10212 40 1PZ 0.01953 -0.02709 -0.02915 -0.08454 0.08432 41 11 C 1S 0.23375 -0.28184 -0.17756 0.26248 -0.27439 42 1PX 0.03880 -0.02477 0.07508 0.06412 -0.05119 43 1PY -0.05288 0.06480 0.05267 0.03250 -0.02470 44 1PZ 0.01304 -0.01685 -0.01824 -0.04035 0.04198 45 12 C 1S 0.26882 -0.22921 0.11951 0.29598 -0.27524 46 1PX -0.01099 0.06362 0.12098 -0.04474 0.05749 47 1PY -0.04535 0.02861 -0.04316 0.04436 -0.03728 48 1PZ 0.05283 -0.03933 0.03792 -0.01139 0.03185 49 13 H 1S 0.08568 0.06217 0.05190 0.12628 0.13632 50 14 H 1S 0.08216 0.10708 -0.10048 0.12702 0.12110 51 15 H 1S 0.09209 0.11949 -0.12590 0.00937 -0.00643 52 16 H 1S 0.08494 0.10512 -0.07874 -0.12874 -0.13595 53 17 H 1S 0.10514 0.07705 0.06558 -0.14465 -0.12500 54 18 H 1S 0.08568 -0.06217 0.05190 -0.12626 0.13635 55 19 H 1S 0.07475 -0.09904 -0.10053 -0.14041 0.13127 56 20 H 1S 0.09209 -0.11949 -0.12590 -0.00938 -0.00643 57 21 H 1S 0.08494 -0.10512 -0.07874 0.12872 -0.13598 58 22 H 1S 0.10515 -0.07705 0.06558 0.14463 -0.12502 59 23 H 1S 0.07475 0.09904 -0.10054 0.14043 0.13124 60 24 H 1S 0.07936 0.10905 -0.14115 0.01414 -0.00233 61 25 H 1S 0.09672 0.11641 -0.07556 -0.10779 -0.11030 62 26 H 1S 0.11008 0.08783 0.05234 -0.12548 -0.13065 63 27 H 1S 0.11008 -0.08782 0.05234 0.12545 -0.13067 64 28 H 1S 0.09672 -0.11641 -0.07556 0.10777 -0.11032 65 29 H 1S 0.07936 -0.10905 -0.14115 -0.01414 -0.00233 66 30 H 1S 0.08216 -0.10708 -0.10048 -0.12700 0.12112 6 7 8 9 10 O O O O O Eigenvalues -- -0.90061 -0.79721 -0.78658 -0.77876 -0.73859 1 1 C 1S -0.26830 -0.15907 0.07923 -0.12708 -0.19049 2 1PX -0.16149 0.10438 0.04147 0.12733 -0.09924 3 1PY -0.03397 -0.08077 0.20241 0.07929 0.01893 4 1PZ -0.02279 -0.14161 0.12462 0.16321 0.03850 5 2 C 1S -0.28060 -0.02976 0.19141 0.24290 0.05180 6 1PX 0.06987 0.19085 -0.17136 0.00251 0.09686 7 1PY 0.06140 0.07172 -0.02731 0.02816 0.10875 8 1PZ 0.05547 0.05276 -0.05124 0.07495 0.13576 9 3 C 1S 0.08221 0.24593 -0.25851 -0.04367 0.14435 10 1PX 0.14842 -0.02942 -0.08684 -0.17189 -0.07071 11 1PY -0.02169 0.06751 -0.05053 0.00607 0.05426 12 1PZ -0.05364 0.09560 -0.05462 0.08908 0.16115 13 4 C 1S 0.32058 -0.22299 0.06633 -0.22789 -0.24896 14 1PX 0.05179 -0.06798 0.01205 -0.07771 -0.06672 15 1PY -0.00733 0.08194 -0.13149 -0.13712 -0.10523 16 1PZ 0.00300 0.09403 -0.10749 -0.02050 0.05988 17 5 C 1S 0.10359 -0.09789 0.19365 0.26994 0.25064 18 1PX 0.13723 -0.16950 0.12914 -0.00927 0.00314 19 1PY 0.05016 -0.05464 0.00312 -0.12375 -0.17842 20 1PZ 0.01786 -0.03031 0.00828 -0.00856 -0.00848 21 6 C 1S -0.21879 0.27207 -0.24077 -0.07281 -0.06486 22 1PX 0.05128 -0.02939 0.11345 0.17894 0.12694 23 1PY -0.04078 -0.04657 0.04329 -0.08562 -0.12772 24 1PZ -0.03927 -0.07370 0.03933 0.01407 -0.03302 25 7 C 1S 0.26830 -0.15907 -0.07923 -0.12708 0.19049 26 1PX -0.16149 -0.10438 0.04147 -0.12733 -0.09924 27 1PY -0.03397 0.08077 0.20241 -0.07929 0.01893 28 1PZ 0.02279 -0.14161 -0.12462 0.16321 -0.03850 29 8 C 1S 0.28060 -0.02976 -0.19142 0.24289 -0.05181 30 1PX 0.06987 -0.19085 -0.17136 -0.00251 0.09686 31 1PY 0.06140 -0.07172 -0.02731 -0.02816 0.10875 32 1PZ -0.05547 0.05276 0.05124 0.07495 -0.13576 33 9 C 1S -0.08221 0.24593 0.25851 -0.04366 -0.14435 34 1PX 0.14842 0.02942 -0.08685 0.17189 -0.07071 35 1PY -0.02168 -0.06751 -0.05053 -0.00607 0.05426 36 1PZ 0.05364 0.09560 0.05461 0.08908 -0.16115 37 10 C 1S -0.32058 -0.22299 -0.06633 -0.22789 0.24896 38 1PX 0.05179 0.06798 0.01204 0.07771 -0.06672 39 1PY -0.00733 -0.08194 -0.13149 0.13712 -0.10523 40 1PZ -0.00300 0.09403 0.10749 -0.02050 -0.05988 41 11 C 1S -0.10358 -0.09789 -0.19365 0.26993 -0.25064 42 1PX 0.13723 0.16950 0.12914 0.00927 0.00314 43 1PY 0.05016 0.05464 0.00312 0.12375 -0.17842 44 1PZ -0.01786 -0.03031 -0.00828 -0.00856 0.00848 45 12 C 1S 0.21879 0.27207 0.24077 -0.07280 0.06486 46 1PX 0.05128 0.02939 0.11345 -0.17894 0.12694 47 1PY -0.04078 0.04657 0.04329 0.08562 -0.12772 48 1PZ 0.03927 -0.07370 -0.03933 0.01407 0.03302 49 13 H 1S -0.10626 -0.01721 0.10392 0.14905 0.08766 50 14 H 1S 0.04433 0.13219 -0.14428 -0.00901 0.11957 51 15 H 1S 0.13774 -0.11029 0.03203 -0.13856 -0.17571 52 16 H 1S 0.06071 -0.06037 0.11658 0.15610 0.16757 53 17 H 1S -0.08855 0.15100 -0.16241 -0.03514 0.00357 54 18 H 1S 0.10626 -0.01721 -0.10392 0.14904 -0.08766 55 19 H 1S -0.04906 0.14448 0.16074 -0.04360 -0.08964 56 20 H 1S -0.13774 -0.11029 -0.03203 -0.13856 0.17571 57 21 H 1S -0.06071 -0.06037 -0.11659 0.15610 -0.16757 58 22 H 1S 0.08855 0.15100 0.16241 -0.03514 -0.00357 59 23 H 1S 0.04906 0.14448 -0.16074 -0.04360 0.08964 60 24 H 1S 0.17373 -0.13705 0.03716 -0.13891 -0.13831 61 25 H 1S 0.04613 -0.04781 0.09586 0.16094 0.17638 62 26 H 1S -0.08706 0.15497 -0.12367 -0.07280 -0.04670 63 27 H 1S 0.08706 0.15497 0.12367 -0.07280 0.04670 64 28 H 1S -0.04613 -0.04781 -0.09586 0.16094 -0.17638 65 29 H 1S -0.17372 -0.13705 -0.03716 -0.13891 0.13831 66 30 H 1S -0.04433 0.13219 0.14428 -0.00901 -0.11957 11 12 13 14 15 O O O O O Eigenvalues -- -0.65068 -0.63377 -0.61567 -0.56728 -0.55275 1 1 C 1S -0.16339 0.15573 0.03620 0.04390 -0.10564 2 1PX 0.22100 0.10226 0.26958 -0.01176 0.11293 3 1PY 0.07461 -0.09906 -0.01622 -0.05993 -0.03863 4 1PZ 0.02577 0.00024 -0.02946 0.05943 0.12631 5 2 C 1S 0.20075 -0.13519 -0.03563 0.07328 0.07095 6 1PX 0.00872 0.05918 0.14122 -0.15842 -0.07546 7 1PY 0.07628 -0.22100 -0.19780 0.01096 -0.04771 8 1PZ 0.01742 -0.13693 -0.19286 0.13531 0.10731 9 3 C 1S -0.14434 0.06438 0.00859 -0.06538 -0.07313 10 1PX -0.17363 0.06806 -0.08367 0.10210 0.03400 11 1PY 0.02887 -0.15091 -0.16126 -0.07354 -0.22800 12 1PZ -0.13580 0.01707 -0.11541 0.13771 0.02196 13 4 C 1S 0.11141 -0.06326 -0.01944 0.04956 0.08575 14 1PX -0.02122 -0.07341 -0.20186 0.31347 0.16330 15 1PY 0.08742 -0.09118 -0.02933 -0.07182 -0.04534 16 1PZ -0.18561 0.18237 0.07751 0.11128 0.16924 17 5 C 1S -0.11590 0.05107 -0.00138 -0.06588 -0.09514 18 1PX -0.07758 0.01173 -0.10684 0.09694 -0.08409 19 1PY 0.15734 -0.02692 0.12799 -0.14340 -0.01824 20 1PZ -0.12750 0.21006 0.13898 0.12829 0.22246 21 6 C 1S 0.10967 -0.10427 -0.01439 0.04269 0.09925 22 1PX 0.05182 -0.01450 0.09437 -0.20454 -0.06874 23 1PY 0.02745 0.07735 0.15070 -0.17455 -0.23270 24 1PZ -0.14215 0.25228 0.16838 0.05058 0.05888 25 7 C 1S -0.16339 -0.15573 0.03620 -0.04390 -0.10564 26 1PX -0.22100 0.10226 -0.26958 -0.01176 -0.11293 27 1PY -0.07461 -0.09906 0.01622 -0.05993 0.03863 28 1PZ 0.02577 -0.00024 -0.02946 -0.05943 0.12632 29 8 C 1S 0.20075 0.13519 -0.03562 -0.07328 0.07095 30 1PX -0.00872 0.05918 -0.14122 -0.15842 0.07546 31 1PY -0.07628 -0.22100 0.19780 0.01096 0.04770 32 1PZ 0.01742 0.13693 -0.19286 -0.13531 0.10731 33 9 C 1S -0.14434 -0.06438 0.00859 0.06538 -0.07313 34 1PX 0.17363 0.06806 0.08367 0.10210 -0.03400 35 1PY -0.02887 -0.15091 0.16126 -0.07354 0.22800 36 1PZ -0.13580 -0.01707 -0.11541 -0.13771 0.02196 37 10 C 1S 0.11141 0.06327 -0.01943 -0.04956 0.08575 38 1PX 0.02122 -0.07341 0.20186 0.31348 -0.16330 39 1PY -0.08742 -0.09118 0.02933 -0.07182 0.04534 40 1PZ -0.18561 -0.18237 0.07751 -0.11128 0.16924 41 11 C 1S -0.11590 -0.05107 -0.00138 0.06588 -0.09514 42 1PX 0.07759 0.01173 0.10684 0.09694 0.08410 43 1PY -0.15734 -0.02692 -0.12799 -0.14340 0.01824 44 1PZ -0.12750 -0.21006 0.13898 -0.12829 0.22247 45 12 C 1S 0.10967 0.10427 -0.01439 -0.04269 0.09925 46 1PX -0.05182 -0.01450 -0.09437 -0.20454 0.06873 47 1PY -0.02745 0.07735 -0.15070 -0.17455 0.23271 48 1PZ -0.14215 -0.25228 0.16837 -0.05058 0.05888 49 13 H 1S 0.13232 -0.22661 -0.21752 0.14829 0.09160 50 14 H 1S -0.18459 0.09568 -0.03298 0.09466 0.05538 51 15 H 1S 0.18082 -0.15765 -0.05361 -0.08255 -0.08082 52 16 H 1S -0.05895 -0.07115 -0.14235 -0.02645 -0.19011 53 17 H 1S 0.02217 -0.08574 -0.12483 0.19211 0.21373 54 18 H 1S 0.13232 0.22661 -0.21752 -0.14829 0.09160 55 19 H 1S -0.08878 0.05018 -0.12038 0.05237 -0.18011 56 20 H 1S 0.18082 0.15765 -0.05361 0.08255 -0.08082 57 21 H 1S -0.05895 0.07115 -0.14235 0.02645 -0.19011 58 22 H 1S 0.02217 0.08574 -0.12483 -0.19211 0.21373 59 23 H 1S -0.08878 -0.05018 -0.12038 -0.05237 -0.18012 60 24 H 1S 0.01220 -0.05021 -0.12996 0.25740 0.17923 61 25 H 1S -0.18572 0.14126 0.00935 0.10653 0.07777 62 26 H 1S 0.14006 -0.17952 -0.08414 -0.03777 -0.04320 63 27 H 1S 0.14005 0.17952 -0.08414 0.03778 -0.04320 64 28 H 1S -0.18572 -0.14126 0.00935 -0.10653 0.07777 65 29 H 1S 0.01220 0.05021 -0.12996 -0.25740 0.17923 66 30 H 1S -0.18459 -0.09568 -0.03298 -0.09466 0.05538 16 17 18 19 20 O O O O O Eigenvalues -- -0.53356 -0.53230 -0.52595 -0.50948 -0.50345 1 1 C 1S 0.14133 -0.00855 0.01017 0.00706 0.11112 2 1PX 0.05413 -0.01150 0.00687 0.07012 0.06212 3 1PY 0.18154 -0.01507 -0.05468 0.12432 -0.24958 4 1PZ 0.02109 -0.13027 0.03070 0.26486 -0.10695 5 2 C 1S -0.08811 0.03193 0.01497 -0.03538 -0.00580 6 1PX -0.19652 0.07168 0.00805 -0.15667 0.15260 7 1PY -0.09201 0.03246 0.04664 -0.24850 -0.00301 8 1PZ -0.20880 0.09191 -0.03705 -0.09675 0.07321 9 3 C 1S 0.04765 -0.01087 -0.01316 0.03559 -0.00877 10 1PX 0.26366 -0.08898 -0.02324 0.20041 -0.15367 11 1PY 0.19065 -0.20804 0.23864 -0.12943 0.17641 12 1PZ 0.05014 0.21431 -0.22550 0.09966 0.18235 13 4 C 1S -0.08653 0.00433 0.00633 -0.02931 -0.04129 14 1PX 0.14425 0.04190 -0.01983 0.04006 0.10515 15 1PY 0.10657 -0.28052 0.23115 0.07200 -0.08725 16 1PZ 0.03718 0.02523 -0.06061 0.06099 -0.25476 17 5 C 1S 0.02060 -0.00801 0.01241 -0.02066 0.01118 18 1PX 0.03848 0.18936 -0.10021 -0.09721 0.21564 19 1PY -0.19343 0.16762 -0.18320 -0.00734 0.00060 20 1PZ -0.17703 -0.02596 0.10962 -0.25100 -0.12629 21 6 C 1S -0.02159 -0.00447 -0.02394 0.01249 -0.03819 22 1PX 0.03148 -0.09633 -0.01170 0.18038 -0.17953 23 1PY 0.07024 0.24219 -0.21043 -0.04473 0.16551 24 1PZ -0.09248 -0.16432 0.23402 -0.18723 0.17800 25 7 C 1S -0.14133 -0.00857 -0.01017 0.00706 -0.11112 26 1PX 0.05413 0.01151 0.00687 -0.07012 0.06212 27 1PY 0.18154 0.01509 -0.05468 -0.12432 -0.24959 28 1PZ -0.02107 -0.13027 -0.03070 0.26486 0.10695 29 8 C 1S 0.08811 0.03194 -0.01497 -0.03538 0.00580 30 1PX -0.19651 -0.07171 0.00805 0.15666 0.15260 31 1PY -0.09200 -0.03248 0.04664 0.24850 -0.00301 32 1PZ 0.20878 0.09194 0.03706 -0.09674 -0.07321 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0.05361 0.00044 0.04743 19 1PY 0.05378 0.10596 -0.10452 0.03739 -0.01810 20 1PZ -0.03638 0.22562 -0.18117 -0.10282 -0.21075 21 6 C 1S -0.02101 -0.04301 0.00645 0.02233 0.03638 22 1PX -0.05553 -0.08948 0.07020 0.02246 0.06940 23 1PY 0.07027 -0.21979 0.11328 0.19702 0.26981 24 1PZ -0.08824 0.11588 -0.01876 -0.15159 -0.13022 25 7 C 1S 0.27827 -0.06294 -0.13586 -0.01364 0.02763 26 1PX 0.33755 0.03729 0.01277 0.00762 -0.04806 27 1PY -0.05761 0.06328 0.08527 0.03834 -0.02690 28 1PZ 0.05829 -0.07752 -0.11914 0.04023 -0.06185 29 8 C 1S 0.10319 0.02419 0.04076 -0.03088 -0.02863 30 1PX -0.23949 0.06591 0.08414 0.02682 -0.02722 31 1PY -0.08959 0.07073 0.12171 -0.02993 0.04253 32 1PZ 0.07664 -0.09204 -0.14893 -0.05380 0.03333 33 9 C 1S -0.00491 0.01203 -0.01616 0.01978 -0.00290 34 1PX -0.22931 0.04083 0.05759 0.04116 -0.01243 35 1PY -0.00098 0.18110 0.25941 0.28129 -0.18344 36 1PZ 0.08335 0.02108 0.07743 0.14117 -0.12882 37 10 C 1S 0.04362 -0.08388 -0.08577 -0.02929 -0.01554 38 1PX -0.11836 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0.17307 58 22 H 1S -0.06550 -0.21808 -0.12934 0.17876 -0.24780 59 23 H 1S 0.06893 0.17563 -0.27627 0.25952 0.17274 60 24 H 1S 0.19301 -0.12504 0.12470 -0.13540 -0.09169 61 25 H 1S 0.08405 -0.18330 0.12980 0.10876 0.17963 62 26 H 1S -0.11112 0.21563 -0.06241 -0.22790 -0.25316 63 27 H 1S 0.11112 0.21562 0.06242 -0.22791 0.25315 64 28 H 1S -0.08405 -0.18329 -0.12981 0.10876 -0.17962 65 29 H 1S -0.19301 -0.12504 -0.12471 -0.13540 0.09169 66 30 H 1S -0.14610 -0.10229 -0.16465 -0.25581 0.19327 51 52 53 54 55 V V V V V Eigenvalues -- 0.22259 0.22382 0.22458 0.22496 0.22685 1 1 C 1S 0.05106 -0.21218 0.01900 0.07934 0.06251 2 1PX 0.02231 -0.10258 0.01949 0.01016 0.29722 3 1PY 0.00030 -0.06947 -0.02773 0.05283 0.10396 4 1PZ 0.02553 -0.13189 -0.00050 0.05344 0.10846 5 2 C 1S -0.09700 0.22379 -0.02258 -0.06832 -0.21114 6 1PX 0.11872 -0.07908 -0.03031 0.07570 -0.08088 7 1PY -0.02107 -0.14133 -0.01310 0.06533 0.15666 8 1PZ -0.04660 -0.10210 0.01828 0.01910 0.15371 9 3 C 1S -0.06197 -0.07581 0.03331 0.00058 0.14849 10 1PX 0.03698 0.01566 -0.03305 0.03763 -0.12407 11 1PY -0.10552 0.09111 0.19173 -0.22799 -0.01642 12 1PZ 0.01116 0.03494 -0.15376 0.15288 -0.02264 13 4 C 1S -0.09666 0.09397 -0.00324 -0.02980 0.02499 14 1PX -0.19793 -0.00187 0.18406 -0.19549 0.21534 15 1PY 0.05872 0.03092 -0.14098 0.14403 -0.05470 16 1PZ -0.12564 0.06787 0.10103 -0.13993 0.07190 17 5 C 1S -0.10449 0.04812 0.01521 -0.03256 0.08270 18 1PX -0.06249 0.11712 -0.09973 0.06321 -0.04104 19 1PY 0.02055 -0.03661 -0.02589 0.04430 0.05574 20 1PZ 0.24616 -0.23974 0.21160 -0.12028 -0.15363 21 6 C 1S -0.10740 0.16317 0.00356 -0.04062 -0.04829 22 1PX 0.11226 -0.07935 0.00757 0.00739 -0.13201 23 1PY 0.12378 -0.13489 0.13191 -0.12171 -0.13013 24 1PZ -0.05140 0.09151 -0.17984 0.14599 0.04473 25 7 C 1S 0.05103 0.21218 0.01902 -0.07934 -0.06251 26 1PX -0.02230 -0.10257 -0.01950 0.01016 0.29722 27 1PY -0.00029 -0.06947 0.02772 0.05283 0.10396 28 1PZ 0.02552 0.13189 -0.00049 -0.05344 -0.10845 29 8 C 1S -0.09698 -0.22379 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0.16563 -0.06976 0.00159 0.03497 -0.05318 50 14 H 1S -0.02792 0.06142 0.19289 -0.23211 -0.05316 51 15 H 1S -0.09105 -0.02990 0.18378 -0.19282 0.09206 52 16 H 1S 0.28215 -0.26323 0.17696 -0.07901 -0.13101 53 17 H 1S 0.22631 -0.26519 0.12287 -0.07754 -0.12582 54 18 H 1S 0.16562 0.06978 0.00159 -0.03497 0.05319 55 19 H 1S 0.12165 0.02809 -0.18240 -0.18748 0.05318 56 20 H 1S -0.09106 0.02988 0.18379 0.19282 -0.09206 57 21 H 1S 0.28212 0.26325 0.17698 0.07901 0.13101 58 22 H 1S 0.22628 0.26521 0.12289 0.07754 0.12582 59 23 H 1S 0.12166 -0.02806 -0.18240 0.18748 -0.05318 60 24 H 1S 0.27199 -0.07114 -0.20158 0.24166 -0.21794 61 25 H 1S -0.10855 0.12671 -0.18151 0.13555 0.09555 62 26 H 1S -0.01057 0.01320 -0.20068 0.20241 0.10956 63 27 H 1S -0.01056 -0.01319 -0.20069 -0.20240 -0.10956 64 28 H 1S -0.10853 -0.12671 -0.18152 -0.13554 -0.09555 65 29 H 1S 0.27198 0.07119 -0.20158 -0.24166 0.21794 66 30 H 1S -0.02791 -0.06143 0.19289 0.23210 0.05316 56 57 58 59 60 V V V V V Eigenvalues -- 0.23187 0.23808 0.23832 0.24033 0.24037 1 1 C 1S -0.21360 -0.12485 0.03831 0.05899 -0.10593 2 1PX -0.18580 -0.10709 0.05386 -0.04206 -0.07797 3 1PY -0.12149 -0.04688 -0.01104 0.00963 -0.03398 4 1PZ -0.07031 -0.04096 -0.00303 -0.01734 -0.01366 5 2 C 1S 0.30208 0.02512 0.15557 0.00561 0.01369 6 1PX -0.04694 0.08723 -0.08984 0.09951 -0.02660 7 1PY -0.08067 -0.17261 0.18905 0.00096 -0.11354 8 1PZ -0.09498 -0.15479 0.17751 0.01668 -0.11713 9 3 C 1S -0.19500 -0.24396 -0.06372 -0.31440 0.17807 10 1PX 0.04691 -0.04508 -0.00614 -0.08294 0.08240 11 1PY -0.02748 0.05961 -0.10726 -0.02532 0.05355 12 1PZ -0.02324 -0.10564 -0.01835 -0.13751 0.07029 13 4 C 1S 0.02841 -0.05476 0.14046 0.09935 -0.23370 14 1PX -0.09676 -0.01182 0.03140 0.05213 -0.10912 15 1PY 0.05089 -0.05719 0.06459 -0.02644 -0.00666 16 1PZ -0.02235 0.17609 -0.12705 0.08404 0.04259 17 5 C 1S -0.06520 0.00544 -0.09827 -0.15871 0.23970 18 1PX 0.06446 0.01036 -0.02306 -0.06439 0.10630 19 1PY -0.02197 0.00971 0.02176 0.08877 -0.10492 20 1PZ 0.07348 -0.14563 0.11001 -0.10093 0.02572 21 6 C 1S 0.25603 -0.14455 0.15023 -0.14656 0.05754 22 1PX -0.00735 0.04243 -0.00751 0.06769 -0.04988 23 1PY 0.02972 0.08215 -0.05862 -0.00293 0.04676 24 1PZ -0.08845 0.15467 -0.13865 0.11034 -0.01115 25 7 C 1S -0.21360 -0.12484 -0.03834 -0.05916 -0.10585 26 1PX 0.18580 0.10708 0.05388 -0.04194 0.07803 27 1PY 0.12149 0.04688 -0.01103 0.00968 0.03397 28 1PZ -0.07032 -0.04097 0.00302 0.01732 -0.01368 29 8 C 1S 0.30209 0.02515 -0.15557 -0.00559 0.01369 30 1PX 0.04694 -0.08722 -0.08986 0.09955 0.02645 31 1PY 0.08067 0.17258 0.18908 0.00114 0.11355 32 1PZ -0.09499 -0.15476 -0.17753 -0.01686 -0.11712 33 9 C 1S -0.19501 -0.24398 0.06368 0.31466 0.17760 34 1PX -0.04691 0.04509 -0.00613 -0.08306 -0.08228 35 1PY 0.02748 -0.05959 -0.10727 -0.02540 -0.05351 36 1PZ -0.02325 -0.10565 0.01833 0.13761 0.07009 37 10 C 1S 0.02841 -0.05473 -0.14047 -0.09970 -0.23355 38 1PX 0.09676 0.01181 0.03140 0.05229 0.10904 39 1PY -0.05089 0.05718 0.06460 -0.02643 0.00670 40 1PZ -0.02235 0.17607 0.12707 -0.08397 0.04271 41 11 C 1S -0.06520 0.00542 0.09827 0.15906 0.23945 42 1PX -0.06446 -0.01036 -0.02306 -0.06455 -0.10620 43 1PY 0.02197 -0.00972 0.02175 0.08892 0.10479 44 1PZ 0.07348 -0.14562 -0.11004 0.10096 0.02557 45 12 C 1S 0.25603 -0.14452 -0.15025 0.14664 0.05733 46 1PX 0.00735 -0.04243 -0.00752 0.06776 0.04978 47 1PY -0.02972 -0.08214 -0.05863 -0.00301 -0.04676 48 1PZ -0.08845 0.15465 0.13868 -0.11035 -0.01098 49 13 H 1S -0.14663 0.18935 -0.35367 0.02130 0.10926 50 14 H 1S 0.12025 0.25619 0.01503 0.29427 -0.15679 51 15 H 1S -0.07074 0.17419 -0.20615 -0.00240 0.18051 52 16 H 1S 0.06929 -0.10352 0.15561 0.08219 -0.20474 53 17 H 1S -0.14144 0.15869 -0.14081 0.10562 -0.01455 54 18 H 1S -0.14663 0.18930 0.35370 -0.02113 0.10931 55 19 H 1S 0.14103 0.11118 -0.13358 -0.23333 -0.17547 56 20 H 1S -0.07074 0.17416 0.20618 0.00267 0.18050 57 21 H 1S 0.06929 -0.10349 -0.15562 -0.08250 -0.20461 58 22 H 1S -0.14144 0.15867 0.14083 -0.10564 -0.01439 59 23 H 1S 0.14103 0.11115 0.13360 0.23307 -0.17581 60 24 H 1S 0.06629 0.00074 -0.08562 -0.12854 0.22885 61 25 H 1S -0.02380 0.08889 0.00632 0.20961 -0.23019 62 26 H 1S -0.23907 0.17506 -0.18396 0.18051 -0.06063 63 27 H 1S -0.23907 0.17503 0.18399 -0.18060 -0.06036 64 28 H 1S -0.02380 0.08890 -0.00629 -0.20995 -0.22987 65 29 H 1S 0.06629 0.00072 0.08562 0.12888 0.22865 66 30 H 1S 0.12026 0.25620 -0.01499 -0.29450 -0.15636 61 62 63 64 65 V V V V V Eigenvalues -- 0.24229 0.24288 0.24444 0.24453 0.24884 1 1 C 1S -0.02601 -0.10450 -0.02024 0.06332 -0.13001 2 1PX -0.05032 -0.09021 0.00711 0.04715 -0.08640 3 1PY 0.01753 0.04051 -0.00519 0.00840 -0.20987 4 1PZ 0.03236 0.01629 0.00965 -0.01240 -0.14866 5 2 C 1S -0.11419 -0.11381 -0.05245 0.05491 0.24231 6 1PX 0.03736 0.05333 0.01950 -0.04066 -0.19103 7 1PY -0.11508 -0.19108 -0.04576 0.10448 -0.04180 8 1PZ -0.12628 -0.18727 -0.06639 0.12585 -0.05269 9 3 C 1S 0.13695 0.13704 -0.04442 0.03863 0.16620 10 1PX 0.01323 0.02959 -0.06094 0.04759 0.07549 11 1PY 0.08490 0.11299 -0.02217 0.00038 0.05264 12 1PZ 0.11370 0.09952 0.06986 -0.08843 0.08862 13 4 C 1S 0.20040 0.07630 0.29174 -0.29758 0.05773 14 1PX 0.06271 0.01084 0.10522 -0.09349 0.01739 15 1PY -0.02658 -0.05489 0.13982 -0.13774 -0.03429 16 1PZ -0.07454 -0.00796 -0.11063 0.10775 -0.05999 17 5 C 1S -0.27840 -0.23922 0.20368 -0.17810 -0.08264 18 1PX -0.07371 -0.02976 -0.00379 -0.00983 -0.07215 19 1PY 0.08916 0.09218 -0.17803 0.17627 0.01285 20 1PZ -0.00816 -0.03874 0.04346 -0.04610 -0.00041 21 6 C 1S 0.10960 0.16373 -0.10108 0.02648 -0.22068 22 1PX 0.02099 -0.01122 -0.01452 0.02477 0.11683 23 1PY -0.00960 -0.02051 0.09307 -0.09739 0.08812 24 1PZ -0.00588 0.02753 0.02092 -0.00835 0.07406 25 7 C 1S 0.02601 -0.10450 0.02026 0.06332 -0.12996 26 1PX -0.05032 0.09022 0.00710 -0.04715 0.08641 27 1PY 0.01753 -0.04051 -0.00519 -0.00840 0.20981 28 1PZ -0.03236 0.01629 -0.00966 -0.01240 -0.14856 29 8 C 1S 0.11419 -0.11381 0.05247 0.05490 0.24221 30 1PX 0.03736 -0.05333 0.01951 0.04066 0.19092 31 1PY -0.11507 0.19108 -0.04579 -0.10447 0.04180 32 1PZ 0.12628 -0.18727 0.06642 0.12583 -0.05270 33 9 C 1S -0.13694 0.13703 0.04443 0.03862 0.16610 34 1PX 0.01323 -0.02959 -0.06095 -0.04757 -0.07546 35 1PY 0.08490 -0.11299 -0.02217 -0.00037 -0.05262 36 1PZ -0.11369 0.09952 -0.06988 -0.08841 0.08859 37 10 C 1S -0.20041 0.07630 -0.29180 -0.29752 0.05772 38 1PX 0.06271 -0.01085 0.10524 0.09347 -0.01737 39 1PY -0.02658 0.05489 0.13985 0.13770 0.03427 40 1PZ 0.07454 -0.00796 0.11065 0.10773 -0.05997 41 11 C 1S 0.27841 -0.23923 -0.20371 -0.17805 -0.08261 42 1PX -0.07372 0.02977 -0.00379 0.00983 0.07211 43 1PY 0.08917 -0.09219 -0.17806 -0.17623 -0.01284 44 1PZ 0.00816 -0.03874 -0.04347 -0.04609 -0.00040 45 12 C 1S -0.10960 0.16373 0.10108 0.02646 -0.22053 46 1PX 0.02100 0.01121 -0.01453 -0.02477 -0.11677 47 1PY -0.00960 0.02051 0.09310 0.09737 -0.08810 48 1PZ 0.00588 0.02753 -0.02093 -0.00835 0.07401 49 13 H 1S 0.22560 0.30461 0.10298 -0.17243 -0.18563 50 14 H 1S -0.13185 -0.11839 -0.00180 0.01322 -0.15128 51 15 H 1S -0.15627 -0.02312 -0.31216 0.31250 -0.05702 52 16 H 1S 0.22289 0.16371 -0.14594 0.13117 0.07275 53 17 H 1S -0.07075 -0.12805 0.12624 -0.07818 0.22813 54 18 H 1S -0.22558 0.30461 -0.10302 -0.17242 -0.18551 55 19 H 1S 0.14980 -0.17728 -0.06080 -0.03709 -0.14763 56 20 H 1S 0.15627 -0.02311 0.31223 0.31243 -0.05700 57 21 H 1S -0.22290 0.16372 0.14596 0.13113 0.07272 58 22 H 1S 0.07075 -0.12805 -0.12625 -0.07815 0.22802 59 23 H 1S -0.14981 -0.17728 0.06080 -0.03710 -0.14771 60 24 H 1S -0.16393 -0.06253 -0.21507 0.21087 -0.03985 61 25 H 1S 0.23908 0.22980 -0.23931 0.22399 0.06217 62 26 H 1S -0.07067 -0.07354 0.05950 0.00035 0.15700 63 27 H 1S 0.07067 -0.07354 -0.05950 0.00036 0.15687 64 28 H 1S -0.23909 0.22981 0.23935 0.22393 0.06213 65 29 H 1S 0.16394 -0.06254 0.21512 0.21083 -0.03983 66 30 H 1S 0.13184 -0.11838 0.00181 0.01322 -0.15120 66 V Eigenvalues -- 0.24889 1 1 C 1S -0.09124 2 1PX 0.02388 3 1PY -0.13272 4 1PZ -0.19422 5 2 C 1S 0.20383 6 1PX -0.20550 7 1PY 0.00343 8 1PZ 0.02497 9 3 C 1S 0.17240 10 1PX 0.05269 11 1PY 0.04126 12 1PZ 0.06119 13 4 C 1S 0.02832 14 1PX 0.02848 15 1PY -0.04072 16 1PZ -0.04906 17 5 C 1S -0.06453 18 1PX -0.08398 19 1PY 0.03163 20 1PZ -0.01631 21 6 C 1S -0.27468 22 1PX 0.09966 23 1PY 0.02786 24 1PZ 0.10263 25 7 C 1S 0.09130 26 1PX 0.02384 27 1PY -0.13284 28 1PZ 0.19429 29 8 C 1S -0.20396 30 1PX -0.20560 31 1PY 0.00341 32 1PZ -0.02494 33 9 C 1S -0.17248 34 1PX 0.05273 35 1PY 0.04129 36 1PZ -0.06124 37 10 C 1S -0.02835 38 1PX 0.02848 39 1PY -0.04074 40 1PZ 0.04909 41 11 C 1S 0.06457 42 1PX -0.08402 43 1PY 0.03163 44 1PZ 0.01631 45 12 C 1S 0.27479 46 1PX 0.09973 47 1PY 0.02790 48 1PZ -0.10266 49 13 H 1S -0.22322 50 14 H 1S -0.13756 51 15 H 1S -0.02957 52 16 H 1S 0.06002 53 17 H 1S 0.20859 54 18 H 1S 0.22332 55 19 H 1S 0.13740 56 20 H 1S 0.02960 57 21 H 1S -0.06006 58 22 H 1S -0.20871 59 23 H 1S -0.13733 60 24 H 1S -0.03273 61 25 H 1S 0.06949 62 26 H 1S 0.23836 63 27 H 1S -0.23845 64 28 H 1S -0.06953 65 29 H 1S 0.03276 66 30 H 1S 0.13764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09683 2 1PX -0.00784 0.94856 3 1PY -0.01178 0.00340 0.97572 4 1PZ -0.00710 0.00464 -0.01443 0.98003 5 2 C 1S 0.33317 0.26501 0.30572 0.29301 1.11013 6 1PX -0.25395 -0.04996 -0.23578 -0.20371 -0.01749 7 1PY -0.32598 -0.24493 0.27214 -0.68634 0.04508 8 1PZ -0.31545 -0.21439 -0.68544 0.28568 0.04134 9 3 C 1S -0.00336 -0.00436 0.00048 -0.00389 0.23240 10 1PX 0.01562 0.00652 0.01949 0.01238 -0.48632 11 1PY 0.00775 -0.00390 -0.03267 0.04446 -0.02922 12 1PZ 0.00518 -0.00752 0.03507 -0.02740 -0.03158 13 4 C 1S -0.02307 -0.01443 -0.00994 0.01255 0.00029 14 1PX 0.01611 0.00839 0.00451 -0.00806 0.00892 15 1PY 0.00648 0.00498 -0.02528 -0.00830 -0.00215 16 1PZ -0.01113 -0.00770 -0.02610 0.00332 0.00610 17 5 C 1S -0.00341 -0.00107 -0.00305 0.00225 -0.02154 18 1PX 0.00985 0.00183 -0.00809 -0.01333 0.00865 19 1PY -0.00396 0.00775 -0.00326 0.01424 -0.01710 20 1PZ -0.01017 0.00460 0.00829 0.00828 -0.00142 21 6 C 1S 0.23669 0.19538 -0.25939 -0.26686 -0.00275 22 1PX -0.20284 -0.05240 0.20115 0.20712 -0.00202 23 1PY 0.30619 0.21488 -0.18718 -0.34550 -0.01023 24 1PZ 0.33005 0.23523 -0.35710 -0.22398 -0.00800 25 7 C 1S 0.27310 -0.47262 -0.00256 -0.00087 -0.01686 26 1PX 0.47262 -0.65957 -0.02113 0.00608 -0.02274 27 1PY 0.00256 -0.02113 0.13470 0.00056 -0.00162 28 1PZ -0.00087 -0.00608 -0.00056 0.13475 -0.00135 29 8 C 1S -0.01686 0.02274 0.00162 -0.00135 0.00686 30 1PX -0.01459 0.01366 -0.01703 0.01858 0.00562 31 1PY -0.00537 0.01516 -0.01125 -0.00449 -0.02933 32 1PZ 0.00676 -0.01429 -0.00439 -0.01131 -0.04530 33 9 C 1S 0.02610 -0.03911 -0.00207 0.00163 -0.00161 34 1PX 0.04945 -0.07434 -0.00052 -0.00110 -0.00393 35 1PY 0.00487 -0.00520 0.00035 -0.00257 0.00293 36 1PZ -0.00494 0.00621 -0.00240 0.00010 0.00307 37 10 C 1S 0.00455 -0.00770 -0.00058 -0.00003 -0.00240 38 1PX 0.00158 -0.00248 -0.00029 0.00030 -0.00166 39 1PY 0.00173 -0.00306 -0.00078 0.00071 0.00018 40 1PZ 0.00195 -0.00351 -0.00004 -0.00059 -0.00173 41 11 C 1S 0.01943 -0.02767 -0.00129 -0.00126 -0.00153 42 1PX 0.03698 -0.05333 -0.00595 0.00137 -0.00262 43 1PY -0.00629 0.00738 0.00195 -0.00236 0.00090 44 1PZ -0.00450 0.00829 -0.00260 0.00195 0.00003 45 12 C 1S -0.01837 0.02320 -0.00256 0.00315 0.00336 46 1PX -0.01616 0.01848 0.01782 -0.01825 0.00266 47 1PY 0.00967 -0.02006 -0.00860 0.00504 -0.01586 48 1PZ -0.01397 0.02660 0.00328 -0.00452 0.00364 49 13 H 1S -0.01300 -0.02204 -0.00573 -0.00471 0.56836 50 14 H 1S 0.01701 0.00635 0.08905 -0.06413 -0.00023 51 15 H 1S 0.00092 0.00190 0.00794 -0.00579 -0.00162 52 16 H 1S 0.03859 0.02377 -0.03883 -0.03141 0.00907 53 17 H 1S -0.00173 -0.00980 -0.02217 0.02107 0.02856 54 18 H 1S -0.01261 0.02224 -0.00253 0.00297 0.00256 55 19 H 1S -0.00542 0.00798 -0.00190 0.00091 -0.00373 56 20 H 1S -0.00051 0.00079 0.00004 0.00015 0.00046 57 21 H 1S -0.00742 0.01094 0.00302 -0.00225 0.00119 58 22 H 1S -0.00667 0.01494 0.00577 -0.00742 0.00162 59 23 H 1S 0.03074 0.01882 -0.03160 0.07931 -0.00605 60 24 H 1S 0.00814 0.00708 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.868239 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867434 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877228 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858233 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868239 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877258 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866715 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858279 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858279 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866715 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877258 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861846 Mulliken charges: 1 1 C -0.001140 2 C -0.196456 3 C -0.247035 4 C -0.249314 5 C -0.244525 6 C -0.268996 7 C -0.001140 8 C -0.196456 9 C -0.247035 10 C -0.249314 11 C -0.244525 12 C -0.268996 13 H 0.142698 14 H 0.138154 15 H 0.132566 16 H 0.122772 17 H 0.141767 18 H 0.142698 19 H 0.131761 20 H 0.132566 21 H 0.122772 22 H 0.141767 23 H 0.131761 24 H 0.122742 25 H 0.133285 26 H 0.141721 27 H 0.141721 28 H 0.133285 29 H 0.122742 30 H 0.138154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001140 2 C -0.053758 3 C 0.022880 4 C 0.005994 5 C 0.011532 6 C 0.014492 7 C -0.001140 8 C -0.053758 9 C 0.022880 10 C 0.005994 11 C 0.011532 12 C 0.014492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4202 Tot= 0.4202 N-N= 4.027124588514D+02 E-N=-7.217444935990D+02 KE=-4.336115857908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083489 -1.146585 2 O -1.067522 -1.128902 3 O -0.984173 -1.035264 4 O -0.948468 -1.010832 5 O -0.947433 -1.009165 6 O -0.900609 -0.952452 7 O -0.797206 -0.844245 8 O -0.786585 -0.832483 9 O -0.778759 -0.825800 10 O -0.738591 -0.789207 11 O -0.650684 -0.703369 12 O -0.633771 -0.680165 13 O -0.615667 -0.642392 14 O -0.567281 -0.610740 15 O -0.552749 -0.606530 16 O -0.533558 -0.561464 17 O -0.532305 -0.563424 18 O -0.525946 -0.572422 19 O -0.509477 -0.526709 20 O -0.503451 -0.514791 21 O -0.484639 -0.516681 22 O -0.478738 -0.523571 23 O -0.472316 -0.508259 24 O -0.470083 -0.506572 25 O -0.467122 -0.505642 26 O -0.424451 -0.461999 27 O -0.418745 -0.474069 28 O -0.415864 -0.482966 29 O -0.411192 -0.458377 30 O -0.410365 -0.449483 31 O -0.389081 -0.425045 32 O -0.339116 -0.406326 33 O -0.335588 -0.404652 34 V 0.054992 -0.297135 35 V 0.055647 -0.295776 36 V 0.139741 -0.227517 37 V 0.153998 -0.213208 38 V 0.154098 -0.213023 39 V 0.156587 -0.212182 40 V 0.167048 -0.223682 41 V 0.170808 -0.216462 42 V 0.171753 -0.220689 43 V 0.176864 -0.223773 44 V 0.177339 -0.236168 45 V 0.185636 -0.224338 46 V 0.199541 -0.229424 47 V 0.209756 -0.258013 48 V 0.210115 -0.249994 49 V 0.213875 -0.262342 50 V 0.214985 -0.262734 51 V 0.222586 -0.259079 52 V 0.223818 -0.249872 53 V 0.224578 -0.248699 54 V 0.224964 -0.247856 55 V 0.226847 -0.217246 56 V 0.231866 -0.262101 57 V 0.238080 -0.246557 58 V 0.238325 -0.261780 59 V 0.240335 -0.266534 60 V 0.240367 -0.264217 61 V 0.242285 -0.268390 62 V 0.242881 -0.259392 63 V 0.244444 -0.259773 64 V 0.244525 -0.254293 65 V 0.248838 -0.233532 66 V 0.248886 -0.244941 Total kinetic energy from orbitals=-4.336115857908D+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 0.000064650 -0.000091670 0.000013132 2 6 -0.000060211 0.000040912 0.000066974 3 6 0.000035762 0.000026933 -0.000030145 4 6 -0.000019187 0.000012257 -0.000007879 5 6 0.000033904 -0.000021138 0.000014114 6 6 -0.000044073 -0.000034403 -0.000014710 7 6 -0.000063871 0.000092244 0.000012397 8 6 0.000059011 -0.000041689 0.000068086 9 6 -0.000035114 -0.000027541 -0.000029852 10 6 0.000019199 -0.000012599 -0.000008627 11 6 -0.000033257 0.000020951 0.000014712 12 6 0.000043539 0.000035072 -0.000015027 13 1 0.000014651 -0.000007391 -0.000031518 14 1 -0.000007182 -0.000000692 0.000029006 15 1 0.000015215 -0.000004871 0.000009106 16 1 0.000005913 -0.000018332 -0.000012573 17 1 0.000028263 0.000040128 0.000005148 18 1 -0.000014667 0.000007324 -0.000031518 19 1 0.000014350 0.000005138 -0.000008680 20 1 -0.000015205 0.000005027 0.000009362 21 1 -0.000006059 0.000018574 -0.000012881 22 1 -0.000028264 -0.000040312 0.000005165 23 1 -0.000014224 -0.000004567 -0.000008662 24 1 0.000032234 -0.000002023 0.000004357 25 1 -0.000009629 0.000003981 -0.000025388 26 1 -0.000008793 0.000006428 -0.000010916 27 1 0.000008825 -0.000006475 -0.000010992 28 1 0.000009638 -0.000003956 -0.000025567 29 1 -0.000032690 0.000002118 0.000004451 30 1 0.000007270 0.000000573 0.000028923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092244 RMS 0.000029453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066189 RMS 0.000015248 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00522 0.00522 0.00562 0.00562 0.00966 Eigenvalues --- 0.01220 0.01220 0.01309 0.01309 0.01761 Eigenvalues --- 0.01761 0.02944 0.02944 0.03023 0.03023 Eigenvalues --- 0.04114 0.04114 0.04176 0.04176 0.04855 Eigenvalues --- 0.04855 0.05231 0.05231 0.05736 0.05736 Eigenvalues --- 0.05902 0.05902 0.07441 0.07441 0.08009 Eigenvalues --- 0.08009 0.08039 0.08039 0.09410 0.09410 Eigenvalues --- 0.09444 0.09444 0.09473 0.09473 0.11817 Eigenvalues --- 0.11817 0.12194 0.12194 0.15997 0.15997 Eigenvalues --- 0.18662 0.18662 0.19116 0.19116 0.23150 Eigenvalues --- 0.23150 0.24993 0.24993 0.27984 0.27984 Eigenvalues --- 0.28081 0.28081 0.28254 0.28254 0.31172 Eigenvalues --- 0.31172 0.31891 0.31891 0.32530 0.32530 Eigenvalues --- 0.32629 0.32629 0.32755 0.32755 0.32800 Eigenvalues --- 0.32801 0.32889 0.32889 0.32922 0.32922 Eigenvalues --- 0.33146 0.33146 0.33172 0.33172 0.34014 Eigenvalues --- 0.34986 0.34986 0.54988 0.54988 RFO step: Lambda=-5.00701238D-07 EMin= 5.21860976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00098122 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 0.00002 0.00000 0.00002 0.00002 2.53289 R2 2.84639 0.00002 0.00000 0.00003 0.00003 2.84642 R3 2.80607 0.00007 0.00000 0.00019 0.00019 2.80626 R4 2.83365 0.00003 0.00000 0.00010 0.00010 2.83375 R5 2.05698 -0.00003 0.00000 -0.00009 -0.00009 2.05689 R6 2.90430 0.00003 0.00000 0.00013 0.00013 2.90443 R7 2.09884 0.00002 0.00000 0.00007 0.00007 2.09891 R8 2.09403 -0.00001 0.00000 -0.00003 -0.00003 2.09400 R9 2.89936 0.00003 0.00000 0.00013 0.00013 2.89949 R10 2.09189 -0.00001 0.00000 -0.00003 -0.00003 2.09185 R11 2.08750 0.00003 0.00000 0.00010 0.00010 2.08760 R12 2.90215 0.00004 0.00000 0.00014 0.00014 2.90229 R13 2.08796 0.00002 0.00000 0.00006 0.00006 2.08802 R14 2.09247 -0.00002 0.00000 -0.00007 -0.00007 2.09240 R15 2.09484 -0.00005 0.00000 -0.00015 -0.00015 2.09469 R16 2.09707 0.00001 0.00000 0.00004 0.00004 2.09711 R17 2.53287 0.00002 0.00000 0.00002 0.00002 2.53290 R18 2.84639 0.00002 0.00000 0.00003 0.00003 2.84642 R19 2.83365 0.00003 0.00000 0.00010 0.00010 2.83375 R20 2.05698 -0.00003 0.00000 -0.00009 -0.00009 2.05689 R21 2.90429 0.00003 0.00000 0.00014 0.00014 2.90443 R22 2.09403 -0.00001 0.00000 -0.00003 -0.00003 2.09400 R23 2.09884 0.00002 0.00000 0.00007 0.00007 2.09891 R24 2.89936 0.00003 0.00000 0.00013 0.00013 2.89949 R25 2.09189 -0.00001 0.00000 -0.00004 -0.00004 2.09185 R26 2.08750 0.00003 0.00000 0.00010 0.00010 2.08760 R27 2.90215 0.00004 0.00000 0.00014 0.00014 2.90229 R28 2.08796 0.00002 0.00000 0.00006 0.00006 2.08802 R29 2.09247 -0.00002 0.00000 -0.00007 -0.00007 2.09240 R30 2.09484 -0.00005 0.00000 -0.00015 -0.00015 2.09469 R31 2.09707 0.00001 0.00000 0.00004 0.00004 2.09711 A1 2.15048 0.00001 0.00000 0.00003 0.00003 2.15051 A2 2.12325 -0.00004 0.00000 -0.00017 -0.00017 2.12309 A3 2.00924 0.00003 0.00000 0.00012 0.00012 2.00936 A4 2.15350 -0.00001 0.00000 0.00000 0.00000 2.15350 A5 2.12018 0.00001 0.00000 0.00001 0.00001 2.12019 A6 2.00934 0.00001 0.00000 0.00000 0.00000 2.00934 A7 1.96603 0.00001 0.00000 0.00024 0.00024 1.96627 A8 1.89533 -0.00002 0.00000 -0.00017 -0.00017 1.89516 A9 1.91902 -0.00001 0.00000 -0.00014 -0.00014 1.91887 A10 1.91655 0.00001 0.00000 0.00012 0.00012 1.91667 A11 1.91465 0.00000 0.00000 -0.00006 -0.00006 1.91459 A12 1.84848 0.00000 0.00000 0.00000 0.00000 1.84848 A13 1.93304 0.00001 0.00000 0.00026 0.00026 1.93330 A14 1.91278 -0.00001 0.00000 -0.00005 -0.00005 1.91273 A15 1.92189 0.00000 0.00000 -0.00004 -0.00004 1.92184 A16 1.91385 0.00000 0.00000 -0.00003 -0.00003 1.91381 A17 1.92506 0.00000 0.00000 -0.00001 -0.00001 1.92504 A18 1.85567 0.00000 0.00000 -0.00013 -0.00013 1.85554 A19 1.93580 -0.00001 0.00000 0.00010 0.00010 1.93590 A20 1.92505 0.00001 0.00000 0.00007 0.00007 1.92512 A21 1.91319 0.00001 0.00000 0.00007 0.00007 1.91326 A22 1.91999 0.00001 0.00000 0.00000 0.00000 1.91999 A23 1.91268 -0.00001 0.00000 -0.00014 -0.00014 1.91253 A24 1.85543 -0.00001 0.00000 -0.00010 -0.00010 1.85533 A25 1.96081 0.00000 0.00000 0.00003 0.00003 1.96083 A26 1.91934 0.00000 0.00000 -0.00005 -0.00005 1.91929 A27 1.89489 -0.00001 0.00000 0.00001 0.00001 1.89490 A28 1.91710 -0.00001 0.00000 -0.00012 -0.00012 1.91698 A29 1.92041 0.00001 0.00000 0.00011 0.00011 1.92052 A30 1.84779 0.00000 0.00000 0.00002 0.00002 1.84781 A31 2.12325 -0.00004 0.00000 -0.00017 -0.00017 2.12309 A32 2.00924 0.00003 0.00000 0.00012 0.00012 2.00936 A33 2.15048 0.00001 0.00000 0.00003 0.00003 2.15052 A34 2.15350 -0.00002 0.00000 0.00000 0.00000 2.15350 A35 2.12018 0.00001 0.00000 0.00001 0.00001 2.12019 A36 2.00934 0.00001 0.00000 0.00000 0.00000 2.00934 A37 1.96603 0.00001 0.00000 0.00024 0.00024 1.96627 A38 1.91902 -0.00001 0.00000 -0.00014 -0.00014 1.91887 A39 1.89533 -0.00002 0.00000 -0.00017 -0.00017 1.89516 A40 1.91465 0.00000 0.00000 -0.00006 -0.00006 1.91459 A41 1.91655 0.00001 0.00000 0.00012 0.00012 1.91667 A42 1.84848 0.00000 0.00000 0.00000 0.00000 1.84848 A43 1.93304 0.00001 0.00000 0.00026 0.00026 1.93330 A44 1.91278 -0.00001 0.00000 -0.00005 -0.00005 1.91273 A45 1.92189 0.00000 0.00000 -0.00004 -0.00004 1.92184 A46 1.91385 0.00000 0.00000 -0.00003 -0.00003 1.91381 A47 1.92506 0.00000 0.00000 -0.00001 -0.00001 1.92504 A48 1.85567 0.00000 0.00000 -0.00013 -0.00013 1.85554 A49 1.93580 -0.00001 0.00000 0.00010 0.00010 1.93590 A50 1.92505 0.00001 0.00000 0.00007 0.00007 1.92512 A51 1.91319 0.00001 0.00000 0.00007 0.00007 1.91326 A52 1.91999 0.00001 0.00000 0.00000 0.00000 1.91999 A53 1.91268 -0.00001 0.00000 -0.00014 -0.00014 1.91253 A54 1.85543 -0.00001 0.00000 -0.00010 -0.00010 1.85534 A55 1.96081 0.00000 0.00000 0.00003 0.00003 1.96084 A56 1.91934 0.00000 0.00000 -0.00005 -0.00005 1.91929 A57 1.89489 -0.00001 0.00000 0.00001 0.00001 1.89490 A58 1.91710 -0.00001 0.00000 -0.00012 -0.00012 1.91698 A59 1.92041 0.00001 0.00000 0.00011 0.00011 1.92052 A60 1.84779 0.00000 0.00000 0.00002 0.00002 1.84781 D1 -0.02711 -0.00001 0.00000 -0.00035 -0.00035 -0.02746 D2 3.13482 -0.00002 0.00000 -0.00099 -0.00099 3.13383 D3 3.13752 0.00001 0.00000 0.00062 0.00062 3.13814 D4 0.01627 -0.00001 0.00000 -0.00002 -0.00002 0.01624 D5 0.28400 0.00001 0.00000 0.00070 0.00070 0.28470 D6 2.42503 0.00000 0.00000 0.00053 0.00053 2.42556 D7 -1.84395 0.00000 0.00000 0.00053 0.00053 -1.84342 D8 -2.87925 0.00000 0.00000 -0.00022 -0.00022 -2.87947 D9 -0.73822 -0.00001 0.00000 -0.00039 -0.00039 -0.73861 D10 1.27598 -0.00001 0.00000 -0.00039 -0.00039 1.27559 D11 -1.58423 -0.00002 0.00000 -0.00204 -0.00204 -1.58626 D12 1.57865 -0.00001 0.00000 -0.00114 -0.00114 1.57751 D13 1.57865 -0.00001 0.00000 -0.00114 -0.00114 1.57751 D14 -1.54165 0.00000 0.00000 -0.00024 -0.00024 -1.54190 D15 0.27677 -0.00001 0.00000 -0.00055 -0.00055 0.27622 D16 -1.85003 -0.00002 0.00000 -0.00074 -0.00074 -1.85077 D17 2.41806 0.00000 0.00000 -0.00056 -0.00056 2.41750 D18 -2.88398 0.00000 0.00000 0.00006 0.00006 -2.88392 D19 1.27241 -0.00001 0.00000 -0.00013 -0.00013 1.27228 D20 -0.74268 0.00001 0.00000 0.00005 0.00005 -0.74264 D21 -0.77232 0.00001 0.00000 0.00102 0.00102 -0.77130 D22 1.34149 0.00001 0.00000 0.00111 0.00111 1.34260 D23 -2.90629 0.00000 0.00000 0.00090 0.00090 -2.90540 D24 1.34243 0.00000 0.00000 0.00105 0.00105 1.34348 D25 -2.82695 0.00000 0.00000 0.00114 0.00114 -2.82581 D26 -0.79154 -0.00001 0.00000 0.00092 0.00092 -0.79062 D27 -2.91606 0.00001 0.00000 0.00108 0.00108 -2.91498 D28 -0.80225 0.00001 0.00000 0.00117 0.00117 -0.80108 D29 1.23315 0.00000 0.00000 0.00096 0.00096 1.23411 D30 1.04195 -0.00002 0.00000 -0.00075 -0.00075 1.04120 D31 -3.10966 -0.00001 0.00000 -0.00063 -0.00063 -3.11029 D32 -1.07245 0.00000 0.00000 -0.00067 -0.00067 -1.07313 D33 -1.07123 -0.00001 0.00000 -0.00083 -0.00083 -1.07206 D34 1.06035 0.00000 0.00000 -0.00071 -0.00071 1.05964 D35 3.09756 0.00000 0.00000 -0.00075 -0.00075 3.09680 D36 -3.10912 -0.00001 0.00000 -0.00064 -0.00064 -3.10976 D37 -0.97754 0.00000 0.00000 -0.00052 -0.00052 -0.97806 D38 1.05967 0.00000 0.00000 -0.00056 -0.00056 1.05910 D39 -0.78062 0.00000 0.00000 -0.00013 -0.00013 -0.78075 D40 -2.92292 0.00000 0.00000 0.00000 0.00000 -2.92292 D41 1.33275 0.00000 0.00000 -0.00002 -0.00002 1.33273 D42 -2.91515 -0.00001 0.00000 -0.00028 -0.00028 -2.91543 D43 1.22573 0.00000 0.00000 -0.00015 -0.00015 1.22558 D44 -0.80178 -0.00001 0.00000 -0.00017 -0.00017 -0.80195 D45 1.33408 0.00000 0.00000 -0.00008 -0.00008 1.33400 D46 -0.80822 0.00001 0.00000 0.00005 0.00005 -0.80817 D47 -2.83573 0.00000 0.00000 0.00003 0.00003 -2.83570 D48 3.13752 0.00001 0.00000 0.00062 0.00062 3.13815 D49 0.01627 -0.00001 0.00000 -0.00003 -0.00003 0.01624 D50 -0.02711 -0.00001 0.00000 -0.00035 -0.00035 -0.02746 D51 3.13482 -0.00002 0.00000 -0.00100 -0.00100 3.13383 D52 -2.87926 0.00000 0.00000 -0.00022 -0.00022 -2.87947 D53 -0.73822 -0.00001 0.00000 -0.00039 -0.00039 -0.73861 D54 1.27597 -0.00001 0.00000 -0.00039 -0.00039 1.27559 D55 0.28400 0.00001 0.00000 0.00070 0.00070 0.28469 D56 2.42503 0.00000 0.00000 0.00053 0.00053 2.42556 D57 -1.84396 0.00000 0.00000 0.00053 0.00053 -1.84343 D58 0.27678 -0.00001 0.00000 -0.00055 -0.00055 0.27623 D59 2.41807 0.00000 0.00000 -0.00056 -0.00056 2.41751 D60 -1.85002 -0.00002 0.00000 -0.00074 -0.00074 -1.85077 D61 -2.88397 0.00000 0.00000 0.00006 0.00006 -2.88391 D62 -0.74268 0.00001 0.00000 0.00005 0.00005 -0.74263 D63 1.27241 -0.00001 0.00000 -0.00013 -0.00013 1.27228 D64 -0.77232 0.00001 0.00000 0.00102 0.00102 -0.77130 D65 1.34148 0.00001 0.00000 0.00111 0.00111 1.34260 D66 -2.90630 0.00000 0.00000 0.00090 0.00090 -2.90540 D67 -2.91606 0.00001 0.00000 0.00108 0.00108 -2.91498 D68 -0.80225 0.00001 0.00000 0.00117 0.00117 -0.80108 D69 1.23315 0.00000 0.00000 0.00096 0.00096 1.23411 D70 1.34242 0.00000 0.00000 0.00105 0.00105 1.34347 D71 -2.82695 0.00000 0.00000 0.00114 0.00114 -2.82581 D72 -0.79155 -0.00001 0.00000 0.00092 0.00092 -0.79063 D73 1.04195 -0.00002 0.00000 -0.00075 -0.00075 1.04120 D74 -3.10966 -0.00001 0.00000 -0.00063 -0.00063 -3.11029 D75 -1.07245 0.00000 0.00000 -0.00067 -0.00067 -1.07313 D76 -1.07123 -0.00001 0.00000 -0.00083 -0.00083 -1.07206 D77 1.06035 0.00000 0.00000 -0.00071 -0.00071 1.05964 D78 3.09756 0.00000 0.00000 -0.00075 -0.00075 3.09680 D79 -3.10912 -0.00001 0.00000 -0.00064 -0.00064 -3.10976 D80 -0.97754 0.00000 0.00000 -0.00052 -0.00052 -0.97806 D81 1.05967 0.00000 0.00000 -0.00056 -0.00056 1.05910 D82 -0.78062 0.00000 0.00000 -0.00013 -0.00013 -0.78075 D83 -2.92292 0.00000 0.00000 0.00000 0.00000 -2.92292 D84 1.33276 0.00000 0.00000 -0.00002 -0.00002 1.33274 D85 -2.91515 -0.00001 0.00000 -0.00028 -0.00028 -2.91543 D86 1.22574 0.00000 0.00000 -0.00015 -0.00015 1.22559 D87 -0.80177 -0.00001 0.00000 -0.00017 -0.00017 -0.80195 D88 1.33408 0.00000 0.00000 -0.00008 -0.00008 1.33401 D89 -0.80821 0.00001 0.00000 0.00005 0.00005 -0.80816 D90 -2.83572 0.00000 0.00000 0.00003 0.00003 -2.83570 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004333 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-2.504049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742359 0.014709 0.090590 2 6 0 1.429313 0.841557 0.891187 3 6 0 2.927291 0.900711 0.926261 4 6 0 3.575322 0.222256 -0.291112 5 6 0 2.894956 -1.119589 -0.592394 6 6 0 1.400673 -0.922691 -0.887536 7 6 0 -0.742359 -0.014708 0.090591 8 6 0 -1.429313 -0.841557 0.891188 9 6 0 -2.927291 -0.900711 0.926262 10 6 0 -3.575321 -0.222258 -0.291112 11 6 0 -2.894957 1.119588 -0.592394 12 6 0 -1.400673 0.922693 -0.887534 13 1 0 0.923934 1.512851 1.583065 14 1 0 3.279014 0.413545 1.860393 15 1 0 3.494933 0.886701 -1.172822 16 1 0 3.387252 -1.615367 -1.448388 17 1 0 0.883290 -1.902962 -0.879201 18 1 0 -0.923934 -1.512853 1.583065 19 1 0 -3.262555 -1.955027 0.988702 20 1 0 -3.494929 -0.886703 -1.172822 21 1 0 -3.387253 1.615365 -1.448390 22 1 0 -0.883293 1.902966 -0.879196 23 1 0 3.262556 1.955027 0.988699 24 1 0 4.655221 0.072806 -0.112589 25 1 0 3.015814 -1.800234 0.272547 26 1 0 1.265587 -0.516913 -1.911563 27 1 0 -1.265585 0.516919 -1.911562 28 1 0 -3.015818 1.800234 0.272546 29 1 0 -4.655221 -0.072811 -0.112591 30 1 0 -3.279013 -0.413543 1.860393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340350 0.000000 3 C 2.501454 1.499556 0.000000 4 C 2.866086 2.527196 1.536958 0.000000 5 C 2.527206 2.862728 2.527641 1.534346 0.000000 6 C 1.506263 2.505443 2.990856 2.528977 1.535825 7 C 1.485010 2.467854 3.873328 4.340993 3.862291 8 C 2.467855 3.317320 4.692198 5.251276 4.580133 9 C 3.873328 4.692198 6.125459 6.710218 6.021028 10 C 4.340993 5.251276 6.710218 7.164447 6.539149 11 C 3.862292 4.580135 6.021030 6.539151 6.207819 12 C 2.524629 3.343540 4.692719 5.060322 4.765549 13 H 2.122471 1.088458 2.195347 3.494000 3.943005 14 H 3.118636 2.131654 1.110694 2.180220 2.917904 15 H 3.151705 2.920437 2.174526 1.106961 2.173032 16 H 3.467141 3.917093 3.490154 2.179798 1.104934 17 H 2.153560 3.311314 3.911294 3.479862 2.177781 18 H 2.708774 3.399958 4.592234 5.173630 4.412618 19 H 4.552560 5.462968 6.817135 7.289380 6.411924 20 H 4.512579 5.612057 6.988985 7.210802 6.420418 21 H 4.688737 5.410334 6.784037 7.194268 6.904987 22 H 2.673713 3.099838 4.334137 4.801029 4.846984 23 H 3.304970 2.147115 1.108099 2.176748 3.476815 24 H 3.918564 3.464827 2.179536 1.104712 2.179576 25 H 2.914743 3.143050 2.780339 2.172839 1.107252 26 H 2.136587 3.118919 3.581084 2.916695 2.181345 27 H 2.879699 3.901701 5.077474 5.113421 4.661380 28 H 4.164745 4.589223 6.046241 6.800798 6.649115 29 H 5.402112 6.234196 7.715015 8.237765 7.637482 30 H 4.414413 4.968196 6.412338 7.212151 6.680761 6 7 8 9 10 6 C 0.000000 7 C 2.524629 0.000000 8 C 3.343540 1.340350 0.000000 9 C 4.692720 2.501454 1.499556 0.000000 10 C 5.060321 2.866086 2.527195 1.536958 0.000000 11 C 4.765549 2.527207 2.862729 2.527641 1.534346 12 C 3.354547 1.506263 2.505444 2.990856 2.528978 13 H 3.501859 2.708773 3.399956 4.592233 5.173630 14 H 3.586754 4.414413 4.968197 6.412339 7.212152 15 H 2.782303 4.512582 5.612059 6.988988 7.210804 16 H 2.177350 4.688737 5.410333 6.784037 7.194267 17 H 1.108461 2.673712 3.099838 4.334136 4.801024 18 H 3.443248 2.122471 1.088458 2.195347 3.493999 19 H 5.131441 3.304970 2.147115 1.108099 2.176748 20 H 4.904040 3.151703 2.920436 2.174526 1.106961 21 H 5.447983 3.467140 3.917093 3.490154 2.179798 22 H 3.633305 2.153560 3.311314 3.911292 3.479862 23 H 3.907445 4.552560 5.462968 6.817136 7.289380 24 H 3.490508 5.402112 6.234195 7.715014 8.237765 25 H 2.173604 4.164742 4.589219 6.046237 6.800793 26 H 1.109745 2.879701 3.901703 5.077477 5.113422 27 H 3.198443 2.136588 3.118920 3.581086 2.916697 28 H 5.316531 2.914745 3.143052 2.780339 2.172839 29 H 6.164146 3.918565 3.464827 2.179536 1.104712 30 H 5.450671 3.118635 2.131653 1.110694 2.180221 11 12 13 14 15 11 C 0.000000 12 C 1.535826 0.000000 13 H 4.412620 3.443247 0.000000 14 H 6.680763 5.450671 2.613769 0.000000 15 H 6.420423 4.904044 3.820604 3.077481 0.000000 16 H 6.904989 5.447985 5.004338 3.882813 2.519499 17 H 4.846981 3.633303 4.210961 4.314056 3.832638 18 H 3.943007 3.501860 3.545349 4.631705 5.734035 19 H 3.476816 3.907447 5.468651 7.011570 7.642725 20 H 2.173032 2.782304 5.734033 7.535075 7.211320 21 H 1.104933 2.177350 5.271296 7.538669 6.926137 22 H 2.177781 1.108461 3.079122 5.200819 4.504206 23 H 6.411925 5.131439 2.453150 1.770957 2.422290 24 H 7.637484 6.164147 4.344131 2.429548 1.769968 25 H 6.649113 5.316529 4.131581 2.737033 3.088408 26 H 4.661381 3.198444 4.055748 4.375761 2.736029 27 H 2.181345 1.109745 4.242440 5.906921 4.831667 28 H 1.107252 2.173604 4.161934 6.638454 6.731530 29 H 2.179577 3.490508 6.042892 8.190318 8.274646 30 H 2.917903 3.586752 4.631703 6.609977 7.535076 16 17 18 19 20 16 H 0.000000 17 H 2.583895 0.000000 18 H 5.271294 3.079123 0.000000 19 H 7.090467 4.547506 2.453148 0.000000 20 H 6.926133 4.504198 3.820601 2.422292 0.000000 21 H 7.505435 5.562386 5.004338 4.324658 2.519499 22 H 5.562392 4.195939 4.210961 4.902452 3.832638 23 H 4.324657 4.902452 5.468652 7.606944 7.642723 24 H 2.498407 4.326525 6.042891 8.247190 8.274643 25 H 1.770243 2.425847 4.161930 6.320978 6.731523 26 H 2.433638 1.770043 4.242442 5.566308 4.831666 27 H 5.139073 3.396948 4.055750 4.302317 2.736031 28 H 7.458368 5.499384 4.131584 3.830893 3.088409 29 H 8.297302 5.883218 4.344131 2.587490 1.769968 30 H 7.538668 5.200819 2.613770 1.770957 3.077482 21 22 23 24 25 21 H 0.000000 22 H 2.583895 0.000000 23 H 7.090468 4.547505 0.000000 24 H 8.297303 5.883223 2.587490 0.000000 25 H 7.458365 5.499385 3.830893 2.518783 0.000000 26 H 5.139072 3.396952 4.302312 3.882486 3.079048 27 H 2.433636 1.770043 5.566303 6.203990 5.335720 28 H 1.770243 2.425845 6.320982 7.872558 7.024525 29 H 2.498407 4.326525 8.247191 9.311581 7.872554 30 H 3.882812 4.314051 7.011569 8.190316 6.638450 26 27 28 29 30 26 H 0.000000 27 H 2.734162 0.000000 28 H 5.335722 3.079048 0.000000 29 H 6.203990 3.882487 2.518784 0.000000 30 H 5.906922 4.375762 2.737031 2.429550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742359 0.014699 0.090543 2 6 0 1.429324 0.841538 0.891140 3 6 0 2.927303 0.900673 0.926214 4 6 0 3.575325 0.222210 -0.291159 5 6 0 2.894942 -1.119626 -0.592441 6 6 0 1.400661 -0.922709 -0.887583 7 6 0 -0.742359 -0.014699 0.090544 8 6 0 -1.429324 -0.841538 0.891140 9 6 0 -2.927303 -0.900673 0.926215 10 6 0 -3.575324 -0.222212 -0.291159 11 6 0 -2.894943 1.119626 -0.592442 12 6 0 -1.400661 0.922711 -0.887582 13 1 0 0.923954 1.512839 1.583018 14 1 0 3.279020 0.413502 1.860345 15 1 0 3.494944 0.886656 -1.172869 16 1 0 3.387232 -1.615411 -1.448436 17 1 0 0.883266 -1.902974 -0.879249 18 1 0 -0.923954 -1.512841 1.583017 19 1 0 -3.262581 -1.954985 0.988655 20 1 0 -3.494941 -0.886658 -1.172869 21 1 0 -3.387232 1.615408 -1.448438 22 1 0 -0.883268 1.902977 -0.879244 23 1 0 3.262581 1.954985 0.988652 24 1 0 4.655222 0.072746 -0.112636 25 1 0 3.015791 -1.800274 0.272499 26 1 0 1.265581 -0.516930 -1.911610 27 1 0 -1.265579 0.516935 -1.911609 28 1 0 -3.015794 1.800273 0.272498 29 1 0 -4.655222 -0.072750 -0.112639 30 1 0 -3.279019 -0.413501 1.860346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831454 0.4672377 0.4576052 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6995324166 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153916354533E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-08 -V/T= 0.9996 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 0.000022273 -0.000000181 -0.000022842 2 6 -0.000014380 0.000025364 -0.000007089 3 6 0.000013174 -0.000024319 -0.000024495 4 6 -0.000046286 -0.000009437 0.000012398 5 6 0.000009363 0.000030730 0.000016488 6 6 -0.000010804 -0.000016314 0.000022430 7 6 -0.000022429 0.000000016 -0.000022761 8 6 0.000014511 -0.000025212 -0.000007298 9 6 -0.000013092 0.000024255 -0.000024519 10 6 0.000046342 0.000009425 0.000012176 11 6 -0.000009248 -0.000030934 0.000016756 12 6 0.000010716 0.000016367 0.000022458 13 1 0.000008522 -0.000013307 0.000001777 14 1 -0.000000128 -0.000001095 0.000000986 15 1 0.000003999 -0.000003615 0.000003783 16 1 -0.000001891 0.000004830 -0.000001609 17 1 0.000008005 0.000005099 -0.000002032 18 1 -0.000008461 0.000013386 0.000001734 19 1 0.000005142 0.000000293 -0.000009375 20 1 -0.000003991 0.000003689 0.000003910 21 1 0.000001785 -0.000004763 -0.000001695 22 1 -0.000007973 -0.000005176 -0.000002024 23 1 -0.000005180 -0.000000181 -0.000009342 24 1 0.000002879 -0.000006037 0.000007488 25 1 -0.000000652 0.000004889 -0.000005200 26 1 0.000002374 0.000006187 0.000007300 27 1 -0.000002336 -0.000006223 0.000007320 28 1 0.000000603 -0.000004922 -0.000005260 29 1 -0.000002903 0.000006072 0.000007548 30 1 0.000000064 0.000001112 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046342 RMS 0.000013869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042115 RMS 0.000008348 Search for a local minimum. Step number 2 out of a maximum of 180 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 1 2 DE= -2.66D-07 DEPred=-2.50D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.65D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00382 0.00522 0.00547 0.00562 0.00862 Eigenvalues --- 0.01220 0.01224 0.01309 0.01600 0.01761 Eigenvalues --- 0.01762 0.02943 0.02975 0.03022 0.03079 Eigenvalues --- 0.04113 0.04129 0.04175 0.04300 0.04853 Eigenvalues --- 0.04855 0.05221 0.05231 0.05736 0.05738 Eigenvalues --- 0.05883 0.05901 0.07435 0.07442 0.08012 Eigenvalues --- 0.08012 0.08040 0.08045 0.09404 0.09410 Eigenvalues --- 0.09446 0.09461 0.09475 0.09534 0.11683 Eigenvalues --- 0.11818 0.12189 0.12196 0.15997 0.15999 Eigenvalues --- 0.18614 0.18665 0.19119 0.19168 0.22855 Eigenvalues --- 0.23150 0.24464 0.24993 0.27984 0.27986 Eigenvalues --- 0.28001 0.28081 0.28255 0.29659 0.31172 Eigenvalues --- 0.31188 0.31891 0.32094 0.32530 0.32562 Eigenvalues --- 0.32613 0.32629 0.32755 0.32798 0.32801 Eigenvalues --- 0.32857 0.32889 0.32915 0.32922 0.33045 Eigenvalues --- 0.33146 0.33149 0.33172 0.33633 0.34853 Eigenvalues --- 0.34986 0.37176 0.54988 0.55402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.14230490D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06525 -0.06525 Iteration 1 RMS(Cart)= 0.00116365 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53289 -0.00001 0.00000 -0.00002 -0.00001 2.53288 R2 2.84642 -0.00002 0.00000 -0.00008 -0.00008 2.84635 R3 2.80626 -0.00001 0.00001 0.00003 0.00004 2.80630 R4 2.83375 -0.00001 0.00001 -0.00001 0.00000 2.83375 R5 2.05689 -0.00001 -0.00001 -0.00006 -0.00006 2.05682 R6 2.90443 -0.00004 0.00001 -0.00011 -0.00010 2.90433 R7 2.09891 0.00000 0.00000 0.00002 0.00003 2.09894 R8 2.09400 0.00000 0.00000 -0.00001 -0.00002 2.09399 R9 2.89949 -0.00004 0.00001 -0.00011 -0.00011 2.89939 R10 2.09185 -0.00001 0.00000 -0.00003 -0.00003 2.09182 R11 2.08760 0.00000 0.00001 0.00004 0.00005 2.08765 R12 2.90229 -0.00001 0.00001 -0.00001 0.00000 2.90228 R13 2.08802 0.00000 0.00000 0.00001 0.00002 2.08804 R14 2.09240 -0.00001 0.00000 -0.00004 -0.00005 2.09236 R15 2.09469 -0.00001 -0.00001 -0.00007 -0.00008 2.09461 R16 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 R17 2.53290 -0.00001 0.00000 -0.00002 -0.00001 2.53288 R18 2.84642 -0.00002 0.00000 -0.00008 -0.00008 2.84635 R19 2.83375 -0.00001 0.00001 -0.00001 0.00000 2.83375 R20 2.05689 -0.00001 -0.00001 -0.00006 -0.00006 2.05682 R21 2.90443 -0.00004 0.00001 -0.00011 -0.00010 2.90433 R22 2.09400 0.00000 0.00000 -0.00002 -0.00002 2.09399 R23 2.09891 0.00000 0.00000 0.00002 0.00003 2.09894 R24 2.89949 -0.00004 0.00001 -0.00011 -0.00011 2.89939 R25 2.09185 -0.00001 0.00000 -0.00003 -0.00003 2.09182 R26 2.08760 0.00000 0.00001 0.00004 0.00005 2.08765 R27 2.90229 -0.00001 0.00001 -0.00001 -0.00001 2.90228 R28 2.08802 0.00000 0.00000 0.00001 0.00002 2.08804 R29 2.09240 -0.00001 0.00000 -0.00004 -0.00005 2.09236 R30 2.09469 -0.00001 -0.00001 -0.00007 -0.00008 2.09461 R31 2.09711 0.00000 0.00000 0.00000 0.00000 2.09711 A1 2.15051 0.00000 0.00000 0.00003 0.00003 2.15055 A2 2.12309 -0.00001 -0.00001 -0.00010 -0.00011 2.12297 A3 2.00936 0.00001 0.00001 0.00007 0.00008 2.00944 A4 2.15350 -0.00001 0.00000 -0.00003 -0.00003 2.15347 A5 2.12019 0.00001 0.00000 0.00004 0.00004 2.12023 A6 2.00934 0.00000 0.00000 -0.00001 -0.00001 2.00933 A7 1.96627 0.00000 0.00002 0.00012 0.00013 1.96641 A8 1.89516 0.00000 -0.00001 -0.00005 -0.00006 1.89510 A9 1.91887 0.00000 -0.00001 -0.00009 -0.00010 1.91877 A10 1.91667 0.00000 0.00001 0.00002 0.00003 1.91670 A11 1.91459 0.00000 0.00000 -0.00005 -0.00006 1.91453 A12 1.84848 0.00000 0.00000 0.00005 0.00005 1.84853 A13 1.93330 0.00001 0.00002 0.00014 0.00015 1.93345 A14 1.91273 0.00000 0.00000 0.00003 0.00003 1.91276 A15 1.92184 0.00000 0.00000 -0.00009 -0.00009 1.92175 A16 1.91381 0.00000 0.00000 0.00002 0.00002 1.91383 A17 1.92504 0.00000 0.00000 -0.00008 -0.00009 1.92496 A18 1.85554 0.00000 -0.00001 -0.00002 -0.00003 1.85551 A19 1.93590 0.00000 0.00001 0.00007 0.00008 1.93598 A20 1.92512 0.00000 0.00000 -0.00003 -0.00002 1.92510 A21 1.91326 0.00000 0.00000 0.00003 0.00003 1.91329 A22 1.91999 0.00000 0.00000 -0.00003 -0.00003 1.91996 A23 1.91253 0.00000 -0.00001 -0.00003 -0.00004 1.91249 A24 1.85533 0.00000 -0.00001 0.00000 -0.00001 1.85532 A25 1.96083 -0.00001 0.00000 -0.00003 -0.00003 1.96081 A26 1.91929 0.00001 0.00000 0.00006 0.00006 1.91935 A27 1.89490 0.00000 0.00000 -0.00006 -0.00006 1.89484 A28 1.91698 0.00000 -0.00001 -0.00005 -0.00006 1.91692 A29 1.92052 0.00000 0.00001 0.00003 0.00004 1.92056 A30 1.84781 0.00000 0.00000 0.00005 0.00005 1.84787 A31 2.12309 -0.00001 -0.00001 -0.00010 -0.00011 2.12297 A32 2.00936 0.00001 0.00001 0.00007 0.00008 2.00944 A33 2.15052 0.00000 0.00000 0.00003 0.00003 2.15055 A34 2.15350 -0.00001 0.00000 -0.00003 -0.00003 2.15347 A35 2.12019 0.00001 0.00000 0.00004 0.00004 2.12023 A36 2.00934 0.00000 0.00000 -0.00001 -0.00001 2.00933 A37 1.96627 0.00000 0.00002 0.00012 0.00013 1.96641 A38 1.91887 0.00000 -0.00001 -0.00009 -0.00010 1.91877 A39 1.89516 0.00000 -0.00001 -0.00005 -0.00006 1.89510 A40 1.91459 0.00000 0.00000 -0.00005 -0.00006 1.91453 A41 1.91667 0.00000 0.00001 0.00002 0.00003 1.91670 A42 1.84848 0.00000 0.00000 0.00005 0.00005 1.84853 A43 1.93330 0.00001 0.00002 0.00014 0.00015 1.93345 A44 1.91273 0.00000 0.00000 0.00003 0.00003 1.91276 A45 1.92184 0.00000 0.00000 -0.00009 -0.00009 1.92175 A46 1.91381 0.00000 0.00000 0.00002 0.00002 1.91383 A47 1.92504 0.00000 0.00000 -0.00008 -0.00009 1.92496 A48 1.85554 0.00000 -0.00001 -0.00002 -0.00003 1.85551 A49 1.93590 0.00000 0.00001 0.00007 0.00008 1.93598 A50 1.92512 0.00000 0.00000 -0.00003 -0.00002 1.92510 A51 1.91326 0.00000 0.00000 0.00003 0.00003 1.91329 A52 1.91999 0.00000 0.00000 -0.00003 -0.00003 1.91996 A53 1.91253 0.00000 -0.00001 -0.00003 -0.00004 1.91249 A54 1.85534 0.00000 -0.00001 0.00000 -0.00001 1.85532 A55 1.96084 -0.00001 0.00000 -0.00003 -0.00003 1.96081 A56 1.91929 0.00001 0.00000 0.00006 0.00006 1.91935 A57 1.89490 0.00000 0.00000 -0.00006 -0.00006 1.89484 A58 1.91698 0.00000 -0.00001 -0.00005 -0.00006 1.91692 A59 1.92052 0.00000 0.00001 0.00003 0.00004 1.92056 A60 1.84781 0.00000 0.00000 0.00005 0.00005 1.84787 D1 -0.02746 0.00000 -0.00002 -0.00010 -0.00012 -0.02758 D2 3.13383 0.00000 -0.00006 0.00010 0.00003 3.13386 D3 3.13814 -0.00001 0.00004 -0.00027 -0.00023 3.13791 D4 0.01624 0.00000 0.00000 -0.00008 -0.00008 0.01616 D5 0.28470 0.00000 0.00005 0.00029 0.00034 0.28503 D6 2.42556 0.00000 0.00003 0.00025 0.00029 2.42585 D7 -1.84342 0.00000 0.00003 0.00032 0.00035 -1.84308 D8 -2.87947 0.00000 -0.00001 0.00045 0.00044 -2.87903 D9 -0.73861 0.00000 -0.00003 0.00041 0.00039 -0.73822 D10 1.27559 0.00001 -0.00003 0.00048 0.00045 1.27604 D11 -1.58626 -0.00001 -0.00013 -0.00134 -0.00147 -1.58774 D12 1.57751 -0.00001 -0.00007 -0.00150 -0.00158 1.57594 D13 1.57751 -0.00001 -0.00007 -0.00150 -0.00157 1.57594 D14 -1.54190 -0.00002 -0.00002 -0.00166 -0.00168 -1.54357 D15 0.27622 0.00000 -0.00004 -0.00032 -0.00035 0.27587 D16 -1.85077 0.00000 -0.00005 -0.00039 -0.00044 -1.85121 D17 2.41750 0.00000 -0.00004 -0.00037 -0.00041 2.41709 D18 -2.88392 -0.00001 0.00000 -0.00050 -0.00050 -2.88442 D19 1.27228 0.00000 -0.00001 -0.00057 -0.00058 1.27169 D20 -0.74264 -0.00001 0.00000 -0.00056 -0.00055 -0.74319 D21 -0.77130 0.00000 0.00007 0.00049 0.00055 -0.77075 D22 1.34260 0.00000 0.00007 0.00062 0.00069 1.34329 D23 -2.90540 0.00000 0.00006 0.00056 0.00062 -2.90478 D24 1.34348 0.00000 0.00007 0.00052 0.00059 1.34406 D25 -2.82581 0.00000 0.00007 0.00065 0.00073 -2.82508 D26 -0.79062 0.00000 0.00006 0.00059 0.00065 -0.78997 D27 -2.91498 0.00000 0.00007 0.00056 0.00063 -2.91435 D28 -0.80108 0.00000 0.00008 0.00070 0.00077 -0.80031 D29 1.23411 0.00000 0.00006 0.00064 0.00070 1.23481 D30 1.04120 0.00000 -0.00005 -0.00031 -0.00036 1.04085 D31 -3.11029 0.00000 -0.00004 -0.00032 -0.00036 -3.11065 D32 -1.07313 0.00000 -0.00004 -0.00033 -0.00037 -1.07350 D33 -1.07206 0.00000 -0.00005 -0.00045 -0.00050 -1.07256 D34 1.05964 0.00000 -0.00005 -0.00046 -0.00051 1.05913 D35 3.09680 0.00000 -0.00005 -0.00047 -0.00052 3.09629 D36 -3.10976 0.00000 -0.00004 -0.00038 -0.00043 -3.11018 D37 -0.97806 0.00000 -0.00003 -0.00040 -0.00043 -0.97849 D38 1.05910 0.00000 -0.00004 -0.00041 -0.00044 1.05866 D39 -0.78075 0.00000 -0.00001 -0.00007 -0.00008 -0.78083 D40 -2.92292 0.00000 0.00000 -0.00010 -0.00010 -2.92302 D41 1.33273 0.00000 0.00000 -0.00015 -0.00015 1.33258 D42 -2.91543 0.00000 -0.00002 -0.00006 -0.00008 -2.91551 D43 1.22558 0.00000 -0.00001 -0.00009 -0.00010 1.22549 D44 -0.80195 0.00000 -0.00001 -0.00014 -0.00015 -0.80210 D45 1.33400 0.00000 -0.00001 -0.00002 -0.00002 1.33398 D46 -0.80817 0.00000 0.00000 -0.00004 -0.00004 -0.80820 D47 -2.83570 0.00000 0.00000 -0.00009 -0.00009 -2.83579 D48 3.13815 -0.00001 0.00004 -0.00027 -0.00023 3.13791 D49 0.01624 0.00000 0.00000 -0.00008 -0.00008 0.01616 D50 -0.02746 0.00000 -0.00002 -0.00010 -0.00012 -0.02758 D51 3.13383 0.00000 -0.00006 0.00010 0.00003 3.13386 D52 -2.87947 0.00000 -0.00001 0.00045 0.00044 -2.87904 D53 -0.73861 0.00000 -0.00003 0.00041 0.00039 -0.73822 D54 1.27559 0.00001 -0.00003 0.00048 0.00045 1.27604 D55 0.28469 0.00000 0.00005 0.00029 0.00034 0.28503 D56 2.42556 0.00000 0.00003 0.00025 0.00029 2.42585 D57 -1.84343 0.00000 0.00003 0.00032 0.00035 -1.84308 D58 0.27623 0.00000 -0.00004 -0.00032 -0.00036 0.27587 D59 2.41751 0.00000 -0.00004 -0.00037 -0.00041 2.41710 D60 -1.85077 0.00000 -0.00005 -0.00039 -0.00044 -1.85120 D61 -2.88391 -0.00001 0.00000 -0.00050 -0.00050 -2.88441 D62 -0.74263 -0.00001 0.00000 -0.00056 -0.00055 -0.74319 D63 1.27228 0.00000 -0.00001 -0.00057 -0.00058 1.27170 D64 -0.77130 0.00000 0.00007 0.00049 0.00055 -0.77075 D65 1.34260 0.00000 0.00007 0.00062 0.00070 1.34329 D66 -2.90540 0.00000 0.00006 0.00056 0.00062 -2.90478 D67 -2.91498 0.00000 0.00007 0.00056 0.00063 -2.91435 D68 -0.80108 0.00000 0.00008 0.00070 0.00077 -0.80031 D69 1.23411 0.00000 0.00006 0.00064 0.00070 1.23481 D70 1.34347 0.00000 0.00007 0.00052 0.00059 1.34406 D71 -2.82581 0.00000 0.00007 0.00065 0.00073 -2.82509 D72 -0.79063 0.00000 0.00006 0.00059 0.00066 -0.78997 D73 1.04120 0.00000 -0.00005 -0.00031 -0.00035 1.04085 D74 -3.11029 0.00000 -0.00004 -0.00032 -0.00036 -3.11065 D75 -1.07313 0.00000 -0.00004 -0.00033 -0.00037 -1.07350 D76 -1.07206 0.00000 -0.00005 -0.00044 -0.00050 -1.07256 D77 1.05964 0.00000 -0.00005 -0.00046 -0.00051 1.05913 D78 3.09680 0.00000 -0.00005 -0.00047 -0.00052 3.09629 D79 -3.10976 0.00000 -0.00004 -0.00039 -0.00043 -3.11018 D80 -0.97806 0.00000 -0.00003 -0.00040 -0.00043 -0.97849 D81 1.05910 0.00000 -0.00004 -0.00041 -0.00044 1.05866 D82 -0.78075 0.00000 -0.00001 -0.00007 -0.00008 -0.78083 D83 -2.92292 0.00000 0.00000 -0.00010 -0.00010 -2.92301 D84 1.33274 0.00000 0.00000 -0.00015 -0.00015 1.33258 D85 -2.91543 0.00000 -0.00002 -0.00006 -0.00008 -2.91551 D86 1.22559 0.00000 -0.00001 -0.00009 -0.00010 1.22549 D87 -0.80195 0.00000 -0.00001 -0.00014 -0.00015 -0.80210 D88 1.33401 0.00000 -0.00001 -0.00002 -0.00002 1.33398 D89 -0.80816 0.00000 0.00000 -0.00004 -0.00004 -0.80820 D90 -2.83570 0.00000 0.00000 -0.00010 -0.00009 -2.83579 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-8.503666D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742367 0.014802 0.090059 2 6 0 1.429073 0.842374 0.890107 3 6 0 2.927039 0.901621 0.925451 4 6 0 3.575534 0.221788 -0.290838 5 6 0 2.895062 -1.120104 -0.591387 6 6 0 1.400907 -0.923272 -0.887207 7 6 0 -0.742367 -0.014801 0.090059 8 6 0 -1.429073 -0.842374 0.890107 9 6 0 -2.927038 -0.901621 0.925452 10 6 0 -3.575533 -0.221789 -0.290838 11 6 0 -2.895063 1.120104 -0.591387 12 6 0 -1.400907 0.923274 -0.887206 13 1 0 0.923545 1.514119 1.581385 14 1 0 3.278501 0.415654 1.860323 15 1 0 3.496031 0.885435 -1.173209 16 1 0 3.387586 -1.616561 -1.446868 17 1 0 0.883513 -1.903488 -0.878427 18 1 0 -0.923544 -1.514120 1.581385 19 1 0 -3.262147 -1.956051 0.986636 20 1 0 -3.496028 -0.885437 -1.173209 21 1 0 -3.387586 1.616559 -1.446869 22 1 0 -0.883514 1.903490 -0.878423 23 1 0 3.262147 1.956052 0.986634 24 1 0 4.655279 0.072124 -0.111410 25 1 0 3.015493 -1.800166 0.274040 26 1 0 1.266197 -0.518083 -1.911515 27 1 0 -1.266195 0.518086 -1.911514 28 1 0 -3.015495 1.800166 0.274040 29 1 0 -4.655279 -0.072127 -0.111412 30 1 0 -3.278501 -0.415653 1.860322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340342 0.000000 3 C 2.501423 1.499554 0.000000 4 C 2.866140 2.527261 1.536905 0.000000 5 C 2.527147 2.862738 2.527686 1.534290 0.000000 6 C 1.506222 2.505423 2.990827 2.528996 1.535823 7 C 1.485030 2.467788 3.873274 4.341120 3.862247 8 C 2.467789 3.317736 4.692385 5.251015 4.579312 9 C 3.873274 4.692385 6.125513 6.710056 6.020414 10 C 4.341120 5.251015 6.710056 7.164811 6.539564 11 C 3.862248 4.579313 6.020415 6.539566 6.208387 12 C 2.524677 3.342779 4.692261 5.060899 4.766366 13 H 2.122459 1.088424 2.195311 3.494050 3.942962 14 H 3.118733 2.131617 1.110709 2.180207 2.918298 15 H 3.152223 2.920864 2.174486 1.106945 2.172986 16 H 3.467083 3.917089 3.490164 2.179738 1.104942 17 H 2.153537 3.311360 3.911344 3.479804 2.177708 18 H 2.708675 3.400844 4.592717 5.173036 4.411116 19 H 4.552389 5.463336 6.817335 7.288950 6.410942 20 H 4.513344 5.612417 6.989546 7.211901 6.421808 21 H 4.688741 5.409346 6.783327 7.194917 6.906001 22 H 2.673685 3.098665 4.333361 4.801717 4.847901 23 H 3.304782 2.147034 1.108090 2.176652 3.476728 24 H 3.918514 3.464784 2.179441 1.104737 2.179484 25 H 2.914628 3.143133 2.780615 2.172794 1.107227 26 H 2.136506 3.118727 3.580829 2.916683 2.181369 27 H 2.879915 3.901117 5.077271 5.114364 4.662881 28 H 4.164482 4.588147 6.045282 6.800884 6.649183 29 H 5.402105 6.233674 7.714585 8.238013 7.637819 30 H 4.414352 4.968420 6.412325 7.211907 6.679821 6 7 8 9 10 6 C 0.000000 7 C 2.524677 0.000000 8 C 3.342780 1.340343 0.000000 9 C 4.692261 2.501423 1.499553 0.000000 10 C 5.060898 2.866139 2.527261 1.536905 0.000000 11 C 4.766366 2.527147 2.862738 2.527686 1.534290 12 C 3.355576 1.506222 2.505423 2.990827 2.528996 13 H 3.501814 2.708674 3.400843 4.592716 5.173036 14 H 3.587061 4.414353 4.968421 6.412326 7.211908 15 H 2.782583 4.513346 5.612419 6.989547 7.211903 16 H 2.177330 4.688741 5.409346 6.783326 7.194916 17 H 1.108421 2.673685 3.098666 4.333361 4.801714 18 H 3.441819 2.122460 1.088424 2.195311 3.494049 19 H 5.130496 3.304783 2.147034 1.108090 2.176652 20 H 4.905426 3.152222 2.920862 2.174486 1.106945 21 H 5.449186 3.467083 3.917089 3.490164 2.179738 22 H 3.634452 2.153537 3.311359 3.911343 3.479804 23 H 3.907173 4.552388 5.463336 6.817335 7.288950 24 H 3.490504 5.402105 6.233673 7.714584 8.238013 25 H 2.173552 4.164480 4.588144 6.045279 6.800881 26 H 1.109744 2.879917 3.901119 5.077273 5.114365 27 H 3.200024 2.136507 3.118728 3.580831 2.916685 28 H 5.316974 2.914629 3.143134 2.780614 2.172794 29 H 6.164714 3.918515 3.464784 2.179441 1.104737 30 H 5.450087 3.118732 2.131617 1.110709 2.180207 11 12 13 14 15 11 C 0.000000 12 C 1.535823 0.000000 13 H 4.411117 3.441819 0.000000 14 H 6.679822 5.450087 2.613475 0.000000 15 H 6.421812 4.905429 3.821089 3.077390 0.000000 16 H 6.906001 5.449187 5.004296 3.883208 2.519253 17 H 4.847899 3.634450 4.210976 4.314527 3.832785 18 H 3.942963 3.501814 3.547108 4.632389 5.733960 19 H 3.476728 3.907174 5.469536 7.012017 7.642770 20 H 2.172986 2.782583 5.733959 7.535875 7.212828 21 H 1.104942 2.177329 5.269409 7.537666 6.927743 22 H 2.177708 1.108420 3.076968 5.199688 4.505969 23 H 6.410943 5.130495 2.453180 1.770995 2.421950 24 H 7.637821 6.164715 4.344048 2.429251 1.769958 25 H 6.649181 5.316973 4.131572 2.737760 3.088350 26 H 4.662882 3.200025 4.055565 4.375842 2.736260 27 H 2.181369 1.109744 4.241155 5.906904 4.833098 28 H 1.107227 2.173552 4.160170 6.636834 6.732848 29 H 2.179485 3.490504 6.041938 8.189661 8.275760 30 H 2.918296 3.587059 4.632387 6.609489 7.535876 16 17 18 19 20 16 H 0.000000 17 H 2.583763 0.000000 18 H 5.269407 3.076969 0.000000 19 H 7.089156 4.546176 2.453179 0.000000 20 H 6.927740 4.505963 3.821087 2.421951 0.000000 21 H 7.507065 5.563825 5.004296 4.324491 2.519253 22 H 5.563828 4.197078 4.210976 4.902284 3.832785 23 H 4.324491 4.902285 5.469537 7.607296 7.642769 24 H 2.498430 4.326382 6.041937 8.246504 8.275757 25 H 1.770223 2.425736 4.160167 6.319877 6.732843 26 H 2.433689 1.770046 4.241156 5.565332 4.833098 27 H 5.141040 3.398902 4.055566 4.301680 2.736262 28 H 7.458887 5.499772 4.131574 3.831161 3.088350 29 H 8.297976 5.883912 4.344048 2.587605 1.769958 30 H 7.537665 5.199688 2.613476 1.770994 3.077390 21 22 23 24 25 21 H 0.000000 22 H 2.583764 0.000000 23 H 7.089157 4.546175 0.000000 24 H 8.297977 5.883914 2.587605 0.000000 25 H 7.458885 5.499773 3.831162 2.518520 0.000000 26 H 5.141040 3.398904 4.301677 3.882603 3.079030 27 H 2.433688 1.770046 5.565329 6.205088 5.337021 28 H 1.770223 2.425735 6.319880 7.872451 7.023903 29 H 2.498430 4.326382 8.246505 9.311676 7.872448 30 H 3.883207 4.314523 7.012017 8.189659 6.636831 26 27 28 29 30 26 H 0.000000 27 H 2.736175 0.000000 28 H 5.337023 3.079030 0.000000 29 H 6.205089 3.882604 2.518520 0.000000 30 H 5.906905 4.375842 2.737758 2.429252 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742367 0.014816 0.090101 2 6 0 1.429056 0.842402 0.890150 3 6 0 2.927021 0.901679 0.925494 4 6 0 3.575529 0.221859 -0.290795 5 6 0 2.895084 -1.120047 -0.591344 6 6 0 1.400925 -0.923244 -0.887164 7 6 0 -0.742367 -0.014816 0.090102 8 6 0 -1.429056 -0.842402 0.890150 9 6 0 -2.927021 -0.901679 0.925495 10 6 0 -3.575529 -0.221860 -0.290795 11 6 0 -2.895085 1.120046 -0.591344 12 6 0 -1.400925 0.923246 -0.887163 13 1 0 0.923515 1.514138 1.581428 14 1 0 3.278493 0.415719 1.860365 15 1 0 3.496014 0.885504 -1.173166 16 1 0 3.387618 -1.616494 -1.446825 17 1 0 0.883551 -1.903470 -0.878384 18 1 0 -0.923514 -1.514138 1.581428 19 1 0 -3.262108 -1.956116 0.986679 20 1 0 -3.496011 -0.885506 -1.173166 21 1 0 -3.387618 1.616492 -1.446826 22 1 0 -0.883552 1.903472 -0.878380 23 1 0 3.262108 1.956116 0.986677 24 1 0 4.655278 0.072216 -0.111367 25 1 0 3.015528 -1.800107 0.274083 26 1 0 1.266207 -0.518058 -1.911472 27 1 0 -1.266205 0.518061 -1.911472 28 1 0 -3.015531 1.800106 0.274082 29 1 0 -4.655278 -0.072219 -0.111369 30 1 0 -3.278492 -0.415718 1.860365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2832455 0.4672968 0.4575340 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6999094488 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153917653356E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 0.9996 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 -0.000009211 0.000008623 -0.000012188 2 6 0.000004155 0.000010215 -0.000012648 3 6 -0.000001558 -0.000011094 0.000002517 4 6 -0.000009148 -0.000004290 0.000003806 5 6 -0.000001522 0.000009035 0.000000643 6 6 0.000001736 -0.000005891 0.000013447 7 6 0.000009030 -0.000008809 -0.000011996 8 6 -0.000003860 -0.000010002 -0.000012955 9 6 0.000001449 0.000011184 0.000002472 10 6 0.000009126 0.000004362 0.000003858 11 6 0.000001444 -0.000009027 0.000000567 12 6 -0.000001662 0.000005775 0.000013520 13 1 -0.000000266 -0.000001611 0.000009801 14 1 0.000000964 0.000001567 -0.000004495 15 1 -0.000000446 0.000001798 -0.000004014 16 1 -0.000001223 0.000003271 -0.000001526 17 1 -0.000006212 -0.000010659 -0.000005355 18 1 0.000000295 0.000001645 0.000009801 19 1 -0.000002617 -0.000008245 -0.000001888 20 1 0.000000440 -0.000001815 -0.000004031 21 1 0.000001225 -0.000003284 -0.000001486 22 1 0.000006218 0.000010692 -0.000005372 23 1 0.000002571 0.000008101 -0.000001887 24 1 0.000002225 -0.000002610 0.000002117 25 1 0.000002440 -0.000002733 0.000007468 26 1 0.000003986 0.000002717 0.000002322 27 1 -0.000003995 -0.000002717 0.000002339 28 1 -0.000002455 0.000002733 0.000007489 29 1 -0.000002117 0.000002594 0.000002121 30 1 -0.000001012 -0.000001526 -0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013520 RMS 0.000006090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014134 RMS 0.000003465 Search for a local minimum. Step number 3 out of a maximum of 180 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 1 2 3 DE= -1.30D-07 DEPred=-8.50D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00170 0.00522 0.00562 0.00564 0.00785 Eigenvalues --- 0.01220 0.01234 0.01309 0.01536 0.01761 Eigenvalues --- 0.01762 0.02943 0.03022 0.03067 0.03088 Eigenvalues --- 0.04113 0.04124 0.04174 0.04302 0.04852 Eigenvalues --- 0.04855 0.05230 0.05240 0.05736 0.05739 Eigenvalues --- 0.05900 0.05913 0.07443 0.07498 0.08013 Eigenvalues --- 0.08013 0.08041 0.08102 0.09403 0.09410 Eigenvalues --- 0.09447 0.09465 0.09476 0.09626 0.11818 Eigenvalues --- 0.11955 0.12196 0.12209 0.15980 0.15997 Eigenvalues --- 0.18666 0.18695 0.19121 0.19227 0.23125 Eigenvalues --- 0.23149 0.24980 0.24993 0.27987 0.28000 Eigenvalues --- 0.28041 0.28081 0.28255 0.29748 0.31172 Eigenvalues --- 0.31399 0.31891 0.32514 0.32530 0.32584 Eigenvalues --- 0.32629 0.32711 0.32755 0.32801 0.32851 Eigenvalues --- 0.32889 0.32910 0.32922 0.32942 0.33139 Eigenvalues --- 0.33146 0.33172 0.33550 0.34508 0.34986 Eigenvalues --- 0.36416 0.37556 0.54989 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.18029410D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08669 -1.01094 -0.07575 Iteration 1 RMS(Cart)= 0.00267343 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53288 0.00001 -0.00001 0.00004 0.00002 2.53290 R2 2.84635 0.00000 -0.00008 0.00002 -0.00007 2.84628 R3 2.80630 -0.00001 0.00006 -0.00001 0.00005 2.80635 R4 2.83375 0.00000 0.00000 0.00004 0.00004 2.83378 R5 2.05682 0.00001 -0.00008 0.00002 -0.00006 2.05677 R6 2.90433 -0.00001 -0.00010 0.00004 -0.00006 2.90427 R7 2.09894 0.00000 0.00003 -0.00001 0.00003 2.09896 R8 2.09399 0.00001 -0.00002 0.00005 0.00003 2.09401 R9 2.89939 -0.00001 -0.00010 0.00003 -0.00008 2.89931 R10 2.09182 0.00000 -0.00003 0.00002 -0.00001 2.09181 R11 2.08765 0.00000 0.00006 0.00004 0.00010 2.08775 R12 2.90228 0.00000 0.00001 0.00002 0.00003 2.90231 R13 2.08804 0.00000 0.00002 0.00001 0.00003 2.08807 R14 2.09236 0.00001 -0.00006 0.00004 -0.00002 2.09234 R15 2.09461 0.00001 -0.00009 0.00005 -0.00005 2.09456 R16 2.09711 0.00000 0.00000 0.00001 0.00001 2.09712 R17 2.53288 0.00001 -0.00001 0.00004 0.00002 2.53290 R18 2.84635 0.00000 -0.00008 0.00002 -0.00007 2.84628 R19 2.83375 0.00000 0.00000 0.00004 0.00004 2.83378 R20 2.05682 0.00001 -0.00008 0.00002 -0.00006 2.05677 R21 2.90433 -0.00001 -0.00010 0.00004 -0.00006 2.90427 R22 2.09399 0.00001 -0.00002 0.00005 0.00003 2.09401 R23 2.09894 0.00000 0.00003 -0.00001 0.00003 2.09896 R24 2.89939 -0.00001 -0.00010 0.00003 -0.00008 2.89931 R25 2.09182 0.00000 -0.00004 0.00002 -0.00001 2.09181 R26 2.08765 0.00000 0.00006 0.00004 0.00010 2.08775 R27 2.90228 0.00000 0.00000 0.00002 0.00003 2.90231 R28 2.08804 0.00000 0.00002 0.00001 0.00004 2.08807 R29 2.09236 0.00001 -0.00006 0.00004 -0.00002 2.09234 R30 2.09461 0.00001 -0.00010 0.00005 -0.00005 2.09456 R31 2.09711 0.00000 0.00000 0.00001 0.00001 2.09712 A1 2.15055 0.00000 0.00004 0.00000 0.00003 2.15058 A2 2.12297 0.00000 -0.00013 -0.00001 -0.00015 2.12282 A3 2.00944 0.00000 0.00010 0.00002 0.00012 2.00956 A4 2.15347 0.00000 -0.00004 0.00001 -0.00002 2.15345 A5 2.12023 0.00000 0.00005 0.00001 0.00006 2.12029 A6 2.00933 0.00000 -0.00001 -0.00003 -0.00004 2.00929 A7 1.96641 0.00000 0.00016 0.00004 0.00021 1.96661 A8 1.89510 0.00000 -0.00008 -0.00002 -0.00009 1.89500 A9 1.91877 0.00000 -0.00012 0.00000 -0.00012 1.91865 A10 1.91670 0.00000 0.00004 -0.00003 0.00001 1.91672 A11 1.91453 0.00000 -0.00007 0.00000 -0.00006 1.91447 A12 1.84853 0.00000 0.00005 0.00000 0.00005 1.84858 A13 1.93345 0.00000 0.00019 0.00004 0.00022 1.93367 A14 1.91276 0.00000 0.00002 0.00001 0.00003 1.91279 A15 1.92175 0.00000 -0.00010 -0.00001 -0.00011 1.92164 A16 1.91383 0.00000 0.00002 -0.00002 0.00000 1.91384 A17 1.92496 0.00000 -0.00009 -0.00002 -0.00011 1.92485 A18 1.85551 0.00000 -0.00004 -0.00001 -0.00005 1.85546 A19 1.93598 0.00000 0.00009 -0.00002 0.00007 1.93605 A20 1.92510 0.00000 -0.00002 -0.00002 -0.00004 1.92505 A21 1.91329 0.00000 0.00004 0.00002 0.00006 1.91334 A22 1.91996 0.00000 -0.00004 -0.00003 -0.00007 1.91989 A23 1.91249 0.00000 -0.00006 0.00004 -0.00002 1.91247 A24 1.85532 0.00000 -0.00002 0.00002 0.00000 1.85533 A25 1.96081 0.00000 -0.00003 -0.00005 -0.00008 1.96073 A26 1.91935 0.00000 0.00006 0.00008 0.00014 1.91949 A27 1.89484 0.00000 -0.00007 -0.00002 -0.00009 1.89475 A28 1.91692 0.00000 -0.00007 0.00005 -0.00002 1.91691 A29 1.92056 0.00000 0.00005 -0.00005 0.00000 1.92056 A30 1.84787 0.00000 0.00006 -0.00001 0.00006 1.84792 A31 2.12297 0.00000 -0.00014 -0.00001 -0.00015 2.12282 A32 2.00944 0.00000 0.00010 0.00002 0.00012 2.00956 A33 2.15055 0.00000 0.00004 0.00000 0.00003 2.15058 A34 2.15347 0.00000 -0.00004 0.00001 -0.00002 2.15345 A35 2.12023 0.00000 0.00005 0.00001 0.00006 2.12029 A36 2.00933 0.00000 -0.00001 -0.00003 -0.00004 2.00929 A37 1.96641 0.00000 0.00016 0.00004 0.00021 1.96661 A38 1.91877 0.00000 -0.00012 0.00000 -0.00012 1.91865 A39 1.89510 0.00000 -0.00008 -0.00002 -0.00009 1.89500 A40 1.91453 0.00000 -0.00007 0.00000 -0.00006 1.91447 A41 1.91670 0.00000 0.00004 -0.00003 0.00001 1.91672 A42 1.84853 0.00000 0.00005 0.00000 0.00005 1.84858 A43 1.93345 0.00000 0.00019 0.00004 0.00022 1.93367 A44 1.91276 0.00000 0.00002 0.00001 0.00003 1.91279 A45 1.92175 0.00000 -0.00010 -0.00001 -0.00011 1.92164 A46 1.91383 0.00000 0.00002 -0.00002 0.00000 1.91384 A47 1.92496 0.00000 -0.00009 -0.00002 -0.00011 1.92485 A48 1.85551 0.00000 -0.00004 -0.00001 -0.00005 1.85546 A49 1.93598 0.00000 0.00009 -0.00002 0.00007 1.93605 A50 1.92510 0.00000 -0.00002 -0.00002 -0.00004 1.92505 A51 1.91329 0.00000 0.00004 0.00002 0.00006 1.91334 A52 1.91996 0.00000 -0.00004 -0.00003 -0.00007 1.91989 A53 1.91249 0.00000 -0.00006 0.00004 -0.00002 1.91247 A54 1.85532 0.00000 -0.00002 0.00002 0.00000 1.85533 A55 1.96081 0.00000 -0.00003 -0.00005 -0.00008 1.96073 A56 1.91935 0.00000 0.00006 0.00008 0.00014 1.91949 A57 1.89484 0.00000 -0.00007 -0.00002 -0.00009 1.89475 A58 1.91692 0.00000 -0.00007 0.00005 -0.00002 1.91691 A59 1.92056 0.00000 0.00005 -0.00005 0.00000 1.92056 A60 1.84787 0.00000 0.00006 -0.00001 0.00006 1.84792 D1 -0.02758 0.00000 -0.00016 0.00010 -0.00006 -0.02764 D2 3.13386 0.00000 -0.00004 0.00014 0.00009 3.13395 D3 3.13791 0.00000 -0.00021 -0.00001 -0.00022 3.13769 D4 0.01616 0.00000 -0.00009 0.00002 -0.00007 0.01610 D5 0.28503 0.00000 0.00042 0.00022 0.00064 0.28567 D6 2.42585 0.00000 0.00035 0.00031 0.00066 2.42651 D7 -1.84308 0.00000 0.00042 0.00033 0.00075 -1.84232 D8 -2.87903 0.00000 0.00046 0.00033 0.00079 -2.87825 D9 -0.73822 0.00000 0.00039 0.00042 0.00081 -0.73741 D10 1.27604 0.00001 0.00046 0.00044 0.00090 1.27694 D11 -1.58774 -0.00001 -0.00176 -0.00191 -0.00367 -1.59140 D12 1.57594 -0.00001 -0.00180 -0.00202 -0.00381 1.57212 D13 1.57594 -0.00001 -0.00180 -0.00202 -0.00381 1.57212 D14 -1.54357 -0.00001 -0.00184 -0.00212 -0.00396 -1.54753 D15 0.27587 0.00000 -0.00043 -0.00038 -0.00080 0.27507 D16 -1.85121 0.00000 -0.00053 -0.00036 -0.00089 -1.85210 D17 2.41709 0.00000 -0.00049 -0.00034 -0.00083 2.41626 D18 -2.88442 0.00000 -0.00054 -0.00041 -0.00094 -2.88536 D19 1.27169 0.00000 -0.00064 -0.00039 -0.00103 1.27066 D20 -0.74319 0.00000 -0.00060 -0.00037 -0.00097 -0.74416 D21 -0.77075 0.00000 0.00068 0.00031 0.00099 -0.76975 D22 1.34329 0.00000 0.00084 0.00032 0.00116 1.34446 D23 -2.90478 0.00000 0.00074 0.00031 0.00106 -2.90372 D24 1.34406 0.00000 0.00072 0.00030 0.00102 1.34508 D25 -2.82508 0.00000 0.00088 0.00031 0.00119 -2.82389 D26 -0.78997 0.00000 0.00078 0.00030 0.00108 -0.78888 D27 -2.91435 0.00000 0.00077 0.00028 0.00105 -2.91329 D28 -0.80031 0.00000 0.00093 0.00029 0.00122 -0.79908 D29 1.23481 0.00000 0.00083 0.00028 0.00112 1.23592 D30 1.04085 0.00000 -0.00044 -0.00001 -0.00045 1.04039 D31 -3.11065 0.00000 -0.00044 -0.00008 -0.00052 -3.11117 D32 -1.07350 0.00000 -0.00045 -0.00005 -0.00051 -1.07401 D33 -1.07256 0.00000 -0.00061 -0.00003 -0.00064 -1.07320 D34 1.05913 0.00000 -0.00060 -0.00011 -0.00071 1.05842 D35 3.09629 0.00000 -0.00062 -0.00008 -0.00070 3.09559 D36 -3.11018 0.00000 -0.00051 0.00000 -0.00051 -3.11070 D37 -0.97849 0.00000 -0.00051 -0.00007 -0.00059 -0.97908 D38 1.05866 0.00000 -0.00052 -0.00005 -0.00057 1.05809 D39 -0.78083 0.00000 -0.00010 -0.00025 -0.00035 -0.78118 D40 -2.92302 0.00000 -0.00010 -0.00035 -0.00046 -2.92348 D41 1.33258 0.00000 -0.00017 -0.00035 -0.00052 1.33207 D42 -2.91551 0.00000 -0.00011 -0.00018 -0.00029 -2.91580 D43 1.22549 0.00000 -0.00011 -0.00029 -0.00040 1.22508 D44 -0.80210 0.00000 -0.00018 -0.00028 -0.00046 -0.80256 D45 1.33398 0.00000 -0.00003 -0.00021 -0.00024 1.33374 D46 -0.80820 0.00000 -0.00004 -0.00032 -0.00036 -0.80856 D47 -2.83579 0.00000 -0.00010 -0.00031 -0.00041 -2.83621 D48 3.13791 0.00000 -0.00021 -0.00001 -0.00022 3.13769 D49 0.01616 0.00000 -0.00009 0.00002 -0.00007 0.01610 D50 -0.02758 0.00000 -0.00016 0.00010 -0.00006 -0.02764 D51 3.13386 0.00000 -0.00004 0.00014 0.00009 3.13395 D52 -2.87904 0.00000 0.00046 0.00033 0.00079 -2.87825 D53 -0.73822 0.00000 0.00039 0.00042 0.00081 -0.73741 D54 1.27604 0.00001 0.00046 0.00044 0.00090 1.27694 D55 0.28503 0.00000 0.00042 0.00022 0.00064 0.28567 D56 2.42585 0.00000 0.00035 0.00031 0.00066 2.42651 D57 -1.84308 0.00000 0.00042 0.00033 0.00076 -1.84232 D58 0.27587 0.00000 -0.00043 -0.00038 -0.00080 0.27507 D59 2.41710 0.00000 -0.00049 -0.00034 -0.00083 2.41627 D60 -1.85120 0.00000 -0.00053 -0.00036 -0.00089 -1.85209 D61 -2.88441 0.00000 -0.00054 -0.00041 -0.00095 -2.88536 D62 -0.74319 0.00000 -0.00060 -0.00037 -0.00097 -0.74416 D63 1.27170 0.00000 -0.00064 -0.00039 -0.00103 1.27066 D64 -0.77075 0.00000 0.00068 0.00032 0.00099 -0.76975 D65 1.34329 0.00000 0.00084 0.00033 0.00117 1.34446 D66 -2.90478 0.00000 0.00074 0.00031 0.00106 -2.90372 D67 -2.91435 0.00000 0.00077 0.00029 0.00105 -2.91329 D68 -0.80031 0.00000 0.00093 0.00030 0.00122 -0.79909 D69 1.23481 0.00000 0.00083 0.00028 0.00112 1.23592 D70 1.34406 0.00000 0.00072 0.00031 0.00102 1.34508 D71 -2.82509 0.00000 0.00088 0.00032 0.00119 -2.82389 D72 -0.78997 0.00000 0.00078 0.00030 0.00109 -0.78888 D73 1.04085 0.00000 -0.00044 -0.00001 -0.00045 1.04039 D74 -3.11065 0.00000 -0.00044 -0.00008 -0.00052 -3.11117 D75 -1.07350 0.00000 -0.00045 -0.00005 -0.00051 -1.07401 D76 -1.07256 0.00000 -0.00060 -0.00003 -0.00064 -1.07320 D77 1.05913 0.00000 -0.00060 -0.00011 -0.00071 1.05842 D78 3.09629 0.00000 -0.00062 -0.00008 -0.00070 3.09559 D79 -3.11018 0.00000 -0.00051 0.00000 -0.00052 -3.11070 D80 -0.97849 0.00000 -0.00051 -0.00008 -0.00059 -0.97908 D81 1.05866 0.00000 -0.00052 -0.00005 -0.00057 1.05809 D82 -0.78083 0.00000 -0.00010 -0.00025 -0.00035 -0.78118 D83 -2.92301 0.00000 -0.00011 -0.00035 -0.00046 -2.92348 D84 1.33258 0.00000 -0.00017 -0.00035 -0.00052 1.33206 D85 -2.91551 0.00000 -0.00011 -0.00018 -0.00029 -2.91580 D86 1.22549 0.00000 -0.00012 -0.00029 -0.00041 1.22508 D87 -0.80210 0.00000 -0.00018 -0.00029 -0.00046 -0.80256 D88 1.33398 0.00000 -0.00003 -0.00021 -0.00025 1.33374 D89 -0.80820 0.00000 -0.00004 -0.00032 -0.00036 -0.80856 D90 -2.83579 0.00000 -0.00010 -0.00032 -0.00042 -2.83621 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009218 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-1.085872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742377 0.014965 0.089192 2 6 0 1.428706 0.844231 0.887828 3 6 0 2.926672 0.903819 0.923448 4 6 0 3.575909 0.220842 -0.290644 5 6 0 2.895243 -1.121405 -0.588957 6 6 0 1.401306 -0.924821 -0.886112 7 6 0 -0.742377 -0.014965 0.089192 8 6 0 -1.428705 -0.844231 0.887828 9 6 0 -2.926671 -0.903820 0.923448 10 6 0 -3.575909 -0.220842 -0.290644 11 6 0 -2.895243 1.121405 -0.588957 12 6 0 -1.401306 0.924821 -0.886112 13 1 0 0.922930 1.517124 1.577762 14 1 0 3.277839 0.420531 1.859834 15 1 0 3.497731 0.882526 -1.174599 16 1 0 3.388143 -1.619634 -1.443213 17 1 0 0.883797 -1.904936 -0.876171 18 1 0 -0.922929 -1.517124 1.577761 19 1 0 -3.261468 -1.958523 0.981807 20 1 0 -3.497730 -0.882526 -1.174599 21 1 0 -3.388144 1.619635 -1.443213 22 1 0 -0.883796 1.904936 -0.876170 23 1 0 3.261468 1.958523 0.981807 24 1 0 4.655438 0.071020 -0.109738 25 1 0 3.014951 -1.799851 0.277825 26 1 0 1.267362 -0.521138 -1.911119 27 1 0 -1.267362 0.521139 -1.911119 28 1 0 -3.014952 1.799851 0.277825 29 1 0 -4.655438 -0.071020 -0.109738 30 1 0 -3.277839 -0.420531 1.859833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340354 0.000000 3 C 2.501438 1.499574 0.000000 4 C 2.866280 2.527428 1.536876 0.000000 5 C 2.527064 2.862753 2.527824 1.534250 0.000000 6 C 1.506187 2.505426 2.990848 2.529036 1.535837 7 C 1.485056 2.467719 3.873251 4.341368 3.862173 8 C 2.467719 3.318991 4.693215 5.250651 4.577581 9 C 3.873250 4.693214 6.126107 6.709876 6.019086 10 C 4.341368 5.250652 6.709876 7.165444 6.540322 11 C 3.862172 4.577581 6.019087 6.540322 6.209664 12 C 2.524764 3.341006 4.691092 5.061901 4.768194 13 H 2.122480 1.088394 2.195279 3.494222 3.942909 14 H 3.119010 2.131575 1.110722 2.180201 2.918994 15 H 3.153062 2.921633 2.174480 1.106940 2.172949 16 H 3.467024 3.917114 3.490252 2.179685 1.104960 17 H 2.153588 3.311576 3.911659 3.479833 2.177688 18 H 2.708575 3.403262 4.594401 5.172137 4.407913 19 H 4.552163 5.464613 6.818320 7.288243 6.408834 20 H 4.514551 5.612938 6.990406 7.213541 6.424184 21 H 4.688756 5.407129 6.781621 7.196045 6.908256 22 H 2.673641 3.095876 4.331343 4.802914 4.849987 23 H 3.304542 2.146974 1.108104 2.176589 3.476691 24 H 3.918515 3.464794 2.179372 1.104788 2.179408 25 H 2.914401 3.143160 2.781089 2.172793 1.107217 26 H 2.136413 3.118392 3.580305 2.916481 2.181382 27 H 2.880366 3.899650 5.076528 5.115993 4.666191 28 H 4.164003 4.586001 6.043393 6.801167 6.649470 29 H 5.402165 6.232947 7.714025 8.238507 7.638439 30 H 4.414404 4.969505 6.413008 7.211780 6.677929 6 7 8 9 10 6 C 0.000000 7 C 2.524764 0.000000 8 C 3.341006 1.340354 0.000000 9 C 4.691091 2.501437 1.499574 0.000000 10 C 5.061900 2.866280 2.527428 1.536876 0.000000 11 C 4.768194 2.527064 2.862753 2.527824 1.534250 12 C 3.357947 1.506188 2.505426 2.990848 2.529036 13 H 3.501801 2.708576 3.403262 4.594401 5.172138 14 H 3.587696 4.414405 4.969505 6.413008 7.211780 15 H 2.782935 4.514551 5.612938 6.990406 7.213541 16 H 2.177304 4.688756 5.407128 6.781619 7.196045 17 H 1.108395 2.673641 3.095876 4.331343 4.802914 18 H 3.438540 2.122480 1.088394 2.195280 3.494222 19 H 5.128267 3.304542 2.146974 1.108103 2.176589 20 H 4.907705 3.153062 2.921633 2.174480 1.106939 21 H 5.451921 3.467025 3.917115 3.490253 2.179685 22 H 3.637212 2.153588 3.311576 3.911659 3.479833 23 H 3.906788 4.552163 5.464613 6.818320 7.288243 24 H 3.490535 5.402164 6.232947 7.714025 8.238506 25 H 2.173540 4.164003 4.586000 6.043392 6.801166 26 H 1.109748 2.880365 3.899650 5.076527 5.115993 27 H 3.203627 2.136412 3.118392 3.580305 2.916481 28 H 5.318074 2.914401 3.143160 2.781089 2.172793 29 H 6.165702 3.918516 3.464794 2.179372 1.104789 30 H 5.448753 3.119010 2.131575 1.110722 2.180201 11 12 13 14 15 11 C 0.000000 12 C 1.535836 0.000000 13 H 4.407914 3.438541 0.000000 14 H 6.677929 5.448754 2.612983 0.000000 15 H 6.424185 4.907706 3.822016 3.077268 0.000000 16 H 6.908255 5.451921 5.004280 3.883885 2.518922 17 H 4.849986 3.637213 4.211153 4.315664 3.832969 18 H 3.942908 3.501801 3.551599 4.634708 5.733763 19 H 3.476690 3.906788 5.472154 7.013798 7.642540 20 H 2.172949 2.782935 5.733764 7.537512 7.214699 21 H 1.104960 2.177304 5.265183 7.535469 6.930422 22 H 2.177689 1.108395 3.071879 5.196959 4.509120 23 H 6.408834 5.128267 2.453316 1.771050 2.421503 24 H 7.638439 6.165702 4.344018 2.428817 1.769960 25 H 6.649469 5.318074 4.131430 2.738971 3.088326 26 H 4.666191 3.203627 4.055297 4.375939 2.736289 27 H 2.181382 1.109748 4.238119 5.906696 4.835201 28 H 1.107217 2.173540 4.156523 6.633588 6.735433 29 H 2.179408 3.490535 6.040534 8.188878 8.277521 30 H 2.918993 3.587696 4.634709 6.609409 7.537511 16 17 18 19 20 16 H 0.000000 17 H 2.583541 0.000000 18 H 5.265182 3.071878 0.000000 19 H 7.086106 4.542926 2.453316 0.000000 20 H 6.930421 4.509120 3.822016 2.421503 0.000000 21 H 7.510721 5.567190 5.004281 4.324347 2.518923 22 H 5.567190 4.199941 4.211152 4.902215 3.832969 23 H 4.324347 4.902215 5.472153 7.608676 7.642540 24 H 2.498501 4.326327 6.040533 8.245479 8.277520 25 H 1.770232 2.425813 4.156521 6.317769 6.735432 26 H 2.433792 1.770066 4.238118 5.562858 4.835201 27 H 5.145442 3.403592 4.055297 4.300488 2.736290 28 H 7.460193 5.500672 4.131430 3.831675 3.088326 29 H 8.299131 5.885048 4.344019 2.587912 1.769960 30 H 7.535468 5.196959 2.612983 1.771050 3.077267 21 22 23 24 25 21 H 0.000000 22 H 2.583542 0.000000 23 H 7.086107 4.542925 0.000000 24 H 8.299131 5.885048 2.587912 0.000000 25 H 7.460193 5.500671 3.831676 2.518246 0.000000 26 H 5.145442 3.403591 4.300488 3.882613 3.079066 27 H 2.433793 1.770066 5.562858 6.207023 5.340100 28 H 1.770232 2.425813 6.317770 7.872353 7.022648 29 H 2.498501 4.326327 8.245479 9.311960 7.872353 30 H 3.883885 4.315663 7.013798 8.188878 6.633587 26 27 28 29 30 26 H 0.000000 27 H 2.740650 0.000000 28 H 5.340101 3.079067 0.000000 29 H 6.207024 3.882614 2.518246 0.000000 30 H 5.906696 4.375939 2.738970 2.428817 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742376 0.015018 0.089394 2 6 0 1.428645 0.844333 0.888030 3 6 0 2.926608 0.904028 0.923650 4 6 0 3.575893 0.221097 -0.290442 5 6 0 2.895323 -1.121199 -0.588756 6 6 0 1.401372 -0.924721 -0.885910 7 6 0 -0.742376 -0.015017 0.089394 8 6 0 -1.428645 -0.844333 0.888030 9 6 0 -2.926607 -0.904028 0.923650 10 6 0 -3.575893 -0.221097 -0.290442 11 6 0 -2.895323 1.121199 -0.588755 12 6 0 -1.401372 0.924721 -0.885910 13 1 0 0.922822 1.517190 1.577963 14 1 0 3.277809 0.420765 1.860036 15 1 0 3.497668 0.882775 -1.174397 16 1 0 3.388259 -1.619393 -1.443011 17 1 0 0.883932 -1.904873 -0.875969 18 1 0 -0.922821 -1.517190 1.577963 19 1 0 -3.261329 -1.958755 0.982008 20 1 0 -3.497668 -0.882776 -1.174397 21 1 0 -3.388259 1.619393 -1.443011 22 1 0 -0.883932 1.904873 -0.875969 23 1 0 3.261328 1.958755 0.982009 24 1 0 4.655433 0.071352 -0.109537 25 1 0 3.015080 -1.799636 0.278026 26 1 0 1.267399 -0.521048 -1.910917 27 1 0 -1.267399 0.521048 -1.910917 28 1 0 -3.015080 1.799636 0.278026 29 1 0 -4.655433 -0.071352 -0.109536 30 1 0 -3.277809 -0.420765 1.860035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2833033 0.4674354 0.4573581 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6960609007 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153919109470E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 0.9996 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 -0.000034300 0.000025602 0.000013681 2 6 0.000031448 -0.000016775 -0.000040344 3 6 -0.000023224 -0.000003965 0.000021932 4 6 0.000025527 0.000000740 0.000000583 5 6 -0.000016395 -0.000009076 -0.000013401 6 6 0.000022280 0.000010583 0.000009947 7 6 0.000034146 -0.000025666 0.000013861 8 6 -0.000031190 0.000016935 -0.000040614 9 6 0.000022975 0.000004246 0.000021840 10 6 -0.000025560 -0.000000595 0.000000992 11 6 0.000016087 0.000009253 -0.000013792 12 6 -0.000022025 -0.000010860 0.000010055 13 1 -0.000008625 0.000007432 0.000013974 14 1 0.000002859 0.000004141 -0.000011029 15 1 -0.000006743 0.000004064 -0.000005523 16 1 -0.000000841 0.000002926 0.000004254 17 1 -0.000014578 -0.000015163 -0.000004886 18 1 0.000008590 -0.000007467 0.000014021 19 1 -0.000006365 -0.000004980 0.000003504 20 1 0.000006737 -0.000004159 -0.000005686 21 1 0.000000963 -0.000003056 0.000004432 22 1 0.000014558 0.000015277 -0.000004911 23 1 0.000006354 0.000004690 0.000003493 24 1 -0.000011213 0.000002743 -0.000004048 25 1 0.000003332 -0.000001915 0.000013116 26 1 0.000002281 -0.000003021 -0.000001790 27 1 -0.000002323 0.000003053 -0.000001776 28 1 -0.000003312 0.000001928 0.000013223 29 1 0.000011407 -0.000002798 -0.000004112 30 1 -0.000002850 -0.000004114 -0.000010998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040614 RMS 0.000014406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021571 RMS 0.000006108 Search for a local minimum. Step number 4 out of a maximum of 180 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 1 2 3 4 DE= -1.46D-07 DEPred=-1.09D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00100 0.00522 0.00562 0.00570 0.00824 Eigenvalues --- 0.01220 0.01241 0.01309 0.01507 0.01761 Eigenvalues --- 0.01769 0.02943 0.03021 0.03025 0.03092 Eigenvalues --- 0.04112 0.04125 0.04174 0.04280 0.04853 Eigenvalues --- 0.04854 0.05230 0.05281 0.05735 0.05738 Eigenvalues --- 0.05899 0.05957 0.07445 0.07490 0.08015 Eigenvalues --- 0.08018 0.08041 0.08119 0.09409 0.09418 Eigenvalues --- 0.09448 0.09475 0.09478 0.09621 0.11818 Eigenvalues --- 0.12095 0.12197 0.12314 0.15997 0.15998 Eigenvalues --- 0.18667 0.18729 0.19123 0.19195 0.23149 Eigenvalues --- 0.23534 0.24993 0.25976 0.27988 0.28003 Eigenvalues --- 0.28080 0.28195 0.28255 0.29957 0.31172 Eigenvalues --- 0.31696 0.31891 0.32530 0.32540 0.32583 Eigenvalues --- 0.32629 0.32755 0.32767 0.32801 0.32852 Eigenvalues --- 0.32889 0.32911 0.32922 0.32973 0.33146 Eigenvalues --- 0.33169 0.33172 0.33605 0.34541 0.34986 Eigenvalues --- 0.36765 0.41726 0.54989 0.56197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.46690521D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62971 -0.65245 -0.02046 0.04320 Iteration 1 RMS(Cart)= 0.00295783 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53290 -0.00001 0.00001 -0.00002 -0.00001 2.53289 R2 2.84628 0.00000 -0.00004 -0.00001 -0.00006 2.84623 R3 2.80635 -0.00002 0.00002 -0.00002 0.00000 2.80635 R4 2.83378 -0.00001 0.00002 -0.00003 -0.00001 2.83378 R5 2.05677 0.00002 -0.00003 0.00001 -0.00002 2.05675 R6 2.90427 0.00001 -0.00004 -0.00001 -0.00005 2.90423 R7 2.09896 -0.00001 0.00001 -0.00001 0.00000 2.09896 R8 2.09401 0.00001 0.00002 0.00000 0.00002 2.09403 R9 2.89931 0.00001 -0.00005 0.00000 -0.00005 2.89926 R10 2.09181 0.00001 0.00000 0.00000 0.00000 2.09181 R11 2.08775 -0.00001 0.00006 -0.00001 0.00004 2.08779 R12 2.90231 -0.00001 0.00001 -0.00002 -0.00001 2.90230 R13 2.08807 0.00000 0.00002 0.00000 0.00002 2.08809 R14 2.09234 0.00001 -0.00001 0.00000 -0.00001 2.09233 R15 2.09456 0.00002 -0.00002 0.00000 -0.00002 2.09454 R16 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 R17 2.53290 -0.00001 0.00001 -0.00002 -0.00001 2.53289 R18 2.84628 0.00000 -0.00004 -0.00001 -0.00006 2.84623 R19 2.83378 -0.00001 0.00002 -0.00003 -0.00001 2.83378 R20 2.05677 0.00002 -0.00003 0.00001 -0.00002 2.05675 R21 2.90427 0.00001 -0.00004 -0.00001 -0.00005 2.90423 R22 2.09401 0.00001 0.00002 0.00000 0.00002 2.09403 R23 2.09896 -0.00001 0.00001 -0.00001 0.00000 2.09896 R24 2.89931 0.00001 -0.00005 0.00000 -0.00005 2.89926 R25 2.09181 0.00001 -0.00001 0.00000 0.00000 2.09181 R26 2.08775 -0.00001 0.00006 -0.00001 0.00004 2.08779 R27 2.90231 -0.00001 0.00001 -0.00002 -0.00001 2.90230 R28 2.08807 -0.00001 0.00002 0.00000 0.00002 2.08809 R29 2.09234 0.00001 -0.00001 0.00000 -0.00001 2.09233 R30 2.09456 0.00002 -0.00002 0.00000 -0.00002 2.09454 R31 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 A1 2.15058 -0.00001 0.00002 -0.00003 -0.00002 2.15057 A2 2.12282 0.00002 -0.00008 0.00003 -0.00005 2.12277 A3 2.00956 -0.00001 0.00007 0.00000 0.00007 2.00963 A4 2.15345 0.00001 -0.00001 0.00003 0.00002 2.15346 A5 2.12029 -0.00001 0.00004 -0.00001 0.00002 2.12032 A6 2.00929 -0.00001 -0.00003 -0.00002 -0.00004 2.00925 A7 1.96661 -0.00001 0.00012 0.00002 0.00013 1.96675 A8 1.89500 0.00001 -0.00005 0.00002 -0.00003 1.89498 A9 1.91865 0.00000 -0.00007 -0.00002 -0.00009 1.91857 A10 1.91672 0.00000 0.00000 0.00000 0.00001 1.91672 A11 1.91447 0.00000 -0.00004 -0.00002 -0.00006 1.91441 A12 1.84858 0.00000 0.00003 0.00000 0.00003 1.84860 A13 1.93367 0.00000 0.00013 -0.00001 0.00012 1.93379 A14 1.91279 0.00000 0.00002 -0.00001 0.00001 1.91280 A15 1.92164 0.00000 -0.00007 0.00000 -0.00006 1.92158 A16 1.91384 0.00000 0.00000 -0.00001 -0.00001 1.91383 A17 1.92485 0.00000 -0.00007 0.00002 -0.00005 1.92480 A18 1.85546 0.00000 -0.00003 0.00001 -0.00002 1.85544 A19 1.93605 0.00000 0.00004 -0.00005 -0.00001 1.93604 A20 1.92505 0.00000 -0.00003 0.00002 -0.00001 1.92504 A21 1.91334 0.00000 0.00003 -0.00002 0.00001 1.91336 A22 1.91989 0.00000 -0.00004 0.00003 -0.00002 1.91987 A23 1.91247 0.00001 -0.00001 0.00001 0.00000 1.91247 A24 1.85533 0.00000 0.00001 0.00002 0.00003 1.85536 A25 1.96073 0.00000 -0.00005 -0.00003 -0.00008 1.96064 A26 1.91949 0.00000 0.00009 0.00000 0.00009 1.91958 A27 1.89475 0.00000 -0.00006 0.00002 -0.00004 1.89471 A28 1.91691 0.00001 0.00000 0.00002 0.00002 1.91693 A29 1.92056 0.00000 -0.00001 0.00001 0.00000 1.92056 A30 1.84792 0.00000 0.00003 -0.00002 0.00001 1.84793 A31 2.12282 0.00002 -0.00008 0.00003 -0.00005 2.12277 A32 2.00956 -0.00001 0.00007 0.00000 0.00007 2.00963 A33 2.15058 -0.00001 0.00002 -0.00003 -0.00002 2.15057 A34 2.15345 0.00001 -0.00001 0.00003 0.00002 2.15346 A35 2.12029 -0.00001 0.00004 -0.00001 0.00002 2.12031 A36 2.00929 -0.00001 -0.00002 -0.00002 -0.00004 2.00925 A37 1.96661 -0.00001 0.00012 0.00002 0.00013 1.96675 A38 1.91865 0.00000 -0.00007 -0.00002 -0.00009 1.91857 A39 1.89500 0.00001 -0.00005 0.00002 -0.00003 1.89498 A40 1.91447 0.00000 -0.00004 -0.00002 -0.00006 1.91441 A41 1.91672 0.00000 0.00000 0.00000 0.00001 1.91672 A42 1.84858 0.00000 0.00003 0.00000 0.00003 1.84860 A43 1.93367 0.00000 0.00013 -0.00001 0.00012 1.93379 A44 1.91279 0.00000 0.00002 -0.00001 0.00001 1.91280 A45 1.92164 0.00000 -0.00007 0.00000 -0.00006 1.92158 A46 1.91384 0.00000 0.00000 -0.00001 -0.00001 1.91383 A47 1.92485 0.00000 -0.00007 0.00002 -0.00005 1.92480 A48 1.85546 0.00000 -0.00003 0.00001 -0.00002 1.85545 A49 1.93605 0.00000 0.00004 -0.00005 -0.00001 1.93604 A50 1.92505 0.00000 -0.00003 0.00002 -0.00001 1.92504 A51 1.91334 0.00000 0.00003 -0.00002 0.00002 1.91336 A52 1.91989 0.00000 -0.00004 0.00003 -0.00002 1.91987 A53 1.91247 0.00001 -0.00001 0.00001 0.00000 1.91247 A54 1.85533 0.00000 0.00001 0.00002 0.00003 1.85536 A55 1.96073 0.00000 -0.00005 -0.00003 -0.00008 1.96064 A56 1.91949 0.00000 0.00009 0.00000 0.00009 1.91958 A57 1.89475 0.00000 -0.00006 0.00002 -0.00004 1.89471 A58 1.91691 0.00001 0.00000 0.00002 0.00002 1.91693 A59 1.92056 0.00000 -0.00001 0.00001 0.00000 1.92056 A60 1.84792 0.00000 0.00003 -0.00002 0.00001 1.84793 D1 -0.02764 0.00000 -0.00002 -0.00001 -0.00003 -0.02767 D2 3.13395 0.00000 0.00010 -0.00002 0.00008 3.13403 D3 3.13769 0.00000 -0.00016 0.00011 -0.00005 3.13764 D4 0.01610 0.00000 -0.00004 0.00010 0.00006 0.01616 D5 0.28567 0.00000 0.00036 0.00024 0.00060 0.28627 D6 2.42651 0.00000 0.00039 0.00025 0.00063 2.42714 D7 -1.84232 0.00000 0.00044 0.00023 0.00068 -1.84165 D8 -2.87825 0.00000 0.00049 0.00012 0.00062 -2.87763 D9 -0.73741 0.00000 0.00052 0.00013 0.00065 -0.73676 D10 1.27694 0.00000 0.00057 0.00012 0.00069 1.27764 D11 -1.59140 -0.00001 -0.00219 -0.00219 -0.00437 -1.59578 D12 1.57212 -0.00001 -0.00232 -0.00207 -0.00439 1.56773 D13 1.57212 -0.00001 -0.00232 -0.00207 -0.00439 1.56773 D14 -1.54753 -0.00001 -0.00245 -0.00196 -0.00441 -1.55194 D15 0.27507 0.00000 -0.00047 -0.00017 -0.00065 0.27442 D16 -1.85210 0.00000 -0.00052 -0.00020 -0.00072 -1.85282 D17 2.41626 0.00000 -0.00049 -0.00020 -0.00069 2.41557 D18 -2.88536 0.00000 -0.00059 -0.00017 -0.00075 -2.88611 D19 1.27066 0.00000 -0.00063 -0.00020 -0.00083 1.26984 D20 -0.74416 0.00000 -0.00060 -0.00020 -0.00080 -0.74496 D21 -0.76975 0.00000 0.00057 0.00013 0.00070 -0.76905 D22 1.34446 0.00000 0.00067 0.00011 0.00078 1.34523 D23 -2.90372 0.00000 0.00061 0.00012 0.00073 -2.90299 D24 1.34508 0.00000 0.00058 0.00018 0.00076 1.34585 D25 -2.82389 0.00000 0.00068 0.00015 0.00084 -2.82305 D26 -0.78888 0.00000 0.00063 0.00016 0.00079 -0.78809 D27 -2.91329 0.00000 0.00060 0.00016 0.00076 -2.91253 D28 -0.79908 0.00000 0.00070 0.00014 0.00084 -0.79825 D29 1.23592 0.00000 0.00065 0.00015 0.00079 1.23672 D30 1.04039 0.00000 -0.00024 0.00008 -0.00017 1.04023 D31 -3.11117 0.00000 -0.00029 0.00009 -0.00021 -3.11138 D32 -1.07401 0.00000 -0.00028 0.00011 -0.00017 -1.07418 D33 -1.07320 0.00000 -0.00036 0.00010 -0.00025 -1.07345 D34 1.05842 0.00000 -0.00040 0.00011 -0.00029 1.05813 D35 3.09559 0.00000 -0.00039 0.00014 -0.00026 3.09533 D36 -3.11070 0.00000 -0.00029 0.00009 -0.00020 -3.11090 D37 -0.97908 0.00000 -0.00034 0.00010 -0.00024 -0.97932 D38 1.05809 0.00000 -0.00033 0.00012 -0.00020 1.05789 D39 -0.78118 0.00000 -0.00021 -0.00026 -0.00047 -0.78165 D40 -2.92348 0.00000 -0.00029 -0.00025 -0.00054 -2.92401 D41 1.33207 0.00000 -0.00032 -0.00025 -0.00057 1.33149 D42 -2.91580 0.00000 -0.00017 -0.00026 -0.00043 -2.91624 D43 1.22508 0.00000 -0.00025 -0.00026 -0.00050 1.22458 D44 -0.80256 0.00000 -0.00028 -0.00026 -0.00054 -0.80310 D45 1.33374 0.00000 -0.00015 -0.00031 -0.00046 1.33328 D46 -0.80856 0.00000 -0.00023 -0.00030 -0.00053 -0.80909 D47 -2.83621 0.00000 -0.00026 -0.00030 -0.00056 -2.83677 D48 3.13769 0.00000 -0.00016 0.00011 -0.00005 3.13764 D49 0.01610 0.00000 -0.00004 0.00010 0.00006 0.01616 D50 -0.02764 0.00000 -0.00002 -0.00002 -0.00003 -0.02767 D51 3.13395 0.00000 0.00010 -0.00002 0.00008 3.13403 D52 -2.87825 0.00000 0.00050 0.00012 0.00062 -2.87763 D53 -0.73741 0.00000 0.00052 0.00013 0.00065 -0.73676 D54 1.27694 0.00000 0.00058 0.00012 0.00070 1.27764 D55 0.28567 0.00000 0.00036 0.00024 0.00060 0.28627 D56 2.42651 0.00000 0.00039 0.00025 0.00064 2.42715 D57 -1.84232 0.00000 0.00044 0.00023 0.00068 -1.84164 D58 0.27507 0.00000 -0.00047 -0.00017 -0.00065 0.27442 D59 2.41627 0.00000 -0.00049 -0.00020 -0.00069 2.41557 D60 -1.85209 0.00000 -0.00052 -0.00021 -0.00072 -1.85282 D61 -2.88536 0.00000 -0.00059 -0.00017 -0.00075 -2.88611 D62 -0.74416 0.00000 -0.00060 -0.00020 -0.00080 -0.74496 D63 1.27066 0.00000 -0.00063 -0.00020 -0.00083 1.26983 D64 -0.76975 0.00000 0.00057 0.00013 0.00070 -0.76905 D65 1.34446 0.00000 0.00067 0.00011 0.00078 1.34524 D66 -2.90372 0.00000 0.00061 0.00012 0.00073 -2.90299 D67 -2.91329 0.00000 0.00060 0.00016 0.00077 -2.91253 D68 -0.79909 0.00000 0.00070 0.00014 0.00084 -0.79824 D69 1.23592 0.00000 0.00065 0.00015 0.00079 1.23672 D70 1.34508 0.00000 0.00059 0.00018 0.00076 1.34585 D71 -2.82389 0.00000 0.00069 0.00015 0.00084 -2.82305 D72 -0.78888 0.00000 0.00063 0.00016 0.00079 -0.78809 D73 1.04039 0.00000 -0.00024 0.00008 -0.00017 1.04023 D74 -3.11117 0.00000 -0.00029 0.00009 -0.00021 -3.11138 D75 -1.07401 0.00000 -0.00028 0.00011 -0.00017 -1.07418 D76 -1.07320 0.00000 -0.00036 0.00010 -0.00025 -1.07345 D77 1.05842 0.00000 -0.00040 0.00011 -0.00029 1.05813 D78 3.09559 0.00000 -0.00039 0.00014 -0.00026 3.09533 D79 -3.11070 0.00000 -0.00029 0.00009 -0.00020 -3.11090 D80 -0.97908 0.00000 -0.00034 0.00010 -0.00024 -0.97932 D81 1.05809 0.00000 -0.00033 0.00012 -0.00020 1.05788 D82 -0.78118 0.00000 -0.00021 -0.00026 -0.00047 -0.78165 D83 -2.92348 0.00000 -0.00029 -0.00025 -0.00054 -2.92402 D84 1.33206 0.00000 -0.00032 -0.00025 -0.00057 1.33149 D85 -2.91580 0.00000 -0.00017 -0.00026 -0.00044 -2.91624 D86 1.22508 0.00000 -0.00025 -0.00026 -0.00051 1.22458 D87 -0.80256 0.00000 -0.00028 -0.00026 -0.00054 -0.80310 D88 1.33374 0.00000 -0.00015 -0.00031 -0.00046 1.33328 D89 -0.80856 0.00000 -0.00023 -0.00030 -0.00053 -0.80909 D90 -2.83621 0.00000 -0.00026 -0.00030 -0.00056 -2.83677 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010101 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-7.206964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742374 0.015096 0.088567 2 6 0 1.428456 0.846251 0.885442 3 6 0 2.926402 0.906210 0.921118 4 6 0 3.576121 0.219941 -0.290825 5 6 0 2.895338 -1.122858 -0.586231 6 6 0 1.401594 -0.926669 -0.884583 7 6 0 -0.742374 -0.015096 0.088567 8 6 0 -1.428456 -0.846251 0.885442 9 6 0 -2.926401 -0.906211 0.921117 10 6 0 -3.576122 -0.219940 -0.290825 11 6 0 -2.895337 1.122859 -0.586231 12 6 0 -1.401594 0.926669 -0.884584 13 1 0 0.922508 1.520506 1.573903 14 1 0 3.277482 0.425729 1.858980 15 1 0 3.498735 0.879408 -1.176504 16 1 0 3.388540 -1.623220 -1.439077 17 1 0 0.883956 -1.906687 -0.873089 18 1 0 -0.922507 -1.520505 1.573903 19 1 0 -3.260913 -1.961178 0.976462 20 1 0 -3.498737 -0.879406 -1.176505 21 1 0 -3.388540 1.623222 -1.439076 22 1 0 -0.883954 1.906685 -0.873092 23 1 0 3.260912 1.961178 0.976464 24 1 0 4.655510 0.070251 -0.108834 25 1 0 3.014478 -1.799249 0.282229 26 1 0 1.268260 -0.524869 -1.910415 27 1 0 -1.268261 0.524867 -1.910416 28 1 0 -3.014477 1.799249 0.282230 29 1 0 -4.655510 -0.070249 -0.108832 30 1 0 -3.277482 -0.425730 1.858980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340349 0.000000 3 C 2.501440 1.499570 0.000000 4 C 2.866360 2.527516 1.536850 0.000000 5 C 2.526963 2.862683 2.527882 1.534223 0.000000 6 C 1.506158 2.505385 2.990826 2.528998 1.535830 7 C 1.485056 2.467677 3.873224 4.341496 3.862051 8 C 2.467677 3.320618 4.694377 5.250349 4.575754 9 C 3.873224 4.694377 6.127004 6.709681 6.017615 10 C 4.341496 5.250349 6.709682 7.165757 6.540819 11 C 3.862051 4.575753 6.017614 6.540818 6.210891 12 C 2.524795 3.338958 4.689619 5.062575 4.770032 13 H 2.122482 1.088385 2.195240 3.494330 3.942792 14 H 3.119255 2.131552 1.110723 2.180183 2.919455 15 H 3.153564 2.922119 2.174467 1.106939 2.172919 16 H 3.466982 3.917091 3.490288 2.179658 1.104969 17 H 2.153619 3.311733 3.911925 3.479846 2.177690 18 H 2.708527 3.406250 4.596648 5.171462 4.404571 19 H 4.551958 5.466271 6.819665 7.287546 6.406576 20 H 4.515259 5.613087 6.990769 7.214334 6.425876 21 H 4.688733 5.404675 6.779610 7.196818 6.910530 22 H 2.673546 3.092605 4.328851 4.803792 4.852162 23 H 3.304335 2.146915 1.108114 2.176530 3.476628 24 H 3.918500 3.464771 2.179322 1.104811 2.179363 25 H 2.914070 3.142929 2.781267 2.172777 1.107214 26 H 2.136363 3.118084 3.579805 2.916169 2.181385 27 H 2.880704 3.897741 5.075254 5.117039 4.669477 28 H 4.163489 4.583854 6.041501 6.801367 6.649725 29 H 5.402167 6.232431 7.713602 8.238755 7.638796 30 H 4.414514 4.971073 6.414189 7.211826 6.675983 6 7 8 9 10 6 C 0.000000 7 C 2.524794 0.000000 8 C 3.338957 1.340349 0.000000 9 C 4.689618 2.501440 1.499569 0.000000 10 C 5.062575 2.866361 2.527516 1.536851 0.000000 11 C 4.770031 2.526963 2.862683 2.527882 1.534223 12 C 3.360465 1.506158 2.505385 2.990826 2.528998 13 H 3.501762 2.708529 3.406251 4.596649 5.171463 14 H 3.588185 4.414514 4.971072 6.414189 7.211826 15 H 2.783008 4.515257 5.613086 6.990767 7.214332 16 H 2.177292 4.688732 5.404675 6.779609 7.196818 17 H 1.108384 2.673546 3.092605 4.328851 4.803794 18 H 3.434856 2.122482 1.088385 2.195240 3.494331 19 H 5.125687 3.304335 2.146915 1.108114 2.176530 20 H 4.909246 3.153565 2.922120 2.174467 1.106938 21 H 5.454795 3.466983 3.917091 3.490289 2.179658 22 H 3.640297 2.153619 3.311734 3.911926 3.479847 23 H 3.906433 4.551958 5.466271 6.819665 7.287546 24 H 3.490502 5.402167 6.232431 7.713602 8.238755 25 H 2.173531 4.163490 4.583856 6.041502 6.801368 26 H 1.109754 2.880702 3.897740 5.075252 5.117038 27 H 3.207400 2.136363 3.118084 3.579804 2.916168 28 H 5.319188 2.914069 3.142928 2.781267 2.172777 29 H 6.166341 3.918500 3.464771 2.179322 1.104811 30 H 5.447185 3.119256 2.131552 1.110723 2.180183 11 12 13 14 15 11 C 0.000000 12 C 1.535830 0.000000 13 H 4.404570 3.434858 0.000000 14 H 6.675982 5.447186 2.612606 0.000000 15 H 6.425874 4.909244 3.822655 3.077165 0.000000 16 H 6.910529 5.454794 5.004235 3.884290 2.518776 17 H 4.852163 3.640299 4.211283 4.316635 3.832943 18 H 3.942792 3.501762 3.556940 4.637780 5.733385 19 H 3.476627 3.906432 5.475405 7.016179 7.641795 20 H 2.172919 2.783008 5.733386 7.538878 7.215126 21 H 1.104969 2.177292 5.260582 7.533061 6.932298 22 H 2.177690 1.108384 3.065978 5.193746 4.511688 23 H 6.406575 5.125688 2.453418 1.771077 2.421169 24 H 7.638794 6.166340 4.343978 2.428501 1.769967 25 H 6.649725 5.319189 4.131045 2.739679 3.088302 26 H 4.669476 3.207400 4.055068 4.375952 2.735990 27 H 2.181385 1.109754 4.234529 5.906094 4.836173 28 H 1.107213 2.173531 4.152826 6.630343 6.737651 29 H 2.179363 3.490502 6.039568 8.188446 8.278495 30 H 2.919455 3.588186 4.637782 6.610033 7.538877 16 17 18 19 20 16 H 0.000000 17 H 2.583338 0.000000 18 H 5.260582 3.065977 0.000000 19 H 7.082673 4.539135 2.453420 0.000000 20 H 6.932300 4.511692 3.822657 2.421168 0.000000 21 H 7.514532 5.570890 5.004236 4.324237 2.518776 22 H 5.570887 4.203251 4.211283 4.902157 3.832943 23 H 4.324238 4.902157 5.475404 7.610458 7.641796 24 H 2.498520 4.326314 6.039568 8.244654 8.278497 25 H 1.770255 2.425990 4.152827 6.315751 6.737654 26 H 2.433952 1.770072 4.234527 5.559716 4.836174 27 H 5.149974 3.408891 4.055067 4.299435 2.735988 28 H 7.461555 5.501500 4.131044 3.831905 3.088302 29 H 8.299880 5.885769 4.343979 2.588122 1.769967 30 H 7.533061 5.193746 2.612606 1.771076 3.077164 21 22 23 24 25 21 H 0.000000 22 H 2.583339 0.000000 23 H 7.082673 4.539135 0.000000 24 H 8.299879 5.885766 2.588122 0.000000 25 H 7.461557 5.501499 3.831906 2.518124 0.000000 26 H 5.149974 3.408889 4.299438 3.882438 3.079125 27 H 2.433954 1.770072 5.559719 6.208335 5.343319 28 H 1.770255 2.425991 6.315749 7.872170 7.021216 29 H 2.498520 4.326314 8.244653 9.312080 7.872172 30 H 3.884290 4.316637 7.016179 8.188446 6.630344 26 27 28 29 30 26 H 0.000000 27 H 2.745156 0.000000 28 H 5.343318 3.079126 0.000000 29 H 6.208335 3.882438 2.518123 0.000000 30 H 5.906093 4.375951 2.739680 2.428500 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742373 0.015175 0.088910 2 6 0 1.428365 0.846404 0.885785 3 6 0 2.926305 0.906524 0.921461 4 6 0 3.576098 0.220324 -0.290482 5 6 0 2.895458 -1.122548 -0.585889 6 6 0 1.401693 -0.926519 -0.884240 7 6 0 -0.742373 -0.015175 0.088909 8 6 0 -1.428365 -0.846404 0.885784 9 6 0 -2.926304 -0.906524 0.921460 10 6 0 -3.576098 -0.220323 -0.290483 11 6 0 -2.895457 1.122549 -0.585888 12 6 0 -1.401693 0.926519 -0.884241 13 1 0 0.922345 1.520604 1.574246 14 1 0 3.277436 0.426080 1.859323 15 1 0 3.498641 0.879782 -1.176162 16 1 0 3.388714 -1.622857 -1.438734 17 1 0 0.884160 -1.906592 -0.872747 18 1 0 -0.922344 -1.520604 1.574245 19 1 0 -3.260703 -1.961527 0.976804 20 1 0 -3.498643 -0.879781 -1.176162 21 1 0 -3.388714 1.622859 -1.438733 22 1 0 -0.884159 1.906591 -0.872749 23 1 0 3.260702 1.961527 0.976806 24 1 0 4.655502 0.070750 -0.108491 25 1 0 3.014671 -1.798926 0.282572 26 1 0 1.268316 -0.524733 -1.910073 27 1 0 -1.268317 0.524731 -1.910073 28 1 0 -3.014669 1.798926 0.282572 29 1 0 -4.655503 -0.070748 -0.108490 30 1 0 -3.277437 -0.426081 1.859322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2833900 0.4676102 0.4571773 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6960605258 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153920303900E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9996 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 -0.000050432 0.000033021 0.000019465 2 6 0.000041483 -0.000018632 -0.000040054 3 6 -0.000026976 0.000006221 0.000034698 4 6 0.000048472 0.000004601 -0.000006520 5 6 -0.000018943 -0.000022672 -0.000021133 6 6 0.000028492 0.000009430 0.000001557 7 6 0.000050279 -0.000033097 0.000019666 8 6 -0.000041145 0.000018802 -0.000040303 9 6 0.000026651 -0.000005912 0.000034606 10 6 -0.000048522 -0.000004464 -0.000006007 11 6 0.000018569 0.000022932 -0.000021605 12 6 -0.000028189 -0.000009730 0.000001660 13 1 -0.000012904 0.000012111 0.000014883 14 1 0.000003775 0.000003878 -0.000011090 15 1 -0.000008303 0.000005170 -0.000006552 16 1 -0.000000755 0.000002135 0.000007897 17 1 -0.000016927 -0.000017404 -0.000005053 18 1 0.000012857 -0.000012157 0.000014928 19 1 -0.000008789 -0.000004219 0.000008464 20 1 0.000008291 -0.000005298 -0.000006773 21 1 0.000000909 -0.000002293 0.000008099 22 1 0.000016898 0.000017534 -0.000005073 23 1 0.000008778 0.000003905 0.000008442 24 1 -0.000015844 0.000005528 -0.000007974 25 1 0.000003770 -0.000003830 0.000014019 26 1 -0.000000133 -0.000006181 -0.000002636 27 1 0.000000086 0.000006226 -0.000002626 28 1 -0.000003728 0.000003846 0.000014148 29 1 0.000016030 -0.000005591 -0.000008065 30 1 -0.000003748 -0.000003860 -0.000011070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050432 RMS 0.000019194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029136 RMS 0.000008351 Search for a local minimum. Step number 5 out of a maximum of 180 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 1 2 3 4 5 DE= -1.19D-07 DEPred=-7.21D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00050 0.00522 0.00562 0.00569 0.00794 Eigenvalues --- 0.01220 0.01232 0.01309 0.01545 0.01761 Eigenvalues --- 0.01767 0.02943 0.03009 0.03021 0.03100 Eigenvalues --- 0.04112 0.04127 0.04174 0.04256 0.04854 Eigenvalues --- 0.04857 0.05230 0.05283 0.05735 0.05738 Eigenvalues --- 0.05899 0.06002 0.07445 0.07481 0.08016 Eigenvalues --- 0.08020 0.08041 0.08089 0.09408 0.09439 Eigenvalues --- 0.09448 0.09479 0.09480 0.09581 0.11819 Eigenvalues --- 0.12029 0.12198 0.12255 0.15997 0.16025 Eigenvalues --- 0.18668 0.18727 0.19124 0.19178 0.23148 Eigenvalues --- 0.23598 0.24993 0.26125 0.27988 0.28007 Eigenvalues --- 0.28080 0.28177 0.28255 0.30096 0.31172 Eigenvalues --- 0.31780 0.31891 0.32530 0.32556 0.32624 Eigenvalues --- 0.32629 0.32755 0.32800 0.32802 0.32853 Eigenvalues --- 0.32889 0.32914 0.32922 0.33104 0.33146 Eigenvalues --- 0.33172 0.33222 0.33653 0.34466 0.34986 Eigenvalues --- 0.35327 0.47360 0.54989 0.57964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.25695360D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.20772 -2.05207 -1.18047 0.94585 0.07898 Iteration 1 RMS(Cart)= 0.00742701 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53289 0.00000 0.00000 0.00002 0.00001 2.53291 R2 2.84623 0.00002 -0.00006 0.00005 -0.00001 2.84622 R3 2.80635 -0.00002 -0.00005 0.00003 -0.00002 2.80633 R4 2.83378 0.00000 -0.00002 0.00000 -0.00001 2.83376 R5 2.05675 0.00002 0.00002 0.00000 0.00003 2.05678 R6 2.90423 0.00003 -0.00002 0.00002 -0.00001 2.90422 R7 2.09896 -0.00001 -0.00003 0.00001 -0.00002 2.09894 R8 2.09403 0.00001 0.00007 -0.00002 0.00005 2.09408 R9 2.89926 0.00003 -0.00003 0.00002 -0.00001 2.89925 R10 2.09181 0.00001 0.00003 -0.00001 0.00002 2.09183 R11 2.08779 -0.00002 0.00005 -0.00003 0.00002 2.08781 R12 2.90230 0.00000 -0.00003 0.00001 -0.00001 2.90228 R13 2.08809 -0.00001 0.00002 -0.00002 0.00000 2.08809 R14 2.09233 0.00001 0.00004 -0.00002 0.00001 2.09234 R15 2.09454 0.00002 0.00004 -0.00003 0.00001 2.09455 R16 2.09713 0.00000 0.00003 0.00000 0.00002 2.09715 R17 2.53289 0.00000 0.00000 0.00002 0.00001 2.53291 R18 2.84623 0.00002 -0.00006 0.00005 -0.00001 2.84622 R19 2.83378 0.00000 -0.00002 0.00000 -0.00001 2.83376 R20 2.05675 0.00002 0.00002 0.00000 0.00003 2.05678 R21 2.90423 0.00003 -0.00002 0.00002 -0.00001 2.90422 R22 2.09403 0.00001 0.00007 -0.00002 0.00005 2.09408 R23 2.09896 -0.00001 -0.00003 0.00001 -0.00002 2.09894 R24 2.89926 0.00003 -0.00003 0.00002 -0.00001 2.89925 R25 2.09181 0.00001 0.00003 -0.00001 0.00002 2.09183 R26 2.08779 -0.00002 0.00005 -0.00003 0.00002 2.08781 R27 2.90230 0.00000 -0.00003 0.00002 -0.00001 2.90228 R28 2.08809 -0.00001 0.00002 -0.00002 0.00000 2.08809 R29 2.09233 0.00001 0.00004 -0.00002 0.00001 2.09234 R30 2.09454 0.00002 0.00004 -0.00003 0.00001 2.09455 R31 2.09713 0.00000 0.00003 0.00000 0.00002 2.09715 A1 2.15057 -0.00001 -0.00007 -0.00004 -0.00010 2.15046 A2 2.12277 0.00003 -0.00001 0.00005 0.00003 2.12280 A3 2.00963 -0.00002 0.00008 -0.00001 0.00007 2.00970 A4 2.15346 0.00002 0.00007 0.00002 0.00009 2.15355 A5 2.12032 -0.00001 0.00002 -0.00002 0.00000 2.12031 A6 2.00925 -0.00001 -0.00009 0.00000 -0.00009 2.00916 A7 1.96675 -0.00001 0.00017 0.00000 0.00017 1.96692 A8 1.89498 0.00001 0.00000 0.00003 0.00003 1.89501 A9 1.91857 0.00000 -0.00010 -0.00002 -0.00012 1.91845 A10 1.91672 0.00000 -0.00003 0.00002 0.00000 1.91672 A11 1.91441 0.00000 -0.00008 -0.00001 -0.00009 1.91432 A12 1.84860 0.00000 0.00002 -0.00001 0.00000 1.84860 A13 1.93379 -0.00001 0.00011 -0.00002 0.00010 1.93389 A14 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A15 1.92158 0.00000 -0.00005 0.00001 -0.00005 1.92153 A16 1.91383 0.00000 -0.00003 0.00001 -0.00002 1.91381 A17 1.92480 0.00000 -0.00004 0.00001 -0.00003 1.92476 A18 1.85544 0.00000 0.00000 0.00000 -0.00001 1.85544 A19 1.93604 0.00000 -0.00010 0.00000 -0.00010 1.93594 A20 1.92504 0.00000 -0.00001 0.00003 0.00001 1.92505 A21 1.91336 0.00000 0.00001 -0.00002 -0.00001 1.91335 A22 1.91987 0.00000 -0.00002 0.00005 0.00003 1.91990 A23 1.91247 0.00001 0.00005 -0.00003 0.00002 1.91249 A24 1.85536 0.00000 0.00008 -0.00003 0.00005 1.85541 A25 1.96064 0.00000 -0.00017 0.00002 -0.00015 1.96049 A26 1.91958 -0.00001 0.00016 0.00001 0.00017 1.91975 A27 1.89471 0.00000 -0.00004 -0.00003 -0.00006 1.89465 A28 1.91693 0.00001 0.00011 -0.00002 0.00009 1.91702 A29 1.92056 0.00000 -0.00004 0.00005 0.00002 1.92058 A30 1.84793 0.00000 -0.00002 -0.00004 -0.00006 1.84787 A31 2.12277 0.00003 -0.00001 0.00005 0.00003 2.12280 A32 2.00963 -0.00002 0.00008 -0.00001 0.00007 2.00970 A33 2.15057 -0.00001 -0.00007 -0.00004 -0.00010 2.15046 A34 2.15346 0.00002 0.00007 0.00002 0.00009 2.15355 A35 2.12031 -0.00001 0.00002 -0.00002 0.00000 2.12031 A36 2.00925 -0.00001 -0.00009 0.00000 -0.00009 2.00916 A37 1.96675 -0.00001 0.00017 0.00000 0.00017 1.96692 A38 1.91857 0.00000 -0.00010 -0.00002 -0.00012 1.91845 A39 1.89498 0.00001 0.00000 0.00003 0.00003 1.89501 A40 1.91441 0.00000 -0.00008 -0.00001 -0.00009 1.91432 A41 1.91672 0.00000 -0.00003 0.00002 0.00000 1.91672 A42 1.84860 0.00000 0.00002 -0.00001 0.00000 1.84860 A43 1.93379 -0.00001 0.00011 -0.00002 0.00010 1.93389 A44 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A45 1.92158 0.00000 -0.00005 0.00001 -0.00005 1.92153 A46 1.91383 0.00000 -0.00003 0.00001 -0.00002 1.91381 A47 1.92480 0.00000 -0.00004 0.00001 -0.00003 1.92476 A48 1.85545 0.00000 0.00000 -0.00001 -0.00001 1.85544 A49 1.93604 0.00000 -0.00010 0.00000 -0.00010 1.93594 A50 1.92504 0.00000 -0.00001 0.00003 0.00001 1.92505 A51 1.91336 0.00000 0.00001 -0.00002 -0.00001 1.91335 A52 1.91987 0.00000 -0.00002 0.00005 0.00003 1.91990 A53 1.91247 0.00001 0.00005 -0.00003 0.00002 1.91249 A54 1.85536 0.00000 0.00008 -0.00003 0.00005 1.85541 A55 1.96064 0.00000 -0.00017 0.00002 -0.00016 1.96049 A56 1.91958 -0.00001 0.00016 0.00001 0.00017 1.91975 A57 1.89471 0.00000 -0.00004 -0.00003 -0.00006 1.89464 A58 1.91693 0.00001 0.00011 -0.00002 0.00009 1.91702 A59 1.92056 0.00000 -0.00004 0.00005 0.00002 1.92058 A60 1.84793 0.00000 -0.00002 -0.00004 -0.00006 1.84787 D1 -0.02767 0.00000 0.00007 -0.00009 -0.00001 -0.02768 D2 3.13403 0.00000 0.00023 0.00009 0.00032 3.13436 D3 3.13764 0.00000 0.00004 -0.00012 -0.00008 3.13757 D4 0.01616 0.00000 0.00020 0.00006 0.00026 0.01642 D5 0.28627 0.00000 0.00103 0.00003 0.00106 0.28733 D6 2.42714 0.00000 0.00117 0.00003 0.00120 2.42834 D7 -1.84165 0.00000 0.00121 -0.00003 0.00118 -1.84046 D8 -2.87763 0.00000 0.00106 0.00006 0.00112 -2.87651 D9 -0.73676 0.00000 0.00120 0.00006 0.00126 -0.73550 D10 1.27764 0.00000 0.00124 0.00000 0.00124 1.27888 D11 -1.59578 -0.00001 -0.00856 -0.00278 -0.01134 -1.60712 D12 1.56773 -0.00001 -0.00858 -0.00281 -0.01139 1.55634 D13 1.56773 -0.00001 -0.00858 -0.00281 -0.01139 1.55634 D14 -1.55194 -0.00001 -0.00861 -0.00284 -0.01145 -1.56339 D15 0.27442 0.00000 -0.00115 0.00010 -0.00105 0.27337 D16 -1.85282 0.00000 -0.00123 0.00005 -0.00118 -1.85399 D17 2.41557 0.00000 -0.00120 0.00007 -0.00113 2.41444 D18 -2.88611 0.00000 -0.00130 -0.00007 -0.00137 -2.88748 D19 1.26984 0.00000 -0.00138 -0.00011 -0.00149 1.26834 D20 -0.74496 0.00000 -0.00135 -0.00010 -0.00145 -0.74641 D21 -0.76905 0.00000 0.00106 -0.00005 0.00101 -0.76804 D22 1.34523 0.00000 0.00110 -0.00005 0.00105 1.34628 D23 -2.90299 0.00000 0.00107 -0.00006 0.00101 -2.90198 D24 1.34585 0.00000 0.00116 0.00000 0.00116 1.34700 D25 -2.82305 0.00000 0.00120 0.00000 0.00120 -2.82186 D26 -0.78809 0.00000 0.00117 -0.00001 0.00116 -0.78693 D27 -2.91253 0.00000 0.00112 -0.00002 0.00110 -2.91143 D28 -0.79825 -0.00001 0.00116 -0.00002 0.00114 -0.79710 D29 1.23672 0.00000 0.00113 -0.00002 0.00111 1.23783 D30 1.04023 0.00000 -0.00002 0.00001 -0.00001 1.04021 D31 -3.11138 0.00000 -0.00011 0.00008 -0.00003 -3.11141 D32 -1.07418 0.00000 -0.00002 0.00005 0.00003 -1.07414 D33 -1.07345 0.00001 -0.00008 0.00001 -0.00007 -1.07352 D34 1.05813 0.00000 -0.00018 0.00009 -0.00009 1.05804 D35 3.09533 0.00000 -0.00009 0.00006 -0.00002 3.09531 D36 -3.11090 0.00000 -0.00004 0.00001 -0.00003 -3.11093 D37 -0.97932 0.00000 -0.00013 0.00009 -0.00005 -0.97936 D38 1.05789 0.00000 -0.00004 0.00006 0.00002 1.05791 D39 -0.78165 0.00000 -0.00099 0.00000 -0.00100 -0.78264 D40 -2.92401 0.00000 -0.00116 -0.00002 -0.00118 -2.92519 D41 1.33149 0.00000 -0.00118 0.00001 -0.00117 1.33033 D42 -2.91624 0.00000 -0.00090 -0.00007 -0.00097 -2.91721 D43 1.22458 0.00000 -0.00107 -0.00008 -0.00115 1.22343 D44 -0.80310 0.00000 -0.00109 -0.00005 -0.00114 -0.80424 D45 1.33328 0.00000 -0.00102 -0.00004 -0.00106 1.33222 D46 -0.80909 0.00000 -0.00119 -0.00006 -0.00124 -0.81033 D47 -2.83677 0.00000 -0.00121 -0.00003 -0.00124 -2.83800 D48 3.13764 0.00000 0.00004 -0.00012 -0.00008 3.13756 D49 0.01616 0.00000 0.00020 0.00006 0.00026 0.01642 D50 -0.02767 0.00000 0.00007 -0.00009 -0.00001 -0.02768 D51 3.13403 0.00000 0.00023 0.00009 0.00032 3.13436 D52 -2.87763 0.00000 0.00106 0.00006 0.00112 -2.87651 D53 -0.73676 0.00000 0.00120 0.00006 0.00126 -0.73550 D54 1.27764 0.00000 0.00124 0.00000 0.00125 1.27889 D55 0.28627 0.00000 0.00103 0.00003 0.00107 0.28734 D56 2.42715 0.00000 0.00117 0.00003 0.00120 2.42835 D57 -1.84164 0.00000 0.00122 -0.00003 0.00119 -1.84046 D58 0.27442 0.00000 -0.00115 0.00010 -0.00105 0.27337 D59 2.41557 0.00000 -0.00120 0.00007 -0.00113 2.41444 D60 -1.85282 0.00000 -0.00123 0.00005 -0.00118 -1.85400 D61 -2.88611 0.00000 -0.00130 -0.00007 -0.00137 -2.88748 D62 -0.74496 0.00000 -0.00135 -0.00010 -0.00145 -0.74641 D63 1.26983 0.00000 -0.00138 -0.00011 -0.00150 1.26834 D64 -0.76905 0.00000 0.00106 -0.00005 0.00101 -0.76804 D65 1.34524 0.00000 0.00110 -0.00005 0.00105 1.34629 D66 -2.90299 0.00000 0.00107 -0.00006 0.00102 -2.90197 D67 -2.91253 0.00000 0.00112 -0.00002 0.00111 -2.91142 D68 -0.79824 -0.00001 0.00116 -0.00002 0.00115 -0.79710 D69 1.23672 0.00000 0.00113 -0.00002 0.00111 1.23783 D70 1.34585 0.00000 0.00116 0.00000 0.00116 1.34701 D71 -2.82305 0.00000 0.00120 0.00000 0.00120 -2.82185 D72 -0.78809 0.00000 0.00117 -0.00001 0.00117 -0.78692 D73 1.04023 0.00000 -0.00002 0.00001 -0.00001 1.04021 D74 -3.11138 0.00000 -0.00012 0.00008 -0.00003 -3.11141 D75 -1.07418 0.00000 -0.00002 0.00005 0.00003 -1.07414 D76 -1.07345 0.00001 -0.00009 0.00001 -0.00007 -1.07352 D77 1.05813 0.00000 -0.00018 0.00009 -0.00009 1.05804 D78 3.09533 0.00000 -0.00009 0.00006 -0.00002 3.09531 D79 -3.11090 0.00000 -0.00004 0.00001 -0.00003 -3.11093 D80 -0.97932 0.00000 -0.00013 0.00009 -0.00005 -0.97937 D81 1.05788 0.00000 -0.00004 0.00006 0.00002 1.05790 D82 -0.78165 0.00000 -0.00100 0.00000 -0.00100 -0.78265 D83 -2.92402 0.00000 -0.00117 -0.00002 -0.00118 -2.92520 D84 1.33149 0.00000 -0.00119 0.00001 -0.00117 1.33032 D85 -2.91624 0.00000 -0.00090 -0.00007 -0.00097 -2.91721 D86 1.22458 0.00000 -0.00107 -0.00008 -0.00115 1.22343 D87 -0.80310 0.00000 -0.00109 -0.00005 -0.00114 -0.80424 D88 1.33328 0.00000 -0.00102 -0.00004 -0.00107 1.33221 D89 -0.80909 0.00000 -0.00119 -0.00006 -0.00125 -0.81034 D90 -2.83677 0.00000 -0.00121 -0.00003 -0.00124 -2.83801 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.024660 0.001800 NO RMS Displacement 0.007428 0.001200 NO Predicted change in Energy=-8.588093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742363 0.015393 0.087348 2 6 0 1.428056 0.851316 0.879567 3 6 0 2.925965 0.912072 0.915203 4 6 0 3.576471 0.217937 -0.291825 5 6 0 2.895578 -1.126495 -0.579421 6 6 0 1.402173 -0.931622 -0.880282 7 6 0 -0.742363 -0.015394 0.087347 8 6 0 -1.428057 -0.851317 0.879566 9 6 0 -2.925965 -0.912073 0.915201 10 6 0 -3.576472 -0.217934 -0.291825 11 6 0 -2.895576 1.126496 -0.579420 12 6 0 -1.402173 0.931620 -0.880285 13 1 0 0.921784 1.529109 1.564330 14 1 0 3.277014 0.438195 1.856418 15 1 0 3.500093 0.871833 -1.181723 16 1 0 3.389366 -1.632319 -1.428699 17 1 0 0.884293 -1.911454 -0.864349 18 1 0 -0.921785 -1.529108 1.564330 19 1 0 -3.259960 -1.967582 0.963412 20 1 0 -3.500098 -0.871828 -1.181724 21 1 0 -3.389365 1.632323 -1.428696 22 1 0 -0.884289 1.911449 -0.864356 23 1 0 3.259959 1.967582 0.963418 24 1 0 4.655659 0.069056 -0.107931 25 1 0 3.013737 -1.797448 0.293388 26 1 0 1.269916 -0.535034 -1.908293 27 1 0 -1.269919 0.535027 -1.908295 28 1 0 -3.013732 1.797449 0.293389 29 1 0 -4.655659 -0.069049 -0.107927 30 1 0 -3.277015 -0.438199 1.856418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340356 0.000000 3 C 2.501499 1.499564 0.000000 4 C 2.866525 2.527650 1.536847 0.000000 5 C 2.526821 2.862517 2.527960 1.534218 0.000000 6 C 1.506153 2.505316 2.990805 2.528901 1.535823 7 C 1.485045 2.467695 3.873263 4.341721 3.861831 8 C 2.467695 3.325108 4.697693 5.249835 4.571454 9 C 3.873263 4.697693 6.129649 6.709360 6.014170 10 C 4.341722 5.249835 6.709360 7.166211 6.541837 11 C 3.861830 4.571451 6.014168 6.541833 6.213971 12 C 2.524840 3.333726 4.685823 5.063844 4.774623 13 H 2.122499 1.088399 2.195185 3.494545 3.942558 14 H 3.119748 2.131561 1.110712 2.180169 2.920114 15 H 3.154220 2.922785 2.174475 1.106947 2.172906 16 H 3.466984 3.917049 3.490349 2.179664 1.104969 17 H 2.153743 3.312072 3.912483 3.479930 2.177754 18 H 2.708569 3.414246 4.602815 5.170279 4.396593 19 H 4.551732 5.470897 6.823518 7.286213 6.401438 20 H 4.516213 5.612919 6.990972 7.215077 6.429021 21 H 4.688713 5.398666 6.774660 7.198321 6.916130 22 H 2.673344 3.084168 4.322456 4.805638 4.857746 23 H 3.304062 2.146845 1.108141 2.176481 3.476555 24 H 3.918533 3.464751 2.179293 1.104821 2.179341 25 H 2.913415 3.142283 2.781341 2.172768 1.107220 26 H 2.136320 3.117554 3.578930 2.915498 2.181400 27 H 2.881299 3.892465 5.071463 5.118692 4.677385 28 H 4.162502 4.579111 6.037428 6.802066 6.650654 29 H 5.402213 6.231678 7.713003 8.239184 7.639482 30 H 4.414833 4.975418 6.417638 7.212194 6.671430 6 7 8 9 10 6 C 0.000000 7 C 2.524839 0.000000 8 C 3.333725 1.340356 0.000000 9 C 4.685822 2.501499 1.499563 0.000000 10 C 5.063847 2.866526 2.527651 1.536847 0.000000 11 C 4.774623 2.526820 2.862516 2.527960 1.534218 12 C 3.366902 1.506153 2.505316 2.990805 2.528900 13 H 3.501728 2.708570 3.414247 4.602816 5.170278 14 H 3.589005 4.414833 4.975417 6.417637 7.212193 15 H 2.782909 4.516208 5.612916 6.990968 7.215073 16 H 2.177308 4.688712 5.398668 6.774661 7.198324 17 H 1.108387 2.673345 3.084168 4.322456 4.805645 18 H 3.425478 2.122498 1.088399 2.195186 3.494546 19 H 5.119366 3.304061 2.146845 1.108141 2.176481 20 H 4.911895 3.154223 2.922788 2.174474 1.106946 21 H 5.461997 3.466984 3.917049 3.490350 2.179664 22 H 3.648455 2.153743 3.312073 3.912485 3.479930 23 H 3.905890 4.551733 5.470897 6.823517 7.286213 24 H 3.490423 5.402213 6.231680 7.713004 8.239184 25 H 2.173544 4.162506 4.579117 6.037434 6.802073 26 H 1.109766 2.881296 3.892461 5.071459 5.118691 27 H 3.216823 2.136320 3.117551 3.578926 2.915495 28 H 5.322176 2.913413 3.142281 2.781342 2.172768 29 H 6.167487 3.918533 3.464751 2.179293 1.104821 30 H 5.443142 3.119750 2.131561 1.110712 2.180169 11 12 13 14 15 11 C 0.000000 12 C 1.535822 0.000000 13 H 4.396590 3.425479 0.000000 14 H 6.671427 5.443143 2.611995 0.000000 15 H 6.429013 4.911888 3.823675 3.077029 0.000000 16 H 6.916129 5.461995 5.004178 3.884796 2.518736 17 H 4.857750 3.648458 4.211573 4.318395 3.832730 18 H 3.942556 3.501727 3.570916 4.646021 5.732218 19 H 3.476554 3.905888 5.484061 7.022624 7.639515 20 H 2.172905 2.782909 5.732221 7.541599 7.214085 21 H 1.104969 2.177309 5.249273 7.527186 6.935702 22 H 2.177754 1.108387 3.050672 5.185512 4.517115 23 H 6.401436 5.119368 2.453653 1.771091 2.420735 24 H 7.639478 6.167485 4.343964 2.428084 1.769975 25 H 6.650657 5.322178 4.130078 2.740526 3.088293 26 H 4.677383 3.216820 4.054749 4.375919 2.735117 27 H 2.181400 1.109766 4.225030 5.903985 4.836771 28 H 1.107220 2.173544 4.144344 6.622999 6.742598 29 H 2.179341 3.490422 6.038081 8.187995 8.279770 30 H 2.920116 3.589008 4.646024 6.612365 7.541596 16 17 18 19 20 16 H 0.000000 17 H 2.582982 0.000000 18 H 5.249276 3.050669 0.000000 19 H 7.074470 4.529756 2.453655 0.000000 20 H 6.935709 4.517127 3.823679 2.420733 0.000000 21 H 7.523901 5.580412 5.004178 4.324146 2.518736 22 H 5.580404 4.212181 4.211574 4.902186 3.832729 23 H 4.324147 4.902186 5.484060 7.615435 7.639519 24 H 2.498520 4.326406 6.038085 8.243342 8.279775 25 H 1.770295 2.426496 4.144350 6.311668 6.742609 26 H 2.434361 1.770044 4.225026 5.551455 4.836773 27 H 5.161040 3.422823 4.054747 4.297675 2.735114 28 H 7.465156 5.503718 4.130074 3.832104 3.088293 29 H 8.301246 5.887079 4.343965 2.588469 1.769976 30 H 7.527188 5.185512 2.611993 1.771090 3.077028 21 22 23 24 25 21 H 0.000000 22 H 2.582982 0.000000 23 H 7.074469 4.529757 0.000000 24 H 8.301243 5.887072 2.588468 0.000000 25 H 7.465161 5.503717 3.832103 2.518095 0.000000 26 H 5.161041 3.422818 4.297683 3.881943 3.079286 27 H 2.434364 1.770044 5.551462 6.210548 5.351407 28 H 1.770295 2.426499 6.311662 7.871973 7.018096 29 H 2.498520 4.326406 8.243340 9.312342 7.871979 30 H 3.884798 4.318402 7.022625 8.187997 6.623005 26 27 28 29 30 26 H 0.000000 27 H 2.756046 0.000000 28 H 5.351404 3.079287 0.000000 29 H 6.210547 3.881941 2.518094 0.000000 30 H 5.903982 4.375919 2.740529 2.428081 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742360 0.015525 0.088013 2 6 0 1.427905 0.851571 0.880232 3 6 0 2.925802 0.912594 0.915868 4 6 0 3.576432 0.218575 -0.291160 5 6 0 2.895779 -1.125979 -0.578756 6 6 0 1.402339 -0.931372 -0.879617 7 6 0 -0.742360 -0.015527 0.088012 8 6 0 -1.427905 -0.851571 0.880231 9 6 0 -2.925803 -0.912595 0.915866 10 6 0 -3.576433 -0.218572 -0.291160 11 6 0 -2.895777 1.125980 -0.578755 12 6 0 -1.402339 0.931370 -0.879620 13 1 0 0.921512 1.529273 1.564995 14 1 0 3.276936 0.438780 1.857083 15 1 0 3.499937 0.872457 -1.181058 16 1 0 3.389657 -1.631714 -1.428033 17 1 0 0.884634 -1.911296 -0.863684 18 1 0 -0.921512 -1.529272 1.564995 19 1 0 -3.259609 -1.968163 0.964077 20 1 0 -3.499943 -0.872452 -1.181058 21 1 0 -3.389656 1.631719 -1.428031 22 1 0 -0.884630 1.911291 -0.863691 23 1 0 3.259608 1.968163 0.964083 24 1 0 4.655646 0.069886 -0.107266 25 1 0 3.014058 -1.796911 0.294053 26 1 0 1.270011 -0.534808 -1.907628 27 1 0 -1.270014 0.534800 -1.907630 28 1 0 -3.014052 1.796912 0.294054 29 1 0 -4.655647 -0.069879 -0.107262 30 1 0 -3.276937 -0.438783 1.857083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2834990 0.4680506 0.4567156 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6939949544 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153923142002E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9996 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 -0.000050258 0.000025747 0.000024493 2 6 0.000035092 -0.000024701 -0.000028985 3 6 -0.000023952 0.000019715 0.000031007 4 6 0.000056205 0.000006165 -0.000012529 5 6 -0.000020103 -0.000025132 -0.000021010 6 6 0.000029448 0.000008474 -0.000005255 7 6 0.000050201 -0.000025758 0.000024592 8 6 -0.000034879 0.000024750 -0.000029020 9 6 0.000023699 -0.000019517 0.000030958 10 6 -0.000056227 -0.000006105 -0.000012118 11 6 0.000019837 0.000025385 -0.000021373 12 6 -0.000029260 -0.000008650 -0.000005229 13 1 -0.000012864 0.000015045 0.000003950 14 1 0.000001681 0.000000105 -0.000008481 15 1 -0.000008598 0.000003064 -0.000003374 16 1 -0.000001378 0.000002124 0.000010079 17 1 -0.000011725 -0.000011178 -0.000000192 18 1 0.000012804 -0.000015091 0.000003971 19 1 -0.000008647 0.000002050 0.000013242 20 1 0.000008580 -0.000003172 -0.000003569 21 1 0.000001515 -0.000002253 0.000010217 22 1 0.000011692 0.000011276 -0.000000188 23 1 0.000008653 -0.000002244 0.000013211 24 1 -0.000017495 0.000007508 -0.000010272 25 1 0.000002586 -0.000005062 0.000008621 26 1 -0.000004276 -0.000008578 -0.000001312 27 1 0.000004237 0.000008624 -0.000001306 28 1 -0.000002525 0.000005071 0.000008717 29 1 0.000017589 -0.000007554 -0.000010362 30 1 -0.000001633 -0.000000111 -0.000008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056227 RMS 0.000018887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032881 RMS 0.000008491 Search for a local minimum. Step number 6 out of a maximum of 180 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 1 2 3 4 5 6 DE= -2.84D-07 DEPred=-8.59D-08 R= 3.30D+00 Trust test= 3.30D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00522 0.00562 0.00565 0.00780 Eigenvalues --- 0.01220 0.01224 0.01309 0.01690 0.01761 Eigenvalues --- 0.01765 0.02943 0.03007 0.03022 0.03100 Eigenvalues --- 0.04112 0.04133 0.04174 0.04266 0.04854 Eigenvalues --- 0.04864 0.05230 0.05264 0.05735 0.05738 Eigenvalues --- 0.05899 0.05982 0.07445 0.07466 0.08017 Eigenvalues --- 0.08021 0.08040 0.08049 0.09407 0.09448 Eigenvalues --- 0.09458 0.09480 0.09480 0.09524 0.11819 Eigenvalues --- 0.11888 0.12198 0.12223 0.15997 0.16059 Eigenvalues --- 0.18668 0.18702 0.19125 0.19176 0.23147 Eigenvalues --- 0.23518 0.24993 0.25589 0.27989 0.28013 Eigenvalues --- 0.28079 0.28247 0.28255 0.30205 0.31172 Eigenvalues --- 0.31680 0.31891 0.32530 0.32542 0.32629 Eigenvalues --- 0.32640 0.32755 0.32799 0.32801 0.32853 Eigenvalues --- 0.32889 0.32915 0.32922 0.33083 0.33146 Eigenvalues --- 0.33172 0.33192 0.33789 0.34303 0.34919 Eigenvalues --- 0.34986 0.45413 0.54989 0.57647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.47073478D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.34034 -1.32183 -0.62872 0.60636 0.00384 Iteration 1 RMS(Cart)= 0.01054418 RMS(Int)= 0.00002967 Iteration 2 RMS(Cart)= 0.00004573 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 0.00000 0.00000 0.00000 0.00000 2.53291 R2 2.84622 0.00002 0.00003 0.00000 0.00003 2.84624 R3 2.80633 -0.00002 -0.00006 -0.00004 -0.00010 2.80623 R4 2.83376 0.00000 -0.00004 0.00000 -0.00004 2.83373 R5 2.05678 0.00002 0.00007 -0.00001 0.00006 2.05684 R6 2.90422 0.00003 0.00002 0.00001 0.00003 2.90425 R7 2.09894 -0.00001 -0.00004 0.00000 -0.00004 2.09890 R8 2.09408 0.00000 0.00005 0.00000 0.00005 2.09413 R9 2.89925 0.00003 0.00003 0.00000 0.00003 2.89928 R10 2.09183 0.00001 0.00003 -0.00001 0.00002 2.09184 R11 2.08781 -0.00002 -0.00003 -0.00001 -0.00004 2.08777 R12 2.90228 0.00000 -0.00004 -0.00001 -0.00005 2.90224 R13 2.08809 -0.00001 -0.00002 -0.00002 -0.00004 2.08805 R14 2.09234 0.00001 0.00003 0.00000 0.00002 2.09237 R15 2.09455 0.00002 0.00004 -0.00002 0.00002 2.09457 R16 2.09715 0.00000 0.00003 -0.00001 0.00001 2.09717 R17 2.53291 0.00000 0.00000 0.00000 0.00000 2.53291 R18 2.84622 0.00002 0.00002 0.00000 0.00003 2.84624 R19 2.83376 0.00000 -0.00004 0.00000 -0.00004 2.83373 R20 2.05678 0.00002 0.00007 -0.00001 0.00006 2.05684 R21 2.90422 0.00003 0.00002 0.00001 0.00003 2.90425 R22 2.09408 0.00000 0.00005 0.00000 0.00005 2.09413 R23 2.09894 -0.00001 -0.00004 0.00000 -0.00004 2.09890 R24 2.89925 0.00003 0.00003 0.00000 0.00003 2.89928 R25 2.09183 0.00001 0.00003 -0.00001 0.00002 2.09184 R26 2.08781 -0.00002 -0.00003 -0.00001 -0.00004 2.08777 R27 2.90228 0.00000 -0.00003 -0.00001 -0.00005 2.90224 R28 2.08809 -0.00001 -0.00002 -0.00002 -0.00004 2.08805 R29 2.09234 0.00001 0.00003 0.00000 0.00002 2.09237 R30 2.09455 0.00002 0.00004 -0.00002 0.00002 2.09457 R31 2.09715 0.00000 0.00003 -0.00001 0.00001 2.09717 A1 2.15046 -0.00001 -0.00016 0.00000 -0.00016 2.15031 A2 2.12280 0.00003 0.00013 0.00000 0.00013 2.12293 A3 2.00970 -0.00002 0.00003 0.00000 0.00002 2.00972 A4 2.15355 0.00002 0.00013 -0.00001 0.00012 2.15367 A5 2.12031 -0.00001 -0.00004 0.00000 -0.00004 2.12027 A6 2.00916 0.00000 -0.00010 0.00001 -0.00008 2.00907 A7 1.96692 -0.00001 0.00010 -0.00001 0.00009 1.96701 A8 1.89501 0.00001 0.00010 -0.00003 0.00007 1.89508 A9 1.91845 0.00000 -0.00008 0.00002 -0.00006 1.91839 A10 1.91672 0.00000 -0.00001 0.00000 -0.00001 1.91671 A11 1.91432 0.00000 -0.00008 0.00002 -0.00006 1.91426 A12 1.84860 -0.00001 -0.00003 0.00000 -0.00003 1.84857 A13 1.93389 -0.00001 -0.00001 -0.00001 -0.00001 1.93388 A14 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A15 1.92153 0.00000 0.00001 0.00001 0.00002 1.92155 A16 1.91381 0.00000 -0.00003 0.00000 -0.00003 1.91378 A17 1.92476 0.00000 0.00002 0.00000 0.00002 1.92478 A18 1.85544 0.00000 0.00002 0.00000 0.00002 1.85545 A19 1.93594 0.00000 -0.00018 0.00003 -0.00015 1.93578 A20 1.92505 0.00000 0.00005 -0.00001 0.00003 1.92509 A21 1.91335 0.00000 -0.00005 0.00003 -0.00002 1.91332 A22 1.91990 0.00000 0.00008 -0.00002 0.00007 1.91997 A23 1.91249 0.00000 0.00004 0.00000 0.00004 1.91253 A24 1.85541 0.00000 0.00007 -0.00002 0.00005 1.85546 A25 1.96049 0.00001 -0.00016 0.00003 -0.00013 1.96036 A26 1.91975 -0.00001 0.00015 0.00003 0.00018 1.91993 A27 1.89465 0.00000 -0.00003 -0.00006 -0.00009 1.89455 A28 1.91702 0.00000 0.00014 -0.00001 0.00013 1.91715 A29 1.92058 0.00000 0.00002 0.00002 0.00005 1.92063 A30 1.84787 0.00000 -0.00011 -0.00002 -0.00013 1.84774 A31 2.12280 0.00003 0.00013 0.00000 0.00013 2.12293 A32 2.00970 -0.00002 0.00003 0.00000 0.00002 2.00972 A33 2.15046 -0.00001 -0.00016 0.00000 -0.00016 2.15030 A34 2.15355 0.00002 0.00013 -0.00001 0.00012 2.15367 A35 2.12031 -0.00001 -0.00004 0.00000 -0.00004 2.12027 A36 2.00916 0.00000 -0.00010 0.00001 -0.00008 2.00907 A37 1.96692 -0.00001 0.00010 -0.00001 0.00009 1.96701 A38 1.91845 0.00000 -0.00008 0.00002 -0.00006 1.91839 A39 1.89501 0.00001 0.00010 -0.00003 0.00007 1.89508 A40 1.91432 0.00000 -0.00008 0.00002 -0.00006 1.91426 A41 1.91672 0.00000 -0.00001 0.00000 -0.00001 1.91671 A42 1.84860 -0.00001 -0.00003 0.00000 -0.00003 1.84857 A43 1.93389 -0.00001 0.00000 -0.00001 -0.00001 1.93388 A44 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A45 1.92153 0.00000 0.00001 0.00001 0.00002 1.92155 A46 1.91381 0.00000 -0.00003 0.00000 -0.00003 1.91378 A47 1.92476 0.00000 0.00002 0.00000 0.00002 1.92478 A48 1.85544 0.00000 0.00002 0.00000 0.00002 1.85545 A49 1.93594 0.00000 -0.00018 0.00003 -0.00015 1.93578 A50 1.92505 0.00000 0.00005 -0.00001 0.00003 1.92509 A51 1.91335 0.00000 -0.00005 0.00003 -0.00002 1.91332 A52 1.91990 0.00000 0.00008 -0.00002 0.00007 1.91997 A53 1.91249 0.00000 0.00004 0.00000 0.00004 1.91253 A54 1.85541 0.00000 0.00007 -0.00002 0.00005 1.85546 A55 1.96049 0.00001 -0.00016 0.00003 -0.00013 1.96036 A56 1.91975 -0.00001 0.00015 0.00003 0.00018 1.91993 A57 1.89464 0.00000 -0.00003 -0.00006 -0.00009 1.89455 A58 1.91702 0.00000 0.00013 -0.00001 0.00012 1.91715 A59 1.92058 0.00000 0.00002 0.00002 0.00005 1.92063 A60 1.84787 0.00000 -0.00012 -0.00002 -0.00013 1.84774 D1 -0.02768 0.00000 0.00002 -0.00002 -0.00001 -0.02769 D2 3.13436 0.00000 0.00038 -0.00010 0.00028 3.13464 D3 3.13757 0.00001 0.00003 0.00006 0.00009 3.13765 D4 0.01642 0.00000 0.00039 -0.00002 0.00037 0.01679 D5 0.28733 0.00000 0.00104 -0.00012 0.00092 0.28826 D6 2.42834 0.00000 0.00121 -0.00009 0.00112 2.42946 D7 -1.84046 -0.00001 0.00114 -0.00013 0.00101 -1.83945 D8 -2.87651 0.00000 0.00103 -0.00020 0.00084 -2.87567 D9 -0.73550 0.00000 0.00120 -0.00016 0.00104 -0.73447 D10 1.27888 -0.00001 0.00113 -0.00020 0.00093 1.27981 D11 -1.60712 -0.00001 -0.01303 -0.00367 -0.01671 -1.62382 D12 1.55634 -0.00001 -0.01302 -0.00360 -0.01662 1.53972 D13 1.55634 -0.00001 -0.01302 -0.00360 -0.01662 1.53972 D14 -1.56339 -0.00001 -0.01300 -0.00353 -0.01653 -1.57992 D15 0.27337 0.00000 -0.00093 0.00014 -0.00079 0.27258 D16 -1.85399 0.00000 -0.00105 0.00016 -0.00088 -1.85488 D17 2.41444 0.00000 -0.00102 0.00017 -0.00085 2.41359 D18 -2.88748 0.00001 -0.00127 0.00021 -0.00106 -2.88854 D19 1.26834 0.00001 -0.00139 0.00023 -0.00115 1.26719 D20 -0.74641 0.00001 -0.00136 0.00024 -0.00112 -0.74753 D21 -0.76804 0.00000 0.00075 -0.00010 0.00065 -0.76739 D22 1.34628 0.00000 0.00070 -0.00010 0.00060 1.34688 D23 -2.90198 0.00000 0.00073 -0.00010 0.00063 -2.90135 D24 1.34700 0.00000 0.00094 -0.00014 0.00079 1.34780 D25 -2.82186 0.00000 0.00089 -0.00015 0.00074 -2.82112 D26 -0.78693 0.00000 0.00091 -0.00014 0.00077 -0.78616 D27 -2.91143 0.00000 0.00085 -0.00013 0.00072 -2.91071 D28 -0.79710 -0.00001 0.00080 -0.00013 0.00067 -0.79644 D29 1.23783 0.00000 0.00082 -0.00013 0.00069 1.23852 D30 1.04021 0.00000 0.00026 -0.00004 0.00022 1.04043 D31 -3.11141 0.00000 0.00027 -0.00005 0.00022 -3.11119 D32 -1.07414 0.00000 0.00035 -0.00007 0.00028 -1.07386 D33 -1.07352 0.00000 0.00029 -0.00003 0.00026 -1.07326 D34 1.05804 0.00000 0.00031 -0.00005 0.00026 1.05830 D35 3.09531 0.00000 0.00039 -0.00007 0.00033 3.09564 D36 -3.11093 0.00000 0.00027 -0.00003 0.00025 -3.11068 D37 -0.97936 0.00000 0.00029 -0.00004 0.00025 -0.97912 D38 1.05791 0.00000 0.00037 -0.00006 0.00031 1.05822 D39 -0.78264 0.00000 -0.00113 0.00014 -0.00099 -0.78364 D40 -2.92519 0.00000 -0.00131 0.00009 -0.00122 -2.92641 D41 1.33033 0.00000 -0.00126 0.00010 -0.00117 1.32916 D42 -2.91721 0.00000 -0.00113 0.00015 -0.00098 -2.91818 D43 1.22343 0.00000 -0.00130 0.00010 -0.00121 1.22222 D44 -0.80424 0.00000 -0.00126 0.00011 -0.00115 -0.80539 D45 1.33222 0.00000 -0.00128 0.00019 -0.00109 1.33112 D46 -0.81033 0.00000 -0.00146 0.00014 -0.00132 -0.81166 D47 -2.83800 0.00000 -0.00141 0.00015 -0.00127 -2.83927 D48 3.13756 0.00001 0.00003 0.00006 0.00009 3.13765 D49 0.01642 0.00000 0.00039 -0.00002 0.00037 0.01679 D50 -0.02768 0.00000 0.00001 -0.00002 -0.00001 -0.02769 D51 3.13436 0.00000 0.00038 -0.00010 0.00028 3.13464 D52 -2.87651 0.00000 0.00104 -0.00020 0.00084 -2.87567 D53 -0.73550 0.00000 0.00120 -0.00016 0.00104 -0.73446 D54 1.27889 -0.00001 0.00113 -0.00020 0.00093 1.27982 D55 0.28734 0.00000 0.00105 -0.00012 0.00093 0.28826 D56 2.42835 0.00000 0.00122 -0.00009 0.00113 2.42947 D57 -1.84046 -0.00001 0.00114 -0.00013 0.00102 -1.83944 D58 0.27337 0.00000 -0.00093 0.00013 -0.00079 0.27257 D59 2.41444 0.00000 -0.00102 0.00017 -0.00086 2.41358 D60 -1.85400 0.00000 -0.00105 0.00016 -0.00089 -1.85488 D61 -2.88748 0.00001 -0.00127 0.00021 -0.00106 -2.88854 D62 -0.74641 0.00001 -0.00136 0.00024 -0.00112 -0.74754 D63 1.26834 0.00001 -0.00139 0.00023 -0.00116 1.26718 D64 -0.76804 0.00000 0.00076 -0.00010 0.00066 -0.76738 D65 1.34629 0.00000 0.00071 -0.00010 0.00061 1.34689 D66 -2.90197 0.00000 0.00073 -0.00010 0.00063 -2.90134 D67 -2.91142 0.00000 0.00085 -0.00013 0.00072 -2.91070 D68 -0.79710 -0.00001 0.00080 -0.00013 0.00067 -0.79643 D69 1.23783 0.00000 0.00082 -0.00013 0.00069 1.23852 D70 1.34701 0.00000 0.00094 -0.00014 0.00080 1.34780 D71 -2.82185 0.00000 0.00089 -0.00015 0.00075 -2.82111 D72 -0.78692 0.00000 0.00091 -0.00014 0.00077 -0.78616 D73 1.04021 0.00000 0.00026 -0.00004 0.00022 1.04043 D74 -3.11141 0.00000 0.00027 -0.00005 0.00022 -3.11119 D75 -1.07414 0.00000 0.00035 -0.00007 0.00028 -1.07386 D76 -1.07352 0.00000 0.00029 -0.00003 0.00026 -1.07326 D77 1.05804 0.00000 0.00031 -0.00005 0.00026 1.05830 D78 3.09531 0.00000 0.00039 -0.00007 0.00033 3.09564 D79 -3.11093 0.00000 0.00027 -0.00003 0.00025 -3.11068 D80 -0.97937 0.00000 0.00029 -0.00004 0.00025 -0.97912 D81 1.05790 0.00000 0.00037 -0.00006 0.00031 1.05822 D82 -0.78265 0.00000 -0.00113 0.00014 -0.00100 -0.78364 D83 -2.92520 0.00000 -0.00131 0.00009 -0.00123 -2.92642 D84 1.33032 0.00000 -0.00126 0.00010 -0.00117 1.32915 D85 -2.91721 0.00000 -0.00113 0.00015 -0.00098 -2.91819 D86 1.22343 0.00000 -0.00131 0.00010 -0.00121 1.22222 D87 -0.80424 0.00000 -0.00126 0.00011 -0.00115 -0.80539 D88 1.33221 0.00000 -0.00129 0.00019 -0.00110 1.33112 D89 -0.81034 0.00000 -0.00146 0.00014 -0.00133 -0.81166 D90 -2.83801 0.00000 -0.00142 0.00015 -0.00127 -2.83927 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.034247 0.001800 NO RMS Displacement 0.010546 0.001200 NO Predicted change in Energy=-1.337497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742331 0.015696 0.086139 2 6 0 1.427696 0.858425 0.871406 3 6 0 2.925553 0.920157 0.906703 4 6 0 3.576671 0.215379 -0.293830 5 6 0 2.895866 -1.131527 -0.569905 6 6 0 1.402739 -0.939008 -0.873518 7 6 0 -0.742331 -0.015699 0.086138 8 6 0 -1.427697 -0.858426 0.871404 9 6 0 -2.925554 -0.920157 0.906701 10 6 0 -3.576673 -0.215374 -0.293829 11 6 0 -2.895863 1.131530 -0.569904 12 6 0 -1.402737 0.939003 -0.873522 13 1 0 0.921106 1.541518 1.550694 14 1 0 3.276730 0.455125 1.852250 15 1 0 3.500724 0.861396 -1.189511 16 1 0 3.390185 -1.644963 -1.414266 17 1 0 0.884732 -1.918643 -0.850508 18 1 0 -0.921108 -1.541518 1.550695 19 1 0 -3.259026 -1.976254 0.945289 20 1 0 -3.500733 -0.861389 -1.189511 21 1 0 -3.390182 1.644970 -1.414262 22 1 0 -0.884726 1.918636 -0.850521 23 1 0 3.259025 1.976253 0.945298 24 1 0 4.655745 0.068115 -0.108101 25 1 0 3.013308 -1.794643 0.308986 26 1 0 1.271291 -0.550404 -1.904686 27 1 0 -1.271296 0.550392 -1.904688 28 1 0 -3.013298 1.794644 0.308988 29 1 0 -4.655745 -0.068104 -0.108094 30 1 0 -3.276732 -0.455131 1.852249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340358 0.000000 3 C 2.501566 1.499544 0.000000 4 C 2.866659 2.527721 1.536863 0.000000 5 C 2.526703 2.862309 2.527976 1.534233 0.000000 6 C 1.506167 2.505224 2.990760 2.528761 1.535798 7 C 1.484994 2.467743 3.873310 4.341837 3.861599 8 C 2.467743 3.331794 4.702701 5.249241 4.565650 9 C 3.873310 4.702700 6.133695 6.708923 6.009491 10 C 4.341839 5.249240 6.708923 7.166302 6.542883 11 C 3.861597 4.565646 6.009487 6.542877 6.218163 12 C 2.524830 3.326051 4.680134 5.064996 4.780928 13 H 2.122502 1.088431 2.195136 3.494702 3.942308 14 H 3.120164 2.131580 1.110692 2.180161 2.920506 15 H 3.154556 2.923154 2.174486 1.106955 2.172903 16 H 3.467006 3.916964 3.490361 2.179685 1.104949 17 H 2.153893 3.312387 3.912995 3.480011 2.177832 18 H 2.708665 3.426082 4.612089 5.169040 4.385696 19 H 4.551578 5.477794 6.829327 7.284602 6.394692 20 H 4.516653 5.612001 6.990363 7.214660 6.432213 21 H 4.688646 5.390257 6.767624 7.199731 6.923603 22 H 2.673168 3.071868 4.313123 4.807812 4.865709 23 H 3.303889 2.146803 1.108166 2.176469 3.476496 24 H 3.918582 3.464725 2.179304 1.104800 2.179352 25 H 2.912786 3.141536 2.781205 2.172775 1.107232 26 H 2.136270 3.117041 3.578134 2.914799 2.181419 27 H 2.881664 3.884088 5.064997 5.119558 4.687829 28 H 4.161619 4.573319 6.032574 6.803320 6.652305 29 H 5.402219 6.231062 7.712493 8.239389 7.640090 30 H 4.415166 4.981880 6.422913 7.212792 6.665232 6 7 8 9 10 6 C 0.000000 7 C 2.524829 0.000000 8 C 3.326051 1.340358 0.000000 9 C 4.680134 2.501566 1.499544 0.000000 10 C 5.065000 2.866660 2.527723 1.536863 0.000000 11 C 4.780929 2.526702 2.862307 2.527976 1.534233 12 C 3.376036 1.506167 2.505223 2.990760 2.528760 13 H 3.501683 2.708666 3.426083 4.612089 5.169037 14 H 3.589604 4.415164 4.981878 6.422912 7.212791 15 H 2.782598 4.516646 5.611996 6.990357 7.214654 16 H 2.177320 4.688645 5.390261 6.767628 7.199737 17 H 1.108397 2.673170 3.071868 4.313124 4.807822 18 H 3.411757 2.122501 1.088431 2.195136 3.494704 19 H 5.110381 3.303888 2.146803 1.108166 2.176468 20 H 4.914256 3.154561 2.923159 2.174486 1.106955 21 H 5.471876 3.467006 3.916964 3.490362 2.179685 22 H 3.660485 2.153894 3.312389 3.912999 3.480012 23 H 3.905463 4.551580 5.477795 6.829327 7.284602 24 H 3.490302 5.402219 6.231065 7.712496 8.239391 25 H 2.173559 4.161625 4.573330 6.032585 6.803332 26 H 1.109774 2.881659 3.884082 5.064990 5.119556 27 H 3.229874 2.136270 3.117037 3.578127 2.914795 28 H 5.326590 2.912782 3.141532 2.781206 2.172775 29 H 6.168433 3.918582 3.464725 2.179304 1.104800 30 H 5.437039 3.120167 2.131580 1.110692 2.180161 11 12 13 14 15 11 C 0.000000 12 C 1.535798 0.000000 13 H 4.385689 3.411758 0.000000 14 H 6.665227 5.437038 2.611542 0.000000 15 H 6.432201 4.914245 3.824359 3.076936 0.000000 16 H 6.923601 5.471872 5.004098 3.885018 2.518843 17 H 4.865716 3.660490 4.211866 4.319876 3.832356 18 H 3.942306 3.501682 3.591498 4.658257 5.730211 19 H 3.476496 3.905459 5.496794 7.032090 7.635696 20 H 2.172903 2.782597 5.730213 7.544503 7.210297 21 H 1.104949 2.177320 5.233437 7.518879 6.938954 22 H 2.177832 1.108397 3.028049 5.173447 4.523808 23 H 6.394688 5.110384 2.453847 1.771075 2.420482 24 H 7.640084 6.168429 4.343967 2.427845 1.769976 25 H 6.652310 5.326594 4.129058 2.740896 3.088302 26 H 4.687826 3.229870 4.054431 4.375778 2.734049 27 H 2.181419 1.109774 4.210537 5.899847 4.835326 28 H 1.107232 2.173559 4.133453 6.613654 6.748995 29 H 2.179352 3.490302 6.036864 8.187849 8.280182 30 H 2.920511 3.589610 4.658260 6.616376 7.544498 16 17 18 19 20 16 H 0.000000 17 H 2.582637 0.000000 18 H 5.233444 3.028045 0.000000 19 H 7.063233 4.516519 2.453849 0.000000 20 H 6.938966 4.523827 3.824365 2.420479 0.000000 21 H 7.536380 5.593929 5.004098 4.324112 2.518843 22 H 5.593917 4.225600 4.211867 4.902286 3.832355 23 H 4.324113 4.902286 5.496792 7.622815 7.635702 24 H 2.498468 4.326536 6.036870 8.242128 8.280190 25 H 1.770321 2.427064 4.133466 6.307142 6.749014 26 H 2.434806 1.769971 4.210531 5.538879 4.835328 27 H 5.175857 3.443238 4.054428 4.296206 2.734043 28 H 7.470281 5.507048 4.129052 3.832093 3.088302 29 H 8.302382 5.888341 4.343967 2.588721 1.769977 30 H 7.518883 5.173447 2.611539 1.771075 3.076935 21 22 23 24 25 21 H 0.000000 22 H 2.582635 0.000000 23 H 7.063230 4.516521 0.000000 24 H 8.302377 5.888330 2.588719 0.000000 25 H 7.470288 5.507047 3.832091 2.518218 0.000000 26 H 5.175858 3.443229 4.296218 3.881341 3.079463 27 H 2.434809 1.769971 5.538891 6.212095 5.362590 28 H 1.770321 2.427067 6.307131 7.872044 7.014482 29 H 2.498468 4.326536 8.242124 9.312486 7.872056 30 H 3.885021 4.319888 7.032091 8.187853 6.613664 26 27 28 29 30 26 H 0.000000 27 H 2.770650 0.000000 28 H 5.362584 3.079464 0.000000 29 H 6.212094 3.881338 2.518218 0.000000 30 H 5.899843 4.375778 2.740902 2.427842 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742327 0.015889 0.087204 2 6 0 1.427473 0.858796 0.872470 3 6 0 2.925314 0.920917 0.907768 4 6 0 3.576615 0.216309 -0.292766 5 6 0 2.896160 -1.130774 -0.568841 6 6 0 1.402983 -0.938644 -0.872453 7 6 0 -0.742327 -0.015892 0.087202 8 6 0 -1.427474 -0.858797 0.872469 9 6 0 -2.925315 -0.920918 0.907765 10 6 0 -3.576617 -0.216303 -0.292765 11 6 0 -2.896157 1.130777 -0.568839 12 6 0 -1.402981 0.938639 -0.872458 13 1 0 0.920705 1.541758 1.551758 14 1 0 3.276612 0.455977 1.853314 15 1 0 3.500500 0.862307 -1.188446 16 1 0 3.390612 -1.644081 -1.413202 17 1 0 0.885231 -1.918413 -0.849444 18 1 0 -0.920707 -1.541757 1.551759 19 1 0 -3.258512 -1.977101 0.946354 20 1 0 -3.500509 -0.862299 -1.188447 21 1 0 -3.390609 1.644088 -1.413197 22 1 0 -0.885225 1.918406 -0.849457 23 1 0 3.258511 1.977100 0.946363 24 1 0 4.655727 0.069325 -0.107036 25 1 0 3.013775 -1.793859 0.310050 26 1 0 1.271434 -0.550073 -1.903621 27 1 0 -1.271439 0.550061 -1.903624 28 1 0 -3.013765 1.793861 0.310053 29 1 0 -4.655727 -0.069314 -0.107030 30 1 0 -3.276613 -0.455983 1.853314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2835882 0.4686977 0.4560758 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6946357838 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153926432864E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9996 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 -0.000025779 0.000003857 0.000014221 2 6 0.000015611 -0.000007920 -0.000003381 3 6 -0.000008186 0.000027704 0.000018035 4 6 0.000042681 0.000006257 -0.000013844 5 6 -0.000011938 -0.000018616 -0.000012322 6 6 0.000019487 0.000001452 -0.000008246 7 6 0.000025825 -0.000003783 0.000014201 8 6 -0.000015599 0.000007826 -0.000003225 9 6 0.000008103 -0.000027691 0.000018035 10 6 -0.000042680 -0.000006281 -0.000013706 11 6 0.000011858 0.000018748 -0.000012428 12 6 -0.000019443 -0.000001469 -0.000008303 13 1 -0.000007541 0.000012472 -0.000008109 14 1 0.000000092 -0.000006047 -0.000001442 15 1 -0.000005687 0.000000763 -0.000000487 16 1 0.000001043 -0.000000767 0.000004739 17 1 -0.000002940 -0.000003956 0.000006238 18 1 0.000007495 -0.000012500 -0.000008122 19 1 -0.000005545 0.000008969 0.000015030 20 1 0.000005675 -0.000000799 -0.000000562 21 1 -0.000000989 0.000000719 0.000004764 22 1 0.000002929 0.000003991 0.000006269 23 1 0.000005564 -0.000008978 0.000014996 24 1 -0.000010149 0.000007025 -0.000008280 25 1 0.000001163 -0.000004985 0.000000449 26 1 -0.000007525 -0.000007947 -0.000002604 27 1 0.000007520 0.000007978 -0.000002603 28 1 -0.000001126 0.000004987 0.000000478 29 1 0.000010129 -0.000007042 -0.000008329 30 1 -0.000000050 0.000006033 -0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042681 RMS 0.000012157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031837 RMS 0.000006828 Search for a local minimum. Step number 7 out of a maximum of 180 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 1 2 3 4 5 6 7 DE= -3.29D-07 DEPred=-1.34D-07 R= 2.46D+00 Trust test= 2.46D+00 RLast= 3.41D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00020 0.00507 0.00522 0.00562 0.00761 Eigenvalues --- 0.01220 0.01233 0.01309 0.01715 0.01761 Eigenvalues --- 0.01809 0.02943 0.03022 0.03030 0.03123 Eigenvalues --- 0.04112 0.04134 0.04174 0.04315 0.04854 Eigenvalues --- 0.04863 0.05230 0.05233 0.05735 0.05741 Eigenvalues --- 0.05899 0.05912 0.07444 0.07458 0.08017 Eigenvalues --- 0.08018 0.08039 0.08040 0.09400 0.09407 Eigenvalues --- 0.09448 0.09481 0.09496 0.09525 0.11805 Eigenvalues --- 0.11818 0.12197 0.12206 0.15997 0.16040 Eigenvalues --- 0.18638 0.18667 0.19125 0.19200 0.22998 Eigenvalues --- 0.23146 0.24527 0.24993 0.27989 0.28013 Eigenvalues --- 0.28078 0.28098 0.28255 0.30063 0.31172 Eigenvalues --- 0.31346 0.31891 0.32472 0.32530 0.32629 Eigenvalues --- 0.32646 0.32690 0.32755 0.32801 0.32858 Eigenvalues --- 0.32889 0.32895 0.32918 0.32922 0.33146 Eigenvalues --- 0.33153 0.33172 0.33607 0.34136 0.34986 Eigenvalues --- 0.35008 0.42612 0.54989 0.57710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.00014705D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.83747 -5.30221 0.39505 3.47336 -1.40367 Iteration 1 RMS(Cart)= 0.01110683 RMS(Int)= 0.00003227 Iteration 2 RMS(Cart)= 0.00005038 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53291 0.00001 0.00003 0.00001 0.00003 2.53294 R2 2.84624 0.00002 0.00013 0.00000 0.00012 2.84637 R3 2.80623 0.00001 -0.00015 0.00011 -0.00004 2.80619 R4 2.83373 0.00001 0.00000 -0.00004 -0.00004 2.83369 R5 2.05684 0.00001 0.00006 -0.00001 0.00005 2.05689 R6 2.90425 0.00003 0.00012 -0.00008 0.00005 2.90430 R7 2.09890 0.00000 -0.00002 0.00001 -0.00001 2.09889 R8 2.09413 -0.00001 0.00001 -0.00003 -0.00002 2.09411 R9 2.89928 0.00003 0.00011 -0.00003 0.00007 2.89935 R10 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 R11 2.08777 -0.00001 -0.00011 0.00002 -0.00009 2.08768 R12 2.90224 0.00000 -0.00004 0.00002 -0.00002 2.90222 R13 2.08805 0.00000 -0.00009 0.00006 -0.00004 2.08801 R14 2.09237 0.00000 0.00003 0.00000 0.00002 2.09239 R15 2.09457 0.00001 0.00001 0.00001 0.00003 2.09459 R16 2.09717 0.00000 -0.00003 0.00004 0.00002 2.09719 R17 2.53291 0.00001 0.00003 0.00001 0.00003 2.53294 R18 2.84624 0.00002 0.00013 0.00000 0.00012 2.84637 R19 2.83373 0.00001 0.00000 -0.00004 -0.00004 2.83369 R20 2.05684 0.00001 0.00006 -0.00001 0.00005 2.05689 R21 2.90425 0.00003 0.00012 -0.00008 0.00005 2.90430 R22 2.09413 -0.00001 0.00001 -0.00003 -0.00002 2.09411 R23 2.09890 0.00000 -0.00002 0.00001 -0.00001 2.09889 R24 2.89928 0.00003 0.00011 -0.00003 0.00007 2.89935 R25 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 R26 2.08777 -0.00001 -0.00011 0.00002 -0.00009 2.08768 R27 2.90224 0.00000 -0.00004 0.00002 -0.00002 2.90222 R28 2.08805 0.00000 -0.00009 0.00006 -0.00004 2.08801 R29 2.09237 0.00000 0.00003 0.00000 0.00002 2.09239 R30 2.09457 0.00001 0.00001 0.00001 0.00003 2.09459 R31 2.09717 0.00000 -0.00003 0.00004 0.00002 2.09718 A1 2.15031 -0.00001 -0.00012 -0.00001 -0.00013 2.15018 A2 2.12293 0.00002 0.00020 -0.00004 0.00016 2.12310 A3 2.00972 -0.00001 -0.00009 0.00005 -0.00004 2.00968 A4 2.15367 0.00001 0.00008 -0.00002 0.00005 2.15373 A5 2.12027 -0.00001 -0.00009 0.00003 -0.00006 2.12021 A6 2.00907 0.00000 0.00001 -0.00001 0.00000 2.00907 A7 1.96701 -0.00001 -0.00015 -0.00003 -0.00018 1.96682 A8 1.89508 0.00000 0.00004 0.00005 0.00009 1.89516 A9 1.91839 0.00000 0.00012 -0.00001 0.00011 1.91850 A10 1.91671 0.00000 -0.00001 0.00000 -0.00001 1.91670 A11 1.91426 0.00000 0.00008 -0.00002 0.00006 1.91432 A12 1.84857 0.00000 -0.00007 0.00002 -0.00005 1.84852 A13 1.93388 -0.00001 -0.00020 -0.00002 -0.00021 1.93366 A14 1.91280 0.00000 -0.00003 0.00001 -0.00002 1.91277 A15 1.92155 0.00000 0.00013 -0.00003 0.00010 1.92165 A16 1.91378 0.00000 -0.00001 0.00002 0.00000 1.91378 A17 1.92478 0.00000 0.00009 0.00000 0.00009 1.92488 A18 1.85545 0.00000 0.00003 0.00002 0.00005 1.85550 A19 1.93578 0.00000 -0.00006 0.00002 -0.00004 1.93574 A20 1.92509 0.00000 0.00002 0.00002 0.00003 1.92512 A21 1.91332 0.00000 0.00002 -0.00007 -0.00005 1.91327 A22 1.91997 0.00000 0.00005 0.00002 0.00007 1.92004 A23 1.91253 0.00000 0.00003 -0.00001 0.00002 1.91254 A24 1.85546 0.00000 -0.00005 0.00002 -0.00003 1.85543 A25 1.96036 0.00001 0.00008 0.00007 0.00015 1.96051 A26 1.91993 -0.00001 0.00009 -0.00004 0.00005 1.91998 A27 1.89455 0.00000 -0.00015 0.00002 -0.00014 1.89441 A28 1.91715 0.00000 0.00006 -0.00003 0.00003 1.91718 A29 1.92063 0.00000 0.00008 -0.00001 0.00007 1.92069 A30 1.84774 0.00000 -0.00017 0.00000 -0.00018 1.84757 A31 2.12293 0.00002 0.00020 -0.00004 0.00017 2.12310 A32 2.00972 -0.00001 -0.00009 0.00005 -0.00004 2.00968 A33 2.15030 -0.00001 -0.00011 -0.00001 -0.00013 2.15018 A34 2.15367 0.00001 0.00008 -0.00002 0.00005 2.15373 A35 2.12027 -0.00001 -0.00009 0.00003 -0.00006 2.12021 A36 2.00907 0.00000 0.00001 -0.00001 0.00000 2.00907 A37 1.96701 -0.00001 -0.00015 -0.00003 -0.00018 1.96682 A38 1.91839 0.00000 0.00012 -0.00001 0.00011 1.91850 A39 1.89508 0.00000 0.00004 0.00005 0.00009 1.89516 A40 1.91426 0.00000 0.00008 -0.00002 0.00006 1.91432 A41 1.91671 0.00000 -0.00001 0.00000 -0.00001 1.91670 A42 1.84857 0.00000 -0.00007 0.00002 -0.00005 1.84852 A43 1.93388 -0.00001 -0.00020 -0.00002 -0.00021 1.93366 A44 1.91280 0.00000 -0.00003 0.00001 -0.00002 1.91277 A45 1.92155 0.00000 0.00013 -0.00003 0.00010 1.92165 A46 1.91378 0.00000 -0.00001 0.00002 0.00000 1.91378 A47 1.92478 0.00000 0.00009 0.00000 0.00009 1.92488 A48 1.85545 0.00000 0.00003 0.00002 0.00005 1.85550 A49 1.93578 0.00000 -0.00006 0.00002 -0.00004 1.93574 A50 1.92509 0.00000 0.00002 0.00002 0.00003 1.92512 A51 1.91332 0.00000 0.00002 -0.00007 -0.00005 1.91327 A52 1.91997 0.00000 0.00005 0.00002 0.00007 1.92004 A53 1.91253 0.00000 0.00003 -0.00001 0.00002 1.91254 A54 1.85546 0.00000 -0.00005 0.00002 -0.00003 1.85543 A55 1.96036 0.00001 0.00008 0.00007 0.00015 1.96051 A56 1.91993 -0.00001 0.00009 -0.00004 0.00005 1.91998 A57 1.89455 0.00000 -0.00015 0.00002 -0.00014 1.89441 A58 1.91715 0.00000 0.00006 -0.00003 0.00003 1.91718 A59 1.92063 0.00000 0.00008 -0.00001 0.00007 1.92069 A60 1.84774 0.00000 -0.00017 0.00000 -0.00017 1.84757 D1 -0.02769 0.00000 0.00000 -0.00017 -0.00017 -0.02786 D2 3.13464 0.00000 -0.00004 0.00010 0.00006 3.13469 D3 3.13765 0.00000 0.00024 -0.00019 0.00005 3.13770 D4 0.01679 0.00000 0.00019 0.00008 0.00027 0.01706 D5 0.28826 0.00000 -0.00035 -0.00020 -0.00054 0.28771 D6 2.42946 0.00000 -0.00015 -0.00022 -0.00037 2.42910 D7 -1.83945 -0.00001 -0.00039 -0.00024 -0.00063 -1.84008 D8 -2.87567 -0.00001 -0.00056 -0.00018 -0.00074 -2.87641 D9 -0.73447 0.00000 -0.00036 -0.00020 -0.00056 -0.73503 D10 1.27981 -0.00001 -0.00061 -0.00022 -0.00083 1.27898 D11 -1.62382 -0.00001 -0.01555 -0.00318 -0.01873 -1.64255 D12 1.53972 -0.00001 -0.01534 -0.00319 -0.01853 1.52119 D13 1.53972 -0.00001 -0.01533 -0.00319 -0.01853 1.52119 D14 -1.57992 0.00000 -0.01512 -0.00321 -0.01833 -1.59825 D15 0.27258 0.00001 0.00055 0.00043 0.00098 0.27357 D16 -1.85488 0.00001 0.00064 0.00042 0.00106 -1.85382 D17 2.41359 0.00001 0.00064 0.00037 0.00101 2.41460 D18 -2.88854 0.00001 0.00059 0.00018 0.00077 -2.88777 D19 1.26719 0.00001 0.00068 0.00017 0.00084 1.26803 D20 -0.74753 0.00001 0.00068 0.00012 0.00080 -0.74673 D21 -0.76739 0.00000 -0.00068 -0.00033 -0.00101 -0.76840 D22 1.34688 0.00000 -0.00084 -0.00031 -0.00116 1.34573 D23 -2.90135 0.00000 -0.00075 -0.00030 -0.00105 -2.90240 D24 1.34780 0.00000 -0.00074 -0.00029 -0.00103 1.34677 D25 -2.82112 0.00000 -0.00090 -0.00027 -0.00118 -2.82229 D26 -0.78616 0.00000 -0.00081 -0.00026 -0.00107 -0.78723 D27 -2.91071 0.00000 -0.00079 -0.00028 -0.00106 -2.91178 D28 -0.79644 -0.00001 -0.00095 -0.00026 -0.00121 -0.79765 D29 1.23852 -0.00001 -0.00086 -0.00025 -0.00111 1.23741 D30 1.04043 0.00000 0.00037 -0.00003 0.00034 1.04077 D31 -3.11119 0.00000 0.00040 0.00003 0.00042 -3.11077 D32 -1.07386 0.00000 0.00036 0.00002 0.00038 -1.07348 D33 -1.07326 0.00000 0.00054 -0.00004 0.00050 -1.07276 D34 1.05830 0.00000 0.00057 0.00001 0.00059 1.05889 D35 3.09564 0.00000 0.00053 0.00001 0.00054 3.09618 D36 -3.11068 0.00000 0.00046 -0.00007 0.00039 -3.11030 D37 -0.97912 0.00000 0.00049 -0.00002 0.00047 -0.97865 D38 1.05822 0.00000 0.00045 -0.00003 0.00042 1.05864 D39 -0.78364 0.00000 0.00012 0.00028 0.00040 -0.78324 D40 -2.92641 0.00000 -0.00010 0.00031 0.00022 -2.92620 D41 1.32916 0.00000 0.00003 0.00034 0.00037 1.32953 D42 -2.91818 0.00000 0.00011 0.00023 0.00034 -2.91784 D43 1.22222 0.00000 -0.00011 0.00027 0.00016 1.22238 D44 -0.80539 0.00000 0.00002 0.00029 0.00031 -0.80508 D45 1.33112 0.00000 0.00012 0.00020 0.00032 1.33144 D46 -0.81166 0.00000 -0.00010 0.00023 0.00014 -0.81152 D47 -2.83927 0.00000 0.00003 0.00026 0.00029 -2.83898 D48 3.13765 0.00000 0.00024 -0.00019 0.00005 3.13770 D49 0.01679 0.00000 0.00019 0.00008 0.00027 0.01706 D50 -0.02769 0.00000 0.00000 -0.00017 -0.00017 -0.02786 D51 3.13464 0.00000 -0.00004 0.00010 0.00006 3.13469 D52 -2.87567 -0.00001 -0.00056 -0.00018 -0.00074 -2.87641 D53 -0.73446 0.00000 -0.00036 -0.00020 -0.00057 -0.73502 D54 1.27982 -0.00001 -0.00061 -0.00022 -0.00083 1.27899 D55 0.28826 0.00000 -0.00035 -0.00020 -0.00054 0.28772 D56 2.42947 0.00000 -0.00015 -0.00022 -0.00037 2.42911 D57 -1.83944 -0.00001 -0.00039 -0.00024 -0.00063 -1.84007 D58 0.27257 0.00001 0.00055 0.00043 0.00099 0.27356 D59 2.41358 0.00001 0.00064 0.00037 0.00101 2.41459 D60 -1.85488 0.00001 0.00064 0.00042 0.00106 -1.85383 D61 -2.88854 0.00001 0.00059 0.00018 0.00077 -2.88777 D62 -0.74754 0.00001 0.00068 0.00012 0.00080 -0.74674 D63 1.26718 0.00001 0.00068 0.00017 0.00084 1.26803 D64 -0.76738 0.00000 -0.00068 -0.00033 -0.00101 -0.76839 D65 1.34689 0.00000 -0.00084 -0.00032 -0.00116 1.34573 D66 -2.90134 0.00000 -0.00075 -0.00030 -0.00105 -2.90240 D67 -2.91070 0.00000 -0.00079 -0.00028 -0.00107 -2.91177 D68 -0.79643 -0.00001 -0.00095 -0.00026 -0.00121 -0.79764 D69 1.23852 -0.00001 -0.00086 -0.00025 -0.00111 1.23741 D70 1.34780 0.00000 -0.00074 -0.00029 -0.00103 1.34677 D71 -2.82111 0.00000 -0.00090 -0.00028 -0.00118 -2.82228 D72 -0.78616 0.00000 -0.00081 -0.00026 -0.00107 -0.78723 D73 1.04043 0.00000 0.00037 -0.00003 0.00034 1.04077 D74 -3.11119 0.00000 0.00040 0.00002 0.00042 -3.11077 D75 -1.07386 0.00000 0.00036 0.00002 0.00038 -1.07348 D76 -1.07326 0.00000 0.00054 -0.00004 0.00050 -1.07276 D77 1.05830 0.00000 0.00057 0.00001 0.00059 1.05889 D78 3.09564 0.00000 0.00054 0.00001 0.00054 3.09618 D79 -3.11068 0.00000 0.00046 -0.00008 0.00039 -3.11030 D80 -0.97912 0.00000 0.00049 -0.00002 0.00047 -0.97865 D81 1.05822 0.00000 0.00046 -0.00003 0.00043 1.05864 D82 -0.78364 0.00000 0.00012 0.00028 0.00040 -0.78324 D83 -2.92642 0.00000 -0.00010 0.00031 0.00022 -2.92621 D84 1.32915 0.00000 0.00003 0.00034 0.00037 1.32952 D85 -2.91819 0.00000 0.00011 0.00023 0.00034 -2.91785 D86 1.22222 0.00000 -0.00011 0.00027 0.00016 1.22237 D87 -0.80539 0.00000 0.00002 0.00029 0.00031 -0.80508 D88 1.33112 0.00000 0.00012 0.00020 0.00032 1.33144 D89 -0.81166 0.00000 -0.00010 0.00023 0.00014 -0.81153 D90 -2.83927 0.00000 0.00003 0.00026 0.00029 -2.83898 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.034817 0.001800 NO RMS Displacement 0.011108 0.001200 NO Predicted change in Energy=-2.981179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742318 0.015798 0.085561 2 6 0 1.427611 0.865866 0.862970 3 6 0 2.925439 0.928050 0.897828 4 6 0 3.576452 0.213257 -0.296859 5 6 0 2.896351 -1.136546 -0.560452 6 6 0 1.403012 -0.947631 -0.865240 7 6 0 -0.742318 -0.015800 0.085560 8 6 0 -1.427612 -0.865867 0.862969 9 6 0 -2.925440 -0.928051 0.897826 10 6 0 -3.576453 -0.213251 -0.296857 11 6 0 -2.896347 1.136549 -0.560451 12 6 0 -1.403010 0.947627 -0.865244 13 1 0 0.920892 1.555104 1.535971 14 1 0 3.276709 0.470926 1.847179 15 1 0 3.499332 0.851271 -1.198162 16 1 0 3.390698 -1.657381 -1.400226 17 1 0 0.885491 -1.927277 -0.832943 18 1 0 -0.920894 -1.555104 1.535973 19 1 0 -3.258908 -1.984422 0.927635 20 1 0 -3.499340 -0.851265 -1.198162 21 1 0 -3.390695 1.657387 -1.400222 22 1 0 -0.885486 1.927271 -0.832954 23 1 0 3.258907 1.984421 0.927643 24 1 0 4.655719 0.068486 -0.110585 25 1 0 3.014512 -1.791536 0.324431 26 1 0 1.270869 -0.568827 -1.899968 27 1 0 -1.270873 0.568816 -1.899970 28 1 0 -3.014502 1.791538 0.324433 29 1 0 -4.655719 -0.068476 -0.110579 30 1 0 -3.276711 -0.470932 1.847179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340376 0.000000 3 C 2.501599 1.499523 0.000000 4 C 2.866627 2.527572 1.536888 0.000000 5 C 2.526873 2.862339 2.527842 1.534271 0.000000 6 C 1.506232 2.505212 2.990715 2.528747 1.535788 7 C 1.484972 2.467852 3.873380 4.341714 3.861775 8 C 2.467852 3.339342 4.708334 5.248844 4.560269 9 C 3.873381 4.708334 6.138233 6.708536 6.005272 10 C 4.341716 5.248843 6.708535 7.165610 6.543634 11 C 3.861774 4.560264 6.005268 6.543629 6.222725 12 C 2.524830 3.317503 4.673786 5.065314 4.787607 13 H 2.122508 1.088459 2.195139 3.494541 3.942386 14 H 3.119868 2.131621 1.110685 2.180169 2.919816 15 H 3.153900 2.922415 2.174494 1.106959 2.172943 16 H 3.467132 3.916956 3.490268 2.179727 1.104929 17 H 2.153994 3.312351 3.912780 3.480020 2.177857 18 H 2.708819 3.439405 4.622506 5.168413 4.375105 19 H 4.551898 5.485598 6.835900 7.283634 6.389092 20 H 4.515684 5.609960 6.988342 7.211961 6.433733 21 H 4.688727 5.381879 6.760659 7.200282 6.930961 22 H 2.673414 3.058293 4.303161 4.809795 4.874784 23 H 3.304209 2.146856 1.108155 2.176525 3.476537 24 H 3.918667 3.464723 2.179361 1.104751 2.179418 25 H 2.913139 3.141666 2.780804 2.172780 1.107245 26 H 2.136230 3.117169 3.578534 2.915017 2.181467 27 H 2.881164 3.873487 5.056260 5.117905 4.697694 28 H 4.162213 4.569383 6.029701 6.805707 6.655440 29 H 5.402257 6.231188 7.712581 8.239096 7.640479 30 H 4.415065 4.988621 6.428459 7.213241 6.659310 6 7 8 9 10 6 C 0.000000 7 C 2.524830 0.000000 8 C 3.317503 1.340376 0.000000 9 C 4.673787 2.501600 1.499523 0.000000 10 C 5.065318 2.866628 2.527572 1.536887 0.000000 11 C 4.787608 2.526872 2.862338 2.527843 1.534271 12 C 3.386113 1.506232 2.505212 2.990715 2.528746 13 H 3.501705 2.708819 3.439404 4.622505 5.168409 14 H 3.588908 4.415063 4.988620 6.428458 7.213240 15 H 2.782346 4.515678 5.609956 6.988337 7.211955 16 H 2.177349 4.688727 5.381883 6.760663 7.200287 17 H 1.108412 2.673416 3.058294 4.303163 4.809805 18 H 3.396378 2.122508 1.088459 2.195138 3.494542 19 H 5.101258 3.304207 2.146856 1.108156 2.176525 20 H 4.914588 3.153905 2.922419 2.174494 1.106959 21 H 5.481965 3.467132 3.916955 3.490268 2.179726 22 H 3.674687 2.153994 3.312352 3.912784 3.480021 23 H 3.905855 4.551899 5.485598 6.835900 7.283633 24 H 3.490287 5.402257 6.231191 7.712584 8.239098 25 H 2.173574 4.162219 4.569393 6.029711 6.805718 26 H 1.109783 2.881160 3.873482 5.056254 5.117904 27 H 3.243446 2.136230 3.117165 3.578528 2.915013 28 H 5.332242 2.913135 3.141662 2.780805 2.172780 29 H 6.168520 3.918668 3.464723 2.179361 1.104751 30 H 5.429941 3.119871 2.131621 1.110685 2.180169 11 12 13 14 15 11 C 0.000000 12 C 1.535788 0.000000 13 H 4.375098 3.396378 0.000000 14 H 6.659306 5.429940 2.611928 0.000000 15 H 6.433722 4.914578 3.823509 3.077064 0.000000 16 H 6.930960 5.481962 5.004124 3.884369 2.519120 17 H 4.874791 3.674691 4.211886 4.318838 3.832216 18 H 3.942385 3.501705 3.614632 4.671351 5.727524 19 H 3.476537 3.905852 5.510811 7.041916 7.631119 20 H 2.172943 2.782345 5.727525 7.545670 7.202780 21 H 1.104929 2.177350 5.217420 7.510498 6.939966 22 H 2.177858 1.108412 3.002218 5.160225 4.529655 23 H 6.389089 5.101260 2.453710 1.771025 2.420925 24 H 7.640474 6.168516 4.343974 2.428264 1.769974 25 H 6.655445 5.332245 4.129295 2.739753 3.088328 26 H 4.697692 3.243442 4.054534 4.375567 2.734091 27 H 2.181467 1.109783 4.193124 5.893320 4.829822 28 H 1.107245 2.173574 4.124446 6.606218 6.755179 29 H 2.179417 3.490287 6.037030 8.188235 8.278504 30 H 2.919820 3.588913 4.671353 6.620756 7.545666 16 17 18 19 20 16 H 0.000000 17 H 2.582773 0.000000 18 H 5.217428 3.002217 0.000000 19 H 7.052882 4.503215 2.453711 0.000000 20 H 6.939976 4.529672 3.823515 2.420922 0.000000 21 H 7.548176 5.608688 5.004123 4.324240 2.519119 22 H 5.608678 4.241921 4.211888 4.902463 3.832215 23 H 4.324241 4.902463 5.510811 7.631096 7.631124 24 H 2.498413 4.326603 6.037037 8.242187 8.278511 25 H 1.770298 2.427070 4.124458 6.305304 6.755195 26 H 2.434823 1.769872 4.193121 5.524322 4.829824 27 H 5.189985 3.466834 4.054531 4.297285 2.734086 28 H 7.476368 5.511720 4.129290 3.831639 3.088328 29 H 8.302568 5.889139 4.343974 2.588400 1.769974 30 H 7.510502 5.160225 2.611924 1.771025 3.077064 21 22 23 24 25 21 H 0.000000 22 H 2.582771 0.000000 23 H 7.052880 4.503216 0.000000 24 H 8.302562 5.889129 2.588398 0.000000 25 H 7.476374 5.511719 3.831638 2.518429 0.000000 26 H 5.189986 3.466827 4.297296 3.881400 3.079490 27 H 2.434826 1.769872 5.524332 6.211017 5.374360 28 H 1.770298 2.427073 6.305294 7.873401 7.013375 29 H 2.498413 4.326603 8.242184 9.312445 7.873412 30 H 3.884372 4.318848 7.041918 8.188239 6.606227 26 27 28 29 30 26 H 0.000000 27 H 2.784724 0.000000 28 H 5.374355 3.079491 0.000000 29 H 6.211015 3.881397 2.518428 0.000000 30 H 5.893317 4.375567 2.739759 2.428261 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742313 0.016056 0.086979 2 6 0 1.427310 0.866363 0.864389 3 6 0 2.925116 0.929068 0.899246 4 6 0 3.576377 0.214501 -0.295440 5 6 0 2.896746 -1.135538 -0.559033 6 6 0 1.403341 -0.947143 -0.863821 7 6 0 -0.742312 -0.016059 0.086978 8 6 0 -1.427311 -0.866364 0.864388 9 6 0 -2.925117 -0.929069 0.899244 10 6 0 -3.576379 -0.214496 -0.295439 11 6 0 -2.896743 1.135541 -0.559032 12 6 0 -1.403340 0.947139 -0.863825 13 1 0 0.920350 1.555424 1.537390 14 1 0 3.276545 0.472066 1.848597 15 1 0 3.499036 0.852489 -1.196744 16 1 0 3.391274 -1.656201 -1.398808 17 1 0 0.886162 -1.926969 -0.831525 18 1 0 -0.920353 -1.555424 1.537391 19 1 0 -3.258217 -1.985556 0.929053 20 1 0 -3.499044 -0.852482 -1.196744 21 1 0 -3.391271 1.656207 -1.398804 22 1 0 -0.886156 1.926962 -0.831536 23 1 0 3.258216 1.985555 0.929061 24 1 0 4.655695 0.070106 -0.109166 25 1 0 3.015135 -1.790487 0.325849 26 1 0 1.271067 -0.568384 -1.898550 27 1 0 -1.271071 0.568374 -1.898552 28 1 0 -3.015126 1.790489 0.325852 29 1 0 -4.655695 -0.070096 -0.109161 30 1 0 -3.276547 -0.472072 1.848597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2834979 0.4693853 0.4554024 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6948184928 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153931710491E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9996 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 0.000011175 -0.000026438 -0.000007380 2 6 -0.000021882 0.000003374 0.000016204 3 6 0.000008662 0.000020374 -0.000000410 4 6 0.000006508 -0.000000530 -0.000009626 5 6 -0.000004788 -0.000000283 0.000001789 6 6 0.000001238 0.000005863 0.000003283 7 6 -0.000011137 0.000026436 -0.000007420 8 6 0.000021886 -0.000003408 0.000016320 9 6 -0.000008622 -0.000020498 -0.000000365 10 6 -0.000006539 0.000000479 -0.000009753 11 6 0.000004927 0.000000270 0.000001868 12 6 -0.000001351 -0.000005787 0.000003251 13 1 0.000000669 0.000005204 -0.000014816 14 1 -0.000002181 -0.000008260 0.000003454 15 1 -0.000000753 -0.000001573 0.000000299 16 1 0.000000237 -0.000000449 -0.000003491 17 1 0.000003292 0.000001100 0.000009700 18 1 -0.000000648 -0.000005204 -0.000014843 19 1 -0.000001799 0.000006976 0.000010151 20 1 0.000000757 0.000001585 0.000000322 21 1 -0.000000256 0.000000489 -0.000003542 22 1 -0.000003305 -0.000001115 0.000009725 23 1 0.000001785 -0.000006900 0.000010124 24 1 0.000003671 0.000002300 -0.000002756 25 1 -0.000000721 -0.000003272 -0.000005330 26 1 -0.000005110 -0.000003768 -0.000001038 27 1 0.000005116 0.000003782 -0.000001050 28 1 0.000000733 0.000003282 -0.000005366 29 1 -0.000003745 -0.000002291 -0.000002746 30 1 0.000002184 0.000008265 0.000003441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026438 RMS 0.000008236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017654 RMS 0.000004198 Search for a local minimum. Step number 8 out of a maximum of 180 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 1 2 3 4 5 6 7 8 DE= -5.28D-07 DEPred=-2.98D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00255 0.00522 0.00562 0.00608 Eigenvalues --- 0.01220 0.01230 0.01309 0.01595 0.01761 Eigenvalues --- 0.01770 0.02943 0.03022 0.03033 0.03104 Eigenvalues --- 0.04112 0.04131 0.04175 0.04310 0.04849 Eigenvalues --- 0.04855 0.05230 0.05240 0.05735 0.05739 Eigenvalues --- 0.05900 0.05909 0.07443 0.07465 0.08015 Eigenvalues --- 0.08020 0.08038 0.08067 0.09378 0.09408 Eigenvalues --- 0.09448 0.09479 0.09483 0.09554 0.11818 Eigenvalues --- 0.11854 0.12197 0.12203 0.15988 0.15997 Eigenvalues --- 0.18633 0.18665 0.19122 0.19197 0.23096 Eigenvalues --- 0.23147 0.24636 0.24993 0.27989 0.27997 Eigenvalues --- 0.28079 0.28170 0.28255 0.30009 0.31172 Eigenvalues --- 0.31843 0.31891 0.32530 0.32541 0.32602 Eigenvalues --- 0.32629 0.32671 0.32755 0.32801 0.32851 Eigenvalues --- 0.32889 0.32915 0.32922 0.33054 0.33146 Eigenvalues --- 0.33153 0.33172 0.33505 0.34110 0.34986 Eigenvalues --- 0.35115 0.40976 0.54989 0.57160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.25567354D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.15547 -3.35196 -0.24612 4.13918 -2.69657 Iteration 1 RMS(Cart)= 0.00938567 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53294 0.00000 0.00002 0.00001 0.00003 2.53298 R2 2.84637 -0.00001 0.00010 -0.00009 0.00001 2.84637 R3 2.80619 0.00000 0.00005 -0.00006 0.00000 2.80619 R4 2.83369 0.00002 -0.00005 0.00007 0.00003 2.83371 R5 2.05689 -0.00001 -0.00005 0.00001 -0.00004 2.05685 R6 2.90430 0.00002 -0.00006 0.00010 0.00004 2.90434 R7 2.09889 0.00001 0.00004 0.00000 0.00005 2.09894 R8 2.09411 -0.00001 -0.00012 0.00004 -0.00008 2.09403 R9 2.89935 0.00001 0.00000 0.00003 0.00003 2.89938 R10 2.09185 0.00000 -0.00003 0.00002 -0.00001 2.09184 R11 2.08768 0.00000 -0.00006 0.00004 -0.00002 2.08765 R12 2.90222 0.00000 0.00000 -0.00002 -0.00001 2.90221 R13 2.08801 0.00000 0.00001 0.00001 0.00002 2.08803 R14 2.09239 0.00000 -0.00001 0.00001 0.00000 2.09239 R15 2.09459 0.00000 -0.00003 0.00004 0.00001 2.09461 R16 2.09719 0.00000 0.00002 0.00000 0.00002 2.09720 R17 2.53294 0.00000 0.00002 0.00001 0.00003 2.53298 R18 2.84637 -0.00001 0.00010 -0.00009 0.00001 2.84637 R19 2.83369 0.00002 -0.00005 0.00007 0.00003 2.83371 R20 2.05689 -0.00001 -0.00005 0.00001 -0.00004 2.05685 R21 2.90430 0.00002 -0.00006 0.00010 0.00004 2.90434 R22 2.09411 -0.00001 -0.00012 0.00004 -0.00008 2.09403 R23 2.09889 0.00001 0.00004 0.00000 0.00005 2.09894 R24 2.89935 0.00001 0.00000 0.00003 0.00003 2.89938 R25 2.09185 0.00000 -0.00003 0.00002 -0.00001 2.09184 R26 2.08768 0.00000 -0.00006 0.00004 -0.00002 2.08765 R27 2.90222 0.00000 0.00000 -0.00002 -0.00001 2.90221 R28 2.08801 0.00000 0.00001 0.00001 0.00002 2.08803 R29 2.09239 0.00000 -0.00001 0.00001 0.00000 2.09239 R30 2.09459 0.00000 -0.00003 0.00004 0.00001 2.09461 R31 2.09718 0.00000 0.00002 0.00000 0.00002 2.09720 A1 2.15018 0.00001 0.00003 0.00008 0.00011 2.15029 A2 2.12310 -0.00001 0.00001 -0.00007 -0.00006 2.12304 A3 2.00968 0.00000 -0.00004 -0.00001 -0.00005 2.00963 A4 2.15373 -0.00001 -0.00011 -0.00005 -0.00017 2.15356 A5 2.12021 0.00000 0.00000 0.00004 0.00004 2.12025 A6 2.00907 0.00000 0.00011 0.00001 0.00013 2.00920 A7 1.96682 0.00000 -0.00038 -0.00003 -0.00042 1.96641 A8 1.89516 0.00000 -0.00001 0.00000 -0.00001 1.89515 A9 1.91850 0.00000 0.00024 0.00002 0.00026 1.91876 A10 1.91670 0.00000 0.00001 -0.00001 0.00000 1.91670 A11 1.91432 0.00000 0.00017 0.00004 0.00020 1.91452 A12 1.84852 0.00000 0.00000 -0.00001 -0.00001 1.84851 A13 1.93366 0.00000 -0.00027 0.00002 -0.00026 1.93341 A14 1.91277 0.00000 -0.00001 0.00003 0.00002 1.91279 A15 1.92165 0.00000 0.00009 0.00002 0.00012 1.92177 A16 1.91378 0.00000 0.00006 -0.00002 0.00004 1.91382 A17 1.92488 0.00000 0.00009 -0.00002 0.00007 1.92495 A18 1.85550 0.00000 0.00006 -0.00003 0.00003 1.85553 A19 1.93574 0.00000 0.00020 0.00002 0.00022 1.93596 A20 1.92512 0.00000 -0.00002 -0.00001 -0.00004 1.92508 A21 1.91327 0.00000 -0.00003 0.00002 -0.00001 1.91326 A22 1.92004 0.00000 -0.00002 -0.00007 -0.00008 1.91995 A23 1.91254 0.00000 -0.00003 0.00001 -0.00002 1.91252 A24 1.85543 0.00000 -0.00011 0.00003 -0.00009 1.85535 A25 1.96051 0.00000 0.00047 0.00003 0.00050 1.96100 A26 1.91998 0.00000 -0.00012 0.00000 -0.00013 1.91985 A27 1.89441 0.00000 -0.00020 -0.00001 -0.00021 1.89421 A28 1.91718 0.00000 -0.00016 0.00002 -0.00014 1.91703 A29 1.92069 0.00000 0.00008 -0.00004 0.00004 1.92073 A30 1.84757 0.00000 -0.00010 0.00000 -0.00010 1.84747 A31 2.12310 -0.00001 0.00001 -0.00007 -0.00006 2.12304 A32 2.00968 0.00000 -0.00004 -0.00001 -0.00005 2.00963 A33 2.15018 0.00001 0.00003 0.00008 0.00011 2.15029 A34 2.15373 -0.00001 -0.00011 -0.00005 -0.00017 2.15356 A35 2.12021 0.00000 0.00000 0.00004 0.00004 2.12025 A36 2.00907 0.00000 0.00011 0.00001 0.00013 2.00920 A37 1.96682 0.00000 -0.00038 -0.00003 -0.00042 1.96641 A38 1.91850 0.00000 0.00024 0.00002 0.00026 1.91876 A39 1.89516 0.00000 -0.00001 0.00000 -0.00001 1.89515 A40 1.91432 0.00000 0.00017 0.00004 0.00020 1.91452 A41 1.91670 0.00000 0.00001 -0.00001 0.00000 1.91670 A42 1.84852 0.00000 0.00000 -0.00001 -0.00001 1.84851 A43 1.93366 0.00000 -0.00027 0.00002 -0.00026 1.93341 A44 1.91277 0.00000 -0.00001 0.00003 0.00002 1.91279 A45 1.92165 0.00000 0.00009 0.00002 0.00012 1.92177 A46 1.91378 0.00000 0.00006 -0.00002 0.00004 1.91382 A47 1.92488 0.00000 0.00009 -0.00002 0.00007 1.92495 A48 1.85550 0.00000 0.00006 -0.00003 0.00003 1.85553 A49 1.93574 0.00000 0.00020 0.00002 0.00022 1.93596 A50 1.92512 0.00000 -0.00002 -0.00001 -0.00004 1.92508 A51 1.91327 0.00000 -0.00003 0.00002 -0.00001 1.91326 A52 1.92004 0.00000 -0.00002 -0.00007 -0.00009 1.91995 A53 1.91254 0.00000 -0.00003 0.00001 -0.00002 1.91252 A54 1.85543 0.00000 -0.00011 0.00003 -0.00009 1.85535 A55 1.96051 0.00000 0.00047 0.00003 0.00050 1.96100 A56 1.91998 0.00000 -0.00013 0.00000 -0.00013 1.91985 A57 1.89441 0.00000 -0.00020 -0.00001 -0.00021 1.89421 A58 1.91718 0.00000 -0.00016 0.00002 -0.00014 1.91703 A59 1.92069 0.00000 0.00008 -0.00004 0.00004 1.92073 A60 1.84757 0.00000 -0.00009 0.00000 -0.00010 1.84747 D1 -0.02786 0.00000 -0.00042 0.00005 -0.00037 -0.02823 D2 3.13469 0.00000 -0.00046 0.00009 -0.00037 3.13433 D3 3.13770 0.00000 -0.00003 -0.00003 -0.00006 3.13764 D4 0.01706 0.00000 -0.00007 0.00001 -0.00006 0.01700 D5 0.28771 0.00000 -0.00218 -0.00014 -0.00233 0.28539 D6 2.42910 0.00000 -0.00215 -0.00010 -0.00226 2.42684 D7 -1.84008 0.00000 -0.00245 -0.00011 -0.00256 -1.84263 D8 -2.87641 0.00000 -0.00255 -0.00007 -0.00262 -2.87903 D9 -0.73503 -0.00001 -0.00252 -0.00003 -0.00255 -0.73758 D10 1.27898 -0.00001 -0.00281 -0.00004 -0.00285 1.27613 D11 -1.64255 -0.00001 -0.01582 -0.00105 -0.01687 -1.65942 D12 1.52119 0.00000 -0.01546 -0.00112 -0.01659 1.50461 D13 1.52119 0.00000 -0.01546 -0.00112 -0.01659 1.50461 D14 -1.59825 0.00000 -0.01511 -0.00120 -0.01630 -1.61455 D15 0.27357 0.00000 0.00284 0.00004 0.00288 0.27644 D16 -1.85382 0.00000 0.00308 0.00007 0.00315 -1.85067 D17 2.41460 0.00001 0.00296 0.00008 0.00304 2.41764 D18 -2.88777 0.00001 0.00287 0.00000 0.00287 -2.88489 D19 1.26803 0.00001 0.00312 0.00003 0.00315 1.27118 D20 -0.74673 0.00001 0.00300 0.00003 0.00303 -0.74370 D21 -0.76840 0.00000 -0.00252 -0.00003 -0.00254 -0.77094 D22 1.34573 0.00000 -0.00263 -0.00002 -0.00265 1.34307 D23 -2.90240 0.00000 -0.00251 -0.00003 -0.00254 -2.90494 D24 1.34677 0.00000 -0.00278 -0.00006 -0.00284 1.34393 D25 -2.82229 0.00000 -0.00289 -0.00006 -0.00295 -2.82524 D26 -0.78723 0.00000 -0.00277 -0.00006 -0.00283 -0.79007 D27 -2.91178 0.00000 -0.00268 -0.00005 -0.00274 -2.91451 D28 -0.79765 0.00000 -0.00279 -0.00005 -0.00285 -0.80049 D29 1.23741 0.00000 -0.00268 -0.00006 -0.00273 1.23467 D30 1.04077 0.00000 0.00004 -0.00007 -0.00003 1.04074 D31 -3.11077 0.00000 0.00014 -0.00015 -0.00001 -3.11077 D32 -1.07348 0.00000 -0.00003 -0.00011 -0.00014 -1.07361 D33 -1.07276 0.00000 0.00019 -0.00010 0.00009 -1.07266 D34 1.05889 0.00000 0.00029 -0.00018 0.00011 1.05900 D35 3.09618 0.00000 0.00012 -0.00014 -0.00002 3.09616 D36 -3.11030 0.00000 0.00003 -0.00004 0.00000 -3.11030 D37 -0.97865 0.00000 0.00013 -0.00012 0.00001 -0.97863 D38 1.05864 0.00000 -0.00003 -0.00008 -0.00012 1.05853 D39 -0.78324 0.00000 0.00222 0.00015 0.00237 -0.78086 D40 -2.92620 0.00000 0.00218 0.00012 0.00230 -2.92390 D41 1.32953 0.00000 0.00234 0.00013 0.00247 1.33200 D42 -2.91784 0.00000 0.00213 0.00020 0.00233 -2.91552 D43 1.22238 0.00000 0.00208 0.00017 0.00225 1.22463 D44 -0.80508 0.00000 0.00224 0.00018 0.00243 -0.80265 D45 1.33144 0.00000 0.00230 0.00020 0.00249 1.33393 D46 -0.81152 0.00000 0.00225 0.00017 0.00241 -0.80911 D47 -2.83898 0.00000 0.00241 0.00018 0.00259 -2.83639 D48 3.13770 0.00000 -0.00003 -0.00003 -0.00006 3.13764 D49 0.01706 0.00000 -0.00007 0.00001 -0.00006 0.01700 D50 -0.02786 0.00000 -0.00042 0.00005 -0.00037 -0.02823 D51 3.13469 0.00000 -0.00046 0.00009 -0.00037 3.13433 D52 -2.87641 0.00000 -0.00255 -0.00007 -0.00262 -2.87903 D53 -0.73502 -0.00001 -0.00252 -0.00003 -0.00255 -0.73758 D54 1.27899 -0.00001 -0.00282 -0.00004 -0.00285 1.27613 D55 0.28772 0.00000 -0.00219 -0.00014 -0.00233 0.28539 D56 2.42911 0.00000 -0.00216 -0.00010 -0.00226 2.42684 D57 -1.84007 0.00000 -0.00245 -0.00011 -0.00256 -1.84263 D58 0.27356 0.00000 0.00284 0.00004 0.00288 0.27644 D59 2.41459 0.00001 0.00296 0.00008 0.00304 2.41763 D60 -1.85383 0.00000 0.00309 0.00007 0.00316 -1.85067 D61 -2.88777 0.00001 0.00288 0.00000 0.00288 -2.88490 D62 -0.74674 0.00001 0.00300 0.00003 0.00304 -0.74370 D63 1.26803 0.00001 0.00313 0.00003 0.00316 1.27118 D64 -0.76839 0.00000 -0.00252 -0.00003 -0.00255 -0.77094 D65 1.34573 0.00000 -0.00263 -0.00002 -0.00266 1.34308 D66 -2.90240 0.00000 -0.00251 -0.00003 -0.00254 -2.90494 D67 -2.91177 0.00000 -0.00269 -0.00005 -0.00274 -2.91451 D68 -0.79764 0.00000 -0.00280 -0.00005 -0.00285 -0.80049 D69 1.23741 0.00000 -0.00268 -0.00006 -0.00274 1.23468 D70 1.34677 0.00000 -0.00278 -0.00006 -0.00284 1.34393 D71 -2.82228 0.00000 -0.00290 -0.00006 -0.00295 -2.82524 D72 -0.78723 0.00000 -0.00278 -0.00006 -0.00284 -0.79007 D73 1.04077 0.00000 0.00004 -0.00007 -0.00003 1.04075 D74 -3.11077 0.00000 0.00014 -0.00015 -0.00001 -3.11077 D75 -1.07348 0.00000 -0.00003 -0.00011 -0.00014 -1.07361 D76 -1.07276 0.00000 0.00019 -0.00010 0.00010 -1.07266 D77 1.05889 0.00000 0.00029 -0.00018 0.00011 1.05900 D78 3.09618 0.00000 0.00012 -0.00014 -0.00002 3.09616 D79 -3.11030 0.00000 0.00004 -0.00004 0.00000 -3.11030 D80 -0.97865 0.00000 0.00014 -0.00012 0.00001 -0.97863 D81 1.05864 0.00000 -0.00003 -0.00008 -0.00012 1.05853 D82 -0.78324 0.00000 0.00223 0.00015 0.00238 -0.78087 D83 -2.92621 0.00000 0.00218 0.00012 0.00230 -2.92391 D84 1.32952 0.00000 0.00234 0.00013 0.00248 1.33200 D85 -2.91785 0.00000 0.00213 0.00020 0.00233 -2.91552 D86 1.22237 0.00000 0.00209 0.00017 0.00225 1.22463 D87 -0.80508 0.00000 0.00225 0.00018 0.00243 -0.80265 D88 1.33144 0.00000 0.00230 0.00020 0.00250 1.33393 D89 -0.81153 0.00000 0.00225 0.00017 0.00242 -0.80911 D90 -2.83898 0.00000 0.00242 0.00018 0.00260 -2.83639 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.034240 0.001800 NO RMS Displacement 0.009387 0.001200 NO Predicted change in Energy=-3.785790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742322 0.015590 0.085747 2 6 0 1.427653 0.872034 0.856124 3 6 0 2.925514 0.933922 0.890681 4 6 0 3.575759 0.212080 -0.300207 5 6 0 2.896943 -1.140367 -0.553448 6 6 0 1.402836 -0.955770 -0.857082 7 6 0 -0.742321 -0.015590 0.085746 8 6 0 -1.427653 -0.872034 0.856124 9 6 0 -2.925514 -0.933923 0.890680 10 6 0 -3.575759 -0.212079 -0.300207 11 6 0 -2.896942 1.140367 -0.553447 12 6 0 -1.402836 0.955769 -0.857083 13 1 0 0.920992 1.567081 1.523137 14 1 0 3.276615 0.481726 1.842481 15 1 0 3.496276 0.843885 -1.205666 16 1 0 3.390615 -1.666285 -1.390459 17 1 0 0.886535 -1.935688 -0.814833 18 1 0 -0.920993 -1.567080 1.523137 19 1 0 -3.259584 -1.990204 0.914766 20 1 0 -3.496278 -0.843883 -1.205667 21 1 0 -3.390615 1.666287 -1.390458 22 1 0 -0.886534 1.935687 -0.814836 23 1 0 3.259584 1.990203 0.914768 24 1 0 4.655511 0.070034 -0.114722 25 1 0 3.017500 -1.789176 0.335652 26 1 0 1.268274 -0.586719 -1.895027 27 1 0 -1.268275 0.586716 -1.895028 28 1 0 -3.017498 1.789176 0.335653 29 1 0 -4.655511 -0.070032 -0.114721 30 1 0 -3.276615 -0.481727 1.842481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340394 0.000000 3 C 2.501516 1.499537 0.000000 4 C 2.866345 2.527251 1.536909 0.000000 5 C 2.527291 2.862772 2.527647 1.534286 0.000000 6 C 1.506236 2.505306 2.990679 2.528947 1.535782 7 C 1.484970 2.467822 3.873307 4.341268 3.862375 8 C 2.467822 3.345825 4.713039 5.248479 4.556427 9 C 3.873307 4.713039 6.141935 6.708061 6.002427 10 C 4.341269 5.248479 6.708061 7.164085 6.543831 11 C 3.862374 4.556426 6.002426 6.543830 6.226625 12 C 2.524790 3.309646 4.667951 5.064542 4.793129 13 H 2.122531 1.088440 2.195221 3.494051 3.942951 14 H 3.118660 2.131643 1.110710 2.180208 2.918186 15 H 3.152473 2.920782 2.174522 1.106956 2.172980 16 H 3.467182 3.917068 3.490129 2.179721 1.104939 17 H 2.153910 3.311829 3.911634 3.479895 2.177751 18 H 2.708792 3.451133 4.631482 5.168246 4.367027 19 H 4.552552 5.492362 6.841530 7.283414 6.385977 20 H 4.513554 5.607178 6.985318 7.207539 6.433239 21 H 4.688832 5.375283 6.755252 7.199564 6.936230 22 H 2.674134 3.046132 4.294651 4.811207 4.883147 23 H 3.304994 2.147024 1.108112 2.176661 3.476727 24 H 3.918699 3.464796 2.179456 1.104738 2.179475 25 H 2.914802 3.143333 2.780609 2.172785 1.107243 26 H 2.136087 3.118043 3.580358 2.916508 2.181496 27 H 2.879610 3.862418 5.046641 5.113557 4.704434 28 H 4.164649 4.568523 6.029834 6.809007 6.659830 29 H 5.402232 6.231766 7.713021 8.238191 7.640528 30 H 4.414215 4.993567 6.432448 7.213010 6.654856 6 7 8 9 10 6 C 0.000000 7 C 2.524790 0.000000 8 C 3.309646 1.340394 0.000000 9 C 4.667951 2.501516 1.499537 0.000000 10 C 5.064543 2.866345 2.527252 1.536909 0.000000 11 C 4.793129 2.527291 2.862771 2.527647 1.534286 12 C 3.394964 1.506236 2.505306 2.990679 2.528947 13 H 3.501770 2.708792 3.451134 4.631483 5.168246 14 H 3.586793 4.414214 4.993566 6.432448 7.213009 15 H 2.782581 4.513552 5.607177 6.985317 7.207537 16 H 2.177289 4.688832 5.375284 6.755253 7.199565 17 H 1.108419 2.674134 3.046133 4.294651 4.811210 18 H 3.382208 2.122531 1.088440 2.195221 3.494052 19 H 5.093885 3.304994 2.147025 1.108112 2.176661 20 H 4.912774 3.152474 2.920784 2.174522 1.106956 21 H 5.489704 3.467182 3.917068 3.490129 2.179721 22 H 3.688295 2.153910 3.311829 3.911634 3.479896 23 H 3.907138 4.552552 5.492361 6.841530 7.283414 24 H 3.490453 5.402232 6.231767 7.713021 8.238191 25 H 2.173550 4.164651 4.568526 6.029837 6.809010 26 H 1.109791 2.879609 3.862416 5.046640 5.113557 27 H 3.254448 2.136087 3.118043 3.580357 2.916507 28 H 5.338230 2.914801 3.143332 2.780609 2.172785 29 H 6.167593 3.918699 3.464796 2.179456 1.104738 30 H 5.423064 3.118661 2.131643 1.110710 2.180208 11 12 13 14 15 11 C 0.000000 12 C 1.535782 0.000000 13 H 4.367026 3.382208 0.000000 14 H 6.654855 5.423064 2.613223 0.000000 15 H 6.433236 4.912771 3.821186 3.077436 0.000000 16 H 6.936229 5.489703 5.004272 3.883150 2.519180 17 H 4.883149 3.688296 4.211494 4.314822 3.832692 18 H 3.942950 3.501770 3.635365 4.681826 5.724630 19 H 3.476727 3.907137 5.522826 7.049325 7.626922 20 H 2.172980 2.782581 5.724630 7.544568 7.193356 21 H 1.104939 2.177289 5.204693 7.503801 6.938282 22 H 2.177751 1.108419 2.978109 5.148508 4.533630 23 H 6.385976 5.093886 2.453193 1.771002 2.422046 24 H 7.640527 6.167592 4.344003 2.429298 1.769981 25 H 6.659832 5.338231 4.131577 2.737639 3.088349 26 H 4.704433 3.254447 4.055034 4.375383 2.736026 27 H 2.181496 1.109791 4.175866 5.885237 4.821027 28 H 1.107242 2.173550 4.119605 6.602712 6.760065 29 H 2.179475 3.490453 6.038220 8.188632 8.275085 30 H 2.918187 3.586794 4.681827 6.623674 7.544568 16 17 18 19 20 16 H 0.000000 17 H 2.583475 0.000000 18 H 5.204695 2.978109 0.000000 19 H 7.045860 4.492749 2.453194 0.000000 20 H 6.938285 4.533634 3.821188 2.422046 0.000000 21 H 7.555867 5.621351 5.004272 4.324483 2.519180 22 H 5.621348 4.258089 4.211494 4.902602 3.832691 23 H 4.324483 4.902602 5.522826 7.638272 7.626923 24 H 2.498454 4.326460 6.038222 8.243370 8.275087 25 H 1.770248 2.426127 4.119609 6.306947 6.760070 26 H 2.434006 1.769820 4.175865 5.510554 4.821027 27 H 5.199602 3.488918 4.055034 4.301252 2.736025 28 H 7.482218 5.517219 4.131575 3.831147 3.088349 29 H 8.301547 5.889406 4.344003 2.587569 1.769981 30 H 7.503802 5.148509 2.613222 1.771001 3.077436 21 22 23 24 25 21 H 0.000000 22 H 2.583474 0.000000 23 H 7.045859 4.492749 0.000000 24 H 8.301546 5.889404 2.587569 0.000000 25 H 7.482220 5.517219 3.831147 2.518448 0.000000 26 H 5.199603 3.488917 4.301255 3.882549 3.079225 27 H 2.434007 1.769820 5.510557 6.207068 5.384112 28 H 1.770248 2.426128 6.306944 7.876125 7.016110 29 H 2.498454 4.326460 8.243370 9.312075 7.876128 30 H 3.883150 4.314824 7.049326 8.188633 6.602715 26 27 28 29 30 26 H 0.000000 27 H 2.794822 0.000000 28 H 5.384111 3.079225 0.000000 29 H 6.207067 3.882548 2.518448 0.000000 30 H 5.885236 4.375383 2.737640 2.429297 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742315 0.015915 0.087386 2 6 0 1.427270 0.872660 0.857764 3 6 0 2.925104 0.935205 0.892321 4 6 0 3.575665 0.213648 -0.298567 5 6 0 2.897443 -1.139096 -0.551808 6 6 0 1.403255 -0.955155 -0.855443 7 6 0 -0.742315 -0.015916 0.087386 8 6 0 -1.427271 -0.872660 0.857763 9 6 0 -2.925104 -0.935205 0.892320 10 6 0 -3.575666 -0.213647 -0.298567 11 6 0 -2.897442 1.139097 -0.551807 12 6 0 -1.403255 0.955154 -0.855444 13 1 0 0.920305 1.567485 1.524777 14 1 0 3.276403 0.483162 1.844121 15 1 0 3.495905 0.845418 -1.204026 16 1 0 3.391346 -1.664799 -1.388819 17 1 0 0.887384 -1.935299 -0.813193 18 1 0 -0.920306 -1.567484 1.524777 19 1 0 -3.258711 -1.991633 0.916406 20 1 0 -3.495907 -0.845416 -1.204027 21 1 0 -3.391345 1.664801 -1.388818 22 1 0 -0.887382 1.935298 -0.813196 23 1 0 3.258711 1.991632 0.916408 24 1 0 4.655480 0.072075 -0.113082 25 1 0 3.018284 -1.787853 0.337292 26 1 0 1.268531 -0.586162 -1.893388 27 1 0 -1.268532 0.586160 -1.893388 28 1 0 -3.018282 1.787853 0.337293 29 1 0 -4.655480 -0.072073 -0.113081 30 1 0 -3.276404 -0.483164 1.844121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831903 0.4699852 0.4548666 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6976986042 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153935978057E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9996 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 0.000030787 -0.000013434 -0.000006255 2 6 -0.000009350 0.000007015 0.000008577 3 6 0.000005249 -0.000005056 -0.000006369 4 6 -0.000011337 -0.000000708 0.000006271 5 6 0.000004206 0.000003562 0.000004551 6 6 -0.000003952 0.000008093 0.000004204 7 6 -0.000030722 0.000013557 -0.000006353 8 6 0.000009143 -0.000007081 0.000008634 9 6 -0.000005189 0.000005076 -0.000006358 10 6 0.000011331 0.000000740 0.000006297 11 6 -0.000004233 -0.000003612 0.000004514 12 6 0.000003976 -0.000008137 0.000004255 13 1 0.000003753 -0.000001286 -0.000002564 14 1 -0.000000817 -0.000000350 -0.000003552 15 1 0.000000209 -0.000000068 0.000001374 16 1 0.000001265 0.000001106 -0.000003691 17 1 -0.000001663 -0.000004889 0.000001445 18 1 -0.000003765 0.000001242 -0.000002549 19 1 0.000000768 0.000002347 -0.000001426 20 1 -0.000000187 0.000000070 0.000001367 21 1 -0.000001264 -0.000001118 -0.000003670 22 1 0.000001669 0.000004905 0.000001436 23 1 -0.000000737 -0.000002338 -0.000001416 24 1 0.000001270 0.000000094 0.000001952 25 1 0.000000635 0.000001850 -0.000000779 26 1 0.000000206 -0.000001324 -0.000003756 27 1 -0.000000201 0.000001324 -0.000003768 28 1 -0.000000653 -0.000001834 -0.000000767 29 1 -0.000001230 -0.000000098 0.000001953 30 1 0.000000833 0.000000353 -0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030787 RMS 0.000006508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019558 RMS 0.000002801 Search for a local minimum. Step number 9 out of a maximum of 180 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 1 2 3 4 5 6 7 8 9 DE= -4.27D-07 DEPred=-3.79D-08 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.91D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00126 0.00522 0.00556 0.00562 Eigenvalues --- 0.01219 0.01220 0.01309 0.01570 0.01754 Eigenvalues --- 0.01761 0.02943 0.03022 0.03037 0.03103 Eigenvalues --- 0.04112 0.04127 0.04174 0.04312 0.04854 Eigenvalues --- 0.04854 0.05230 0.05234 0.05735 0.05736 Eigenvalues --- 0.05900 0.05909 0.07443 0.07469 0.08013 Eigenvalues --- 0.08017 0.08040 0.08064 0.09401 0.09413 Eigenvalues --- 0.09447 0.09467 0.09476 0.09575 0.11819 Eigenvalues --- 0.11842 0.12196 0.12205 0.15997 0.16004 Eigenvalues --- 0.18662 0.18665 0.19119 0.19194 0.23149 Eigenvalues --- 0.23237 0.24777 0.24993 0.27939 0.27987 Eigenvalues --- 0.28021 0.28081 0.28255 0.30032 0.31172 Eigenvalues --- 0.31473 0.31891 0.32508 0.32530 0.32629 Eigenvalues --- 0.32633 0.32689 0.32755 0.32801 0.32850 Eigenvalues --- 0.32889 0.32915 0.32922 0.33014 0.33146 Eigenvalues --- 0.33159 0.33172 0.33661 0.34225 0.34986 Eigenvalues --- 0.35073 0.41450 0.54989 0.57217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.64296789D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11018 -0.09169 -0.34406 0.56444 -0.23887 Iteration 1 RMS(Cart)= 0.00044004 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 0.00001 0.00000 0.00000 2.53298 R2 2.84637 0.00000 -0.00001 -0.00001 -0.00002 2.84636 R3 2.80619 0.00002 0.00003 0.00004 0.00007 2.80626 R4 2.83371 0.00000 0.00001 -0.00002 -0.00001 2.83371 R5 2.05685 0.00000 -0.00002 0.00000 -0.00002 2.05683 R6 2.90434 -0.00001 -0.00001 -0.00004 -0.00005 2.90429 R7 2.09894 0.00000 0.00001 -0.00002 0.00000 2.09893 R8 2.09403 0.00000 -0.00001 0.00000 -0.00002 2.09401 R9 2.89938 -0.00001 -0.00001 -0.00002 -0.00003 2.89935 R10 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R11 2.08765 0.00000 0.00001 0.00000 0.00001 2.08766 R12 2.90221 0.00000 0.00001 0.00000 0.00001 2.90222 R13 2.08803 0.00000 0.00001 0.00000 0.00002 2.08805 R14 2.09239 0.00000 -0.00001 0.00000 -0.00001 2.09238 R15 2.09461 0.00001 0.00000 0.00002 0.00002 2.09463 R16 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 R17 2.53298 0.00000 0.00001 0.00000 0.00000 2.53298 R18 2.84637 0.00000 -0.00001 -0.00001 -0.00002 2.84636 R19 2.83371 0.00000 0.00001 -0.00002 -0.00001 2.83371 R20 2.05685 0.00000 -0.00002 0.00000 -0.00002 2.05683 R21 2.90434 -0.00001 -0.00001 -0.00004 -0.00005 2.90429 R22 2.09403 0.00000 -0.00001 0.00000 -0.00002 2.09401 R23 2.09894 0.00000 0.00001 -0.00002 0.00000 2.09893 R24 2.89938 -0.00001 -0.00001 -0.00002 -0.00003 2.89935 R25 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R26 2.08765 0.00000 0.00001 0.00000 0.00001 2.08766 R27 2.90221 0.00000 0.00001 0.00000 0.00001 2.90222 R28 2.08803 0.00000 0.00001 0.00000 0.00002 2.08805 R29 2.09239 0.00000 -0.00001 0.00000 -0.00001 2.09238 R30 2.09461 0.00001 0.00000 0.00002 0.00002 2.09463 R31 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 A1 2.15029 0.00000 0.00004 0.00002 0.00005 2.15034 A2 2.12304 -0.00001 -0.00004 -0.00002 -0.00006 2.12298 A3 2.00963 0.00000 0.00000 0.00000 0.00001 2.00963 A4 2.15356 -0.00001 -0.00004 -0.00002 -0.00005 2.15351 A5 2.12025 0.00000 0.00002 0.00002 0.00004 2.12029 A6 2.00920 0.00000 0.00002 0.00000 0.00002 2.00922 A7 1.96641 0.00000 -0.00004 0.00000 -0.00004 1.96637 A8 1.89515 0.00000 -0.00001 0.00001 0.00000 1.89515 A9 1.91876 0.00000 0.00002 0.00000 0.00002 1.91878 A10 1.91670 0.00000 0.00000 -0.00001 0.00000 1.91669 A11 1.91452 0.00000 0.00002 -0.00002 0.00001 1.91452 A12 1.84851 0.00000 0.00001 0.00001 0.00002 1.84853 A13 1.93341 0.00000 -0.00001 0.00001 0.00000 1.93341 A14 1.91279 0.00000 0.00001 -0.00001 0.00000 1.91279 A15 1.92177 0.00000 0.00000 -0.00001 -0.00002 1.92175 A16 1.91382 0.00000 0.00001 0.00001 0.00001 1.91383 A17 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A18 1.85553 0.00000 0.00000 0.00001 0.00000 1.85554 A19 1.93596 0.00000 0.00005 -0.00001 0.00004 1.93600 A20 1.92508 0.00000 -0.00001 -0.00001 -0.00002 1.92506 A21 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91326 A22 1.91995 0.00000 -0.00002 0.00000 -0.00002 1.91993 A23 1.91252 0.00000 -0.00001 0.00002 0.00001 1.91253 A24 1.85535 0.00000 -0.00001 0.00002 0.00001 1.85535 A25 1.96100 0.00000 0.00006 -0.00001 0.00005 1.96106 A26 1.91985 0.00000 -0.00003 0.00000 -0.00003 1.91982 A27 1.89421 0.00000 -0.00001 0.00002 0.00001 1.89422 A28 1.91703 0.00000 -0.00003 0.00001 -0.00003 1.91701 A29 1.92073 0.00000 -0.00001 -0.00001 -0.00002 1.92072 A30 1.84747 0.00000 0.00001 -0.00001 0.00000 1.84747 A31 2.12304 -0.00001 -0.00004 -0.00002 -0.00006 2.12298 A32 2.00963 0.00000 0.00000 0.00000 0.00001 2.00963 A33 2.15029 0.00000 0.00004 0.00002 0.00005 2.15034 A34 2.15356 -0.00001 -0.00004 -0.00002 -0.00005 2.15351 A35 2.12025 0.00000 0.00002 0.00002 0.00004 2.12029 A36 2.00920 0.00000 0.00002 0.00000 0.00002 2.00922 A37 1.96641 0.00000 -0.00004 0.00000 -0.00004 1.96637 A38 1.91876 0.00000 0.00002 0.00000 0.00002 1.91878 A39 1.89515 0.00000 -0.00001 0.00001 0.00000 1.89515 A40 1.91452 0.00000 0.00002 -0.00002 0.00001 1.91452 A41 1.91670 0.00000 0.00000 -0.00001 0.00000 1.91669 A42 1.84851 0.00000 0.00001 0.00001 0.00002 1.84853 A43 1.93341 0.00000 -0.00001 0.00001 0.00000 1.93341 A44 1.91279 0.00000 0.00001 -0.00001 0.00000 1.91279 A45 1.92177 0.00000 0.00000 -0.00001 -0.00002 1.92175 A46 1.91382 0.00000 0.00001 0.00001 0.00001 1.91383 A47 1.92495 0.00000 0.00000 0.00000 0.00000 1.92495 A48 1.85553 0.00000 0.00000 0.00001 0.00000 1.85554 A49 1.93596 0.00000 0.00005 -0.00001 0.00004 1.93600 A50 1.92508 0.00000 -0.00001 -0.00001 -0.00002 1.92506 A51 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91326 A52 1.91995 0.00000 -0.00002 0.00000 -0.00002 1.91993 A53 1.91252 0.00000 -0.00001 0.00002 0.00001 1.91253 A54 1.85535 0.00000 -0.00001 0.00002 0.00001 1.85535 A55 1.96100 0.00000 0.00006 -0.00001 0.00005 1.96106 A56 1.91985 0.00000 -0.00003 0.00000 -0.00003 1.91982 A57 1.89421 0.00000 -0.00001 0.00002 0.00001 1.89422 A58 1.91703 0.00000 -0.00003 0.00001 -0.00003 1.91701 A59 1.92073 0.00000 -0.00001 -0.00001 -0.00002 1.92072 A60 1.84747 0.00000 0.00001 -0.00001 0.00000 1.84747 D1 -0.02823 0.00000 -0.00005 0.00005 0.00000 -0.02823 D2 3.13433 0.00000 -0.00005 -0.00001 -0.00006 3.13426 D3 3.13764 0.00000 -0.00005 0.00009 0.00003 3.13767 D4 0.01700 0.00000 -0.00006 0.00003 -0.00003 0.01697 D5 0.28539 0.00000 -0.00031 -0.00005 -0.00036 0.28503 D6 2.42684 0.00000 -0.00034 -0.00004 -0.00038 2.42646 D7 -1.84263 0.00000 -0.00034 -0.00004 -0.00038 -1.84302 D8 -2.87903 0.00000 -0.00031 -0.00008 -0.00039 -2.87942 D9 -0.73758 0.00000 -0.00033 -0.00008 -0.00041 -0.73799 D10 1.27613 0.00000 -0.00033 -0.00008 -0.00042 1.27572 D11 -1.65942 0.00000 0.00053 -0.00025 0.00028 -1.65914 D12 1.50461 0.00000 0.00052 -0.00021 0.00031 1.50492 D13 1.50461 0.00000 0.00052 -0.00021 0.00031 1.50492 D14 -1.61455 0.00000 0.00051 -0.00017 0.00034 -1.61421 D15 0.27644 0.00000 0.00034 -0.00001 0.00033 0.27677 D16 -1.85067 0.00000 0.00037 -0.00002 0.00036 -1.85031 D17 2.41764 0.00000 0.00036 -0.00004 0.00032 2.41796 D18 -2.88489 0.00000 0.00035 0.00004 0.00039 -2.88451 D19 1.27118 0.00000 0.00038 0.00004 0.00042 1.27160 D20 -0.74370 0.00000 0.00037 0.00002 0.00038 -0.74331 D21 -0.77094 0.00000 -0.00027 -0.00002 -0.00029 -0.77124 D22 1.34307 0.00000 -0.00026 -0.00002 -0.00028 1.34280 D23 -2.90494 0.00000 -0.00026 -0.00002 -0.00028 -2.90522 D24 1.34393 0.00000 -0.00031 -0.00001 -0.00032 1.34361 D25 -2.82524 0.00000 -0.00030 0.00000 -0.00030 -2.82554 D26 -0.79007 0.00000 -0.00030 -0.00001 -0.00031 -0.79038 D27 -2.91451 0.00000 -0.00029 -0.00001 -0.00030 -2.91481 D28 -0.80049 0.00000 -0.00028 0.00000 -0.00028 -0.80078 D29 1.23467 0.00000 -0.00028 -0.00001 -0.00029 1.23439 D30 1.04074 0.00000 -0.00007 0.00001 -0.00006 1.04069 D31 -3.11077 0.00000 -0.00007 0.00000 -0.00008 -3.11085 D32 -1.07361 0.00000 -0.00009 0.00001 -0.00009 -1.07370 D33 -1.07266 0.00000 -0.00008 0.00002 -0.00006 -1.07273 D34 1.05900 0.00000 -0.00008 0.00000 -0.00008 1.05892 D35 3.09616 0.00000 -0.00010 0.00001 -0.00009 3.09607 D36 -3.11030 0.00000 -0.00008 0.00001 -0.00008 -3.11037 D37 -0.97863 0.00000 -0.00008 -0.00001 -0.00009 -0.97873 D38 1.05853 0.00000 -0.00010 0.00000 -0.00010 1.05842 D39 -0.78086 0.00000 0.00035 0.00002 0.00038 -0.78049 D40 -2.92390 0.00000 0.00037 0.00002 0.00040 -2.92351 D41 1.33200 0.00000 0.00038 0.00004 0.00042 1.33242 D42 -2.91552 0.00000 0.00035 0.00005 0.00040 -2.91512 D43 1.22463 0.00000 0.00037 0.00005 0.00042 1.22505 D44 -0.80265 0.00000 0.00037 0.00007 0.00044 -0.80221 D45 1.33393 0.00000 0.00038 0.00001 0.00040 1.33433 D46 -0.80911 0.00000 0.00040 0.00001 0.00042 -0.80869 D47 -2.83639 0.00000 0.00041 0.00003 0.00044 -2.83595 D48 3.13764 0.00000 -0.00005 0.00009 0.00003 3.13767 D49 0.01700 0.00000 -0.00006 0.00003 -0.00003 0.01697 D50 -0.02823 0.00000 -0.00005 0.00005 0.00000 -0.02823 D51 3.13433 0.00000 -0.00005 -0.00001 -0.00006 3.13426 D52 -2.87903 0.00000 -0.00031 -0.00008 -0.00039 -2.87942 D53 -0.73758 0.00000 -0.00033 -0.00008 -0.00041 -0.73799 D54 1.27613 0.00000 -0.00033 -0.00008 -0.00042 1.27572 D55 0.28539 0.00000 -0.00031 -0.00005 -0.00036 0.28503 D56 2.42684 0.00000 -0.00034 -0.00004 -0.00038 2.42646 D57 -1.84263 0.00000 -0.00034 -0.00004 -0.00038 -1.84302 D58 0.27644 0.00000 0.00034 -0.00001 0.00033 0.27677 D59 2.41763 0.00000 0.00036 -0.00004 0.00033 2.41796 D60 -1.85067 0.00000 0.00037 -0.00002 0.00036 -1.85031 D61 -2.88490 0.00000 0.00035 0.00004 0.00039 -2.88451 D62 -0.74370 0.00000 0.00037 0.00002 0.00039 -0.74332 D63 1.27118 0.00000 0.00038 0.00004 0.00042 1.27160 D64 -0.77094 0.00000 -0.00027 -0.00002 -0.00029 -0.77123 D65 1.34308 0.00000 -0.00026 -0.00002 -0.00028 1.34280 D66 -2.90494 0.00000 -0.00026 -0.00002 -0.00028 -2.90522 D67 -2.91451 0.00000 -0.00029 -0.00001 -0.00030 -2.91481 D68 -0.80049 0.00000 -0.00028 0.00000 -0.00028 -0.80078 D69 1.23468 0.00000 -0.00028 -0.00001 -0.00029 1.23439 D70 1.34393 0.00000 -0.00032 -0.00001 -0.00032 1.34361 D71 -2.82524 0.00000 -0.00030 0.00000 -0.00030 -2.82554 D72 -0.79007 0.00000 -0.00030 -0.00001 -0.00031 -0.79038 D73 1.04075 0.00000 -0.00007 0.00001 -0.00006 1.04069 D74 -3.11077 0.00000 -0.00007 0.00000 -0.00008 -3.11085 D75 -1.07361 0.00000 -0.00009 0.00001 -0.00009 -1.07370 D76 -1.07266 0.00000 -0.00008 0.00002 -0.00006 -1.07273 D77 1.05900 0.00000 -0.00008 0.00000 -0.00008 1.05892 D78 3.09616 0.00000 -0.00010 0.00001 -0.00009 3.09607 D79 -3.11030 0.00000 -0.00008 0.00001 -0.00007 -3.11037 D80 -0.97863 0.00000 -0.00008 -0.00001 -0.00009 -0.97873 D81 1.05853 0.00000 -0.00010 0.00000 -0.00010 1.05842 D82 -0.78087 0.00000 0.00035 0.00002 0.00038 -0.78049 D83 -2.92391 0.00000 0.00037 0.00002 0.00040 -2.92351 D84 1.33200 0.00000 0.00038 0.00004 0.00042 1.33242 D85 -2.91552 0.00000 0.00035 0.00005 0.00040 -2.91512 D86 1.22463 0.00000 0.00037 0.00005 0.00042 1.22505 D87 -0.80265 0.00000 0.00037 0.00007 0.00044 -0.80221 D88 1.33393 0.00000 0.00038 0.00001 0.00040 1.33433 D89 -0.80911 0.00000 0.00040 0.00001 0.00042 -0.80869 D90 -2.83639 0.00000 0.00041 0.00003 0.00044 -2.83595 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.656676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.485 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4995 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1107 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1081 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R10 R(4,15) 1.107 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R13 R(5,16) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1072 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1084 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1098 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3404 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5062 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4995 -DE/DX = 0.0 ! ! R20 R(8,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5369 -DE/DX = 0.0 ! ! R22 R(9,19) 1.1081 -DE/DX = 0.0 ! ! R23 R(9,30) 1.1107 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5343 -DE/DX = 0.0 ! ! R25 R(10,20) 1.107 -DE/DX = 0.0 ! ! R26 R(10,29) 1.1047 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R28 R(11,21) 1.1049 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1072 -DE/DX = 0.0 ! ! R30 R(12,22) 1.1084 -DE/DX = 0.0 ! ! R31 R(12,27) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.641 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.1432 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.39 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4814 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.1187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6669 -DE/DX = 0.0 ! ! A8 A(2,3,14) 108.5841 -DE/DX = 0.0 ! ! A9 A(2,3,23) 109.9367 -DE/DX = 0.0 ! ! A10 A(4,3,14) 109.8187 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.6939 -DE/DX = 0.0 ! ! A12 A(14,3,23) 105.9117 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.776 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5947 -DE/DX = 0.0 ! ! A15 A(3,4,24) 110.1091 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.6538 -DE/DX = 0.0 ! ! A17 A(5,4,24) 110.2915 -DE/DX = 0.0 ! ! A18 A(15,4,24) 106.3142 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9225 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.299 -DE/DX = 0.0 ! ! A21 A(4,5,25) 109.622 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.0053 -DE/DX = 0.0 ! ! A23 A(6,5,25) 109.5794 -DE/DX = 0.0 ! ! A24 A(16,5,25) 106.3035 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.3572 -DE/DX = 0.0 ! ! A26 A(1,6,17) 109.9992 -DE/DX = 0.0 ! ! A27 A(1,6,26) 108.5301 -DE/DX = 0.0 ! ! A28 A(5,6,17) 109.838 -DE/DX = 0.0 ! ! A29 A(5,6,26) 110.0499 -DE/DX = 0.0 ! ! A30 A(17,6,26) 105.8524 -DE/DX = 0.0 ! ! A31 A(1,7,8) 121.6409 -DE/DX = 0.0 ! ! A32 A(1,7,12) 115.1432 -DE/DX = 0.0 ! ! A33 A(8,7,12) 123.2025 -DE/DX = 0.0 ! ! A34 A(7,8,9) 123.39 -DE/DX = 0.0 ! ! A35 A(7,8,18) 121.4814 -DE/DX = 0.0 ! ! A36 A(9,8,18) 115.1187 -DE/DX = 0.0 ! ! A37 A(8,9,10) 112.6669 -DE/DX = 0.0 ! ! A38 A(8,9,19) 109.9367 -DE/DX = 0.0 ! ! A39 A(8,9,30) 108.5841 -DE/DX = 0.0 ! ! A40 A(10,9,19) 109.6939 -DE/DX = 0.0 ! ! A41 A(10,9,30) 109.8187 -DE/DX = 0.0 ! ! A42 A(19,9,30) 105.9117 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.776 -DE/DX = 0.0 ! ! A44 A(9,10,20) 109.5947 -DE/DX = 0.0 ! ! A45 A(9,10,29) 110.1091 -DE/DX = 0.0 ! ! A46 A(11,10,20) 109.6538 -DE/DX = 0.0 ! ! A47 A(11,10,29) 110.2915 -DE/DX = 0.0 ! ! A48 A(20,10,29) 106.3142 -DE/DX = 0.0 ! ! A49 A(10,11,12) 110.9225 -DE/DX = 0.0 ! ! A50 A(10,11,21) 110.299 -DE/DX = 0.0 ! ! A51 A(10,11,28) 109.622 -DE/DX = 0.0 ! ! A52 A(12,11,21) 110.0053 -DE/DX = 0.0 ! ! A53 A(12,11,28) 109.5794 -DE/DX = 0.0 ! ! A54 A(21,11,28) 106.3035 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.3572 -DE/DX = 0.0 ! ! A56 A(7,12,22) 109.9992 -DE/DX = 0.0 ! ! A57 A(7,12,27) 108.5301 -DE/DX = 0.0 ! ! A58 A(11,12,22) 109.838 -DE/DX = 0.0 ! ! A59 A(11,12,27) 110.0499 -DE/DX = 0.0 ! ! A60 A(22,12,27) 105.8524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6173 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.5836 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7733 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.9742 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 16.3514 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 139.0477 -DE/DX = 0.0 ! ! D7 D(2,1,6,26) -105.5752 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -164.9564 -DE/DX = 0.0 ! ! D9 D(7,1,6,17) -42.2601 -DE/DX = 0.0 ! ! D10 D(7,1,6,26) 73.117 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -95.0777 -DE/DX = 0.0 ! ! D12 D(2,1,7,12) 86.2076 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) 86.2076 -DE/DX = 0.0 ! ! D14 D(6,1,7,12) -92.5071 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 15.8389 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -106.0354 -DE/DX = 0.0 ! ! D17 D(1,2,3,23) 138.5203 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -165.2922 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) 72.8335 -DE/DX = 0.0 ! ! D20 D(13,2,3,23) -42.6108 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -44.1717 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 76.9525 -DE/DX = 0.0 ! ! D23 D(2,3,4,24) -166.4409 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 77.0015 -DE/DX = 0.0 ! ! D25 D(14,3,4,15) -161.8743 -DE/DX = 0.0 ! ! D26 D(14,3,4,24) -45.2676 -DE/DX = 0.0 ! ! D27 D(23,3,4,5) -166.9892 -DE/DX = 0.0 ! ! D28 D(23,3,4,15) -45.865 -DE/DX = 0.0 ! ! D29 D(23,3,4,24) 70.7417 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 59.6303 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -178.2342 -DE/DX = 0.0 ! ! D32 D(3,4,5,25) -61.5136 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -61.459 -DE/DX = 0.0 ! ! D34 D(15,4,5,16) 60.6765 -DE/DX = 0.0 ! ! D35 D(15,4,5,25) 177.3971 -DE/DX = 0.0 ! ! D36 D(24,4,5,6) -178.2071 -DE/DX = 0.0 ! ! D37 D(24,4,5,16) -56.0716 -DE/DX = 0.0 ! ! D38 D(24,4,5,25) 60.6491 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -44.7402 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -167.5273 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 76.3181 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) -167.0467 -DE/DX = 0.0 ! ! D43 D(16,5,6,17) 70.1661 -DE/DX = 0.0 ! ! D44 D(16,5,6,26) -45.9884 -DE/DX = 0.0 ! ! D45 D(25,5,6,1) 76.4288 -DE/DX = 0.0 ! ! D46 D(25,5,6,17) -46.3584 -DE/DX = 0.0 ! ! D47 D(25,5,6,26) -162.5129 -DE/DX = 0.0 ! ! D48 D(1,7,8,9) 179.7733 -DE/DX = 0.0 ! ! D49 D(1,7,8,18) 0.9742 -DE/DX = 0.0 ! ! D50 D(12,7,8,9) -1.6173 -DE/DX = 0.0 ! ! D51 D(12,7,8,18) 179.5836 -DE/DX = 0.0 ! ! D52 D(1,7,12,11) -164.9563 -DE/DX = 0.0 ! ! D53 D(1,7,12,22) -42.26 -DE/DX = 0.0 ! ! D54 D(1,7,12,27) 73.1171 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 16.3515 -DE/DX = 0.0 ! ! D56 D(8,7,12,22) 139.0478 -DE/DX = 0.0 ! ! D57 D(8,7,12,27) -105.5751 -DE/DX = 0.0 ! ! D58 D(7,8,9,10) 15.8388 -DE/DX = 0.0 ! ! D59 D(7,8,9,19) 138.5202 -DE/DX = 0.0 ! ! D60 D(7,8,9,30) -106.0355 -DE/DX = 0.0 ! ! D61 D(18,8,9,10) -165.2924 -DE/DX = 0.0 ! ! D62 D(18,8,9,19) -42.6109 -DE/DX = 0.0 ! ! D63 D(18,8,9,30) 72.8334 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -44.1716 -DE/DX = 0.0 ! ! D65 D(8,9,10,20) 76.9526 -DE/DX = 0.0 ! ! D66 D(8,9,10,29) -166.4408 -DE/DX = 0.0 ! ! D67 D(19,9,10,11) -166.9891 -DE/DX = 0.0 ! ! D68 D(19,9,10,20) -45.8649 -DE/DX = 0.0 ! ! D69 D(19,9,10,29) 70.7417 -DE/DX = 0.0 ! ! D70 D(30,9,10,11) 77.0017 -DE/DX = 0.0 ! ! D71 D(30,9,10,20) -161.8741 -DE/DX = 0.0 ! ! D72 D(30,9,10,29) -45.2675 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 59.6303 -DE/DX = 0.0 ! ! D74 D(9,10,11,21) -178.2342 -DE/DX = 0.0 ! ! D75 D(9,10,11,28) -61.5136 -DE/DX = 0.0 ! ! D76 D(20,10,11,12) -61.459 -DE/DX = 0.0 ! ! D77 D(20,10,11,21) 60.6765 -DE/DX = 0.0 ! ! D78 D(20,10,11,28) 177.3972 -DE/DX = 0.0 ! ! D79 D(29,10,11,12) -178.2071 -DE/DX = 0.0 ! ! D80 D(29,10,11,21) -56.0716 -DE/DX = 0.0 ! ! D81 D(29,10,11,28) 60.6491 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -44.7403 -DE/DX = 0.0 ! ! D83 D(10,11,12,22) -167.5274 -DE/DX = 0.0 ! ! D84 D(10,11,12,27) 76.318 -DE/DX = 0.0 ! ! D85 D(21,11,12,7) -167.0468 -DE/DX = 0.0 ! ! D86 D(21,11,12,22) 70.166 -DE/DX = 0.0 ! ! D87 D(21,11,12,27) -45.9885 -DE/DX = 0.0 ! ! D88 D(28,11,12,7) 76.4287 -DE/DX = 0.0 ! ! D89 D(28,11,12,22) -46.3585 -DE/DX = 0.0 ! ! D90 D(28,11,12,27) -162.513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742322 0.015590 0.085747 2 6 0 1.427653 0.872034 0.856124 3 6 0 2.925514 0.933922 0.890681 4 6 0 3.575759 0.212080 -0.300207 5 6 0 2.896943 -1.140367 -0.553448 6 6 0 1.402836 -0.955770 -0.857082 7 6 0 -0.742321 -0.015590 0.085746 8 6 0 -1.427653 -0.872034 0.856124 9 6 0 -2.925514 -0.933923 0.890680 10 6 0 -3.575759 -0.212079 -0.300207 11 6 0 -2.896942 1.140367 -0.553447 12 6 0 -1.402836 0.955769 -0.857083 13 1 0 0.920992 1.567081 1.523137 14 1 0 3.276615 0.481726 1.842481 15 1 0 3.496276 0.843885 -1.205666 16 1 0 3.390615 -1.666285 -1.390459 17 1 0 0.886535 -1.935688 -0.814833 18 1 0 -0.920993 -1.567080 1.523137 19 1 0 -3.259584 -1.990204 0.914766 20 1 0 -3.496278 -0.843883 -1.205667 21 1 0 -3.390615 1.666287 -1.390458 22 1 0 -0.886534 1.935687 -0.814836 23 1 0 3.259584 1.990203 0.914768 24 1 0 4.655511 0.070034 -0.114722 25 1 0 3.017500 -1.789176 0.335652 26 1 0 1.268274 -0.586719 -1.895027 27 1 0 -1.268275 0.586716 -1.895028 28 1 0 -3.017498 1.789176 0.335653 29 1 0 -4.655511 -0.070032 -0.114721 30 1 0 -3.276615 -0.481727 1.842481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340394 0.000000 3 C 2.501516 1.499537 0.000000 4 C 2.866345 2.527251 1.536909 0.000000 5 C 2.527291 2.862772 2.527647 1.534286 0.000000 6 C 1.506236 2.505306 2.990679 2.528947 1.535782 7 C 1.484970 2.467822 3.873307 4.341268 3.862375 8 C 2.467822 3.345825 4.713039 5.248479 4.556427 9 C 3.873307 4.713039 6.141935 6.708061 6.002427 10 C 4.341269 5.248479 6.708061 7.164085 6.543831 11 C 3.862374 4.556426 6.002426 6.543830 6.226625 12 C 2.524790 3.309646 4.667951 5.064542 4.793129 13 H 2.122531 1.088440 2.195221 3.494051 3.942951 14 H 3.118660 2.131643 1.110710 2.180208 2.918186 15 H 3.152473 2.920782 2.174522 1.106956 2.172980 16 H 3.467182 3.917068 3.490129 2.179721 1.104939 17 H 2.153910 3.311829 3.911634 3.479895 2.177751 18 H 2.708792 3.451133 4.631482 5.168246 4.367027 19 H 4.552552 5.492362 6.841530 7.283414 6.385977 20 H 4.513554 5.607178 6.985318 7.207539 6.433239 21 H 4.688832 5.375283 6.755252 7.199564 6.936230 22 H 2.674134 3.046132 4.294651 4.811207 4.883147 23 H 3.304994 2.147024 1.108112 2.176661 3.476727 24 H 3.918699 3.464796 2.179456 1.104738 2.179475 25 H 2.914802 3.143333 2.780609 2.172785 1.107243 26 H 2.136087 3.118043 3.580358 2.916508 2.181496 27 H 2.879610 3.862418 5.046641 5.113557 4.704434 28 H 4.164649 4.568523 6.029834 6.809007 6.659830 29 H 5.402232 6.231766 7.713021 8.238191 7.640528 30 H 4.414215 4.993567 6.432448 7.213010 6.654856 6 7 8 9 10 6 C 0.000000 7 C 2.524790 0.000000 8 C 3.309646 1.340394 0.000000 9 C 4.667951 2.501516 1.499537 0.000000 10 C 5.064543 2.866345 2.527252 1.536909 0.000000 11 C 4.793129 2.527291 2.862771 2.527647 1.534286 12 C 3.394964 1.506236 2.505306 2.990679 2.528947 13 H 3.501770 2.708792 3.451134 4.631483 5.168246 14 H 3.586793 4.414214 4.993566 6.432448 7.213009 15 H 2.782581 4.513552 5.607177 6.985317 7.207537 16 H 2.177289 4.688832 5.375284 6.755253 7.199565 17 H 1.108419 2.674134 3.046133 4.294651 4.811210 18 H 3.382208 2.122531 1.088440 2.195221 3.494052 19 H 5.093885 3.304994 2.147025 1.108112 2.176661 20 H 4.912774 3.152474 2.920784 2.174522 1.106956 21 H 5.489704 3.467182 3.917068 3.490129 2.179721 22 H 3.688295 2.153910 3.311829 3.911634 3.479896 23 H 3.907138 4.552552 5.492361 6.841530 7.283414 24 H 3.490453 5.402232 6.231767 7.713021 8.238191 25 H 2.173550 4.164651 4.568526 6.029837 6.809010 26 H 1.109791 2.879609 3.862416 5.046640 5.113557 27 H 3.254448 2.136087 3.118043 3.580357 2.916507 28 H 5.338230 2.914801 3.143332 2.780609 2.172785 29 H 6.167593 3.918699 3.464796 2.179456 1.104738 30 H 5.423064 3.118661 2.131643 1.110710 2.180208 11 12 13 14 15 11 C 0.000000 12 C 1.535782 0.000000 13 H 4.367026 3.382208 0.000000 14 H 6.654855 5.423064 2.613223 0.000000 15 H 6.433236 4.912771 3.821186 3.077436 0.000000 16 H 6.936229 5.489703 5.004272 3.883150 2.519180 17 H 4.883149 3.688296 4.211494 4.314822 3.832692 18 H 3.942950 3.501770 3.635365 4.681826 5.724630 19 H 3.476727 3.907137 5.522826 7.049325 7.626922 20 H 2.172980 2.782581 5.724630 7.544568 7.193356 21 H 1.104939 2.177289 5.204693 7.503801 6.938282 22 H 2.177751 1.108419 2.978109 5.148508 4.533630 23 H 6.385976 5.093886 2.453193 1.771002 2.422046 24 H 7.640527 6.167592 4.344003 2.429298 1.769981 25 H 6.659832 5.338231 4.131577 2.737639 3.088349 26 H 4.704433 3.254447 4.055034 4.375383 2.736026 27 H 2.181496 1.109791 4.175866 5.885237 4.821027 28 H 1.107242 2.173550 4.119605 6.602712 6.760065 29 H 2.179475 3.490453 6.038220 8.188632 8.275085 30 H 2.918187 3.586794 4.681827 6.623674 7.544568 16 17 18 19 20 16 H 0.000000 17 H 2.583475 0.000000 18 H 5.204695 2.978109 0.000000 19 H 7.045860 4.492749 2.453194 0.000000 20 H 6.938285 4.533634 3.821188 2.422046 0.000000 21 H 7.555867 5.621351 5.004272 4.324483 2.519180 22 H 5.621348 4.258089 4.211494 4.902602 3.832691 23 H 4.324483 4.902602 5.522826 7.638272 7.626923 24 H 2.498454 4.326460 6.038222 8.243370 8.275087 25 H 1.770248 2.426127 4.119609 6.306947 6.760070 26 H 2.434006 1.769820 4.175865 5.510554 4.821027 27 H 5.199602 3.488918 4.055034 4.301252 2.736025 28 H 7.482218 5.517219 4.131575 3.831147 3.088349 29 H 8.301547 5.889406 4.344003 2.587569 1.769981 30 H 7.503802 5.148509 2.613222 1.771001 3.077436 21 22 23 24 25 21 H 0.000000 22 H 2.583474 0.000000 23 H 7.045859 4.492749 0.000000 24 H 8.301546 5.889404 2.587569 0.000000 25 H 7.482220 5.517219 3.831147 2.518448 0.000000 26 H 5.199603 3.488917 4.301255 3.882549 3.079225 27 H 2.434007 1.769820 5.510557 6.207068 5.384112 28 H 1.770248 2.426128 6.306944 7.876125 7.016110 29 H 2.498454 4.326460 8.243370 9.312075 7.876128 30 H 3.883150 4.314824 7.049326 8.188633 6.602715 26 27 28 29 30 26 H 0.000000 27 H 2.794822 0.000000 28 H 5.384111 3.079225 0.000000 29 H 6.207067 3.882548 2.518448 0.000000 30 H 5.885236 4.375383 2.737640 2.429297 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742315 0.015915 0.087386 2 6 0 1.427270 0.872660 0.857764 3 6 0 2.925104 0.935205 0.892321 4 6 0 3.575665 0.213648 -0.298567 5 6 0 2.897443 -1.139096 -0.551808 6 6 0 1.403255 -0.955155 -0.855443 7 6 0 -0.742315 -0.015916 0.087386 8 6 0 -1.427271 -0.872660 0.857763 9 6 0 -2.925104 -0.935205 0.892320 10 6 0 -3.575666 -0.213647 -0.298567 11 6 0 -2.897442 1.139097 -0.551807 12 6 0 -1.403255 0.955154 -0.855444 13 1 0 0.920305 1.567485 1.524777 14 1 0 3.276403 0.483162 1.844121 15 1 0 3.495905 0.845418 -1.204026 16 1 0 3.391346 -1.664799 -1.388819 17 1 0 0.887384 -1.935299 -0.813193 18 1 0 -0.920306 -1.567484 1.524777 19 1 0 -3.258711 -1.991633 0.916406 20 1 0 -3.495907 -0.845416 -1.204027 21 1 0 -3.391345 1.664801 -1.388818 22 1 0 -0.887382 1.935298 -0.813196 23 1 0 3.258711 1.991632 0.916408 24 1 0 4.655480 0.072075 -0.113082 25 1 0 3.018284 -1.787853 0.337292 26 1 0 1.268531 -0.586162 -1.893388 27 1 0 -1.268532 0.586160 -1.893388 28 1 0 -3.018282 1.787853 0.337293 29 1 0 -4.655480 -0.072073 -0.113081 30 1 0 -3.276404 -0.483164 1.844121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831903 0.4699852 0.4548666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08344 -1.06746 -0.98417 -0.94957 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77774 -0.73869 Alpha occ. eigenvalues -- -0.65045 -0.63387 -0.61573 -0.56689 -0.55319 Alpha occ. eigenvalues -- -0.53364 -0.53214 -0.52590 -0.50857 -0.50431 Alpha occ. eigenvalues -- -0.48459 -0.47895 -0.47206 -0.47023 -0.46702 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41591 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34128 -0.33356 Alpha virt. eigenvalues -- 0.05303 0.05757 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15665 0.16687 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19951 0.20986 0.20998 Alpha virt. eigenvalues -- 0.21386 0.21502 0.22254 0.22373 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06746 -0.98417 -0.94957 -0.94635 1 1 C 1S 0.34062 0.16779 0.36828 -0.01672 0.07016 2 1PX 0.00515 0.12741 -0.11840 -0.01290 0.00044 3 1PY 0.00417 0.00254 0.00576 -0.14569 0.10038 4 1PZ 0.00022 0.00099 0.00620 -0.09029 0.13237 5 2 C 1S 0.25376 0.21826 0.10813 -0.27237 0.29401 6 1PX -0.00410 0.06134 -0.16126 -0.05261 0.04034 7 1PY -0.06505 -0.04522 -0.06307 -0.03089 0.00870 8 1PZ -0.06136 -0.04272 -0.05287 -0.01370 0.02014 9 3 C 1S 0.20973 0.26881 -0.22817 -0.29458 0.28226 10 1PX -0.03413 -0.02375 -0.06665 0.04967 -0.06016 11 1PY -0.03852 -0.04494 0.02514 -0.02669 0.02707 12 1PZ -0.04288 -0.05200 0.04207 -0.01732 0.02511 13 4 C 1S 0.22077 0.29038 -0.30959 -0.02849 -0.00577 14 1PX -0.05711 -0.06266 0.00704 -0.00167 0.00004 15 1PY -0.02031 -0.02302 0.00601 -0.10481 0.10632 16 1PZ 0.02023 0.02782 -0.02929 -0.07992 0.08120 17 5 C 1S 0.23357 0.28191 -0.17776 0.26042 -0.27673 18 1PX -0.03885 -0.02491 -0.07495 -0.06422 0.05061 19 1PY 0.05321 0.06532 -0.05343 -0.03376 0.02651 20 1PZ 0.01110 0.01440 -0.01631 -0.03899 0.04114 21 6 C 1S 0.26849 0.22952 0.11917 0.29708 -0.27360 22 1PX 0.01088 0.06345 -0.12110 0.04290 -0.05952 23 1PY 0.04710 0.03021 0.04414 -0.04457 0.03863 24 1PZ 0.05139 0.03818 0.03642 -0.00977 0.03018 25 7 C 1S 0.34062 -0.16779 0.36828 0.01672 0.07016 26 1PX -0.00515 0.12741 0.11840 -0.01290 -0.00044 27 1PY -0.00417 0.00254 -0.00576 -0.14569 -0.10038 28 1PZ 0.00022 -0.00099 0.00620 0.09029 0.13237 29 8 C 1S 0.25376 -0.21826 0.10813 0.27237 0.29401 30 1PX 0.00410 0.06134 0.16126 -0.05261 -0.04034 31 1PY 0.06505 -0.04522 0.06307 -0.03089 -0.00870 32 1PZ -0.06136 0.04272 -0.05287 0.01370 0.02014 33 9 C 1S 0.20973 -0.26881 -0.22817 0.29458 0.28226 34 1PX 0.03413 -0.02375 0.06665 0.04967 0.06016 35 1PY 0.03852 -0.04494 -0.02514 -0.02669 -0.02707 36 1PZ -0.04288 0.05200 0.04207 0.01732 0.02511 37 10 C 1S 0.22077 -0.29038 -0.30959 0.02849 -0.00577 38 1PX 0.05711 -0.06266 -0.00704 -0.00167 -0.00004 39 1PY 0.02031 -0.02302 -0.00601 -0.10481 -0.10632 40 1PZ 0.02023 -0.02781 -0.02929 0.07992 0.08120 41 11 C 1S 0.23357 -0.28191 -0.17776 -0.26041 -0.27674 42 1PX 0.03885 -0.02491 0.07495 -0.06422 -0.05061 43 1PY -0.05321 0.06532 0.05343 -0.03376 -0.02651 44 1PZ 0.01110 -0.01440 -0.01631 0.03899 0.04114 45 12 C 1S 0.26849 -0.22952 0.11917 -0.29708 -0.27360 46 1PX -0.01088 0.06345 0.12110 0.04290 0.05952 47 1PY -0.04710 0.03021 -0.04414 -0.04457 -0.03863 48 1PZ 0.05139 -0.03818 0.03642 0.00977 0.03018 49 13 H 1S 0.08604 0.06196 0.05208 -0.12798 0.13494 50 14 H 1S 0.08217 0.10702 -0.10042 -0.12600 0.12213 51 15 H 1S 0.09202 0.11948 -0.12599 -0.00923 -0.00654 52 16 H 1S 0.08486 0.10516 -0.07884 0.12758 -0.13722 53 17 H 1S 0.10519 0.07710 0.06563 0.14588 -0.12370 54 18 H 1S 0.08604 -0.06196 0.05208 0.12798 0.13494 55 19 H 1S 0.07483 -0.09902 -0.10048 0.13927 0.13243 56 20 H 1S 0.09202 -0.11948 -0.12599 0.00923 -0.00654 57 21 H 1S 0.08486 -0.10516 -0.07884 -0.12758 -0.13722 58 22 H 1S 0.10519 -0.07710 0.06563 -0.14588 -0.12370 59 23 H 1S 0.07483 0.09902 -0.10048 -0.13927 0.13243 60 24 H 1S 0.07933 0.10905 -0.14118 -0.01394 -0.00247 61 25 H 1S 0.09668 0.11643 -0.07561 0.10689 -0.11144 62 26 H 1S 0.10962 0.08815 0.05194 0.12625 -0.12938 63 27 H 1S 0.10962 -0.08815 0.05194 -0.12625 -0.12938 64 28 H 1S 0.09668 -0.11643 -0.07561 -0.10689 -0.11144 65 29 H 1S 0.07933 -0.10905 -0.14118 0.01394 -0.00247 66 30 H 1S 0.08217 -0.10702 -0.10042 0.12600 0.12213 6 7 8 9 10 O O O O O Eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77774 -0.73869 1 1 C 1S -0.26834 -0.16696 -0.07631 -0.11705 0.19144 2 1PX -0.16143 0.11191 -0.03937 0.12063 0.09979 3 1PY -0.03524 -0.07981 -0.20748 0.08877 -0.01852 4 1PZ -0.02169 -0.12886 -0.11894 0.16784 -0.03660 5 2 C 1S -0.28014 -0.01768 -0.18888 0.24605 -0.04935 6 1PX 0.07010 0.18913 0.17228 -0.00717 -0.09794 7 1PY 0.06384 0.07577 0.02868 0.02679 -0.11416 8 1PZ 0.05323 0.05387 0.04905 0.07147 -0.13204 9 3 C 1S 0.08322 0.24089 0.25951 -0.05586 -0.14651 10 1PX 0.14845 -0.03843 0.08550 -0.17114 0.06980 11 1PY -0.02329 0.07150 0.05215 0.00499 -0.06083 12 1PZ -0.05256 0.09746 0.05146 0.08353 -0.15933 13 4 C 1S 0.32058 -0.23551 -0.06427 -0.21480 0.24963 14 1PX 0.05177 -0.07255 -0.01187 -0.07338 0.06692 15 1PY -0.00671 0.07703 0.13662 -0.14255 0.10154 16 1PZ 0.00363 0.08911 0.10246 -0.02014 -0.06446 17 5 C 1S 0.10271 -0.08032 -0.19863 0.27349 -0.24914 18 1PX 0.13715 -0.17096 -0.12736 0.00215 -0.00145 19 1PY 0.05099 -0.06299 -0.00165 -0.12067 0.17863 20 1PZ 0.01632 -0.02946 -0.00741 -0.00142 0.00234 21 6 C 1S -0.21925 0.27009 0.23796 -0.09112 0.06162 22 1PX 0.05102 -0.01740 -0.11660 0.17872 -0.12666 23 1PY -0.04234 -0.05492 -0.04197 -0.08131 0.12933 24 1PZ -0.03733 -0.07172 -0.03649 0.02285 0.02890 25 7 C 1S 0.26834 -0.16696 0.07631 -0.11705 -0.19144 26 1PX -0.16143 -0.11191 -0.03937 -0.12063 0.09979 27 1PY -0.03524 0.07981 -0.20748 -0.08877 -0.01852 28 1PZ 0.02169 -0.12886 0.11894 0.16784 0.03660 29 8 C 1S 0.28014 -0.01768 0.18888 0.24605 0.04935 30 1PX 0.07010 -0.18913 0.17228 0.00717 -0.09794 31 1PY 0.06384 -0.07577 0.02868 -0.02679 -0.11416 32 1PZ -0.05323 0.05387 -0.04905 0.07147 0.13204 33 9 C 1S -0.08322 0.24089 -0.25951 -0.05586 0.14651 34 1PX 0.14845 0.03843 0.08550 0.17114 0.06980 35 1PY -0.02329 -0.07150 0.05215 -0.00499 -0.06083 36 1PZ 0.05256 0.09746 -0.05146 0.08353 0.15933 37 10 C 1S -0.32058 -0.23551 0.06427 -0.21480 -0.24963 38 1PX 0.05177 0.07255 -0.01187 0.07338 0.06692 39 1PY -0.00671 -0.07704 0.13662 0.14255 0.10154 40 1PZ -0.00363 0.08911 -0.10246 -0.02014 0.06446 41 11 C 1S -0.10271 -0.08032 0.19863 0.27349 0.24914 42 1PX 0.13715 0.17096 -0.12736 -0.00215 -0.00145 43 1PY 0.05099 0.06299 -0.00165 0.12067 0.17863 44 1PZ -0.01632 -0.02946 0.00741 -0.00142 -0.00234 45 12 C 1S 0.21925 0.27009 -0.23796 -0.09112 -0.06162 46 1PX 0.05102 0.01740 -0.11660 -0.17872 -0.12666 47 1PY -0.04234 0.05491 -0.04197 0.08131 0.12933 48 1PZ 0.03733 -0.07172 0.03649 0.02285 -0.02890 49 13 H 1S -0.10601 -0.00904 -0.10403 0.15046 -0.08644 50 14 H 1S 0.04476 0.13050 0.14392 -0.01577 -0.12081 51 15 H 1S 0.13778 -0.11773 -0.03070 -0.13237 0.17591 52 16 H 1S 0.06023 -0.05045 -0.11925 0.15860 -0.16654 53 17 H 1S -0.08833 0.14987 0.16086 -0.04442 -0.00538 54 18 H 1S 0.10601 -0.00904 0.10403 0.15046 0.08644 55 19 H 1S -0.04959 0.14104 -0.16055 -0.05126 0.09119 56 20 H 1S -0.13778 -0.11773 0.03070 -0.13237 -0.17591 57 21 H 1S -0.06023 -0.05045 0.11925 0.15860 0.16654 58 22 H 1S 0.08833 0.14987 -0.16086 -0.04442 0.00538 59 23 H 1S 0.04959 0.14104 0.16055 -0.05126 -0.09119 60 24 H 1S 0.17370 -0.14473 -0.03603 -0.13071 0.13873 61 25 H 1S 0.04580 -0.03813 -0.09823 0.16335 -0.17542 62 26 H 1S -0.08767 0.15163 0.12269 -0.08334 0.04515 63 27 H 1S 0.08767 0.15163 -0.12269 -0.08334 -0.04515 64 28 H 1S -0.04580 -0.03813 0.09823 0.16335 0.17542 65 29 H 1S -0.17370 -0.14473 0.03603 -0.13071 -0.13873 66 30 H 1S -0.04476 0.13050 -0.14392 -0.01577 0.12082 11 12 13 14 15 O O O O O Eigenvalues -- -0.65045 -0.63387 -0.61573 -0.56689 -0.55319 1 1 C 1S -0.16305 0.15595 0.03700 0.04455 0.10541 2 1PX 0.22182 0.10254 0.26865 -0.01151 -0.11355 3 1PY 0.07596 -0.09814 -0.01637 -0.05483 0.03675 4 1PZ 0.02221 0.00277 -0.02856 0.05984 -0.12944 5 2 C 1S 0.20185 -0.13409 -0.03684 0.07267 -0.07019 6 1PX 0.00936 0.06002 0.14158 -0.15938 0.07501 7 1PY 0.07702 -0.22478 -0.20571 0.01509 0.04415 8 1PZ 0.01395 -0.12904 -0.18544 0.13382 -0.10877 9 3 C 1S -0.14477 0.06408 0.00959 -0.06488 0.07310 10 1PX -0.17493 0.06720 -0.08212 0.10356 -0.03418 11 1PY 0.02304 -0.14956 -0.16556 -0.06896 0.22537 12 1PZ -0.13744 0.02241 -0.10832 0.14293 -0.02821 13 4 C 1S 0.11128 -0.06323 -0.02029 0.04864 -0.08609 14 1PX -0.02162 -0.07356 -0.20204 0.31491 -0.16103 15 1PY 0.07976 -0.08468 -0.02705 -0.06862 0.03674 16 1PZ -0.18902 0.18507 0.07899 0.11568 -0.16994 17 5 C 1S -0.11533 0.05146 -0.00082 -0.06583 0.09510 18 1PX -0.07715 0.01215 -0.10686 0.09786 0.08609 19 1PY 0.15274 -0.01956 0.13252 -0.13881 0.01013 20 1PZ -0.13254 0.21120 0.13338 0.13235 -0.22358 21 6 C 1S 0.10849 -0.10529 -0.01440 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-0.11249 57 21 H 1S -0.02526 0.19811 0.17327 0.06916 0.17268 58 22 H 1S -0.06334 -0.21661 -0.13089 -0.18453 -0.24591 59 23 H 1S 0.06925 0.17921 -0.27451 -0.25753 0.17459 60 24 H 1S 0.19256 -0.12731 0.12577 0.13248 -0.09158 61 25 H 1S 0.08297 -0.18144 0.13105 -0.11136 0.18043 62 26 H 1S -0.10985 0.21033 -0.06408 0.22907 -0.25327 63 27 H 1S 0.10985 0.21033 0.06409 0.22907 0.25327 64 28 H 1S -0.08297 -0.18143 -0.13106 -0.11136 -0.18043 65 29 H 1S -0.19256 -0.12731 -0.12577 0.13248 0.09158 66 30 H 1S -0.14642 -0.10534 -0.16356 0.25489 0.19329 51 52 53 54 55 V V V V V Eigenvalues -- 0.22254 0.22373 0.22460 0.22493 0.22674 1 1 C 1S 0.05045 0.21698 0.02049 0.07271 0.05279 2 1PX 0.02174 0.11586 0.02096 0.01372 0.29262 3 1PY 0.00213 0.07875 -0.02653 0.05415 0.10321 4 1PZ 0.02529 0.13425 0.00054 0.04801 0.09692 5 2 C 1S -0.09757 -0.23494 -0.02461 -0.06560 -0.20224 6 1PX 0.11939 0.07759 -0.03057 0.07092 -0.08468 7 1PY -0.02425 0.15384 -0.01192 0.06336 0.15274 8 1PZ -0.04609 0.10190 0.01993 0.01592 0.14176 9 3 C 1S -0.06186 0.08045 0.03506 0.00087 0.14483 10 1PX 0.03713 -0.02032 -0.03410 0.03492 -0.12462 11 1PY -0.10164 -0.10452 0.18686 -0.21891 -0.00828 12 1PZ 0.01343 -0.02603 -0.16083 0.16191 -0.02494 13 4 C 1S -0.09640 -0.09509 -0.00224 -0.02577 0.02921 14 1PX -0.19656 0.00412 0.18659 -0.18960 0.22064 15 1PY 0.05263 -0.02954 -0.13801 0.13876 -0.05353 16 1PZ -0.12711 -0.06858 0.10828 -0.14072 0.08102 17 5 C 1S -0.10418 -0.04548 0.01659 -0.02806 0.08617 18 1PX -0.06352 -0.11682 -0.09991 0.06684 -0.03823 19 1PY 0.02875 0.05012 -0.01858 0.03969 0.04775 20 1PZ 0.24731 0.22780 0.20827 -0.13423 -0.16074 21 6 C 1S -0.10765 -0.16535 0.00139 -0.03505 -0.04032 22 1PX 0.11211 0.07298 0.00725 0.00065 -0.13599 23 1PY 0.12287 0.12011 0.12529 -0.12586 -0.13267 24 1PZ -0.05530 -0.09071 -0.18332 0.15454 0.04784 25 7 C 1S 0.05045 -0.21698 0.02049 -0.07271 -0.05279 26 1PX -0.02173 0.11586 -0.02096 0.01372 0.29262 27 1PY -0.00213 0.07875 0.02653 0.05415 0.10321 28 1PZ 0.02529 -0.13425 0.00054 -0.04801 -0.09692 29 8 C 1S -0.09757 0.23494 -0.02461 0.06560 0.20224 30 1PX -0.11939 0.07759 0.03058 0.07092 -0.08468 31 1PY 0.02425 0.15384 0.01192 0.06336 0.15274 32 1PZ -0.04609 -0.10190 0.01993 -0.01592 -0.14176 33 9 C 1S -0.06186 -0.08045 0.03506 -0.00087 -0.14483 34 1PX -0.03713 -0.02032 0.03410 0.03492 -0.12462 35 1PY 0.10164 -0.10452 -0.18687 -0.21891 -0.00828 36 1PZ 0.01343 0.02603 -0.16083 -0.16191 0.02494 37 10 C 1S -0.09640 0.09509 -0.00224 0.02577 -0.02921 38 1PX 0.19656 0.00412 -0.18659 -0.18960 0.22064 39 1PY -0.05263 -0.02954 0.13801 0.13876 -0.05353 40 1PZ -0.12711 0.06858 0.10828 0.14072 -0.08101 41 11 C 1S -0.10418 0.04548 0.01659 0.02806 -0.08617 42 1PX 0.06352 -0.11682 0.09991 0.06684 -0.03823 43 1PY -0.02875 0.05012 0.01858 0.03969 0.04775 44 1PZ 0.24731 -0.22780 0.20827 0.13423 0.16074 45 12 C 1S -0.10765 0.16535 0.00139 0.03505 0.04032 46 1PX -0.11211 0.07298 -0.00725 0.00065 -0.13599 47 1PY -0.12287 0.12011 -0.12529 -0.12586 -0.13267 48 1PZ -0.05530 0.09071 -0.18332 -0.15454 -0.04784 49 13 H 1S 0.16696 0.07024 0.00185 0.03260 -0.05307 50 14 H 1S -0.02518 -0.07265 0.19228 -0.23057 -0.04455 51 15 H 1S -0.08961 0.02720 0.18526 -0.19123 0.09609 52 16 H 1S 0.28364 0.25566 0.17294 -0.09229 -0.13865 53 17 H 1S 0.22694 0.25457 0.12391 -0.09235 -0.13624 54 18 H 1S 0.16696 -0.07024 0.00185 -0.03260 0.05307 55 19 H 1S 0.11859 -0.03692 -0.18430 -0.18555 0.05850 56 20 H 1S -0.08961 -0.02721 0.18526 0.19122 -0.09609 57 21 H 1S 0.28364 -0.25566 0.17294 0.09229 0.13865 58 22 H 1S 0.22694 -0.25457 0.12391 0.09235 0.13624 59 23 H 1S 0.11859 0.03692 -0.18430 0.18556 -0.05850 60 24 H 1S 0.27043 0.07136 -0.20490 0.23318 -0.22719 61 25 H 1S -0.11089 -0.11770 -0.17940 0.14208 0.09600 62 26 H 1S -0.01032 -0.00340 -0.19889 0.20502 0.10392 63 27 H 1S -0.01033 0.00340 -0.19889 -0.20502 -0.10392 64 28 H 1S -0.11089 0.11770 -0.17940 -0.14207 -0.09600 65 29 H 1S 0.27043 -0.07136 -0.20490 -0.23318 0.22719 66 30 H 1S -0.02518 0.07265 0.19229 0.23057 0.04455 56 57 58 59 60 V V V V V Eigenvalues -- 0.23199 0.23810 0.23833 0.24031 0.24038 1 1 C 1S -0.21116 -0.12659 -0.03807 -0.05884 -0.10606 2 1PX -0.18355 -0.10859 -0.05431 0.04094 -0.07800 3 1PY -0.12587 -0.04607 0.01166 -0.00835 -0.03589 4 1PZ -0.06707 -0.03818 0.00435 0.01917 -0.01337 5 2 C 1S 0.30147 0.02031 -0.15721 -0.00736 0.01620 6 1PX -0.04680 0.09093 0.09077 -0.09833 -0.02821 7 1PY -0.08283 -0.18339 -0.19518 -0.00285 -0.11663 8 1PZ -0.09053 -0.15258 -0.17131 -0.01812 -0.11177 9 3 C 1S -0.19693 -0.24156 0.06606 0.31638 0.17917 10 1PX 0.04557 -0.04457 0.00660 0.08320 0.08280 11 1PY -0.02854 0.05798 0.10769 0.03178 0.05569 12 1PZ -0.02458 -0.10566 0.01565 0.13877 0.06906 13 4 C 1S 0.02844 -0.05417 -0.14179 -0.09432 -0.23278 14 1PX -0.09439 -0.01241 -0.03257 -0.05077 -0.10909 15 1PY 0.04892 -0.05027 -0.06000 0.02285 -0.00462 16 1PZ -0.02301 0.17837 0.12886 -0.08733 0.04113 17 5 C 1S -0.06522 0.00538 0.09808 0.15103 0.23962 18 1PX 0.06291 0.01189 0.02417 0.06257 0.10636 19 1PY -0.01846 0.00428 -0.02605 -0.08227 -0.10403 20 1PZ 0.07561 -0.14676 -0.10787 0.10494 0.03127 21 6 C 1S 0.25453 -0.13859 -0.14674 0.15184 0.05931 22 1PX -0.00668 0.03923 0.00727 -0.06777 -0.05015 23 1PY 0.02715 0.08536 0.06492 -0.00219 0.04555 24 1PZ -0.09334 0.15223 0.13394 -0.11249 -0.01490 25 7 C 1S -0.21116 -0.12659 0.03807 0.05884 -0.10606 26 1PX 0.18355 0.10859 -0.05431 0.04094 0.07800 27 1PY 0.12587 0.04607 0.01166 -0.00835 0.03589 28 1PZ -0.06707 -0.03818 -0.00435 -0.01917 -0.01337 29 8 C 1S 0.30147 0.02031 0.15721 0.00736 0.01620 30 1PX 0.04680 -0.09093 0.09077 -0.09833 0.02821 31 1PY 0.08283 0.18340 -0.19518 -0.00285 0.11663 32 1PZ -0.09053 -0.15258 0.17131 0.01812 -0.11176 33 9 C 1S -0.19693 -0.24156 -0.06606 -0.31638 0.17917 34 1PX -0.04557 0.04457 0.00660 0.08320 -0.08280 35 1PY 0.02854 -0.05798 0.10769 0.03178 -0.05569 36 1PZ -0.02458 -0.10566 -0.01565 -0.13877 0.06906 37 10 C 1S 0.02844 -0.05417 0.14179 0.09432 -0.23278 38 1PX 0.09439 0.01241 -0.03257 -0.05077 0.10909 39 1PY -0.04892 0.05027 -0.06000 0.02285 0.00462 40 1PZ -0.02301 0.17837 -0.12886 0.08732 0.04114 41 11 C 1S -0.06522 0.00538 -0.09808 -0.15103 0.23961 42 1PX -0.06291 -0.01189 0.02417 0.06257 -0.10636 43 1PY 0.01846 -0.00428 -0.02605 -0.08227 0.10402 44 1PZ 0.07561 -0.14676 0.10787 -0.10494 0.03127 45 12 C 1S 0.25453 -0.13859 0.14674 -0.15185 0.05931 46 1PX 0.00668 -0.03923 0.00727 -0.06777 0.05015 47 1PY -0.02715 -0.08536 0.06492 -0.00219 -0.04555 48 1PZ -0.09334 0.15223 -0.13394 0.11249 -0.01490 49 13 H 1S -0.14730 0.19887 0.35553 -0.01870 0.10560 50 14 H 1S 0.12349 0.25387 -0.01775 -0.29685 -0.15834 51 15 H 1S -0.06895 0.17399 0.20684 -0.00202 0.17876 52 16 H 1S 0.07097 -0.10448 -0.15509 -0.07524 -0.20366 53 17 H 1S -0.13924 0.15184 0.14049 -0.10952 -0.01642 54 18 H 1S -0.14730 0.19887 -0.35553 0.01869 0.10559 55 19 H 1S 0.14263 0.10746 0.13503 0.23508 -0.17595 56 20 H 1S -0.06895 0.17399 -0.20684 0.00201 0.17876 57 21 H 1S 0.07097 -0.10448 0.15509 0.07524 -0.20366 58 22 H 1S -0.13924 0.15184 -0.14048 0.10952 -0.01642 59 23 H 1S 0.14263 0.10746 -0.13503 -0.23508 -0.17595 60 24 H 1S 0.06377 0.00062 0.08727 0.12473 0.22848 61 25 H 1S -0.02428 0.08955 -0.00715 -0.20366 -0.23129 62 26 H 1S -0.24218 0.17314 0.17884 -0.18498 -0.06312 63 27 H 1S -0.24218 0.17314 -0.17884 0.18498 -0.06312 64 28 H 1S -0.02428 0.08955 0.00716 0.20366 -0.23129 65 29 H 1S 0.06377 0.00062 -0.08728 -0.12473 0.22848 66 30 H 1S 0.12349 0.25387 0.01775 0.29685 -0.15833 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S 0.02250 -0.10716 -0.02071 0.06240 0.09120 2 1PX 0.05229 -0.09183 0.00676 0.04625 -0.02472 3 1PY -0.02090 0.03616 -0.00505 0.00893 0.13666 4 1PZ -0.03440 0.01248 0.01027 -0.01189 0.18568 5 2 C 1S 0.11679 -0.10754 -0.05338 0.05237 -0.19863 6 1PX -0.04407 0.04707 0.01937 -0.03905 0.20515 7 1PY 0.11895 -0.19684 -0.04901 0.10638 -0.00265 8 1PZ 0.12141 -0.18017 -0.06597 0.11922 -0.02304 9 3 C 1S -0.12564 0.14471 -0.04239 0.03861 -0.17795 10 1PX -0.01062 0.03136 -0.06075 0.04752 -0.05246 11 1PY -0.08719 0.11691 -0.01899 -0.00167 -0.04543 12 1PZ -0.10564 0.10014 0.07173 -0.08806 -0.06219 13 4 C 1S -0.20084 0.08177 0.29219 -0.29741 -0.03052 14 1PX -0.06268 0.01237 0.10535 -0.09354 -0.02965 15 1PY 0.02945 -0.05357 0.13536 -0.13456 0.04380 16 1PZ 0.07025 -0.01165 -0.11604 0.11363 0.04879 17 5 C 1S 0.28240 -0.23903 0.20242 -0.18043 0.06954 18 1PX 0.07384 -0.03098 -0.00393 -0.01013 0.08508 19 1PY -0.09122 0.08855 -0.17611 0.17547 -0.03252 20 1PZ 0.01321 -0.03878 0.04999 -0.05350 0.01835 21 6 C 1S -0.11256 0.16259 -0.10088 0.02779 0.27336 22 1PX -0.02081 -0.00968 -0.01416 0.02496 -0.10025 23 1PY 0.01059 -0.01775 0.09467 -0.09711 -0.03219 24 1PZ 0.00612 0.02660 0.01736 -0.00428 -0.10343 25 7 C 1S -0.02250 -0.10716 0.02071 0.06240 -0.09120 26 1PX 0.05229 0.09183 0.00676 -0.04625 -0.02472 27 1PY -0.02090 -0.03616 -0.00505 -0.00893 0.13666 28 1PZ 0.03440 0.01248 -0.01027 -0.01188 -0.18568 29 8 C 1S -0.11679 -0.10754 0.05338 0.05237 0.19862 30 1PX -0.04407 -0.04707 0.01937 0.03905 0.20515 31 1PY 0.11896 0.19684 -0.04901 -0.10638 -0.00265 32 1PZ -0.12141 -0.18017 0.06597 0.11922 0.02304 33 9 C 1S 0.12564 0.14471 0.04239 0.03861 0.17794 34 1PX -0.01062 -0.03136 -0.06076 -0.04752 -0.05246 35 1PY -0.08720 -0.11691 -0.01899 0.00167 -0.04542 36 1PZ 0.10564 0.10014 -0.07173 -0.08806 0.06219 37 10 C 1S 0.20084 0.08177 -0.29219 -0.29740 0.03052 38 1PX -0.06268 -0.01237 0.10535 0.09354 -0.02965 39 1PY 0.02945 0.05357 0.13537 0.13456 0.04380 40 1PZ -0.07025 -0.01165 0.11604 0.11362 -0.04879 41 11 C 1S -0.28240 -0.23903 -0.20243 -0.18043 -0.06954 42 1PX 0.07384 0.03097 -0.00393 0.01013 0.08508 43 1PY -0.09122 -0.08855 -0.17611 -0.17547 -0.03252 44 1PZ -0.01321 -0.03878 -0.04999 -0.05349 -0.01835 45 12 C 1S 0.11256 0.16259 0.10088 0.02779 -0.27336 46 1PX -0.02081 0.00968 -0.01416 -0.02496 -0.10025 47 1PY 0.01059 0.01775 0.09468 0.09711 -0.03218 48 1PZ -0.00612 0.02660 -0.01736 -0.00428 0.10343 49 13 H 1S -0.22862 0.29755 0.10494 -0.16699 0.21717 50 14 H 1S 0.12201 -0.12654 -0.00368 0.01347 0.14213 51 15 H 1S 0.15468 -0.03087 -0.31258 0.31349 0.03110 52 16 H 1S -0.22529 0.16540 -0.14496 0.13240 -0.06350 53 17 H 1S 0.07261 -0.12618 0.12722 -0.07836 -0.20797 54 18 H 1S 0.22862 0.29755 -0.10495 -0.16699 -0.21717 55 19 H 1S -0.14112 -0.18202 -0.05907 -0.03804 -0.14199 56 20 H 1S -0.15468 -0.03087 0.31259 0.31348 -0.03110 57 21 H 1S 0.22529 0.16539 0.14496 0.13240 0.06350 58 22 H 1S -0.07261 -0.12618 -0.12722 -0.07836 0.20797 59 23 H 1S 0.14112 -0.18202 0.05907 -0.03804 0.14200 60 24 H 1S 0.16494 -0.06561 -0.21524 0.21038 0.03476 61 25 H 1S -0.24387 0.22668 -0.23837 0.22662 -0.07410 62 26 H 1S 0.07267 -0.07468 0.05866 -0.00033 -0.23860 63 27 H 1S -0.07267 -0.07468 -0.05866 -0.00033 0.23860 64 28 H 1S 0.24387 0.22668 0.23838 0.22662 0.07410 65 29 H 1S -0.16494 -0.06561 0.21524 0.21038 -0.03476 66 30 H 1S -0.12201 -0.12654 0.00368 0.01347 -0.14213 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12823 2 1PX -0.08455 3 1PY -0.21850 4 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0.000000 0.000000 4.246925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249292 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.244565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269003 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 4.000882 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.196782 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.246925 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.249292 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.244565 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269003 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857440 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861828 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867454 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877204 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858287 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857440 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.868289 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867454 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877204 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858287 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868289 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877254 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866769 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858025 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858025 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866769 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861828 Mulliken charges: 1 1 C -0.000882 2 C -0.196782 3 C -0.246925 4 C -0.249292 5 C -0.244565 6 C -0.269003 7 C -0.000882 8 C -0.196782 9 C -0.246925 10 C -0.249292 11 C -0.244565 12 C -0.269003 13 H 0.142560 14 H 0.138172 15 H 0.132546 16 H 0.122796 17 H 0.141713 18 H 0.142560 19 H 0.131711 20 H 0.132546 21 H 0.122796 22 H 0.141713 23 H 0.131711 24 H 0.122746 25 H 0.133231 26 H 0.141975 27 H 0.141975 28 H 0.133231 29 H 0.122746 30 H 0.138172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000882 2 C -0.054222 3 C 0.022958 4 C 0.005999 5 C 0.011462 6 C 0.014685 7 C -0.000882 8 C -0.054222 9 C 0.022958 10 C 0.005999 11 C 0.011462 12 C 0.014685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4084 Tot= 0.4084 N-N= 4.026976986042D+02 E-N=-7.217156855429D+02 KE=-4.336069609542D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083437 -1.146515 2 O -1.067464 -1.128855 3 O -0.984174 -1.035251 4 O -0.949571 -1.011848 5 O -0.946348 -1.008182 6 O -0.900643 -0.952464 7 O -0.796201 -0.843132 8 O -0.788627 -0.834351 9 O -0.777735 -0.825230 10 O -0.738689 -0.789138 11 O -0.650448 -0.703008 12 O -0.633874 -0.680301 13 O -0.615734 -0.642610 14 O -0.566888 -0.610151 15 O -0.553186 -0.606906 16 O -0.533637 -0.560650 17 O -0.532137 -0.564069 18 O -0.525895 -0.572724 19 O -0.508568 -0.525702 20 O -0.504308 -0.515733 21 O -0.484587 -0.516751 22 O -0.478954 -0.523754 23 O -0.472064 -0.506965 24 O -0.470234 -0.507515 25 O -0.467015 -0.505480 26 O -0.424253 -0.461942 27 O -0.418753 -0.474085 28 O -0.415908 -0.482535 29 O -0.410891 -0.458047 30 O -0.410687 -0.450251 31 O -0.389154 -0.425290 32 O -0.341279 -0.407850 33 O -0.333559 -0.403061 34 V 0.053026 -0.298172 35 V 0.057570 -0.294727 36 V 0.139704 -0.227547 37 V 0.153996 -0.213472 38 V 0.154130 -0.212766 39 V 0.156653 -0.212343 40 V 0.166866 -0.223539 41 V 0.170888 -0.216636 42 V 0.171614 -0.220988 43 V 0.177148 -0.235470 44 V 0.177149 -0.223520 45 V 0.185818 -0.224661 46 V 0.199506 -0.229326 47 V 0.209858 -0.257601 48 V 0.209975 -0.250129 49 V 0.213860 -0.262588 50 V 0.215020 -0.262715 51 V 0.222545 -0.259190 52 V 0.223733 -0.248558 53 V 0.224599 -0.248610 54 V 0.224927 -0.248076 55 V 0.226743 -0.218584 56 V 0.231990 -0.262339 57 V 0.238097 -0.245744 58 V 0.238331 -0.261828 59 V 0.240313 -0.266463 60 V 0.240378 -0.264176 61 V 0.242221 -0.268811 62 V 0.242932 -0.259118 63 V 0.244453 -0.259662 64 V 0.244504 -0.254430 65 V 0.248601 -0.245298 66 V 0.249123 -0.233573 Total kinetic energy from orbitals=-4.336069609542D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C12H18|BHTTH|22-Ma r-2018|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,0.7423215263,0.0155897472,0. 0857465533|C,1.4276530367,0.8720337323,0.8561237201|C,2.9255136628,0.9 339222583,0.890680865|C,3.5757586354,0.2120800671,-0.3002073352|C,2.89 69434072,-1.1403667647,-0.5534478244|C,1.4028363474,-0.955770065,-0.85 70824835|C,-0.7423214091,-0.0155903841,0.0857462291|C,-1.427653145,-0. 8720338792,0.8561235355|C,-2.9255139544,-0.933922578,0.8906800822|C,-3 .5757590329,-0.212078846,-0.3002071798|C,-2.8969424992,1.1403674726,-0 .5534473517|C,-1.4028359574,0.9557691419,-0.8570834199|H,0.9209924936, 1.5670809273,1.5231368341|H,3.276614664,0.481725518,1.8424808709|H,3.4 962756588,0.843885108,-1.2056662688|H,3.3906154615,-1.6662854872,-1.39 04593667|H,0.8865350529,-1.9356882984,-0.8148333093|H,-0.9209927486,-1 .5670803115,1.523137462|H,-3.2595843343,-1.9902035908,0.9147657313|H,- 3.4962777814,-0.8438833994,-1.20566656|H,-3.3906146342,1.6662873472,-1 .390458167|H,-0.8865336653,1.9356868615,-0.8148355719|H,3.2595840007,1 .9902032293,0.9147678874|H,4.6555108711,0.0700338926,-0.114721972|H,3. 0175001829,-1.7891762655,0.3356518638|H,1.2682738597,-0.5867186176,-1. 8950274659|H,-1.2682748065,0.5867164726,-1.8950280893|H,-3.0174975865, 1.7891764063,0.3356529214|H,-4.6555110341,-0.0700315126,-0.1147208191| H,-3.2766152721,-0.4817271823,1.8424806285||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0153936|RMSD=4.629e-009|RMSF=6.508e-006|Dipole=-0.00000 03,-0.0000001,-0.1606893|PG=C01 [X(C12H18)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 20:36:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7423215263,0.0155897472,0.0857465533 C,0,1.4276530367,0.8720337323,0.8561237201 C,0,2.9255136628,0.9339222583,0.890680865 C,0,3.5757586354,0.2120800671,-0.3002073352 C,0,2.8969434072,-1.1403667647,-0.5534478244 C,0,1.4028363474,-0.955770065,-0.8570824835 C,0,-0.7423214091,-0.0155903841,0.0857462291 C,0,-1.427653145,-0.8720338792,0.8561235355 C,0,-2.9255139544,-0.933922578,0.8906800822 C,0,-3.5757590329,-0.212078846,-0.3002071798 C,0,-2.8969424992,1.1403674726,-0.5534473517 C,0,-1.4028359574,0.9557691419,-0.8570834199 H,0,0.9209924936,1.5670809273,1.5231368341 H,0,3.276614664,0.481725518,1.8424808709 H,0,3.4962756588,0.843885108,-1.2056662688 H,0,3.3906154615,-1.6662854872,-1.3904593667 H,0,0.8865350529,-1.9356882984,-0.8148333093 H,0,-0.9209927486,-1.5670803115,1.523137462 H,0,-3.2595843343,-1.9902035908,0.9147657313 H,0,-3.4962777814,-0.8438833994,-1.20566656 H,0,-3.3906146342,1.6662873472,-1.390458167 H,0,-0.8865336653,1.9356868615,-0.8148355719 H,0,3.2595840007,1.9902032293,0.9147678874 H,0,4.6555108711,0.0700338926,-0.114721972 H,0,3.0175001829,-1.7891762655,0.3356518638 H,0,1.2682738597,-0.5867186176,-1.8950274659 H,0,-1.2682748065,0.5867164726,-1.8950280893 H,0,-3.0174975865,1.7891764063,0.3356529214 H,0,-4.6555110341,-0.0700315126,-0.1147208191 H,0,-3.2766152721,-0.4817271823,1.8424806285 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.485 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1107 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.1081 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5343 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,24) 1.1047 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5358 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.1072 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.1084 calculate D2E/DX2 analytically ! ! R16 R(6,26) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3404 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5062 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4995 calculate D2E/DX2 analytically ! ! R20 R(8,18) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5369 calculate D2E/DX2 analytically ! ! R22 R(9,19) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(9,30) 1.1107 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.5343 calculate D2E/DX2 analytically ! ! R25 R(10,20) 1.107 calculate D2E/DX2 analytically ! ! R26 R(10,29) 1.1047 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.5358 calculate D2E/DX2 analytically ! ! R28 R(11,21) 1.1049 calculate D2E/DX2 analytically ! ! R29 R(11,28) 1.1072 calculate D2E/DX2 analytically ! ! R30 R(12,22) 1.1084 calculate D2E/DX2 analytically ! ! R31 R(12,27) 1.1098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.641 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.1432 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.39 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.4814 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.1187 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.6669 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 108.5841 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 109.9367 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 109.8187 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 109.6939 calculate D2E/DX2 analytically ! ! A12 A(14,3,23) 105.9117 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.776 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 109.5947 calculate D2E/DX2 analytically ! ! A15 A(3,4,24) 110.1091 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 109.6538 calculate D2E/DX2 analytically ! ! A17 A(5,4,24) 110.2915 calculate D2E/DX2 analytically ! ! A18 A(15,4,24) 106.3142 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.9225 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 110.299 calculate D2E/DX2 analytically ! ! A21 A(4,5,25) 109.622 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 110.0053 calculate D2E/DX2 analytically ! ! A23 A(6,5,25) 109.5794 calculate D2E/DX2 analytically ! ! A24 A(16,5,25) 106.3035 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.3572 calculate D2E/DX2 analytically ! ! A26 A(1,6,17) 109.9992 calculate D2E/DX2 analytically ! ! A27 A(1,6,26) 108.5301 calculate D2E/DX2 analytically ! ! A28 A(5,6,17) 109.838 calculate D2E/DX2 analytically ! ! A29 A(5,6,26) 110.0499 calculate D2E/DX2 analytically ! ! A30 A(17,6,26) 105.8524 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 121.6409 calculate D2E/DX2 analytically ! ! A32 A(1,7,12) 115.1432 calculate D2E/DX2 analytically ! ! A33 A(8,7,12) 123.2025 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 123.39 calculate D2E/DX2 analytically ! ! A35 A(7,8,18) 121.4814 calculate D2E/DX2 analytically ! ! A36 A(9,8,18) 115.1187 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 112.6669 calculate D2E/DX2 analytically ! ! A38 A(8,9,19) 109.9367 calculate D2E/DX2 analytically ! ! A39 A(8,9,30) 108.5841 calculate D2E/DX2 analytically ! ! A40 A(10,9,19) 109.6939 calculate D2E/DX2 analytically ! ! A41 A(10,9,30) 109.8187 calculate D2E/DX2 analytically ! ! A42 A(19,9,30) 105.9117 calculate D2E/DX2 analytically ! ! A43 A(9,10,11) 110.776 calculate D2E/DX2 analytically ! ! A44 A(9,10,20) 109.5947 calculate D2E/DX2 analytically ! ! A45 A(9,10,29) 110.1091 calculate D2E/DX2 analytically ! ! A46 A(11,10,20) 109.6538 calculate D2E/DX2 analytically ! ! A47 A(11,10,29) 110.2915 calculate D2E/DX2 analytically ! ! A48 A(20,10,29) 106.3142 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 110.9225 calculate D2E/DX2 analytically ! ! A50 A(10,11,21) 110.299 calculate D2E/DX2 analytically ! ! A51 A(10,11,28) 109.622 calculate D2E/DX2 analytically ! ! A52 A(12,11,21) 110.0053 calculate D2E/DX2 analytically ! ! A53 A(12,11,28) 109.5794 calculate D2E/DX2 analytically ! ! A54 A(21,11,28) 106.3035 calculate D2E/DX2 analytically ! ! A55 A(7,12,11) 112.3572 calculate D2E/DX2 analytically ! ! A56 A(7,12,22) 109.9992 calculate D2E/DX2 analytically ! ! A57 A(7,12,27) 108.5301 calculate D2E/DX2 analytically ! ! A58 A(11,12,22) 109.838 calculate D2E/DX2 analytically ! ! A59 A(11,12,27) 110.0499 calculate D2E/DX2 analytically ! ! A60 A(22,12,27) 105.8524 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6173 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 179.5836 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7733 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 0.9742 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 16.3514 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) 139.0477 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,26) -105.5752 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -164.9564 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,17) -42.2601 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,26) 73.117 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -95.0777 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,12) 86.2076 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) 86.2076 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,12) -92.5071 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 15.8389 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,14) -106.0354 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,23) 138.5203 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) -165.2922 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) 72.8335 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,23) -42.6108 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -44.1717 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,15) 76.9525 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,24) -166.4409 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 77.0015 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,15) -161.8743 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,24) -45.2676 calculate D2E/DX2 analytically ! ! D27 D(23,3,4,5) -166.9892 calculate D2E/DX2 analytically ! ! D28 D(23,3,4,15) -45.865 calculate D2E/DX2 analytically ! ! D29 D(23,3,4,24) 70.7417 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 59.6303 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,16) -178.2342 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,25) -61.5136 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -61.459 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,16) 60.6765 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,25) 177.3971 calculate D2E/DX2 analytically ! ! D36 D(24,4,5,6) -178.2071 calculate D2E/DX2 analytically ! ! D37 D(24,4,5,16) -56.0716 calculate D2E/DX2 analytically ! ! D38 D(24,4,5,25) 60.6491 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -44.7402 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,17) -167.5273 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,26) 76.3181 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,1) -167.0467 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,17) 70.1661 calculate D2E/DX2 analytically ! ! D44 D(16,5,6,26) -45.9884 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,1) 76.4288 calculate D2E/DX2 analytically ! ! D46 D(25,5,6,17) -46.3584 calculate D2E/DX2 analytically ! ! D47 D(25,5,6,26) -162.5129 calculate D2E/DX2 analytically ! ! D48 D(1,7,8,9) 179.7733 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,18) 0.9742 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,9) -1.6173 calculate D2E/DX2 analytically ! ! D51 D(12,7,8,18) 179.5836 calculate D2E/DX2 analytically ! ! D52 D(1,7,12,11) -164.9563 calculate D2E/DX2 analytically ! ! D53 D(1,7,12,22) -42.26 calculate D2E/DX2 analytically ! ! D54 D(1,7,12,27) 73.1171 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,11) 16.3515 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,22) 139.0478 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,27) -105.5751 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,10) 15.8388 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,19) 138.5202 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,30) -106.0355 calculate D2E/DX2 analytically ! ! D61 D(18,8,9,10) -165.2924 calculate D2E/DX2 analytically ! ! D62 D(18,8,9,19) -42.6109 calculate D2E/DX2 analytically ! ! D63 D(18,8,9,30) 72.8334 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,11) -44.1716 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,20) 76.9526 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,29) -166.4408 calculate D2E/DX2 analytically ! ! D67 D(19,9,10,11) -166.9891 calculate D2E/DX2 analytically ! ! D68 D(19,9,10,20) -45.8649 calculate D2E/DX2 analytically ! ! D69 D(19,9,10,29) 70.7417 calculate D2E/DX2 analytically ! ! D70 D(30,9,10,11) 77.0017 calculate D2E/DX2 analytically ! ! D71 D(30,9,10,20) -161.8741 calculate D2E/DX2 analytically ! ! D72 D(30,9,10,29) -45.2675 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,12) 59.6303 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,21) -178.2342 calculate D2E/DX2 analytically ! ! D75 D(9,10,11,28) -61.5136 calculate D2E/DX2 analytically ! ! D76 D(20,10,11,12) -61.459 calculate D2E/DX2 analytically ! ! D77 D(20,10,11,21) 60.6765 calculate D2E/DX2 analytically ! ! D78 D(20,10,11,28) 177.3972 calculate D2E/DX2 analytically ! ! D79 D(29,10,11,12) -178.2071 calculate D2E/DX2 analytically ! ! D80 D(29,10,11,21) -56.0716 calculate D2E/DX2 analytically ! ! D81 D(29,10,11,28) 60.6491 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,7) -44.7403 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,22) -167.5274 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,27) 76.318 calculate D2E/DX2 analytically ! ! D85 D(21,11,12,7) -167.0468 calculate D2E/DX2 analytically ! ! D86 D(21,11,12,22) 70.166 calculate D2E/DX2 analytically ! ! D87 D(21,11,12,27) -45.9885 calculate D2E/DX2 analytically ! ! D88 D(28,11,12,7) 76.4287 calculate D2E/DX2 analytically ! ! D89 D(28,11,12,22) -46.3585 calculate D2E/DX2 analytically ! ! D90 D(28,11,12,27) -162.513 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 0.742322 0.015590 0.085747 2 6 0 1.427653 0.872034 0.856124 3 6 0 2.925514 0.933922 0.890681 4 6 0 3.575759 0.212080 -0.300207 5 6 0 2.896943 -1.140367 -0.553448 6 6 0 1.402836 -0.955770 -0.857082 7 6 0 -0.742321 -0.015590 0.085746 8 6 0 -1.427653 -0.872034 0.856124 9 6 0 -2.925514 -0.933923 0.890680 10 6 0 -3.575759 -0.212079 -0.300207 11 6 0 -2.896942 1.140367 -0.553447 12 6 0 -1.402836 0.955769 -0.857083 13 1 0 0.920992 1.567081 1.523137 14 1 0 3.276615 0.481726 1.842481 15 1 0 3.496276 0.843885 -1.205666 16 1 0 3.390615 -1.666285 -1.390459 17 1 0 0.886535 -1.935688 -0.814833 18 1 0 -0.920993 -1.567080 1.523137 19 1 0 -3.259584 -1.990204 0.914766 20 1 0 -3.496278 -0.843883 -1.205667 21 1 0 -3.390615 1.666287 -1.390458 22 1 0 -0.886534 1.935687 -0.814836 23 1 0 3.259584 1.990203 0.914768 24 1 0 4.655511 0.070034 -0.114722 25 1 0 3.017500 -1.789176 0.335652 26 1 0 1.268274 -0.586719 -1.895027 27 1 0 -1.268275 0.586716 -1.895028 28 1 0 -3.017498 1.789176 0.335653 29 1 0 -4.655511 -0.070032 -0.114721 30 1 0 -3.276615 -0.481727 1.842481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340394 0.000000 3 C 2.501516 1.499537 0.000000 4 C 2.866345 2.527251 1.536909 0.000000 5 C 2.527291 2.862772 2.527647 1.534286 0.000000 6 C 1.506236 2.505306 2.990679 2.528947 1.535782 7 C 1.484970 2.467822 3.873307 4.341268 3.862375 8 C 2.467822 3.345825 4.713039 5.248479 4.556427 9 C 3.873307 4.713039 6.141935 6.708061 6.002427 10 C 4.341269 5.248479 6.708061 7.164085 6.543831 11 C 3.862374 4.556426 6.002426 6.543830 6.226625 12 C 2.524790 3.309646 4.667951 5.064542 4.793129 13 H 2.122531 1.088440 2.195221 3.494051 3.942951 14 H 3.118660 2.131643 1.110710 2.180208 2.918186 15 H 3.152473 2.920782 2.174522 1.106956 2.172980 16 H 3.467182 3.917068 3.490129 2.179721 1.104939 17 H 2.153910 3.311829 3.911634 3.479895 2.177751 18 H 2.708792 3.451133 4.631482 5.168246 4.367027 19 H 4.552552 5.492362 6.841530 7.283414 6.385977 20 H 4.513554 5.607178 6.985318 7.207539 6.433239 21 H 4.688832 5.375283 6.755252 7.199564 6.936230 22 H 2.674134 3.046132 4.294651 4.811207 4.883147 23 H 3.304994 2.147024 1.108112 2.176661 3.476727 24 H 3.918699 3.464796 2.179456 1.104738 2.179475 25 H 2.914802 3.143333 2.780609 2.172785 1.107243 26 H 2.136087 3.118043 3.580358 2.916508 2.181496 27 H 2.879610 3.862418 5.046641 5.113557 4.704434 28 H 4.164649 4.568523 6.029834 6.809007 6.659830 29 H 5.402232 6.231766 7.713021 8.238191 7.640528 30 H 4.414215 4.993567 6.432448 7.213010 6.654856 6 7 8 9 10 6 C 0.000000 7 C 2.524790 0.000000 8 C 3.309646 1.340394 0.000000 9 C 4.667951 2.501516 1.499537 0.000000 10 C 5.064543 2.866345 2.527252 1.536909 0.000000 11 C 4.793129 2.527291 2.862771 2.527647 1.534286 12 C 3.394964 1.506236 2.505306 2.990679 2.528947 13 H 3.501770 2.708792 3.451134 4.631483 5.168246 14 H 3.586793 4.414214 4.993566 6.432448 7.213009 15 H 2.782581 4.513552 5.607177 6.985317 7.207537 16 H 2.177289 4.688832 5.375284 6.755253 7.199565 17 H 1.108419 2.674134 3.046133 4.294651 4.811210 18 H 3.382208 2.122531 1.088440 2.195221 3.494052 19 H 5.093885 3.304994 2.147025 1.108112 2.176661 20 H 4.912774 3.152474 2.920784 2.174522 1.106956 21 H 5.489704 3.467182 3.917068 3.490129 2.179721 22 H 3.688295 2.153910 3.311829 3.911634 3.479896 23 H 3.907138 4.552552 5.492361 6.841530 7.283414 24 H 3.490453 5.402232 6.231767 7.713021 8.238191 25 H 2.173550 4.164651 4.568526 6.029837 6.809010 26 H 1.109791 2.879609 3.862416 5.046640 5.113557 27 H 3.254448 2.136087 3.118043 3.580357 2.916507 28 H 5.338230 2.914801 3.143332 2.780609 2.172785 29 H 6.167593 3.918699 3.464796 2.179456 1.104738 30 H 5.423064 3.118661 2.131643 1.110710 2.180208 11 12 13 14 15 11 C 0.000000 12 C 1.535782 0.000000 13 H 4.367026 3.382208 0.000000 14 H 6.654855 5.423064 2.613223 0.000000 15 H 6.433236 4.912771 3.821186 3.077436 0.000000 16 H 6.936229 5.489703 5.004272 3.883150 2.519180 17 H 4.883149 3.688296 4.211494 4.314822 3.832692 18 H 3.942950 3.501770 3.635365 4.681826 5.724630 19 H 3.476727 3.907137 5.522826 7.049325 7.626922 20 H 2.172980 2.782581 5.724630 7.544568 7.193356 21 H 1.104939 2.177289 5.204693 7.503801 6.938282 22 H 2.177751 1.108419 2.978109 5.148508 4.533630 23 H 6.385976 5.093886 2.453193 1.771002 2.422046 24 H 7.640527 6.167592 4.344003 2.429298 1.769981 25 H 6.659832 5.338231 4.131577 2.737639 3.088349 26 H 4.704433 3.254447 4.055034 4.375383 2.736026 27 H 2.181496 1.109791 4.175866 5.885237 4.821027 28 H 1.107242 2.173550 4.119605 6.602712 6.760065 29 H 2.179475 3.490453 6.038220 8.188632 8.275085 30 H 2.918187 3.586794 4.681827 6.623674 7.544568 16 17 18 19 20 16 H 0.000000 17 H 2.583475 0.000000 18 H 5.204695 2.978109 0.000000 19 H 7.045860 4.492749 2.453194 0.000000 20 H 6.938285 4.533634 3.821188 2.422046 0.000000 21 H 7.555867 5.621351 5.004272 4.324483 2.519180 22 H 5.621348 4.258089 4.211494 4.902602 3.832691 23 H 4.324483 4.902602 5.522826 7.638272 7.626923 24 H 2.498454 4.326460 6.038222 8.243370 8.275087 25 H 1.770248 2.426127 4.119609 6.306947 6.760070 26 H 2.434006 1.769820 4.175865 5.510554 4.821027 27 H 5.199602 3.488918 4.055034 4.301252 2.736025 28 H 7.482218 5.517219 4.131575 3.831147 3.088349 29 H 8.301547 5.889406 4.344003 2.587569 1.769981 30 H 7.503802 5.148509 2.613222 1.771001 3.077436 21 22 23 24 25 21 H 0.000000 22 H 2.583474 0.000000 23 H 7.045859 4.492749 0.000000 24 H 8.301546 5.889404 2.587569 0.000000 25 H 7.482220 5.517219 3.831147 2.518448 0.000000 26 H 5.199603 3.488917 4.301255 3.882549 3.079225 27 H 2.434007 1.769820 5.510557 6.207068 5.384112 28 H 1.770248 2.426128 6.306944 7.876125 7.016110 29 H 2.498454 4.326460 8.243370 9.312075 7.876128 30 H 3.883150 4.314824 7.049326 8.188633 6.602715 26 27 28 29 30 26 H 0.000000 27 H 2.794822 0.000000 28 H 5.384111 3.079225 0.000000 29 H 6.207067 3.882548 2.518448 0.000000 30 H 5.885236 4.375383 2.737640 2.429297 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 0.742315 0.015915 0.087386 2 6 0 1.427270 0.872660 0.857764 3 6 0 2.925104 0.935205 0.892321 4 6 0 3.575665 0.213648 -0.298567 5 6 0 2.897443 -1.139096 -0.551808 6 6 0 1.403255 -0.955155 -0.855443 7 6 0 -0.742315 -0.015916 0.087386 8 6 0 -1.427271 -0.872660 0.857763 9 6 0 -2.925104 -0.935205 0.892320 10 6 0 -3.575666 -0.213647 -0.298567 11 6 0 -2.897442 1.139097 -0.551807 12 6 0 -1.403255 0.955154 -0.855444 13 1 0 0.920305 1.567485 1.524777 14 1 0 3.276403 0.483162 1.844121 15 1 0 3.495905 0.845418 -1.204026 16 1 0 3.391346 -1.664799 -1.388819 17 1 0 0.887384 -1.935299 -0.813193 18 1 0 -0.920306 -1.567484 1.524777 19 1 0 -3.258711 -1.991633 0.916406 20 1 0 -3.495907 -0.845416 -1.204027 21 1 0 -3.391345 1.664801 -1.388818 22 1 0 -0.887382 1.935298 -0.813196 23 1 0 3.258711 1.991632 0.916408 24 1 0 4.655480 0.072075 -0.113082 25 1 0 3.018284 -1.787853 0.337292 26 1 0 1.268531 -0.586162 -1.893388 27 1 0 -1.268532 0.586160 -1.893388 28 1 0 -3.018282 1.787853 0.337293 29 1 0 -4.655480 -0.072073 -0.113081 30 1 0 -3.276404 -0.483164 1.844121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2831903 0.4699852 0.4548666 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.402771249098 0.030075416152 0.165136465478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.697150352057 1.649087696679 1.620938329647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 5.527645168512 1.767281156571 1.686241869589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 6.757028076240 0.403736019010 -0.564210683758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.475373941772 -2.152580313448 -1.042765854113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.651768102826 -1.804981135592 -1.616552204310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.402771198846 -0.030076641242 0.165135852866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -2.697150728328 -1.649087995938 1.620937980882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 33 - 36 -5.527645891086 -1.767281782549 1.686240390183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 37 - 40 -6.757029000121 -0.403733733369 -0.564210390167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 41 - 44 -5.475372398166 2.152581630442 -1.042764960813 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 45 - 48 -2.651767536632 1.804979369863 -1.616553973696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 49 - 49 1.739124868986 2.962116606655 2.881410442233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 50 - 50 6.191504525906 0.913044158783 3.484883213912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 51 - 51 6.606303527973 1.597608542454 -2.275280092796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 52 - 52 6.408714603159 -3.146013521832 -2.624488439188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.676912094343 -3.657185851366 -1.536712835655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -1.739125523162 -2.962115464610 2.881411628865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -6.158072137857 -3.763640230144 1.731755670685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -6.606307712214 -1.597605336875 -2.275280643044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.408713212849 3.146017015989 -2.624486172072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.676909642699 3.657183115493 -1.536717111366 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 59 - 59 6.158071336071 3.763639525261 1.731759745226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 60 - 60 8.797581594448 0.136202344148 -0.213694145638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H25 Shell 25 S 6 bf 61 - 61 5.703730803783 -3.378552572926 0.637389061407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H26 Shell 26 S 6 bf 62 - 62 2.397176086947 -1.107686534747 -3.577983962022 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 63 - 63 -2.397178045995 1.107682458777 -3.577985140038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H28 Shell 28 S 6 bf 64 - 64 -5.703726069278 3.378552819556 0.637391060029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -8.797582076071 -0.136197868318 -0.213691967044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -6.191505845443 -0.913047325785 3.484882755782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 402.6976986042 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene SM PM6 Opt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = -0.153935978022E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 0.9996 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.63D-01 Max=2.16D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.07D-02 Max=1.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=5.17D-03 Max=7.00D-02 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=8.81D-04 Max=7.70D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.34D-04 Max=7.97D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=1.50D-05 Max=9.45D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=2.24D-06 Max=1.35D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 29 RMS=2.54D-07 Max=1.55D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=3.28D-08 Max=1.85D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.33D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 89.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08344 -1.06746 -0.98417 -0.94957 -0.94635 Alpha occ. eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77774 -0.73869 Alpha occ. eigenvalues -- -0.65045 -0.63387 -0.61573 -0.56689 -0.55319 Alpha occ. eigenvalues -- -0.53364 -0.53214 -0.52590 -0.50857 -0.50431 Alpha occ. eigenvalues -- -0.48459 -0.47895 -0.47206 -0.47023 -0.46702 Alpha occ. eigenvalues -- -0.42425 -0.41875 -0.41591 -0.41089 -0.41069 Alpha occ. eigenvalues -- -0.38915 -0.34128 -0.33356 Alpha virt. eigenvalues -- 0.05303 0.05757 0.13970 0.15400 0.15413 Alpha virt. eigenvalues -- 0.15665 0.16687 0.17089 0.17161 0.17715 Alpha virt. eigenvalues -- 0.17715 0.18582 0.19951 0.20986 0.20998 Alpha virt. eigenvalues -- 0.21386 0.21502 0.22254 0.22373 0.22460 Alpha virt. eigenvalues -- 0.22493 0.22674 0.23199 0.23810 0.23833 Alpha virt. eigenvalues -- 0.24031 0.24038 0.24222 0.24293 0.24445 Alpha virt. eigenvalues -- 0.24450 0.24860 0.24912 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08344 -1.06746 -0.98417 -0.94957 -0.94635 1 1 C 1S 0.34062 0.16779 0.36828 -0.01672 0.07016 2 1PX 0.00515 0.12741 -0.11840 -0.01290 0.00044 3 1PY 0.00417 0.00254 0.00576 -0.14569 0.10038 4 1PZ 0.00022 0.00099 0.00620 -0.09029 0.13237 5 2 C 1S 0.25376 0.21826 0.10813 -0.27237 0.29401 6 1PX -0.00410 0.06134 -0.16126 -0.05261 0.04034 7 1PY -0.06505 -0.04522 -0.06307 -0.03089 0.00870 8 1PZ -0.06136 -0.04272 -0.05287 -0.01370 0.02014 9 3 C 1S 0.20973 0.26881 -0.22817 -0.29458 0.28226 10 1PX -0.03413 -0.02375 -0.06665 0.04967 -0.06016 11 1PY -0.03852 -0.04494 0.02514 -0.02669 0.02707 12 1PZ -0.04288 -0.05200 0.04207 -0.01732 0.02511 13 4 C 1S 0.22077 0.29038 -0.30959 -0.02849 -0.00577 14 1PX -0.05711 -0.06266 0.00704 -0.00167 0.00004 15 1PY -0.02031 -0.02302 0.00601 -0.10481 0.10632 16 1PZ 0.02023 0.02782 -0.02929 -0.07992 0.08120 17 5 C 1S 0.23357 0.28191 -0.17776 0.26042 -0.27673 18 1PX -0.03885 -0.02491 -0.07495 -0.06422 0.05061 19 1PY 0.05321 0.06532 -0.05343 -0.03376 0.02651 20 1PZ 0.01110 0.01440 -0.01631 -0.03899 0.04114 21 6 C 1S 0.26849 0.22952 0.11917 0.29708 -0.27360 22 1PX 0.01088 0.06345 -0.12110 0.04290 -0.05952 23 1PY 0.04710 0.03021 0.04414 -0.04457 0.03863 24 1PZ 0.05139 0.03818 0.03642 -0.00977 0.03018 25 7 C 1S 0.34062 -0.16779 0.36828 0.01672 0.07016 26 1PX -0.00515 0.12741 0.11840 -0.01290 -0.00044 27 1PY -0.00417 0.00254 -0.00576 -0.14569 -0.10038 28 1PZ 0.00022 -0.00099 0.00620 0.09029 0.13237 29 8 C 1S 0.25376 -0.21826 0.10813 0.27237 0.29401 30 1PX 0.00410 0.06134 0.16126 -0.05261 -0.04034 31 1PY 0.06505 -0.04522 0.06307 -0.03089 -0.00870 32 1PZ -0.06136 0.04272 -0.05287 0.01370 0.02014 33 9 C 1S 0.20973 -0.26881 -0.22817 0.29458 0.28226 34 1PX 0.03413 -0.02375 0.06665 0.04967 0.06016 35 1PY 0.03852 -0.04494 -0.02514 -0.02669 -0.02707 36 1PZ -0.04288 0.05200 0.04207 0.01732 0.02511 37 10 C 1S 0.22077 -0.29038 -0.30959 0.02849 -0.00577 38 1PX 0.05711 -0.06266 -0.00704 -0.00167 -0.00004 39 1PY 0.02031 -0.02302 -0.00601 -0.10481 -0.10632 40 1PZ 0.02023 -0.02781 -0.02929 0.07992 0.08120 41 11 C 1S 0.23357 -0.28191 -0.17776 -0.26041 -0.27674 42 1PX 0.03885 -0.02491 0.07495 -0.06422 -0.05061 43 1PY -0.05321 0.06532 0.05343 -0.03376 -0.02651 44 1PZ 0.01110 -0.01440 -0.01631 0.03899 0.04114 45 12 C 1S 0.26849 -0.22952 0.11917 -0.29708 -0.27360 46 1PX -0.01088 0.06345 0.12110 0.04290 0.05952 47 1PY -0.04710 0.03021 -0.04414 -0.04457 -0.03863 48 1PZ 0.05139 -0.03818 0.03642 0.00977 0.03018 49 13 H 1S 0.08604 0.06196 0.05208 -0.12798 0.13494 50 14 H 1S 0.08217 0.10702 -0.10042 -0.12600 0.12213 51 15 H 1S 0.09202 0.11948 -0.12599 -0.00923 -0.00654 52 16 H 1S 0.08486 0.10516 -0.07884 0.12758 -0.13722 53 17 H 1S 0.10519 0.07710 0.06563 0.14588 -0.12370 54 18 H 1S 0.08604 -0.06196 0.05208 0.12798 0.13494 55 19 H 1S 0.07483 -0.09902 -0.10048 0.13927 0.13243 56 20 H 1S 0.09202 -0.11948 -0.12599 0.00923 -0.00654 57 21 H 1S 0.08486 -0.10516 -0.07884 -0.12758 -0.13722 58 22 H 1S 0.10519 -0.07710 0.06563 -0.14588 -0.12370 59 23 H 1S 0.07483 0.09902 -0.10048 -0.13927 0.13243 60 24 H 1S 0.07933 0.10905 -0.14118 -0.01394 -0.00247 61 25 H 1S 0.09668 0.11643 -0.07561 0.10689 -0.11144 62 26 H 1S 0.10962 0.08815 0.05194 0.12625 -0.12938 63 27 H 1S 0.10962 -0.08815 0.05194 -0.12625 -0.12939 64 28 H 1S 0.09668 -0.11643 -0.07561 -0.10689 -0.11144 65 29 H 1S 0.07933 -0.10905 -0.14118 0.01394 -0.00247 66 30 H 1S 0.08217 -0.10702 -0.10042 0.12600 0.12213 6 7 8 9 10 O O O O O Eigenvalues -- -0.90064 -0.79620 -0.78863 -0.77774 -0.73869 1 1 C 1S -0.26834 -0.16696 -0.07631 -0.11705 0.19144 2 1PX -0.16143 0.11191 -0.03937 0.12063 0.09979 3 1PY -0.03524 -0.07981 -0.20748 0.08877 -0.01852 4 1PZ -0.02169 -0.12886 -0.11894 0.16784 -0.03660 5 2 C 1S -0.28014 -0.01768 -0.18888 0.24605 -0.04935 6 1PX 0.07010 0.18913 0.17228 -0.00717 -0.09794 7 1PY 0.06384 0.07577 0.02868 0.02679 -0.11416 8 1PZ 0.05323 0.05387 0.04905 0.07147 -0.13204 9 3 C 1S 0.08322 0.24089 0.25951 -0.05586 -0.14651 10 1PX 0.14845 -0.03843 0.08550 -0.17114 0.06980 11 1PY -0.02329 0.07150 0.05215 0.00499 -0.06083 12 1PZ -0.05256 0.09746 0.05146 0.08353 -0.15933 13 4 C 1S 0.32058 -0.23551 -0.06427 -0.21480 0.24963 14 1PX 0.05177 -0.07255 -0.01187 -0.07338 0.06692 15 1PY -0.00671 0.07703 0.13662 -0.14255 0.10154 16 1PZ 0.00363 0.08911 0.10246 -0.02014 -0.06446 17 5 C 1S 0.10271 -0.08032 -0.19863 0.27349 -0.24914 18 1PX 0.13715 -0.17096 -0.12736 0.00215 -0.00145 19 1PY 0.05099 -0.06299 -0.00165 -0.12067 0.17863 20 1PZ 0.01632 -0.02946 -0.00741 -0.00142 0.00234 21 6 C 1S -0.21925 0.27009 0.23796 -0.09112 0.06162 22 1PX 0.05102 -0.01740 -0.11660 0.17872 -0.12666 23 1PY -0.04234 -0.05492 -0.04197 -0.08131 0.12933 24 1PZ -0.03733 -0.07172 -0.03649 0.02285 0.02890 25 7 C 1S 0.26834 -0.16696 0.07631 -0.11705 -0.19144 26 1PX -0.16143 -0.11191 -0.03937 -0.12063 0.09979 27 1PY -0.03524 0.07981 -0.20748 -0.08877 -0.01852 28 1PZ 0.02169 -0.12886 0.11894 0.16784 0.03660 29 8 C 1S 0.28014 -0.01768 0.18888 0.24605 0.04935 30 1PX 0.07010 -0.18913 0.17228 0.00717 -0.09794 31 1PY 0.06384 -0.07577 0.02868 -0.02679 -0.11416 32 1PZ -0.05323 0.05387 -0.04905 0.07147 0.13204 33 9 C 1S -0.08322 0.24089 -0.25951 -0.05586 0.14651 34 1PX 0.14845 0.03843 0.08550 0.17114 0.06980 35 1PY -0.02329 -0.07150 0.05215 -0.00499 -0.06083 36 1PZ 0.05256 0.09746 -0.05146 0.08353 0.15933 37 10 C 1S -0.32058 -0.23551 0.06427 -0.21480 -0.24963 38 1PX 0.05177 0.07255 -0.01187 0.07338 0.06692 39 1PY -0.00671 -0.07704 0.13662 0.14255 0.10154 40 1PZ -0.00363 0.08911 -0.10246 -0.02014 0.06446 41 11 C 1S -0.10271 -0.08032 0.19863 0.27349 0.24914 42 1PX 0.13715 0.17096 -0.12736 -0.00215 -0.00145 43 1PY 0.05099 0.06299 -0.00165 0.12067 0.17863 44 1PZ -0.01632 -0.02946 0.00741 -0.00142 -0.00234 45 12 C 1S 0.21925 0.27009 -0.23796 -0.09112 -0.06162 46 1PX 0.05102 0.01740 -0.11660 -0.17872 -0.12666 47 1PY -0.04234 0.05491 -0.04197 0.08131 0.12933 48 1PZ 0.03733 -0.07172 0.03649 0.02285 -0.02890 49 13 H 1S -0.10601 -0.00904 -0.10403 0.15046 -0.08644 50 14 H 1S 0.04476 0.13050 0.14392 -0.01577 -0.12081 51 15 H 1S 0.13778 -0.11773 -0.03070 -0.13237 0.17591 52 16 H 1S 0.06023 -0.05045 -0.11925 0.15860 -0.16654 53 17 H 1S -0.08833 0.14987 0.16086 -0.04442 -0.00538 54 18 H 1S 0.10601 -0.00904 0.10403 0.15046 0.08644 55 19 H 1S -0.04959 0.14104 -0.16055 -0.05126 0.09119 56 20 H 1S -0.13778 -0.11773 0.03070 -0.13237 -0.17591 57 21 H 1S -0.06023 -0.05045 0.11925 0.15860 0.16654 58 22 H 1S 0.08833 0.14987 -0.16086 -0.04442 0.00538 59 23 H 1S 0.04959 0.14104 0.16055 -0.05126 -0.09119 60 24 H 1S 0.17370 -0.14473 -0.03603 -0.13071 0.13873 61 25 H 1S 0.04580 -0.03813 -0.09823 0.16335 -0.17542 62 26 H 1S -0.08767 0.15163 0.12269 -0.08334 0.04515 63 27 H 1S 0.08767 0.15163 -0.12269 -0.08334 -0.04515 64 28 H 1S -0.04580 -0.03813 0.09823 0.16335 0.17542 65 29 H 1S -0.17370 -0.14473 0.03603 -0.13071 -0.13873 66 30 H 1S -0.04476 0.13050 -0.14392 -0.01577 0.12082 11 12 13 14 15 O O O O O Eigenvalues -- -0.65045 -0.63387 -0.61573 -0.56689 -0.55319 1 1 C 1S -0.16305 0.15595 0.03700 0.04455 0.10541 2 1PX 0.22182 0.10254 0.26865 -0.01151 -0.11355 3 1PY 0.07596 -0.09814 -0.01637 -0.05483 0.03675 4 1PZ 0.02221 0.00277 -0.02856 0.05984 -0.12944 5 2 C 1S 0.20185 -0.13409 -0.03684 0.07267 -0.07019 6 1PX 0.00936 0.06002 0.14158 -0.15938 0.07501 7 1PY 0.07702 -0.22478 -0.20571 0.01509 0.04415 8 1PZ 0.01395 -0.12904 -0.18544 0.13382 -0.10877 9 3 C 1S -0.14477 0.06408 0.00959 -0.06488 0.07310 10 1PX -0.17493 0.06720 -0.08212 0.10356 -0.03418 11 1PY 0.02304 -0.14956 -0.16556 -0.06896 0.22537 12 1PZ -0.13744 0.02241 -0.10832 0.14293 -0.02821 13 4 C 1S 0.11128 -0.06323 -0.02029 0.04864 -0.08609 14 1PX -0.02162 -0.07356 -0.20204 0.31491 -0.16103 15 1PY 0.07976 -0.08468 -0.02705 -0.06862 0.03674 16 1PZ -0.18902 0.18507 0.07899 0.11568 -0.16994 17 5 C 1S -0.11533 0.05146 -0.00082 -0.06583 0.09510 18 1PX -0.07715 0.01215 -0.10686 0.09786 0.08609 19 1PY 0.15274 -0.01956 0.13252 -0.13881 0.01013 20 1PZ -0.13254 0.21120 0.13338 0.13235 -0.22358 21 6 C 1S 0.10849 -0.10529 -0.01440 0.04315 -0.09915 22 1PX 0.05193 -0.01516 0.09456 -0.20393 0.06793 23 1PY 0.02272 0.08600 0.15859 -0.16995 0.23218 24 1PZ -0.14125 0.25059 0.16112 0.05304 -0.07138 25 7 C 1S -0.16305 -0.15595 0.03700 -0.04455 0.10541 26 1PX -0.22182 0.10254 -0.26865 -0.01151 0.11355 27 1PY -0.07596 -0.09814 0.01637 -0.05483 -0.03675 28 1PZ 0.02221 -0.00277 -0.02856 -0.05984 -0.12944 29 8 C 1S 0.20185 0.13409 -0.03684 -0.07267 -0.07019 30 1PX -0.00936 0.06002 -0.14158 -0.15938 -0.07500 31 1PY -0.07702 -0.22478 0.20571 0.01509 -0.04415 32 1PZ 0.01395 0.12904 -0.18544 -0.13382 -0.10877 33 9 C 1S -0.14477 -0.06408 0.00959 0.06488 0.07310 34 1PX 0.17493 0.06720 0.08212 0.10356 0.03418 35 1PY -0.02304 -0.14956 0.16556 -0.06896 -0.22537 36 1PZ -0.13744 -0.02241 -0.10832 -0.14293 -0.02821 37 10 C 1S 0.11128 0.06323 -0.02029 -0.04864 -0.08609 38 1PX 0.02162 -0.07356 0.20204 0.31491 0.16103 39 1PY -0.07976 -0.08468 0.02705 -0.06862 -0.03674 40 1PZ -0.18902 -0.18507 0.07899 -0.11568 -0.16995 41 11 C 1S -0.11533 -0.05146 -0.00082 0.06583 0.09510 42 1PX 0.07715 0.01215 0.10686 0.09786 -0.08609 43 1PY -0.15274 -0.01956 -0.13252 -0.13881 -0.01013 44 1PZ -0.13254 -0.21120 0.13338 -0.13235 -0.22358 45 12 C 1S 0.10849 0.10529 -0.01440 -0.04315 -0.09915 46 1PX -0.05193 -0.01516 -0.09456 -0.20393 -0.06793 47 1PY -0.02272 0.08600 -0.15859 -0.16995 -0.23218 48 1PZ -0.14125 -0.25059 0.16112 -0.05304 -0.07138 49 13 H 1S 0.13239 -0.22600 -0.21873 0.14748 -0.09122 50 14 H 1S -0.18525 0.09492 -0.03175 0.09693 -0.05341 51 15 H 1S 0.18068 -0.15754 -0.05461 -0.08416 0.07905 52 16 H 1S -0.05897 -0.07082 -0.14150 -0.02542 0.19096 53 17 H 1S 0.02184 -0.08549 -0.12671 0.18988 -0.21483 54 18 H 1S 0.13239 0.22600 -0.21873 -0.14748 -0.09122 55 19 H 1S -0.08946 0.05026 -0.11960 0.05242 0.17905 56 20 H 1S 0.18068 0.15754 -0.05461 0.08416 0.07905 57 21 H 1S -0.05897 0.07082 -0.14150 0.02542 0.19096 58 22 H 1S 0.02184 0.08549 -0.12671 -0.18988 -0.21483 59 23 H 1S -0.08946 -0.05026 -0.11960 -0.05242 0.17905 60 24 H 1S 0.01171 -0.05011 -0.13026 0.25839 -0.17761 61 25 H 1S -0.18521 0.14173 0.00938 0.10614 -0.07792 62 26 H 1S 0.13821 -0.18109 -0.08232 -0.03445 0.04659 63 27 H 1S 0.13821 0.18109 -0.08232 0.03445 0.04659 64 28 H 1S -0.18521 -0.14173 0.00938 -0.10614 -0.07792 65 29 H 1S 0.01171 0.05011 -0.13026 -0.25839 -0.17761 66 30 H 1S -0.18525 -0.09492 -0.03175 -0.09693 -0.05341 16 17 18 19 20 O O O O O Eigenvalues -- -0.53364 -0.53214 -0.52590 -0.50857 -0.50431 1 1 C 1S 0.13959 0.00962 0.00723 0.00754 -0.11328 2 1PX 0.05321 0.01034 0.00554 0.07237 -0.06310 3 1PY 0.18313 0.01626 -0.05755 0.12933 0.24866 4 1PZ 0.01973 0.12685 0.03113 0.26373 0.10368 5 2 C 1S -0.08929 -0.03193 0.01847 -0.03263 0.00507 6 1PX -0.19724 -0.06848 0.01192 -0.15434 -0.14953 7 1PY -0.10156 -0.03397 0.04901 -0.25510 -0.00425 8 1PZ -0.20747 -0.08995 -0.03257 -0.08539 -0.06899 9 3 C 1S 0.04822 0.01104 -0.01519 0.03454 0.00879 10 1PX 0.26493 0.08549 -0.02981 0.19735 0.15137 11 1PY 0.19544 0.20280 0.22537 -0.12384 -0.18722 12 1PZ 0.03566 -0.22375 -0.23347 0.10583 -0.17216 13 4 C 1S -0.08598 -0.00468 0.00872 -0.02924 0.04251 14 1PX 0.13959 -0.04550 -0.01897 0.04366 -0.10795 15 1PY 0.11579 0.27870 0.22530 0.07872 0.09706 16 1PZ 0.03335 -0.03860 -0.06967 0.05306 0.24710 17 5 C 1S 0.02077 0.00934 0.01097 -0.02134 -0.01214 18 1PX 0.03179 -0.18643 -0.10032 -0.09801 -0.22023 19 1PY -0.20214 -0.16597 -0.17594 -0.02075 0.00781 20 1PZ -0.16755 0.03271 0.12116 -0.25489 0.12465 21 6 C 1S -0.02135 0.00216 -0.02219 0.01181 0.03984 22 1PX 0.03572 0.09453 -0.01428 0.18021 0.18246 23 1PY 0.05886 -0.23263 -0.20480 -0.05671 -0.17723 24 1PZ -0.09100 0.17595 0.24404 -0.17850 -0.16766 25 7 C 1S -0.13959 0.00962 -0.00723 0.00754 0.11328 26 1PX 0.05321 -0.01034 0.00554 -0.07237 -0.06310 27 1PY 0.18313 -0.01625 -0.05755 -0.12933 0.24866 28 1PZ -0.01973 0.12685 -0.03113 0.26373 -0.10368 29 8 C 1S 0.08929 -0.03193 -0.01847 -0.03263 -0.00507 30 1PX -0.19725 0.06847 0.01192 0.15434 -0.14953 31 1PY -0.10156 0.03397 0.04901 0.25510 -0.00425 32 1PZ 0.20747 -0.08995 0.03257 -0.08539 0.06899 33 9 C 1S -0.04822 0.01103 0.01519 0.03454 -0.00879 34 1PX 0.26493 -0.08548 -0.02981 -0.19735 0.15137 35 1PY 0.19544 -0.20279 0.22536 0.12384 -0.18722 36 1PZ -0.03565 -0.22375 0.23347 0.10583 0.17216 37 10 C 1S 0.08598 -0.00468 -0.00872 -0.02924 -0.04251 38 1PX 0.13959 0.04550 -0.01897 -0.04366 -0.10795 39 1PY 0.11579 -0.27869 0.22530 -0.07872 0.09706 40 1PZ -0.03335 -0.03860 0.06967 0.05306 -0.24710 41 11 C 1S -0.02077 0.00934 -0.01097 -0.02134 0.01214 42 1PX 0.03178 0.18643 -0.10032 0.09801 -0.22023 43 1PY -0.20214 0.16597 -0.17594 0.02075 0.00781 44 1PZ 0.16755 0.03271 -0.12116 -0.25489 -0.12465 45 12 C 1S 0.02135 0.00216 0.02219 0.01181 -0.03984 46 1PX 0.03572 -0.09453 -0.01428 -0.18021 0.18246 47 1PY 0.05885 0.23263 -0.20480 0.05671 -0.17723 48 1PZ 0.09099 0.17595 -0.24404 -0.17850 0.16766 49 13 H 1S -0.11821 -0.04746 0.01228 -0.12535 0.01920 50 14 H 1S 0.04916 -0.16916 -0.22119 0.16381 -0.01158 51 15 H 1S -0.01971 0.13191 0.13409 -0.01544 -0.07876 52 16 H 1S 0.18220 -0.01676 -0.03334 0.10773 -0.15346 53 17 H 1S -0.06446 0.12097 0.13080 -0.02526 0.06589 54 18 H 1S 0.11821 -0.04745 -0.01228 -0.12535 -0.01920 55 19 H 1S -0.21477 0.16008 -0.13850 -0.02473 0.09742 56 20 H 1S 0.01971 0.13191 -0.13409 -0.01544 0.07876 57 21 H 1S -0.18220 -0.01676 0.03334 0.10773 0.15346 58 22 H 1S 0.06446 0.12097 -0.13080 -0.02527 -0.06589 59 23 H 1S 0.21477 0.16009 0.13850 -0.02473 -0.09742 60 24 H 1S 0.04859 -0.06551 -0.03907 0.01589 -0.03532 61 25 H 1S 0.00059 0.07471 0.13674 -0.15538 0.04625 62 26 H 1S 0.06061 -0.18016 -0.21571 0.09763 0.07552 63 27 H 1S -0.06061 -0.18017 0.21571 0.09763 -0.07552 64 28 H 1S -0.00059 0.07471 -0.13674 -0.15538 -0.04625 65 29 H 1S -0.04859 -0.06551 0.03907 0.01589 0.03532 66 30 H 1S -0.04915 -0.16916 0.22119 0.16381 0.01158 21 22 23 24 25 O O O O O Eigenvalues -- -0.48459 -0.47895 -0.47206 -0.47023 -0.46702 1 1 C 1S -0.00845 0.02404 -0.04850 0.01381 0.00714 2 1PX -0.21960 -0.00332 -0.08828 0.01192 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57 58 59 60 V V V V V Eigenvalues -- 0.23199 0.23810 0.23833 0.24031 0.24038 1 1 C 1S -0.21116 -0.12659 -0.03807 -0.05884 -0.10606 2 1PX -0.18355 -0.10859 -0.05431 0.04094 -0.07800 3 1PY -0.12587 -0.04607 0.01166 -0.00835 -0.03589 4 1PZ -0.06707 -0.03818 0.00435 0.01917 -0.01337 5 2 C 1S 0.30147 0.02031 -0.15721 -0.00736 0.01620 6 1PX -0.04680 0.09093 0.09077 -0.09833 -0.02821 7 1PY -0.08283 -0.18339 -0.19518 -0.00285 -0.11663 8 1PZ -0.09053 -0.15258 -0.17131 -0.01812 -0.11177 9 3 C 1S -0.19693 -0.24156 0.06606 0.31638 0.17917 10 1PX 0.04557 -0.04457 0.00660 0.08320 0.08280 11 1PY -0.02854 0.05798 0.10769 0.03178 0.05569 12 1PZ -0.02458 -0.10566 0.01565 0.13877 0.06906 13 4 C 1S 0.02844 -0.05417 -0.14179 -0.09432 -0.23278 14 1PX -0.09439 -0.01241 -0.03257 -0.05077 -0.10909 15 1PY 0.04892 -0.05027 -0.06000 0.02285 -0.00462 16 1PZ -0.02301 0.17837 0.12886 -0.08733 0.04114 17 5 C 1S -0.06522 0.00538 0.09808 0.15103 0.23962 18 1PX 0.06291 0.01189 0.02417 0.06257 0.10636 19 1PY -0.01846 0.00428 -0.02605 -0.08227 -0.10403 20 1PZ 0.07561 -0.14676 -0.10787 0.10494 0.03127 21 6 C 1S 0.25453 -0.13859 -0.14674 0.15185 0.05931 22 1PX -0.00668 0.03923 0.00727 -0.06777 -0.05015 23 1PY 0.02715 0.08536 0.06492 -0.00219 0.04555 24 1PZ -0.09334 0.15223 0.13394 -0.11249 -0.01490 25 7 C 1S -0.21116 -0.12659 0.03807 0.05884 -0.10606 26 1PX 0.18355 0.10859 -0.05431 0.04094 0.07800 27 1PY 0.12587 0.04607 0.01166 -0.00835 0.03589 28 1PZ -0.06707 -0.03818 -0.00435 -0.01917 -0.01337 29 8 C 1S 0.30147 0.02031 0.15721 0.00736 0.01620 30 1PX 0.04680 -0.09093 0.09077 -0.09833 0.02821 31 1PY 0.08283 0.18340 -0.19518 -0.00285 0.11663 32 1PZ -0.09053 -0.15258 0.17131 0.01812 -0.11176 33 9 C 1S -0.19693 -0.24156 -0.06606 -0.31638 0.17917 34 1PX -0.04557 0.04457 0.00660 0.08320 -0.08280 35 1PY 0.02854 -0.05798 0.10769 0.03178 -0.05569 36 1PZ -0.02458 -0.10566 -0.01565 -0.13877 0.06906 37 10 C 1S 0.02844 -0.05417 0.14179 0.09432 -0.23278 38 1PX 0.09439 0.01241 -0.03257 -0.05077 0.10909 39 1PY -0.04892 0.05027 -0.06000 0.02285 0.00462 40 1PZ -0.02301 0.17837 -0.12886 0.08733 0.04113 41 11 C 1S -0.06522 0.00538 -0.09808 -0.15103 0.23961 42 1PX -0.06291 -0.01189 0.02417 0.06257 -0.10636 43 1PY 0.01846 -0.00428 -0.02605 -0.08227 0.10403 44 1PZ 0.07561 -0.14676 0.10787 -0.10494 0.03127 45 12 C 1S 0.25453 -0.13859 0.14674 -0.15185 0.05931 46 1PX 0.00668 -0.03923 0.00727 -0.06777 0.05015 47 1PY -0.02715 -0.08536 0.06492 -0.00219 -0.04555 48 1PZ -0.09334 0.15223 -0.13394 0.11249 -0.01490 49 13 H 1S -0.14730 0.19887 0.35553 -0.01870 0.10560 50 14 H 1S 0.12349 0.25387 -0.01775 -0.29685 -0.15833 51 15 H 1S -0.06895 0.17399 0.20684 -0.00202 0.17876 52 16 H 1S 0.07097 -0.10448 -0.15509 -0.07524 -0.20366 53 17 H 1S -0.13924 0.15184 0.14049 -0.10952 -0.01642 54 18 H 1S -0.14730 0.19887 -0.35553 0.01870 0.10559 55 19 H 1S 0.14263 0.10746 0.13503 0.23508 -0.17595 56 20 H 1S -0.06895 0.17399 -0.20684 0.00201 0.17876 57 21 H 1S 0.07097 -0.10448 0.15509 0.07524 -0.20366 58 22 H 1S -0.13924 0.15184 -0.14048 0.10952 -0.01642 59 23 H 1S 0.14263 0.10746 -0.13503 -0.23508 -0.17595 60 24 H 1S 0.06377 0.00062 0.08727 0.12473 0.22848 61 25 H 1S -0.02428 0.08955 -0.00715 -0.20366 -0.23129 62 26 H 1S -0.24218 0.17314 0.17884 -0.18498 -0.06312 63 27 H 1S -0.24218 0.17314 -0.17884 0.18498 -0.06312 64 28 H 1S -0.02428 0.08955 0.00716 0.20366 -0.23129 65 29 H 1S 0.06377 0.00062 -0.08728 -0.12473 0.22848 66 30 H 1S 0.12349 0.25387 0.01775 0.29685 -0.15833 61 62 63 64 65 V V V V V Eigenvalues -- 0.24222 0.24293 0.24445 0.24450 0.24860 1 1 C 1S 0.02250 -0.10716 -0.02071 0.06240 0.09120 2 1PX 0.05229 -0.09183 0.00676 0.04625 -0.02472 3 1PY -0.02090 0.03616 -0.00505 0.00893 0.13666 4 1PZ -0.03440 0.01248 0.01027 -0.01189 0.18568 5 2 C 1S 0.11679 -0.10754 -0.05338 0.05237 -0.19863 6 1PX -0.04407 0.04707 0.01937 -0.03905 0.20515 7 1PY 0.11895 -0.19684 -0.04901 0.10638 -0.00265 8 1PZ 0.12141 -0.18017 -0.06597 0.11922 -0.02304 9 3 C 1S -0.12564 0.14471 -0.04239 0.03861 -0.17795 10 1PX -0.01062 0.03136 -0.06075 0.04752 -0.05246 11 1PY -0.08720 0.11691 -0.01899 -0.00167 -0.04543 12 1PZ -0.10564 0.10014 0.07173 -0.08806 -0.06219 13 4 C 1S -0.20084 0.08177 0.29219 -0.29741 -0.03052 14 1PX -0.06268 0.01237 0.10535 -0.09354 -0.02965 15 1PY 0.02945 -0.05357 0.13536 -0.13456 0.04380 16 1PZ 0.07025 -0.01165 -0.11604 0.11363 0.04879 17 5 C 1S 0.28240 -0.23903 0.20242 -0.18043 0.06954 18 1PX 0.07384 -0.03098 -0.00393 -0.01013 0.08508 19 1PY -0.09122 0.08855 -0.17611 0.17547 -0.03252 20 1PZ 0.01321 -0.03878 0.04999 -0.05349 0.01835 21 6 C 1S -0.11256 0.16259 -0.10088 0.02779 0.27336 22 1PX -0.02081 -0.00968 -0.01416 0.02496 -0.10025 23 1PY 0.01059 -0.01775 0.09467 -0.09711 -0.03219 24 1PZ 0.00612 0.02660 0.01736 -0.00428 -0.10343 25 7 C 1S -0.02250 -0.10716 0.02071 0.06240 -0.09120 26 1PX 0.05229 0.09183 0.00676 -0.04625 -0.02472 27 1PY -0.02090 -0.03616 -0.00505 -0.00893 0.13666 28 1PZ 0.03440 0.01248 -0.01027 -0.01188 -0.18568 29 8 C 1S -0.11679 -0.10754 0.05338 0.05237 0.19862 30 1PX -0.04407 -0.04707 0.01937 0.03905 0.20515 31 1PY 0.11896 0.19684 -0.04901 -0.10638 -0.00265 32 1PZ -0.12141 -0.18017 0.06597 0.11922 0.02304 33 9 C 1S 0.12564 0.14471 0.04239 0.03861 0.17794 34 1PX -0.01062 -0.03136 -0.06076 -0.04752 -0.05246 35 1PY -0.08720 -0.11691 -0.01899 0.00167 -0.04542 36 1PZ 0.10564 0.10014 -0.07173 -0.08806 0.06219 37 10 C 1S 0.20084 0.08177 -0.29219 -0.29740 0.03052 38 1PX -0.06268 -0.01237 0.10535 0.09354 -0.02965 39 1PY 0.02945 0.05357 0.13537 0.13456 0.04380 40 1PZ -0.07025 -0.01165 0.11604 0.11363 -0.04879 41 11 C 1S -0.28240 -0.23903 -0.20243 -0.18043 -0.06954 42 1PX 0.07384 0.03098 -0.00393 0.01013 0.08508 43 1PY -0.09122 -0.08855 -0.17611 -0.17547 -0.03252 44 1PZ -0.01321 -0.03878 -0.04999 -0.05349 -0.01835 45 12 C 1S 0.11256 0.16259 0.10088 0.02779 -0.27336 46 1PX -0.02081 0.00968 -0.01416 -0.02496 -0.10025 47 1PY 0.01059 0.01775 0.09467 0.09711 -0.03218 48 1PZ -0.00612 0.02660 -0.01736 -0.00428 0.10343 49 13 H 1S -0.22862 0.29755 0.10495 -0.16699 0.21717 50 14 H 1S 0.12201 -0.12654 -0.00368 0.01347 0.14213 51 15 H 1S 0.15468 -0.03087 -0.31258 0.31349 0.03110 52 16 H 1S -0.22529 0.16540 -0.14496 0.13240 -0.06350 53 17 H 1S 0.07261 -0.12618 0.12722 -0.07836 -0.20797 54 18 H 1S 0.22862 0.29755 -0.10495 -0.16699 -0.21717 55 19 H 1S -0.14112 -0.18202 -0.05907 -0.03804 -0.14199 56 20 H 1S -0.15468 -0.03087 0.31259 0.31348 -0.03110 57 21 H 1S 0.22529 0.16539 0.14496 0.13240 0.06350 58 22 H 1S -0.07261 -0.12618 -0.12722 -0.07836 0.20797 59 23 H 1S 0.14112 -0.18202 0.05907 -0.03804 0.14200 60 24 H 1S 0.16494 -0.06561 -0.21524 0.21038 0.03476 61 25 H 1S -0.24387 0.22668 -0.23837 0.22662 -0.07410 62 26 H 1S 0.07267 -0.07468 0.05866 -0.00033 -0.23860 63 27 H 1S -0.07267 -0.07468 -0.05866 -0.00033 0.23860 64 28 H 1S 0.24387 0.22668 0.23838 0.22662 0.07410 65 29 H 1S -0.16494 -0.06561 0.21524 0.21038 -0.03476 66 30 H 1S -0.12201 -0.12654 0.00368 0.01347 -0.14213 66 V Eigenvalues -- 0.24912 1 1 C 1S -0.12823 2 1PX -0.08455 3 1PY -0.21850 4 1PZ -0.14388 5 2 C 1S 0.24582 6 1PX -0.19032 7 1PY -0.04192 8 1PZ -0.04833 9 3 C 1S 0.15907 10 1PX 0.07446 11 1PY 0.05390 12 1PZ 0.08273 13 4 C 1S 0.05490 14 1PX 0.01685 15 1PY -0.03575 16 1PZ -0.05630 17 5 C 1S -0.07803 18 1PX -0.07182 19 1PY 0.01192 20 1PZ -0.00150 21 6 C 1S -0.22606 22 1PX 0.11693 23 1PY 0.09007 24 1PZ 0.07130 25 7 C 1S -0.12823 26 1PX 0.08455 27 1PY 0.21850 28 1PZ -0.14388 29 8 C 1S 0.24582 30 1PX 0.19032 31 1PY 0.04192 32 1PZ -0.04833 33 9 C 1S 0.15907 34 1PX -0.07446 35 1PY -0.05390 36 1PZ 0.08273 37 10 C 1S 0.05490 38 1PX -0.01685 39 1PY 0.03576 40 1PZ -0.05630 41 11 C 1S -0.07803 42 1PX 0.07182 43 1PY -0.01192 44 1PZ -0.00150 45 12 C 1S -0.22606 46 1PX -0.11694 47 1PY -0.09007 48 1PZ 0.07130 49 13 H 1S -0.19104 50 14 H 1S -0.14483 51 15 H 1S -0.05423 52 16 H 1S 0.06907 53 17 H 1S 0.23118 54 18 H 1S -0.19104 55 19 H 1S -0.14159 56 20 H 1S -0.05423 57 21 H 1S 0.06907 58 22 H 1S 0.23118 59 23 H 1S -0.14158 60 24 H 1S -0.03795 61 25 H 1S 0.05897 62 26 H 1S 0.16100 63 27 H 1S 0.16101 64 28 H 1S 0.05897 65 29 H 1S -0.03795 66 30 H 1S -0.14484 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09690 2 1PX -0.00783 0.94850 3 1PY -0.01218 0.00338 0.97449 4 1PZ -0.00665 0.00469 -0.01405 0.98099 5 2 C 1S 0.33317 0.26421 0.31741 0.28110 1.11008 6 1PX -0.25315 -0.04882 -0.24343 -0.19367 -0.01755 7 1PY -0.33813 -0.25274 0.22009 -0.68398 0.04677 8 1PZ -0.30297 -0.20418 -0.68390 0.33638 0.03926 9 3 C 1S -0.00336 -0.00434 0.00026 -0.00382 0.23240 10 1PX 0.01561 0.00646 0.02012 0.01143 -0.48625 11 1PY 0.00798 -0.00416 -0.02968 0.04452 -0.03129 12 1PZ 0.00489 -0.00739 0.03523 -0.03039 -0.03091 13 4 C 1S -0.02304 -0.01443 -0.00947 0.01284 0.00029 14 1PX 0.01612 0.00843 0.00427 -0.00817 0.00894 15 1PY 0.00607 0.00476 -0.02646 -0.00722 -0.00191 16 1PZ -0.01133 -0.00782 -0.02496 0.00450 0.00615 17 5 C 1S -0.00341 -0.00108 -0.00288 0.00230 -0.02153 18 1PX 0.00989 0.00187 -0.00872 -0.01293 0.00863 19 1PY -0.00431 0.00790 -0.00238 0.01459 -0.01716 20 1PZ -0.01002 0.00428 0.00869 0.00743 -0.00079 21 6 C 1S 0.23671 0.19605 -0.26906 -0.25659 -0.00279 22 1PX -0.20373 -0.05345 0.20949 0.20005 -0.00195 23 1PY 0.31747 0.22389 -0.21229 -0.34478 -0.01047 24 1PZ 0.31867 0.22802 -0.35761 -0.19754 -0.00762 25 7 C 1S 0.27309 -0.47263 -0.00321 -0.00092 -0.01691 26 1PX 0.47263 -0.65947 -0.02207 0.00595 -0.02270 27 1PY 0.00321 -0.02207 0.12898 0.00299 -0.00169 28 1PZ -0.00092 -0.00595 -0.00299 0.14093 -0.00095 29 8 C 1S -0.01691 0.02270 0.00169 -0.00095 0.00831 30 1PX -0.01458 0.01369 -0.01704 0.01864 0.00658 31 1PY -0.00557 0.01571 -0.01114 -0.00376 -0.02681 32 1PZ 0.00668 -0.01374 -0.00542 -0.01114 -0.04677 33 9 C 1S 0.02610 -0.03908 -0.00215 0.00150 -0.00186 34 1PX 0.04945 -0.07431 -0.00069 -0.00136 -0.00443 35 1PY 0.00513 -0.00557 0.00068 -0.00288 0.00274 36 1PZ -0.00479 0.00608 -0.00203 -0.00032 0.00326 37 10 C 1S 0.00453 -0.00769 -0.00065 0.00005 -0.00241 38 1PX 0.00157 -0.00248 -0.00040 0.00041 -0.00167 39 1PY 0.00165 -0.00293 -0.00080 0.00079 0.00022 40 1PZ 0.00202 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-0.02862 0.08041 -0.00608 60 24 H 1S 0.00812 0.00707 0.00154 -0.00505 0.03651 61 25 H 1S -0.00170 -0.00036 0.00830 -0.00294 0.00061 62 26 H 1S 0.00040 -0.00362 0.02854 -0.03075 0.01521 63 27 H 1S 0.00314 -0.00475 0.00237 0.00427 0.00406 64 28 H 1S 0.00104 -0.00163 0.00020 -0.00025 0.00075 65 29 H 1S 0.00552 -0.00832 -0.00026 -0.00022 0.00035 66 30 H 1S -0.00305 0.00435 0.00019 0.00163 0.00746 6 7 8 9 10 6 1PX 0.99217 7 1PY -0.02712 1.04441 8 1PZ -0.02178 -0.00074 1.05012 9 3 C 1S 0.43128 0.00145 -0.01031 1.08059 10 1PX -0.70585 -0.02199 -0.00211 0.03324 0.99697 11 1PY -0.04191 0.11284 -0.03265 0.02078 0.00985 12 1PZ -0.04374 -0.02981 0.11851 0.02910 0.02643 13 4 C 1S -0.00392 0.00691 0.00263 0.20021 0.16769 14 1PX 0.01764 0.00103 0.01191 -0.20118 -0.06015 15 1PY -0.01171 0.00017 0.01191 0.19486 0.15456 16 1PZ -0.00975 0.01052 0.00361 0.34122 0.26273 17 5 C 1S -0.01042 0.01950 -0.00290 -0.00432 0.00095 18 1PX -0.01619 -0.02827 0.00821 0.00291 0.00599 19 1PY -0.01918 0.00198 0.00104 0.00149 -0.00559 20 1PZ -0.00387 -0.00828 0.00067 -0.01431 -0.01568 21 6 C 1S -0.00257 0.00970 0.01346 -0.01842 0.01507 22 1PX 0.00709 -0.01725 -0.00809 -0.00457 -0.01270 23 1PY 0.01206 -0.01449 0.05282 -0.01365 0.01922 24 1PZ 0.00749 0.05085 -0.02105 -0.01602 0.01890 25 7 C 1S 0.01458 0.00557 0.00668 0.02610 -0.04945 26 1PX 0.01369 0.01571 0.01374 0.03908 -0.07431 27 1PY -0.01704 -0.01114 0.00542 0.00215 -0.00069 28 1PZ -0.01864 0.00376 -0.01114 0.00150 0.00136 29 8 C 1S -0.00658 0.02681 -0.04677 -0.00186 0.00443 30 1PX -0.00111 0.02104 -0.03493 -0.00159 0.00317 31 1PY 0.02104 0.04710 -0.02051 0.00515 -0.01086 32 1PZ 0.03493 0.02051 0.04033 0.00844 -0.01866 33 9 C 1S 0.00159 -0.00515 0.00844 0.00261 -0.00536 34 1PX 0.00317 -0.01086 0.01866 0.00536 -0.01121 35 1PY -0.00200 -0.00507 0.00188 -0.00021 0.00043 36 1PZ -0.00156 -0.00081 -0.00358 -0.00096 0.00188 37 10 C 1S 0.00188 0.00214 0.00069 0.00083 -0.00177 38 1PX 0.00146 0.00177 0.00023 0.00035 -0.00076 39 1PY -0.00024 0.00148 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26 27 28 29 30 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.866769 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.858025 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.858025 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.866769 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.877254 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861828 Mulliken charges: 1 1 C -0.000882 2 C -0.196782 3 C -0.246925 4 C -0.249292 5 C -0.244565 6 C -0.269003 7 C -0.000882 8 C -0.196782 9 C -0.246925 10 C -0.249292 11 C -0.244565 12 C -0.269003 13 H 0.142560 14 H 0.138172 15 H 0.132546 16 H 0.122796 17 H 0.141713 18 H 0.142560 19 H 0.131711 20 H 0.132546 21 H 0.122796 22 H 0.141713 23 H 0.131711 24 H 0.122746 25 H 0.133231 26 H 0.141975 27 H 0.141975 28 H 0.133231 29 H 0.122746 30 H 0.138172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000882 2 C -0.054222 3 C 0.022958 4 C 0.005999 5 C 0.011462 6 C 0.014685 7 C -0.000882 8 C -0.054222 9 C 0.022958 10 C 0.005999 11 C 0.011462 12 C 0.014685 APT charges: 1 1 C 0.097133 2 C -0.198477 3 C -0.276638 4 C -0.229399 5 C -0.215736 6 C -0.317663 7 C 0.097132 8 C -0.198477 9 C -0.276638 10 C -0.229399 11 C -0.215736 12 C -0.317662 13 H 0.143164 14 H 0.127756 15 H 0.119592 16 H 0.112993 17 H 0.134511 18 H 0.143163 19 H 0.132625 20 H 0.119592 21 H 0.112993 22 H 0.134510 23 H 0.132625 24 H 0.117377 25 H 0.116171 26 H 0.136597 27 H 0.136597 28 H 0.116171 29 H 0.117377 30 H 0.127756 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097133 2 C -0.055314 3 C -0.016257 4 C 0.007570 5 C 0.013427 6 C -0.046556 7 C 0.097132 8 C -0.055314 9 C -0.016257 10 C 0.007570 11 C 0.013427 12 C -0.046555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4084 Tot= 0.4084 N-N= 4.026976986042D+02 E-N=-7.217156855245D+02 KE=-4.336069609381D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083437 -1.146515 2 O -1.067464 -1.128855 3 O -0.984174 -1.035251 4 O -0.949571 -1.011848 5 O -0.946348 -1.008182 6 O -0.900643 -0.952464 7 O -0.796201 -0.843132 8 O -0.788627 -0.834351 9 O -0.777735 -0.825230 10 O -0.738689 -0.789138 11 O -0.650448 -0.703008 12 O -0.633874 -0.680301 13 O -0.615734 -0.642610 14 O -0.566888 -0.610151 15 O -0.553186 -0.606906 16 O -0.533637 -0.560650 17 O -0.532137 -0.564069 18 O -0.525895 -0.572724 19 O -0.508568 -0.525702 20 O -0.504308 -0.515733 21 O -0.484587 -0.516751 22 O -0.478954 -0.523754 23 O -0.472064 -0.506965 24 O -0.470234 -0.507515 25 O -0.467015 -0.505480 26 O -0.424253 -0.461942 27 O -0.418753 -0.474085 28 O -0.415908 -0.482535 29 O -0.410891 -0.458047 30 O -0.410687 -0.450251 31 O -0.389154 -0.425290 32 O -0.341279 -0.407850 33 O -0.333559 -0.403061 34 V 0.053026 -0.298172 35 V 0.057570 -0.294727 36 V 0.139704 -0.227547 37 V 0.153996 -0.213472 38 V 0.154130 -0.212766 39 V 0.156653 -0.212343 40 V 0.166866 -0.223539 41 V 0.170888 -0.216636 42 V 0.171614 -0.220988 43 V 0.177148 -0.235470 44 V 0.177149 -0.223520 45 V 0.185818 -0.224661 46 V 0.199506 -0.229326 47 V 0.209858 -0.257601 48 V 0.209975 -0.250129 49 V 0.213860 -0.262588 50 V 0.215020 -0.262715 51 V 0.222545 -0.259190 52 V 0.223733 -0.248558 53 V 0.224599 -0.248610 54 V 0.224927 -0.248076 55 V 0.226743 -0.218584 56 V 0.231990 -0.262339 57 V 0.238097 -0.245744 58 V 0.238331 -0.261828 59 V 0.240313 -0.266463 60 V 0.240378 -0.264176 61 V 0.242221 -0.268811 62 V 0.242932 -0.259118 63 V 0.244453 -0.259662 64 V 0.244504 -0.254430 65 V 0.248601 -0.245298 66 V 0.249123 -0.233573 Total kinetic energy from orbitals=-4.336069609381D+01 Exact polarizability: 109.209 18.087 82.717 0.000 0.000 77.038 Approx polarizability: 64.201 11.163 59.599 0.000 0.000 57.463 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 --- -1.3950 -1.1763 -1.0037 0.1545 0.1835 0.7138 Low frequencies --- 11.5650 64.9053 66.1416 Diagonal vibrational polarizability: 4.9436682 9.1535072 14.4619419 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 -- 11.5649 64.9053 66.1416 Red. masses -- 2.8995 2.7529 2.6281 Frc consts -- 0.0002 0.0068 0.0068 IR Inten -- 0.0245 0.0157 0.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.10 0.02 0.00 0.02 -0.11 2 6 0.00 -0.09 0.11 -0.05 -0.05 0.02 -0.04 0.01 -0.06 3 6 0.00 -0.10 0.11 -0.05 0.03 0.01 -0.05 0.02 0.03 4 6 0.00 0.03 0.02 -0.05 0.14 -0.05 0.06 -0.06 0.14 5 6 -0.01 0.06 -0.13 0.09 0.07 -0.03 0.01 -0.03 0.08 6 6 -0.01 0.10 -0.11 0.05 -0.11 0.07 0.06 0.06 -0.11 7 6 0.00 0.00 0.01 0.00 -0.10 -0.02 0.00 -0.02 -0.11 8 6 0.00 0.09 0.11 -0.05 -0.05 -0.02 0.04 -0.01 -0.06 9 6 0.00 0.10 0.11 -0.05 0.03 -0.01 0.05 -0.02 0.03 10 6 0.00 -0.03 0.02 -0.05 0.14 0.05 -0.06 0.06 0.14 11 6 0.01 -0.06 -0.13 0.09 0.07 0.03 -0.01 0.03 0.08 12 6 0.01 -0.10 -0.11 0.05 -0.11 -0.07 -0.06 -0.06 -0.11 13 1 0.01 -0.17 0.19 -0.09 -0.06 -0.01 -0.08 -0.01 -0.07 14 1 0.01 -0.21 0.05 -0.01 -0.02 -0.02 -0.11 0.09 0.09 15 1 0.00 0.14 0.10 -0.19 0.16 -0.03 0.22 -0.08 0.11 16 1 -0.01 0.16 -0.19 0.10 0.14 -0.08 0.08 -0.07 0.15 17 1 -0.01 0.10 -0.21 0.16 -0.16 0.19 0.01 0.09 -0.26 18 1 -0.01 0.17 0.19 -0.09 -0.06 0.01 0.08 0.01 -0.07 19 1 -0.01 0.10 0.23 -0.11 0.04 -0.08 0.05 -0.02 -0.02 20 1 0.00 -0.14 0.10 -0.19 0.16 0.03 -0.22 0.08 0.11 21 1 0.01 -0.16 -0.19 0.10 0.14 0.08 -0.08 0.07 0.15 22 1 0.01 -0.10 -0.21 0.16 -0.16 -0.19 -0.01 -0.09 -0.26 23 1 0.01 -0.10 0.23 -0.11 0.04 0.08 -0.05 0.02 -0.02 24 1 0.00 0.01 0.00 -0.02 0.27 -0.13 0.03 -0.12 0.28 25 1 -0.01 -0.04 -0.20 0.23 0.07 -0.05 -0.14 -0.02 0.11 26 1 -0.01 0.22 -0.06 -0.07 -0.22 0.04 0.21 0.16 -0.09 27 1 0.01 -0.22 -0.06 -0.07 -0.22 -0.04 -0.21 -0.16 -0.09 28 1 0.01 0.04 -0.20 0.23 0.07 0.05 0.14 0.02 0.11 29 1 0.00 -0.01 0.00 -0.02 0.27 0.13 -0.03 0.12 0.28 30 1 -0.01 0.21 0.05 -0.01 -0.02 0.02 0.11 -0.09 0.09 4 5 6 A A A Frequencies -- 142.0146 145.6141 229.8128 Red. masses -- 2.2144 2.0945 2.1078 Frc consts -- 0.0263 0.0262 0.0656 IR Inten -- 0.4923 2.6793 0.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.09 0.01 0.09 0.02 0.02 0.03 0.03 2 6 0.04 -0.01 0.08 0.04 0.08 -0.01 0.04 -0.06 0.11 3 6 0.05 0.08 -0.09 0.05 -0.10 0.07 0.05 -0.02 0.00 4 6 0.01 -0.04 -0.04 -0.02 -0.01 -0.02 -0.06 0.03 -0.09 5 6 -0.07 -0.01 0.02 -0.02 0.00 -0.03 -0.03 -0.02 0.11 6 6 -0.04 0.11 -0.03 -0.05 -0.03 0.10 0.00 0.03 0.02 7 6 0.00 -0.02 0.09 0.01 0.09 -0.02 0.02 0.03 -0.03 8 6 -0.04 0.01 0.08 0.04 0.08 0.01 0.04 -0.06 -0.11 9 6 -0.05 -0.08 -0.09 0.05 -0.10 -0.07 0.05 -0.02 0.00 10 6 -0.01 0.04 -0.04 -0.02 -0.01 0.02 -0.06 0.03 0.09 11 6 0.07 0.01 0.02 -0.02 0.00 0.03 -0.03 -0.02 -0.11 12 6 0.04 -0.11 -0.03 -0.05 -0.03 -0.10 0.00 0.03 -0.02 13 1 0.08 -0.08 0.18 0.08 0.18 -0.08 0.07 -0.13 0.21 14 1 0.17 0.25 -0.06 -0.05 -0.29 0.01 0.16 -0.03 -0.05 15 1 0.07 -0.09 -0.08 -0.10 0.04 0.03 -0.28 -0.01 -0.10 16 1 -0.08 -0.09 0.07 -0.08 0.05 -0.10 -0.01 -0.18 0.22 17 1 -0.10 0.13 -0.20 -0.04 -0.03 0.28 -0.05 0.05 -0.03 18 1 -0.08 0.08 0.18 0.08 0.18 0.08 0.07 -0.13 -0.21 19 1 0.03 -0.11 -0.28 0.19 -0.15 -0.25 0.02 -0.01 0.00 20 1 -0.07 0.09 -0.08 -0.10 0.04 -0.03 -0.28 -0.01 0.10 21 1 0.08 0.09 0.07 -0.08 0.05 0.10 -0.01 -0.18 -0.22 22 1 0.10 -0.13 -0.20 -0.04 -0.03 -0.28 -0.05 0.05 0.03 23 1 -0.03 0.11 -0.28 0.19 -0.15 0.25 0.02 -0.01 0.00 24 1 0.00 -0.10 -0.02 0.00 0.00 -0.11 -0.02 0.13 -0.28 25 1 -0.15 0.03 0.06 0.07 -0.05 -0.08 -0.09 0.13 0.22 26 1 0.03 0.27 0.02 -0.15 -0.17 0.06 0.06 0.06 0.02 27 1 -0.03 -0.27 0.02 -0.15 -0.17 -0.06 0.06 0.06 -0.02 28 1 0.15 -0.03 0.06 0.07 -0.05 0.08 -0.09 0.13 -0.22 29 1 0.00 0.10 -0.02 0.00 0.00 0.11 -0.02 0.13 0.28 30 1 -0.17 -0.25 -0.06 -0.05 -0.29 -0.01 0.16 -0.03 0.05 7 8 9 A A A Frequencies -- 235.2489 268.6167 284.8400 Red. masses -- 2.1051 2.9892 1.9198 Frc consts -- 0.0686 0.1271 0.0918 IR Inten -- 0.0691 0.0411 0.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.06 -0.01 0.07 0.04 0.00 0.04 0.05 2 6 0.04 0.08 -0.04 -0.04 0.18 -0.06 0.02 -0.05 0.12 3 6 0.05 0.02 -0.02 -0.04 -0.02 0.04 0.02 0.06 -0.02 4 6 0.11 -0.05 0.06 -0.11 -0.01 0.00 0.02 -0.04 0.03 5 6 0.03 0.03 -0.10 -0.13 -0.01 -0.01 -0.02 0.01 -0.06 6 6 0.00 0.02 0.05 -0.10 0.07 -0.01 -0.05 -0.01 0.08 7 6 -0.01 -0.02 0.06 0.01 -0.07 0.04 0.00 0.04 -0.05 8 6 -0.04 -0.08 -0.04 0.04 -0.18 -0.06 0.02 -0.05 -0.12 9 6 -0.05 -0.02 -0.02 0.04 0.02 0.04 0.02 0.06 0.02 10 6 -0.11 0.05 0.06 0.11 0.01 0.00 0.02 -0.04 -0.03 11 6 -0.03 -0.03 -0.10 0.13 0.01 -0.01 -0.02 0.01 0.06 12 6 0.00 -0.02 0.05 0.10 -0.07 -0.01 -0.05 -0.01 -0.08 13 1 0.07 0.15 -0.09 -0.04 0.29 -0.18 0.05 -0.12 0.22 14 1 -0.01 0.06 0.02 -0.19 -0.20 0.01 0.17 0.26 0.02 15 1 0.33 -0.01 0.07 -0.14 0.01 0.02 0.14 -0.03 0.02 16 1 -0.05 0.17 -0.25 -0.13 -0.01 -0.01 -0.09 0.10 -0.16 17 1 0.03 0.00 0.11 -0.16 0.10 -0.08 -0.03 -0.02 0.23 18 1 -0.07 -0.15 -0.09 0.04 -0.29 -0.18 0.05 -0.12 -0.22 19 1 -0.08 -0.01 -0.05 -0.15 0.09 0.19 -0.09 0.10 0.23 20 1 -0.33 0.01 0.07 0.14 -0.01 0.02 0.14 -0.03 -0.02 21 1 0.05 -0.17 -0.25 0.13 0.01 -0.01 -0.09 0.10 0.16 22 1 -0.03 0.00 0.11 0.16 -0.10 -0.08 -0.03 -0.02 -0.23 23 1 0.08 0.01 -0.05 0.15 -0.09 0.19 -0.09 0.10 -0.23 24 1 0.07 -0.18 0.22 -0.10 -0.03 -0.05 0.00 -0.12 0.11 25 1 0.12 -0.13 -0.23 -0.16 -0.02 -0.01 0.06 -0.09 -0.14 26 1 -0.10 0.00 0.06 -0.09 0.15 0.02 -0.16 -0.13 0.05 27 1 0.10 0.00 0.06 0.09 -0.15 0.02 -0.16 -0.13 -0.05 28 1 -0.12 0.13 -0.23 0.16 0.02 -0.01 0.06 -0.09 0.14 29 1 -0.07 0.18 0.22 0.10 0.03 -0.05 0.00 -0.12 -0.11 30 1 0.01 -0.06 0.02 0.19 0.20 0.01 0.17 0.26 -0.02 10 11 12 A A A Frequencies -- 285.3243 459.5643 470.8101 Red. masses -- 2.4585 2.9958 2.9004 Frc consts -- 0.1179 0.3728 0.3788 IR Inten -- 0.2927 2.8247 6.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.02 -0.01 0.13 0.00 0.01 -0.06 2 6 0.09 0.05 -0.05 -0.08 0.08 0.07 0.09 -0.05 -0.05 3 6 0.11 -0.08 0.00 -0.07 -0.03 -0.06 0.10 0.02 0.05 4 6 0.09 0.03 -0.07 -0.03 -0.05 -0.04 0.06 0.05 0.03 5 6 0.07 0.01 0.07 0.09 -0.10 -0.03 -0.12 0.13 0.04 6 6 0.08 0.07 0.01 0.09 0.09 0.09 -0.12 -0.04 -0.05 7 6 -0.01 -0.03 0.03 -0.02 -0.01 -0.13 0.00 -0.01 -0.06 8 6 -0.09 -0.05 -0.05 -0.08 0.08 -0.07 -0.09 0.05 -0.05 9 6 -0.11 0.08 0.00 -0.07 -0.03 0.06 -0.10 -0.02 0.05 10 6 -0.09 -0.03 -0.07 -0.03 -0.05 0.04 -0.06 -0.05 0.03 11 6 -0.07 -0.01 0.07 0.09 -0.10 0.03 0.12 -0.13 0.04 12 6 -0.08 -0.07 0.01 0.09 0.09 -0.09 0.12 0.04 -0.05 13 1 0.14 0.12 -0.08 -0.03 0.16 0.01 0.08 -0.07 -0.03 14 1 0.02 -0.27 -0.06 -0.06 -0.05 -0.07 0.08 0.00 0.04 15 1 -0.04 0.02 -0.06 -0.09 -0.09 -0.07 0.17 0.10 0.05 16 1 0.06 -0.12 0.15 -0.01 -0.01 -0.15 -0.06 0.00 0.16 17 1 0.07 0.08 -0.11 0.02 0.12 -0.17 -0.04 -0.08 0.17 18 1 -0.14 -0.12 -0.08 -0.03 0.16 -0.01 -0.08 0.07 -0.03 19 1 -0.21 0.12 0.19 -0.01 -0.05 0.09 -0.06 -0.03 0.11 20 1 0.04 -0.02 -0.06 -0.09 -0.09 0.07 -0.17 -0.10 0.05 21 1 -0.06 0.12 0.15 -0.01 -0.01 0.15 0.06 0.00 0.16 22 1 -0.07 -0.08 -0.11 0.02 0.12 0.17 0.04 0.08 0.17 23 1 0.21 -0.12 0.19 -0.01 -0.05 -0.09 0.06 0.03 0.11 24 1 0.11 0.09 -0.18 -0.01 0.07 -0.04 0.03 -0.13 0.04 25 1 0.01 0.12 0.16 0.19 -0.19 -0.13 -0.22 0.23 0.15 26 1 0.17 0.17 0.03 0.17 0.35 0.16 -0.22 -0.26 -0.10 27 1 -0.17 -0.17 0.03 0.17 0.35 -0.16 0.22 0.26 -0.10 28 1 -0.01 -0.12 0.16 0.19 -0.19 0.13 0.22 -0.23 0.15 29 1 -0.11 -0.09 -0.18 -0.01 0.07 0.04 -0.03 0.13 0.04 30 1 -0.02 0.27 -0.06 -0.06 -0.05 0.07 -0.08 0.00 0.04 13 14 15 A A A Frequencies -- 475.0880 540.4197 559.5908 Red. masses -- 3.2260 2.7758 3.1771 Frc consts -- 0.4290 0.4776 0.5862 IR Inten -- 1.9167 8.5240 5.7867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.03 -0.01 0.20 -0.12 0.01 -0.17 0.19 2 6 -0.04 -0.06 -0.01 -0.05 0.04 0.09 0.07 0.01 -0.03 3 6 -0.01 -0.10 -0.09 -0.02 -0.04 -0.04 0.09 0.04 0.04 4 6 0.17 0.03 -0.06 0.03 -0.03 -0.04 0.00 0.03 0.01 5 6 0.01 0.10 0.05 0.00 0.00 0.00 -0.09 0.06 0.00 6 6 -0.02 0.05 0.08 0.01 0.07 0.04 -0.07 -0.02 0.03 7 6 -0.14 0.00 -0.03 0.01 -0.20 -0.12 0.01 -0.17 -0.19 8 6 -0.04 -0.06 0.01 0.05 -0.04 0.09 0.07 0.01 0.03 9 6 -0.01 -0.10 0.09 0.02 0.04 -0.04 0.09 0.04 -0.04 10 6 0.17 0.03 0.06 -0.03 0.03 -0.04 0.00 0.03 -0.01 11 6 0.01 0.10 -0.05 0.00 0.00 0.00 -0.09 0.06 0.00 12 6 -0.02 0.05 -0.08 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 13 1 0.06 -0.04 0.05 0.02 -0.15 0.32 0.06 0.23 -0.27 14 1 -0.06 -0.23 -0.13 -0.01 -0.10 -0.07 0.09 0.05 0.04 15 1 0.38 0.02 -0.07 0.09 -0.04 -0.05 0.03 0.06 0.03 16 1 -0.07 -0.07 0.11 -0.05 -0.07 0.01 -0.09 0.06 0.00 17 1 0.07 0.00 0.10 -0.02 0.09 0.40 -0.04 -0.04 -0.29 18 1 0.06 -0.04 -0.05 -0.02 0.15 0.32 0.06 0.23 0.27 19 1 -0.03 -0.10 -0.07 -0.02 0.06 -0.01 0.08 0.04 -0.04 20 1 0.38 0.02 0.07 -0.09 0.04 -0.05 0.03 0.06 -0.03 21 1 -0.07 -0.07 -0.11 0.05 0.07 0.01 -0.09 0.06 0.00 22 1 0.07 0.00 -0.10 0.02 -0.09 0.40 -0.04 -0.04 0.29 23 1 -0.03 -0.10 0.07 0.02 -0.06 -0.01 0.08 0.04 0.04 24 1 0.13 -0.08 0.12 0.02 -0.04 0.03 0.00 -0.09 -0.04 25 1 -0.02 0.22 0.15 -0.01 0.02 0.02 -0.08 0.06 0.01 26 1 -0.04 0.02 0.07 -0.05 -0.27 -0.06 -0.10 0.31 0.13 27 1 -0.04 0.02 -0.07 0.05 0.27 -0.06 -0.10 0.31 -0.13 28 1 -0.02 0.22 -0.15 0.01 -0.02 0.02 -0.08 0.06 -0.01 29 1 0.13 -0.08 -0.12 -0.02 0.04 0.03 0.00 -0.09 0.04 30 1 -0.06 -0.23 0.13 0.01 0.10 -0.07 0.09 0.05 -0.04 16 17 18 A A A Frequencies -- 571.9239 692.5716 797.9871 Red. masses -- 2.4197 2.1783 1.3047 Frc consts -- 0.4663 0.6156 0.4895 IR Inten -- 5.8882 15.7149 23.3639 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.07 0.14 -0.03 0.05 0.00 0.00 -0.01 2 6 0.09 0.01 -0.02 -0.04 0.09 0.09 0.02 0.00 -0.03 3 6 0.11 0.07 0.09 -0.05 0.01 -0.03 0.01 0.07 -0.03 4 6 -0.08 -0.02 0.06 -0.01 0.01 -0.04 -0.02 0.03 0.00 5 6 0.02 -0.07 -0.02 -0.03 0.01 -0.04 -0.02 -0.02 0.04 6 6 0.03 0.01 -0.02 0.01 -0.04 -0.06 -0.01 -0.03 0.03 7 6 -0.03 -0.08 -0.07 0.14 -0.03 -0.05 0.00 0.00 0.01 8 6 -0.09 -0.01 -0.02 -0.04 0.09 -0.09 0.02 0.00 0.03 9 6 -0.11 -0.07 0.09 -0.05 0.01 0.03 0.01 0.07 0.03 10 6 0.08 0.02 0.06 -0.01 0.01 0.04 -0.02 0.03 0.00 11 6 -0.02 0.07 -0.02 -0.03 0.01 0.04 -0.02 -0.02 -0.04 12 6 -0.03 -0.01 -0.02 0.01 -0.04 0.06 -0.01 -0.03 -0.03 13 1 0.08 0.00 0.00 -0.09 0.01 0.12 0.01 -0.28 0.25 14 1 0.17 0.24 0.14 -0.10 -0.20 -0.10 -0.11 -0.23 -0.10 15 1 -0.37 -0.01 0.07 0.29 0.00 -0.05 0.10 -0.06 -0.06 16 1 0.04 0.10 -0.12 0.07 -0.18 0.15 -0.07 0.16 -0.11 17 1 -0.03 0.04 0.04 0.01 -0.04 0.07 -0.09 0.01 -0.14 18 1 -0.08 0.00 0.00 -0.09 0.01 -0.12 0.01 -0.28 -0.25 19 1 -0.09 -0.09 -0.09 0.09 -0.05 -0.14 0.14 0.00 -0.27 20 1 0.37 0.01 0.07 0.29 0.00 0.05 0.10 -0.06 0.06 21 1 -0.04 -0.10 -0.12 0.07 -0.18 -0.15 -0.07 0.16 0.11 22 1 0.03 -0.04 0.04 0.01 -0.04 -0.07 -0.09 0.01 0.14 23 1 0.09 0.09 -0.09 0.09 -0.05 0.14 0.14 0.00 0.27 24 1 -0.02 0.09 -0.22 -0.06 -0.15 0.22 -0.04 -0.05 0.10 25 1 0.07 -0.20 -0.13 -0.16 0.18 0.13 0.14 -0.14 -0.09 26 1 0.06 -0.07 -0.05 -0.13 -0.11 -0.06 0.14 0.09 0.04 27 1 -0.06 0.07 -0.05 -0.13 -0.11 0.06 0.14 0.09 -0.04 28 1 -0.07 0.20 -0.13 -0.16 0.18 -0.13 0.14 -0.14 0.09 29 1 0.02 -0.09 -0.22 -0.06 -0.15 -0.22 -0.04 -0.05 -0.10 30 1 -0.17 -0.24 0.14 -0.10 -0.20 0.10 -0.11 -0.23 0.10 19 20 21 A A A Frequencies -- 800.3144 810.2266 869.0052 Red. masses -- 1.3004 2.0327 1.5073 Frc consts -- 0.4907 0.7862 0.6706 IR Inten -- 4.9749 33.8991 26.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 0.02 -0.07 -0.02 -0.06 0.06 2 6 0.02 0.00 -0.03 0.00 -0.07 -0.05 -0.01 0.05 -0.05 3 6 0.01 0.08 -0.03 -0.02 -0.07 -0.02 0.02 0.03 -0.01 4 6 -0.02 0.02 0.00 0.03 0.01 0.01 0.03 -0.04 0.04 5 6 -0.01 -0.03 0.04 -0.05 0.05 0.09 0.01 0.00 -0.01 6 6 -0.01 -0.03 0.02 -0.04 0.04 0.10 0.00 0.06 -0.03 7 6 0.00 0.00 -0.01 0.05 -0.02 -0.07 -0.02 -0.06 -0.06 8 6 -0.02 0.00 -0.03 0.00 0.07 -0.05 -0.01 0.05 0.05 9 6 -0.01 -0.08 -0.03 0.02 0.07 -0.02 0.02 0.03 0.01 10 6 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.03 -0.04 -0.04 11 6 0.01 0.03 0.04 0.05 -0.05 0.09 0.01 0.00 0.01 12 6 0.01 0.03 0.02 0.04 -0.04 0.10 0.00 0.06 0.03 13 1 0.01 -0.29 0.27 0.01 0.03 -0.13 0.01 -0.28 0.31 14 1 -0.12 -0.24 -0.10 0.04 0.09 0.02 -0.15 -0.01 0.04 15 1 0.10 -0.06 -0.06 -0.09 0.00 0.00 -0.24 -0.05 0.03 16 1 -0.04 0.13 -0.09 -0.24 0.28 -0.20 0.04 -0.05 0.04 17 1 -0.08 0.01 -0.12 -0.09 0.06 -0.12 0.12 -0.01 0.21 18 1 -0.01 0.29 0.27 -0.01 -0.03 -0.13 0.01 -0.28 -0.31 19 1 -0.16 0.00 0.29 0.18 0.00 -0.14 0.13 -0.02 -0.02 20 1 -0.10 0.06 -0.06 0.09 0.00 0.00 -0.24 -0.05 -0.03 21 1 0.04 -0.13 -0.09 0.24 -0.28 -0.20 0.04 -0.05 -0.04 22 1 0.08 -0.01 -0.12 0.09 -0.06 -0.12 0.12 -0.01 -0.21 23 1 0.16 0.00 0.29 -0.18 0.00 -0.14 0.13 -0.02 0.02 24 1 -0.04 -0.05 0.11 0.05 0.06 -0.12 0.08 0.12 -0.18 25 1 0.12 -0.13 -0.08 0.19 -0.15 -0.12 -0.15 -0.02 0.00 26 1 0.13 0.06 0.02 0.15 0.19 0.10 -0.21 -0.12 -0.04 27 1 -0.13 -0.06 0.02 -0.15 -0.19 0.10 -0.21 -0.12 0.04 28 1 -0.12 0.13 -0.08 -0.19 0.15 -0.12 -0.15 -0.02 0.00 29 1 0.04 0.05 0.11 -0.05 -0.06 -0.12 0.08 0.12 0.18 30 1 0.12 0.24 -0.10 -0.04 -0.09 0.02 -0.15 -0.01 -0.04 22 23 24 A A A Frequencies -- 874.9246 920.3405 934.6704 Red. masses -- 1.5415 2.3759 1.6778 Frc consts -- 0.6952 1.1857 0.8636 IR Inten -- 4.8962 4.3601 4.0656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.09 0.00 -0.01 0.02 -0.03 0.01 2 6 -0.01 0.03 -0.07 -0.05 0.07 0.05 0.02 -0.05 0.03 3 6 -0.02 -0.02 -0.03 -0.03 -0.07 -0.04 -0.01 0.00 -0.06 4 6 0.06 -0.04 0.05 0.12 -0.01 0.02 -0.04 -0.02 0.02 5 6 0.01 0.02 0.02 -0.04 0.05 0.08 -0.03 0.03 0.08 6 6 -0.02 0.05 -0.03 -0.06 -0.07 -0.04 0.04 0.08 -0.04 7 6 0.02 0.05 0.05 0.09 0.00 0.01 0.02 -0.03 -0.01 8 6 0.01 -0.03 -0.07 -0.05 0.07 -0.05 0.02 -0.05 -0.03 9 6 0.02 0.02 -0.03 -0.03 -0.07 0.04 -0.01 0.00 0.06 10 6 -0.06 0.04 0.05 0.12 -0.01 -0.02 -0.04 -0.02 -0.02 11 6 -0.01 -0.02 0.02 -0.04 0.05 -0.08 -0.03 0.03 -0.08 12 6 0.02 -0.05 -0.03 -0.06 -0.07 0.04 0.04 0.08 0.04 13 1 0.02 -0.28 0.28 -0.06 0.02 0.08 0.02 0.22 -0.25 14 1 -0.18 0.02 0.05 -0.04 0.04 0.01 0.02 -0.16 -0.13 15 1 -0.29 -0.05 0.04 -0.19 -0.03 0.00 -0.02 -0.17 -0.10 16 1 0.01 0.05 -0.01 -0.10 0.29 -0.13 0.00 0.27 -0.08 17 1 0.08 -0.01 0.15 -0.12 -0.04 -0.21 0.13 0.02 0.24 18 1 -0.02 0.28 0.28 -0.06 0.02 -0.08 0.02 0.22 0.25 19 1 -0.03 0.03 -0.06 -0.07 -0.04 0.18 0.02 -0.02 -0.08 20 1 0.29 0.05 0.04 -0.19 -0.03 0.00 -0.02 -0.17 0.10 21 1 -0.01 -0.05 -0.01 -0.10 0.29 0.13 0.00 0.27 0.08 22 1 -0.08 0.01 0.15 -0.12 -0.04 0.21 0.13 0.02 -0.24 23 1 0.03 -0.03 -0.06 -0.07 -0.04 -0.18 0.02 -0.02 0.08 24 1 0.11 0.21 -0.21 0.17 0.20 -0.26 -0.04 0.02 0.06 25 1 -0.11 -0.07 -0.03 0.07 -0.14 -0.10 -0.04 -0.21 -0.12 26 1 -0.17 -0.10 -0.04 0.05 0.01 -0.03 -0.09 -0.19 -0.10 27 1 0.17 0.10 -0.04 0.05 0.01 0.03 -0.09 -0.19 0.10 28 1 0.11 0.07 -0.03 0.07 -0.14 0.10 -0.04 -0.22 0.12 29 1 -0.11 -0.21 -0.21 0.17 0.20 0.26 -0.04 0.02 -0.06 30 1 0.18 -0.02 0.05 -0.04 0.04 -0.01 0.02 -0.16 0.13 25 26 27 A A A Frequencies -- 934.7260 942.5725 951.3319 Red. masses -- 2.2180 1.8002 2.3263 Frc consts -- 1.1418 0.9423 1.2404 IR Inten -- 1.3415 22.0507 10.1561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.01 0.00 -0.05 0.02 0.00 2 6 0.06 -0.09 -0.03 -0.04 -0.01 0.10 -0.03 -0.04 0.07 3 6 -0.01 0.01 -0.05 0.01 0.05 -0.04 0.02 0.12 0.02 4 6 -0.12 -0.01 0.02 0.09 0.00 0.02 0.12 0.01 0.00 5 6 -0.01 0.02 0.04 0.00 -0.02 0.05 0.04 -0.10 -0.04 6 6 0.07 0.13 -0.01 -0.04 -0.02 -0.08 -0.06 -0.02 -0.04 7 6 0.01 0.04 0.02 -0.02 -0.01 0.00 -0.05 0.02 0.00 8 6 -0.06 0.09 -0.03 0.04 0.01 0.10 -0.03 -0.04 -0.07 9 6 0.01 -0.01 -0.05 -0.01 -0.05 -0.04 0.02 0.12 -0.02 10 6 0.12 0.01 0.02 -0.09 0.00 0.02 0.12 0.01 0.00 11 6 0.01 -0.02 0.04 0.00 0.02 0.05 0.04 -0.10 0.04 12 6 -0.07 -0.13 -0.01 0.04 0.02 -0.08 -0.06 -0.02 0.04 13 1 0.07 0.12 -0.22 -0.06 0.30 -0.25 -0.09 0.22 -0.24 14 1 0.01 -0.13 -0.10 0.01 -0.16 -0.12 -0.03 -0.15 -0.08 15 1 0.05 -0.13 -0.08 -0.11 -0.17 -0.10 -0.09 -0.12 -0.07 16 1 0.04 0.13 -0.01 0.02 0.18 -0.07 0.03 -0.16 0.02 17 1 0.20 0.04 0.35 -0.05 -0.02 -0.01 -0.12 0.02 -0.02 18 1 -0.07 -0.12 -0.22 0.06 -0.30 -0.25 -0.09 0.22 0.24 19 1 -0.02 0.01 0.09 -0.03 -0.02 0.16 0.02 0.08 -0.34 20 1 -0.05 0.13 -0.08 0.11 0.17 -0.10 -0.09 -0.12 0.07 21 1 -0.04 -0.13 -0.01 -0.02 -0.18 -0.07 0.03 -0.16 -0.02 22 1 -0.20 -0.04 0.34 0.05 0.02 -0.01 -0.12 0.02 0.02 23 1 0.02 -0.01 0.09 0.03 0.02 0.16 0.02 0.08 0.34 24 1 -0.14 -0.07 0.20 0.12 0.19 -0.12 0.14 0.22 -0.10 25 1 -0.07 -0.12 -0.06 -0.04 -0.21 -0.11 -0.09 -0.07 -0.02 26 1 -0.12 -0.16 -0.06 -0.05 -0.13 -0.10 -0.08 -0.03 -0.03 27 1 0.12 0.16 -0.06 0.05 0.13 -0.10 -0.08 -0.03 0.03 28 1 0.07 0.12 -0.06 0.04 0.21 -0.11 -0.09 -0.07 0.02 29 1 0.14 0.07 0.20 -0.12 -0.19 -0.12 0.14 0.22 0.10 30 1 -0.01 0.13 -0.10 -0.01 0.16 -0.12 -0.03 -0.15 0.08 28 29 30 A A A Frequencies -- 975.9664 1013.5500 1031.7800 Red. masses -- 2.1597 1.8771 1.8779 Frc consts -- 1.2120 1.1361 1.1779 IR Inten -- 3.1551 14.7551 10.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.07 0.05 0.05 0.02 -0.06 -0.01 2 6 0.00 0.08 0.03 0.04 0.02 0.02 -0.08 0.02 0.02 3 6 0.02 -0.10 -0.05 0.01 -0.04 -0.07 0.04 0.05 0.05 4 6 -0.07 0.00 0.02 -0.05 0.02 0.06 0.01 -0.07 -0.05 5 6 -0.01 0.09 0.07 0.07 0.01 -0.01 -0.06 0.06 0.02 6 6 0.02 -0.08 -0.07 -0.05 -0.07 -0.05 0.08 0.02 0.00 7 6 -0.02 -0.02 0.03 -0.07 0.05 -0.05 -0.02 0.06 -0.01 8 6 0.00 -0.08 0.03 0.04 0.02 -0.02 0.08 -0.02 0.02 9 6 -0.02 0.10 -0.05 0.01 -0.04 0.07 -0.04 -0.05 0.05 10 6 0.07 0.00 0.02 -0.05 0.02 -0.06 -0.01 0.07 -0.05 11 6 0.01 -0.09 0.07 0.07 0.01 0.01 0.06 -0.06 0.02 12 6 -0.02 0.08 -0.07 -0.05 -0.07 0.05 -0.08 -0.02 0.00 13 1 0.16 0.05 0.18 0.29 0.11 0.12 -0.25 -0.07 -0.03 14 1 0.11 0.05 -0.02 0.04 -0.04 -0.06 -0.02 0.01 0.03 15 1 0.06 0.01 0.01 -0.01 -0.06 -0.01 -0.01 0.04 0.02 16 1 0.20 0.36 -0.01 0.41 0.14 0.13 -0.22 0.03 -0.09 17 1 0.10 -0.10 -0.14 0.02 -0.08 -0.14 0.24 -0.08 0.02 18 1 -0.16 -0.05 0.18 0.29 0.11 -0.12 0.25 0.07 -0.03 19 1 -0.10 0.10 -0.30 0.09 -0.05 0.08 -0.17 0.01 0.01 20 1 -0.06 -0.01 0.01 -0.01 -0.06 0.01 0.01 -0.04 0.02 21 1 -0.20 -0.36 -0.01 0.41 0.14 -0.13 0.22 -0.03 -0.09 22 1 -0.10 0.10 -0.14 0.02 -0.08 0.14 -0.24 0.08 0.02 23 1 0.10 -0.10 -0.30 0.09 -0.05 -0.08 0.17 -0.01 0.01 24 1 -0.07 -0.10 0.07 -0.04 0.18 0.19 0.01 -0.37 -0.29 25 1 0.07 -0.06 -0.05 -0.11 -0.02 0.00 0.08 0.01 -0.02 26 1 0.10 -0.09 -0.08 -0.08 0.04 0.00 0.07 -0.07 -0.03 27 1 -0.10 0.09 -0.08 -0.08 0.04 0.00 -0.07 0.07 -0.03 28 1 -0.07 0.06 -0.05 -0.11 -0.02 0.00 -0.08 -0.01 -0.02 29 1 0.07 0.10 0.07 -0.04 0.18 -0.19 -0.01 0.37 -0.29 30 1 -0.11 -0.05 -0.02 0.04 -0.04 0.06 0.02 -0.01 0.03 31 32 33 A A A Frequencies -- 1043.1701 1064.4664 1071.6332 Red. masses -- 2.0864 1.8543 1.9887 Frc consts -- 1.3377 1.2379 1.3456 IR Inten -- 13.9386 0.0032 1.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 -0.02 0.04 -0.05 0.04 0.03 -0.06 2 6 0.10 -0.04 -0.06 0.01 -0.05 0.04 0.02 -0.07 0.04 3 6 -0.09 -0.04 -0.03 0.00 0.04 -0.08 -0.03 0.04 -0.07 4 6 0.01 0.05 0.04 -0.02 -0.06 0.07 -0.01 -0.07 0.06 5 6 0.00 -0.05 -0.02 0.00 0.07 -0.06 -0.02 0.08 -0.05 6 6 -0.05 0.05 0.05 0.01 -0.04 0.07 0.03 -0.02 0.08 7 6 0.10 -0.01 0.00 0.02 -0.04 -0.05 0.04 0.03 0.06 8 6 0.10 -0.04 0.06 -0.01 0.05 0.04 0.02 -0.07 -0.04 9 6 -0.09 -0.04 0.03 0.00 -0.04 -0.08 -0.03 0.04 0.07 10 6 0.01 0.05 -0.04 0.02 0.06 0.07 -0.01 -0.07 -0.06 11 6 0.00 -0.05 0.02 0.00 -0.07 -0.06 -0.02 0.08 0.05 12 6 -0.05 0.05 -0.05 -0.01 0.04 0.07 0.03 -0.02 -0.08 13 1 0.06 -0.07 -0.03 0.06 0.08 -0.06 -0.03 0.05 -0.12 14 1 -0.08 -0.01 0.00 -0.23 -0.09 -0.02 -0.33 -0.08 0.02 15 1 -0.04 -0.04 -0.03 -0.18 -0.02 0.07 -0.20 0.02 0.10 16 1 -0.08 -0.12 0.01 0.16 -0.01 0.10 0.01 -0.06 0.05 17 1 -0.21 0.13 0.09 0.18 -0.12 -0.17 0.16 -0.09 -0.14 18 1 0.06 -0.07 0.03 -0.06 -0.08 -0.06 -0.03 0.05 0.12 19 1 -0.29 0.04 -0.02 -0.27 0.07 0.00 0.25 -0.07 0.01 20 1 -0.04 -0.04 0.03 0.18 0.02 0.07 -0.20 0.02 -0.10 21 1 -0.08 -0.12 -0.01 -0.16 0.01 0.10 0.01 -0.06 -0.05 22 1 -0.21 0.13 -0.09 -0.18 0.12 -0.17 0.16 -0.09 0.14 23 1 -0.29 0.04 0.02 0.27 -0.07 0.00 0.25 -0.07 -0.01 24 1 0.01 0.38 0.23 0.01 0.01 -0.09 0.02 -0.02 -0.14 25 1 -0.09 0.00 0.02 -0.19 0.12 0.05 -0.13 0.15 0.06 26 1 -0.16 0.12 0.08 -0.11 0.24 0.16 -0.07 0.23 0.15 27 1 -0.16 0.12 -0.08 0.11 -0.24 0.16 -0.07 0.23 -0.15 28 1 -0.09 0.00 -0.02 0.19 -0.12 0.05 -0.13 0.15 -0.06 29 1 0.01 0.38 -0.23 -0.01 -0.01 -0.09 0.02 -0.02 0.14 30 1 -0.08 -0.01 0.00 0.23 0.09 -0.02 -0.33 -0.08 -0.02 34 35 36 A A A Frequencies -- 1108.8485 1112.9010 1125.9283 Red. masses -- 1.1235 1.1501 1.1770 Frc consts -- 0.8139 0.8392 0.8791 IR Inten -- 1.8486 7.4839 4.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 0.02 -0.03 0.01 0.00 0.01 2 6 -0.02 0.03 -0.02 -0.02 0.02 -0.02 0.00 0.00 -0.01 3 6 0.02 -0.01 0.04 0.01 0.00 0.04 -0.01 0.00 -0.04 4 6 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.02 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.02 -0.02 6 6 0.01 -0.01 0.02 0.01 -0.01 0.03 0.04 -0.01 0.03 7 6 0.00 -0.01 -0.02 0.01 0.02 0.03 0.01 0.00 -0.01 8 6 0.02 -0.03 -0.02 -0.02 0.02 0.02 0.00 0.00 0.01 9 6 -0.02 0.01 0.04 0.01 0.00 -0.04 -0.01 0.00 0.04 10 6 0.00 0.01 -0.02 0.00 -0.02 0.02 0.02 0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.02 0.02 12 6 -0.01 0.01 0.02 0.01 -0.01 -0.03 0.04 -0.01 -0.03 13 1 -0.09 -0.09 0.05 -0.13 -0.10 0.02 0.06 0.02 0.02 14 1 0.33 -0.05 -0.11 0.28 -0.05 -0.10 0.09 -0.08 -0.11 15 1 0.03 -0.19 -0.14 0.01 -0.21 -0.14 -0.05 0.19 0.15 16 1 0.11 0.07 0.03 0.06 0.05 0.01 0.24 0.09 0.08 17 1 0.22 -0.12 -0.08 0.27 -0.14 -0.11 -0.13 0.08 0.06 18 1 0.09 0.09 0.05 -0.13 -0.10 -0.02 0.06 0.02 -0.02 19 1 0.21 -0.06 0.09 -0.19 0.06 -0.08 -0.29 0.09 -0.13 20 1 -0.03 0.19 -0.14 0.01 -0.21 0.14 -0.05 0.19 -0.15 21 1 -0.11 -0.07 0.03 0.06 0.05 -0.01 0.24 0.09 -0.08 22 1 -0.22 0.12 -0.08 0.27 -0.14 0.11 -0.13 0.08 -0.06 23 1 -0.21 0.06 0.09 -0.19 0.06 0.08 -0.29 0.09 0.13 24 1 0.00 0.05 0.04 0.00 0.04 0.03 0.02 -0.25 -0.23 25 1 -0.20 -0.10 -0.05 -0.17 -0.08 -0.04 -0.24 -0.09 -0.04 26 1 -0.24 0.16 0.11 -0.26 0.18 0.12 0.11 -0.01 0.01 27 1 0.24 -0.16 0.11 -0.26 0.18 -0.12 0.11 -0.01 -0.01 28 1 0.20 0.10 -0.05 -0.17 -0.08 0.04 -0.24 -0.09 0.04 29 1 0.00 -0.05 0.04 0.00 0.04 -0.03 0.02 -0.25 0.23 30 1 -0.33 0.05 -0.11 0.28 -0.05 0.10 0.09 -0.08 0.11 37 38 39 A A A Frequencies -- 1126.0916 1161.9174 1162.4789 Red. masses -- 1.1486 1.1642 1.1539 Frc consts -- 0.8581 0.9260 0.9187 IR Inten -- 0.6053 0.8322 0.6185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 2 6 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 -0.04 -0.02 0.01 -0.03 0.02 -0.01 0.03 4 6 0.01 0.02 0.03 0.00 -0.01 0.04 0.00 0.01 -0.04 5 6 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 6 6 0.04 -0.01 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.04 7 6 0.01 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 0.02 8 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 9 6 0.00 0.00 -0.04 0.02 -0.01 -0.03 0.02 -0.01 -0.03 10 6 -0.01 -0.02 0.03 0.00 0.01 0.04 0.00 0.01 0.04 11 6 0.03 0.02 -0.02 0.02 0.01 0.00 0.01 0.01 0.01 12 6 -0.04 0.01 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.04 13 1 0.08 0.03 0.03 0.26 0.11 0.09 -0.27 -0.11 -0.10 14 1 0.07 -0.07 -0.09 0.06 -0.06 -0.08 -0.04 0.06 0.07 15 1 -0.04 0.22 0.16 -0.08 0.07 0.09 0.07 -0.09 -0.11 16 1 0.24 0.09 0.07 -0.32 -0.17 -0.08 0.30 0.16 0.07 17 1 -0.14 0.08 0.07 0.26 -0.14 -0.09 -0.26 0.14 0.09 18 1 -0.08 -0.03 0.03 -0.26 -0.11 0.09 -0.27 -0.11 0.10 19 1 0.26 -0.08 0.13 0.24 -0.08 0.14 0.23 -0.07 0.14 20 1 0.04 -0.22 0.16 0.08 -0.07 0.09 0.07 -0.09 0.11 21 1 -0.24 -0.09 0.07 0.32 0.17 -0.08 0.30 0.16 -0.07 22 1 0.14 -0.08 0.07 -0.26 0.14 -0.09 -0.26 0.14 -0.09 23 1 -0.26 0.08 0.13 -0.24 0.08 0.14 0.23 -0.07 -0.14 24 1 0.01 -0.28 -0.24 0.00 -0.01 -0.01 0.00 0.04 0.03 25 1 -0.20 -0.09 -0.04 0.20 0.08 0.04 -0.22 -0.07 -0.04 26 1 0.13 -0.03 0.00 -0.05 -0.02 -0.02 0.07 0.03 0.03 27 1 -0.13 0.03 0.00 0.05 0.02 -0.02 0.07 0.03 -0.03 28 1 0.20 0.09 -0.04 -0.20 -0.08 0.04 -0.22 -0.07 0.04 29 1 -0.01 0.28 -0.24 0.00 0.01 -0.01 0.00 0.04 -0.03 30 1 -0.07 0.07 -0.09 -0.06 0.06 -0.08 -0.04 0.06 -0.07 40 41 42 A A A Frequencies -- 1177.1084 1178.1999 1192.3666 Red. masses -- 1.3254 1.3761 1.5167 Frc consts -- 1.0820 1.1255 1.2705 IR Inten -- 1.3442 1.6591 0.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 -0.03 0.01 0.00 -0.01 -0.01 2 6 0.01 -0.02 0.01 0.00 0.02 0.00 -0.03 0.00 -0.01 3 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 -0.04 4 6 0.01 0.04 -0.05 0.00 -0.04 0.04 -0.03 -0.05 0.05 5 6 0.03 -0.06 0.06 -0.04 0.06 -0.06 0.08 0.02 0.02 6 6 -0.02 0.01 -0.02 0.04 -0.01 0.03 -0.08 0.03 -0.02 7 6 0.01 0.02 0.01 -0.02 0.03 0.01 0.00 0.01 -0.01 8 6 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.04 10 6 0.01 0.04 0.05 0.00 0.04 0.04 0.03 0.05 0.05 11 6 0.03 -0.06 -0.06 0.04 -0.06 -0.06 -0.08 -0.02 0.02 12 6 -0.02 0.01 0.02 -0.04 0.01 0.03 0.08 -0.03 -0.02 13 1 0.01 0.00 -0.01 -0.06 -0.03 0.00 -0.21 -0.08 -0.07 14 1 -0.28 0.09 0.15 0.24 -0.09 -0.14 0.34 -0.14 -0.22 15 1 0.10 0.19 0.07 -0.10 -0.18 -0.07 -0.05 0.13 0.16 16 1 0.13 0.10 0.01 -0.12 -0.08 -0.01 0.04 -0.02 0.03 17 1 0.11 -0.05 0.00 -0.16 0.08 0.01 -0.12 0.06 0.05 18 1 0.01 0.00 0.01 0.06 0.03 0.00 0.21 0.08 -0.07 19 1 0.01 0.00 0.04 0.01 0.00 0.02 -0.05 0.01 0.02 20 1 0.10 0.19 -0.07 0.10 0.18 -0.07 0.05 -0.13 0.16 21 1 0.13 0.10 -0.01 0.12 0.08 -0.01 -0.04 0.02 0.03 22 1 0.11 -0.05 0.00 0.16 -0.08 0.01 0.12 -0.06 0.05 23 1 0.01 0.00 -0.04 -0.01 0.00 0.02 0.05 -0.01 0.02 24 1 -0.01 -0.24 -0.11 0.02 0.25 0.11 -0.01 -0.11 -0.06 25 1 0.08 -0.13 -0.03 -0.13 0.11 0.02 0.32 0.17 0.09 26 1 -0.40 0.16 0.08 0.40 -0.16 -0.08 -0.11 0.06 0.01 27 1 -0.40 0.16 -0.08 -0.40 0.16 -0.08 0.11 -0.06 0.01 28 1 0.08 -0.13 0.03 0.13 -0.11 0.02 -0.32 -0.17 0.09 29 1 -0.01 -0.24 0.11 -0.02 -0.25 0.11 0.01 0.11 -0.06 30 1 -0.28 0.09 -0.15 -0.24 0.09 -0.14 -0.34 0.14 -0.22 43 44 45 A A A Frequencies -- 1193.8139 1212.7132 1215.8249 Red. masses -- 1.4134 1.4723 1.4189 Frc consts -- 1.1868 1.2757 1.2358 IR Inten -- 0.7909 0.9315 0.1346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 2 6 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.04 0.01 0.01 3 6 -0.02 0.00 0.04 0.02 -0.02 -0.05 0.03 -0.02 -0.04 4 6 0.03 0.03 -0.05 0.01 0.08 0.03 0.01 0.08 0.03 5 6 -0.07 -0.01 -0.02 -0.04 -0.06 0.01 -0.04 -0.06 0.00 6 6 0.07 -0.03 0.01 0.04 0.01 0.02 0.03 0.00 0.02 7 6 -0.02 0.02 -0.01 -0.03 0.03 -0.02 -0.01 -0.01 0.03 8 6 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.04 0.01 -0.01 9 6 -0.02 0.00 -0.04 -0.02 0.02 -0.05 0.03 -0.02 0.04 10 6 0.03 0.03 0.05 -0.01 -0.08 0.03 0.01 0.08 -0.03 11 6 -0.07 -0.01 0.02 0.04 0.06 0.01 -0.04 -0.06 0.00 12 6 0.07 -0.03 -0.01 -0.04 -0.01 0.02 0.03 0.00 -0.02 13 1 0.24 0.09 0.08 -0.12 -0.04 -0.03 -0.06 -0.01 -0.01 14 1 -0.31 0.14 0.21 0.17 -0.01 -0.09 0.19 0.01 -0.08 15 1 0.05 -0.16 -0.17 0.03 0.33 0.21 0.04 0.30 0.19 16 1 -0.03 0.01 -0.02 -0.19 -0.09 -0.05 -0.18 -0.10 -0.05 17 1 0.14 -0.07 -0.06 0.08 -0.03 -0.02 0.13 -0.06 -0.04 18 1 0.24 0.09 -0.08 0.12 0.04 -0.03 -0.06 -0.01 0.01 19 1 -0.06 0.02 0.00 -0.27 0.09 -0.13 0.29 -0.09 0.12 20 1 0.05 -0.16 0.17 -0.03 -0.33 0.21 0.04 0.30 -0.19 21 1 -0.03 0.01 0.02 0.19 0.09 -0.05 -0.18 -0.10 0.05 22 1 0.14 -0.07 0.06 -0.08 0.03 -0.02 0.13 -0.06 0.04 23 1 -0.06 0.02 0.00 0.27 -0.09 -0.13 0.29 -0.09 -0.12 24 1 0.01 0.09 0.05 0.00 0.18 0.12 0.00 0.18 0.13 25 1 -0.29 -0.14 -0.09 -0.19 -0.15 -0.04 -0.23 -0.17 -0.06 26 1 0.17 -0.09 -0.03 -0.12 0.01 0.03 -0.05 -0.01 0.02 27 1 0.17 -0.09 0.03 0.12 -0.01 0.03 -0.05 -0.01 -0.02 28 1 -0.29 -0.14 0.09 0.19 0.15 -0.04 -0.23 -0.17 0.06 29 1 0.01 0.09 -0.05 0.00 -0.18 0.12 0.00 0.18 -0.13 30 1 -0.31 0.14 -0.21 -0.17 0.01 -0.09 0.19 0.01 0.08 46 47 48 A A A Frequencies -- 1255.5108 1258.2526 1261.6565 Red. masses -- 1.6325 1.8368 1.3442 Frc consts -- 1.5162 1.7134 1.2606 IR Inten -- 1.3096 2.9981 28.9956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.02 0.00 0.02 0.04 -0.05 -0.02 -0.01 2 6 0.00 -0.01 -0.01 0.07 0.00 0.00 -0.07 -0.01 -0.01 3 6 -0.03 0.03 0.03 -0.06 0.04 0.03 0.03 -0.02 -0.03 4 6 -0.01 -0.05 -0.05 0.00 -0.07 -0.07 -0.01 0.04 0.03 5 6 0.08 0.02 0.02 0.08 0.04 0.03 -0.02 -0.02 -0.02 6 6 -0.09 0.01 0.00 -0.08 0.01 0.00 -0.01 -0.01 -0.03 7 6 0.07 -0.02 0.02 0.00 0.02 -0.04 0.05 0.02 -0.01 8 6 0.00 0.01 -0.01 0.07 0.00 0.00 0.07 0.01 -0.01 9 6 0.03 -0.03 0.03 -0.06 0.04 -0.03 -0.03 0.02 -0.03 10 6 0.01 0.05 -0.05 0.00 -0.07 0.07 0.01 -0.04 0.03 11 6 -0.08 -0.02 0.02 0.08 0.04 -0.03 0.02 0.02 -0.02 12 6 0.09 -0.01 0.00 -0.08 0.01 0.00 0.01 0.01 -0.03 13 1 0.07 0.02 0.01 -0.10 -0.06 -0.05 0.18 0.08 0.08 14 1 0.11 0.03 -0.03 -0.02 -0.15 -0.07 0.15 0.28 0.08 15 1 0.06 0.23 0.14 0.02 0.30 0.19 0.06 -0.13 -0.10 16 1 -0.04 -0.07 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.01 17 1 0.26 -0.16 0.00 0.19 -0.12 -0.06 0.05 -0.02 0.31 18 1 -0.07 -0.02 0.01 -0.10 -0.06 0.05 -0.18 -0.08 0.08 19 1 -0.09 0.02 0.05 -0.07 0.03 0.10 -0.19 0.07 0.25 20 1 -0.06 -0.23 0.14 0.02 0.30 -0.19 -0.06 0.13 -0.10 21 1 0.04 0.07 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.01 22 1 -0.26 0.16 0.00 0.19 -0.12 0.06 -0.05 0.02 0.31 23 1 0.09 -0.02 0.05 -0.07 0.03 -0.10 0.19 -0.07 0.25 24 1 -0.01 0.05 0.04 -0.01 0.05 0.06 0.01 0.00 -0.07 25 1 -0.27 -0.20 -0.10 -0.26 -0.20 -0.11 0.05 0.06 0.03 26 1 0.36 -0.08 -0.07 0.27 -0.11 -0.07 0.14 0.25 0.05 27 1 -0.36 0.08 -0.07 0.27 -0.11 0.07 -0.14 -0.25 0.05 28 1 0.27 0.20 -0.10 -0.26 -0.20 0.11 -0.05 -0.06 0.03 29 1 0.01 -0.05 0.04 -0.01 0.05 -0.06 -0.01 0.00 -0.07 30 1 -0.11 -0.03 -0.03 -0.02 -0.15 0.07 -0.15 -0.28 0.08 49 50 51 A A A Frequencies -- 1266.0175 1266.1649 1270.6109 Red. masses -- 1.1748 1.1053 1.1551 Frc consts -- 1.1094 1.0440 1.0988 IR Inten -- 3.8999 60.4414 16.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.05 -0.02 -0.04 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 5 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.01 6 6 0.00 -0.04 -0.05 0.02 0.03 0.05 -0.01 0.01 0.02 7 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.05 -0.02 0.04 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 11 6 0.02 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 12 6 0.00 0.04 -0.05 0.02 0.03 -0.05 -0.01 0.01 -0.02 13 1 -0.09 -0.04 -0.04 -0.01 0.00 -0.01 -0.01 -0.01 0.00 14 1 -0.10 -0.22 -0.06 -0.06 -0.13 -0.03 0.18 0.41 0.10 15 1 0.02 0.06 0.04 -0.06 -0.01 0.00 -0.03 0.02 0.01 16 1 -0.04 -0.01 0.00 0.03 -0.01 0.02 0.01 0.07 -0.04 17 1 0.06 -0.04 0.41 -0.11 0.07 -0.45 -0.01 0.00 -0.15 18 1 0.09 0.04 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.00 19 1 0.12 -0.05 -0.21 -0.06 0.03 0.13 0.16 -0.09 -0.43 20 1 -0.02 -0.06 0.04 -0.06 -0.01 0.00 -0.03 0.02 -0.01 21 1 0.04 0.01 0.00 0.03 -0.01 -0.02 0.01 0.07 0.04 22 1 -0.06 0.04 0.41 -0.11 0.07 0.45 -0.01 0.00 0.15 23 1 -0.12 0.05 -0.21 -0.06 0.03 -0.13 0.16 -0.09 0.43 24 1 0.01 0.07 0.00 -0.02 -0.05 0.05 0.00 -0.04 0.00 25 1 0.00 -0.03 -0.02 0.02 0.00 0.00 -0.07 0.02 0.03 26 1 0.15 0.38 0.09 -0.23 -0.40 -0.09 -0.02 -0.14 -0.04 27 1 -0.15 -0.38 0.09 -0.23 -0.40 0.09 -0.02 -0.14 0.04 28 1 0.00 0.03 -0.02 0.02 0.00 0.00 -0.07 0.02 -0.03 29 1 -0.01 -0.07 0.00 -0.02 -0.05 -0.05 0.00 -0.04 0.00 30 1 0.10 0.22 -0.06 -0.06 -0.13 0.03 0.18 0.41 -0.10 52 53 54 A A A Frequencies -- 1275.6114 1288.6469 1289.0010 Red. masses -- 1.7494 1.0951 1.1181 Frc consts -- 1.6772 1.0715 1.0946 IR Inten -- 20.7610 40.6076 1.9348 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.10 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 3 6 -0.10 -0.02 -0.04 0.00 0.00 0.01 -0.02 0.00 -0.01 4 6 0.02 -0.05 -0.04 0.03 0.01 -0.02 -0.03 -0.02 0.02 5 6 -0.01 0.01 0.02 0.02 -0.04 0.00 -0.03 0.04 0.00 6 6 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 7 6 -0.07 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 -0.10 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.10 0.02 -0.04 0.00 0.00 -0.01 0.02 0.00 -0.01 10 6 -0.02 0.05 -0.04 0.03 0.01 0.02 0.03 0.02 0.02 11 6 0.01 -0.01 0.02 0.02 -0.04 0.00 0.03 -0.04 0.00 12 6 -0.02 0.02 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 13 1 -0.23 -0.10 -0.09 0.00 0.00 0.00 -0.05 -0.02 -0.02 14 1 0.13 0.36 0.08 -0.01 -0.05 -0.02 0.02 0.07 0.02 15 1 -0.11 0.10 0.08 -0.34 0.00 0.01 0.30 0.02 0.00 16 1 -0.01 0.13 -0.07 -0.07 0.26 -0.23 0.09 -0.26 0.25 17 1 -0.02 0.01 0.06 0.02 -0.01 0.05 -0.03 0.01 -0.03 18 1 0.23 0.10 -0.09 0.00 0.00 0.00 0.05 0.02 -0.02 19 1 -0.07 0.07 0.40 -0.01 0.01 0.06 -0.01 0.01 0.07 20 1 0.11 -0.10 0.08 -0.34 0.00 -0.01 -0.30 -0.02 0.00 21 1 0.01 -0.13 -0.07 -0.07 0.26 0.23 -0.09 0.26 0.25 22 1 0.02 -0.01 0.06 0.02 -0.01 -0.05 0.03 -0.01 -0.03 23 1 0.07 -0.07 0.40 -0.01 0.01 -0.06 0.01 -0.01 0.07 24 1 0.00 -0.01 0.06 -0.06 -0.19 0.28 0.05 0.20 -0.24 25 1 -0.04 0.05 0.05 -0.17 0.23 0.21 0.20 -0.24 -0.22 26 1 -0.03 0.09 0.03 0.03 0.04 0.01 -0.04 -0.01 0.00 27 1 0.03 -0.09 0.03 0.03 0.04 -0.01 0.04 0.01 0.00 28 1 0.04 -0.05 0.05 -0.17 0.23 -0.21 -0.20 0.24 -0.22 29 1 0.00 0.01 0.06 -0.06 -0.19 -0.28 -0.05 -0.20 -0.24 30 1 -0.13 -0.36 0.08 -0.01 -0.05 0.02 -0.02 -0.07 0.02 55 56 57 A A A Frequencies -- 1293.0369 1294.1317 1305.5387 Red. masses -- 1.2319 1.1471 1.4979 Frc consts -- 1.2135 1.1319 1.5042 IR Inten -- 10.3367 8.5922 0.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.03 -0.03 2 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 -0.02 3 6 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.05 0.05 4 6 -0.05 0.00 0.04 -0.05 -0.01 0.03 0.00 -0.07 -0.05 5 6 0.05 -0.03 0.00 0.04 -0.03 0.00 0.02 0.03 0.03 6 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.05 -0.02 -0.01 7 6 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.03 -0.03 8 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 -0.02 9 6 0.03 0.00 0.01 -0.01 0.01 -0.01 0.04 -0.05 0.05 10 6 -0.05 0.00 -0.04 0.05 0.01 0.03 0.00 0.07 -0.05 11 6 0.05 -0.03 0.00 -0.04 0.03 0.00 -0.02 -0.03 0.03 12 6 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.05 0.02 -0.01 13 1 0.03 0.02 0.01 -0.04 -0.02 -0.02 0.39 0.14 0.13 14 1 -0.07 -0.03 0.02 -0.06 -0.01 0.02 0.13 -0.05 -0.07 15 1 0.36 -0.04 -0.04 0.39 -0.01 -0.02 0.06 0.13 0.09 16 1 -0.15 0.17 -0.23 -0.13 0.17 -0.21 -0.06 0.07 -0.06 17 1 0.04 -0.02 -0.05 0.02 -0.01 -0.03 -0.30 0.16 0.05 18 1 0.03 0.02 -0.01 0.04 0.02 -0.02 -0.39 -0.14 0.13 19 1 -0.07 0.03 0.01 0.07 -0.02 0.02 -0.11 0.02 -0.02 20 1 0.36 -0.04 0.04 -0.39 0.01 -0.02 -0.06 -0.13 0.09 21 1 -0.15 0.17 0.23 0.13 -0.17 -0.21 0.06 -0.07 -0.06 22 1 0.04 -0.02 0.05 -0.02 0.01 -0.03 0.30 -0.16 0.05 23 1 -0.07 0.03 -0.01 -0.07 0.02 0.02 0.11 -0.02 -0.02 24 1 0.04 0.10 -0.31 0.05 0.16 -0.33 0.02 0.13 0.01 25 1 -0.23 0.19 0.19 -0.19 0.18 0.18 -0.08 -0.01 0.01 26 1 0.04 -0.06 -0.02 0.01 -0.04 -0.01 -0.24 0.09 0.07 27 1 0.04 -0.06 0.02 -0.01 0.04 -0.01 0.24 -0.09 0.07 28 1 -0.23 0.19 -0.19 0.19 -0.18 0.18 0.08 0.01 0.01 29 1 0.04 0.10 0.31 -0.05 -0.16 -0.33 -0.02 -0.13 0.01 30 1 -0.07 -0.03 -0.02 0.06 0.01 0.02 -0.13 0.05 -0.07 58 59 60 A A A Frequencies -- 1306.2639 1309.7975 1318.6567 Red. masses -- 1.4886 1.8389 1.6992 Frc consts -- 1.4965 1.8588 1.7408 IR Inten -- 4.7075 16.2336 0.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.04 -0.04 -0.05 0.08 -0.03 -0.02 2 6 -0.03 -0.02 -0.02 -0.07 0.00 0.01 -0.01 0.02 0.02 3 6 -0.04 0.05 0.05 0.06 -0.02 -0.02 0.04 -0.03 -0.04 4 6 0.00 -0.07 -0.05 -0.02 0.05 0.02 -0.04 0.03 0.02 5 6 0.02 0.03 0.03 0.10 0.05 0.01 0.11 0.07 0.02 6 6 0.05 -0.02 -0.01 -0.07 0.02 0.02 -0.02 -0.02 0.00 7 6 0.00 -0.02 0.03 0.04 -0.04 0.05 -0.08 0.03 -0.02 8 6 -0.03 -0.02 0.02 -0.07 0.00 -0.01 0.01 -0.02 0.02 9 6 -0.04 0.05 -0.05 0.06 -0.02 0.02 -0.04 0.03 -0.04 10 6 0.00 -0.07 0.05 -0.02 0.05 -0.02 0.04 -0.03 0.02 11 6 0.02 0.03 -0.03 0.10 0.05 -0.01 -0.11 -0.07 0.02 12 6 0.05 -0.02 0.01 -0.07 0.02 -0.02 0.02 0.02 0.00 13 1 0.39 0.15 0.13 0.23 0.11 0.08 0.02 0.02 0.02 14 1 0.13 -0.05 -0.07 -0.06 0.05 0.05 -0.12 0.08 0.08 15 1 0.08 0.13 0.09 -0.15 -0.13 -0.10 -0.08 -0.10 -0.08 16 1 -0.07 0.07 -0.07 -0.20 -0.27 0.05 -0.32 -0.26 -0.02 17 1 -0.29 0.15 0.06 -0.05 0.02 0.02 -0.17 0.07 0.03 18 1 0.39 0.15 -0.13 0.23 0.11 -0.08 -0.02 -0.02 0.02 19 1 0.11 -0.02 0.03 -0.06 0.02 -0.05 0.13 -0.03 0.10 20 1 0.08 0.13 -0.09 -0.15 -0.13 0.10 0.08 0.10 -0.08 21 1 -0.07 0.07 0.06 -0.20 -0.27 -0.05 0.32 0.26 -0.02 22 1 -0.29 0.15 -0.06 -0.05 0.02 -0.02 0.17 -0.07 0.03 23 1 0.11 -0.02 -0.03 -0.06 0.02 0.05 -0.13 0.03 0.10 24 1 0.02 0.13 0.00 -0.06 -0.29 0.07 -0.05 -0.23 0.01 25 1 -0.10 -0.01 0.02 -0.19 -0.22 -0.15 -0.25 -0.21 -0.13 26 1 -0.22 0.10 0.07 0.04 0.04 0.01 -0.06 0.07 0.04 27 1 -0.22 0.10 -0.07 0.04 0.04 -0.01 0.06 -0.07 0.04 28 1 -0.10 -0.01 -0.02 -0.19 -0.22 0.15 0.25 0.21 -0.13 29 1 0.02 0.13 0.00 -0.06 -0.29 -0.07 0.05 0.23 0.01 30 1 0.13 -0.05 0.07 -0.06 0.05 -0.05 0.12 -0.08 0.08 61 62 63 A A A Frequencies -- 1339.1710 1339.3050 1347.5549 Red. masses -- 1.6863 1.6955 1.8356 Frc consts -- 1.7818 1.7919 1.9639 IR Inten -- 13.8667 6.6996 48.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.06 0.05 0.06 2 6 -0.05 0.01 0.02 -0.06 0.01 0.01 0.05 0.01 0.01 3 6 0.13 -0.01 -0.04 0.13 -0.01 -0.04 0.01 -0.02 -0.03 4 6 -0.03 -0.07 -0.04 -0.02 -0.08 -0.04 -0.02 0.01 0.01 5 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.05 0.05 0.02 6 6 0.01 0.00 0.00 0.00 0.01 0.01 0.09 -0.08 -0.06 7 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.06 0.05 -0.06 8 6 -0.05 0.01 -0.02 0.06 -0.01 0.01 0.05 0.01 -0.01 9 6 0.13 -0.01 0.04 -0.13 0.01 -0.04 0.01 -0.02 0.03 10 6 -0.03 -0.07 0.04 0.02 0.08 -0.04 -0.02 0.01 -0.01 11 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.05 0.05 -0.02 12 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.09 -0.08 0.06 13 1 -0.07 0.00 -0.01 -0.05 0.01 0.00 -0.32 -0.13 -0.10 14 1 -0.22 0.09 0.13 -0.22 0.09 0.13 -0.07 0.03 0.04 15 1 -0.01 0.22 0.15 -0.01 0.22 0.16 0.00 -0.03 -0.02 16 1 0.07 0.07 0.01 0.09 0.08 0.02 -0.32 -0.12 -0.10 17 1 -0.02 0.02 0.01 0.00 0.01 0.01 -0.28 0.13 0.01 18 1 -0.07 0.00 0.01 0.05 -0.01 0.00 -0.32 -0.13 0.10 19 1 -0.30 0.10 -0.22 0.29 -0.10 0.22 -0.08 0.01 -0.04 20 1 -0.01 0.22 -0.15 0.01 -0.22 0.16 0.00 -0.03 0.02 21 1 0.07 0.07 -0.01 -0.09 -0.08 0.02 -0.32 -0.12 0.10 22 1 -0.02 0.02 -0.01 0.00 -0.01 0.01 -0.28 0.13 -0.01 23 1 -0.30 0.10 0.22 -0.29 0.10 0.22 -0.08 0.01 0.04 24 1 -0.02 0.29 0.26 -0.02 0.30 0.27 -0.02 -0.07 -0.02 25 1 0.04 0.02 0.02 0.06 0.03 0.02 -0.20 -0.09 -0.04 26 1 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.20 0.05 0.04 27 1 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.20 0.05 -0.04 28 1 0.04 0.02 -0.02 -0.06 -0.03 0.02 -0.20 -0.09 0.04 29 1 -0.02 0.29 -0.26 0.02 -0.30 0.27 -0.02 -0.07 0.02 30 1 -0.22 0.09 -0.13 0.22 -0.09 0.13 -0.07 0.03 -0.04 64 65 66 A A A Frequencies -- 1381.1865 1797.1298 1815.6946 Red. masses -- 3.5030 9.8286 10.0108 Frc consts -- 3.9373 18.7025 19.4449 IR Inten -- 5.9918 1.8670 0.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 -0.10 0.20 0.29 0.28 -0.29 -0.29 -0.25 2 6 0.00 0.03 0.02 -0.28 -0.26 -0.23 0.25 0.25 0.22 3 6 -0.05 0.01 0.01 0.04 0.02 0.01 -0.03 -0.01 -0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 0.10 0.07 0.00 -0.03 -0.03 0.00 0.03 0.03 7 6 -0.24 0.11 -0.10 0.20 0.29 -0.28 0.29 0.29 -0.25 8 6 0.00 -0.03 0.02 -0.28 -0.26 0.23 -0.25 -0.25 0.22 9 6 0.05 -0.01 0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 -0.10 0.07 0.00 -0.03 0.03 0.00 -0.03 0.03 13 1 0.36 0.14 0.13 0.11 -0.11 -0.09 -0.12 0.10 0.10 14 1 0.02 0.00 -0.01 0.08 0.02 -0.05 -0.08 -0.02 0.05 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 0.06 0.11 -0.02 0.00 -0.01 0.02 0.00 0.01 17 1 0.27 -0.13 0.01 0.11 -0.03 -0.10 -0.11 0.03 0.09 18 1 -0.36 -0.14 0.13 0.11 -0.11 0.09 0.12 -0.10 0.10 19 1 -0.01 0.01 0.00 0.13 -0.07 0.00 0.11 -0.07 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 -0.06 0.11 -0.02 0.00 0.01 -0.02 0.00 0.01 22 1 -0.27 0.13 0.01 0.11 -0.03 0.10 0.11 -0.03 0.09 23 1 0.01 -0.01 0.00 0.13 -0.07 0.00 -0.11 0.07 0.00 24 1 0.01 -0.01 -0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 25 1 0.14 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.19 0.00 -0.03 0.06 -0.08 -0.01 -0.06 0.06 0.00 27 1 -0.19 0.00 -0.03 0.06 -0.08 0.01 0.06 -0.06 0.00 28 1 -0.14 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 30 1 -0.02 0.00 -0.01 0.08 0.02 0.05 0.08 0.02 0.05 67 68 69 A A A Frequencies -- 2663.4255 2663.6274 2665.3692 Red. masses -- 1.0777 1.0778 1.0803 Frc consts -- 4.5044 4.5053 4.5218 IR Inten -- 1.1425 2.4610 43.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 6 6 -0.01 -0.02 0.02 0.00 0.02 -0.01 0.01 0.03 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.02 0.00 0.03 0.02 0.00 0.03 0.02 10 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 12 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.03 0.02 13 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 14 1 0.11 -0.12 0.29 -0.12 0.13 -0.31 0.11 -0.11 0.27 15 1 -0.01 0.15 -0.22 0.01 -0.16 0.23 0.00 0.08 -0.11 16 1 -0.08 0.09 0.13 0.08 -0.09 -0.12 0.08 -0.09 -0.12 17 1 0.10 0.19 0.00 -0.09 -0.16 0.00 -0.15 -0.28 -0.01 18 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 19 1 -0.09 -0.26 0.02 -0.10 -0.28 0.02 -0.09 -0.25 0.02 20 1 -0.01 0.15 0.22 -0.01 0.16 0.23 0.00 0.08 0.11 21 1 -0.08 0.09 -0.13 -0.08 0.09 -0.12 0.08 -0.09 0.12 22 1 0.10 0.19 0.00 0.09 0.16 0.00 -0.15 -0.28 0.01 23 1 -0.09 -0.26 -0.02 0.10 0.28 0.02 -0.09 -0.25 -0.02 24 1 -0.20 0.02 -0.02 0.21 -0.02 0.03 -0.12 0.01 -0.01 25 1 0.03 -0.15 0.19 -0.03 0.14 -0.17 -0.02 0.12 -0.15 26 1 -0.03 0.07 -0.24 0.03 -0.06 0.20 0.05 -0.10 0.34 27 1 -0.03 0.07 0.24 -0.03 0.06 0.20 0.05 -0.10 -0.34 28 1 0.03 -0.15 -0.19 0.03 -0.14 -0.17 -0.02 0.12 0.15 29 1 -0.20 0.02 0.02 -0.21 0.02 0.03 -0.12 0.01 0.01 30 1 0.11 -0.12 -0.29 0.12 -0.13 -0.31 0.11 -0.11 -0.27 70 71 72 A A A Frequencies -- 2665.5470 2677.6901 2677.9908 Red. masses -- 1.0803 1.0862 1.0862 Frc consts -- 4.5223 4.5884 4.5897 IR Inten -- 6.1495 18.9647 2.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 4 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.02 0.02 -0.02 5 6 0.00 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 6 6 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.02 -0.01 10 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.02 11 6 0.00 0.00 -0.02 0.01 0.00 0.03 0.01 0.00 0.03 12 6 0.01 0.03 0.03 0.01 0.02 0.02 0.01 0.02 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 -0.10 0.10 -0.24 -0.07 0.07 -0.18 0.07 -0.07 0.18 15 1 0.00 -0.06 0.08 -0.01 0.16 -0.23 0.01 -0.16 0.23 16 1 -0.09 0.10 0.14 -0.12 0.14 0.19 0.12 -0.13 -0.18 17 1 0.16 0.30 0.01 -0.11 -0.21 0.00 0.12 0.22 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 -0.08 -0.23 0.02 0.07 0.21 -0.02 0.07 0.21 -0.02 20 1 0.00 0.06 0.08 -0.01 0.16 0.23 -0.01 0.16 0.23 21 1 0.09 -0.10 0.14 -0.12 0.14 -0.19 -0.12 0.13 -0.18 22 1 -0.16 -0.30 0.01 -0.11 -0.21 0.00 -0.12 -0.22 0.00 23 1 0.08 0.23 0.02 0.07 0.21 0.02 -0.07 -0.21 -0.02 24 1 0.09 -0.01 0.01 -0.25 0.02 -0.03 0.25 -0.02 0.03 25 1 0.03 -0.14 0.17 0.04 -0.18 0.22 -0.04 0.17 -0.21 26 1 -0.05 0.11 -0.36 0.03 -0.06 0.21 -0.03 0.06 -0.22 27 1 0.05 -0.11 -0.36 0.03 -0.06 -0.21 0.03 -0.06 -0.22 28 1 -0.03 0.14 0.17 0.04 -0.18 -0.22 0.04 -0.17 -0.21 29 1 -0.09 0.01 0.01 -0.25 0.02 0.03 -0.25 0.02 0.03 30 1 0.10 -0.10 -0.24 -0.07 0.07 0.18 -0.07 0.07 0.18 73 74 75 A A A Frequencies -- 2686.3639 2686.3973 2738.5607 Red. masses -- 1.0897 1.0896 1.0475 Frc consts -- 4.6331 4.6330 4.6285 IR Inten -- 42.9220 97.9144 68.6646 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 -0.01 0.00 0.00 3 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.02 -0.03 4 6 -0.03 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.04 0.01 0.00 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.03 10 6 -0.03 0.02 0.02 0.03 -0.02 -0.02 0.00 0.00 0.00 11 6 0.01 0.00 0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 13 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.03 14 1 0.05 -0.05 0.12 0.05 -0.05 0.12 0.14 -0.19 0.38 15 1 0.00 -0.17 0.23 0.00 -0.16 0.23 0.00 0.02 -0.02 16 1 -0.16 0.17 0.25 -0.16 0.18 0.25 -0.02 0.02 0.04 17 1 -0.08 -0.15 0.00 -0.08 -0.16 0.00 0.07 0.15 -0.01 18 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.03 19 1 -0.06 -0.16 0.01 0.06 0.16 -0.01 0.15 0.46 0.00 20 1 0.00 -0.17 -0.24 0.00 0.16 0.23 0.00 0.02 0.02 21 1 -0.16 0.18 -0.25 0.16 -0.18 0.25 -0.02 0.02 -0.04 22 1 -0.08 -0.15 0.00 0.08 0.16 0.00 0.07 0.15 0.01 23 1 -0.06 -0.16 -0.01 -0.06 -0.16 -0.01 0.15 0.46 0.00 24 1 0.35 -0.04 0.05 0.35 -0.04 0.05 0.08 -0.01 0.01 25 1 0.04 -0.17 0.20 0.04 -0.17 0.21 0.00 0.02 -0.02 26 1 0.02 -0.04 0.12 0.02 -0.03 0.12 0.02 -0.05 0.14 27 1 0.02 -0.04 -0.12 -0.02 0.03 0.12 0.02 -0.05 -0.14 28 1 0.04 -0.17 -0.20 -0.04 0.17 0.21 0.00 0.02 0.02 29 1 0.35 -0.04 -0.05 -0.35 0.04 0.05 0.08 -0.01 -0.01 30 1 0.05 -0.05 -0.12 -0.04 0.04 0.12 0.14 -0.19 -0.38 76 77 78 A A A Frequencies -- 2738.6482 2740.4651 2740.9560 Red. masses -- 1.0474 1.0481 1.0487 Frc consts -- 4.6286 4.6377 4.6420 IR Inten -- 42.4926 14.0166 22.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.02 0.03 0.01 0.01 0.01 0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.02 0.02 -0.03 13 1 -0.03 0.04 0.04 -0.02 0.03 0.03 -0.05 0.08 0.07 14 1 -0.14 0.18 -0.37 -0.05 0.07 -0.13 -0.06 0.08 -0.16 15 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.03 -0.04 16 1 0.03 -0.03 -0.05 -0.04 0.04 0.07 -0.04 0.04 0.06 17 1 -0.09 -0.17 0.01 0.22 0.43 -0.02 0.21 0.41 -0.02 18 1 0.03 -0.04 0.04 -0.02 0.03 -0.03 0.05 -0.08 0.07 19 1 0.14 0.45 0.00 -0.05 -0.16 0.00 0.06 0.19 0.00 20 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 -0.03 -0.04 21 1 -0.03 0.03 -0.05 -0.04 0.04 -0.07 0.04 -0.04 0.06 22 1 0.09 0.17 0.01 0.22 0.43 0.02 -0.21 -0.41 -0.02 23 1 -0.14 -0.45 0.00 -0.05 -0.16 0.00 -0.06 -0.19 0.00 24 1 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 25 1 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 0.01 -0.02 26 1 -0.02 0.06 -0.17 0.05 -0.15 0.42 0.05 -0.15 0.41 27 1 0.02 -0.06 -0.17 0.05 -0.15 -0.42 -0.05 0.15 0.41 28 1 0.00 0.02 0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 29 1 0.08 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 30 1 0.14 -0.18 -0.37 -0.05 0.07 0.13 0.06 -0.08 -0.16 79 80 81 A A A Frequencies -- 2743.7201 2743.9115 2747.7290 Red. masses -- 1.0451 1.0448 1.0542 Frc consts -- 4.6355 4.6349 4.6896 IR Inten -- 49.6034 6.7919 31.8357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.02 0.02 5 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.02 11 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 0.00 0.00 14 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 -0.02 0.03 -0.06 15 1 -0.03 0.17 -0.25 -0.03 0.17 -0.24 -0.03 0.23 -0.32 16 1 0.17 -0.18 -0.30 0.18 -0.18 -0.30 -0.13 0.13 0.23 17 1 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 18 1 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 20 1 -0.03 0.17 0.25 0.03 -0.17 -0.24 -0.03 0.23 0.32 21 1 0.17 -0.18 0.30 -0.18 0.18 -0.30 -0.13 0.13 -0.23 22 1 0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 24 1 0.35 -0.05 0.06 0.35 -0.05 0.06 0.33 -0.05 0.06 25 1 0.04 -0.20 0.28 0.04 -0.20 0.28 -0.04 0.21 -0.29 26 1 0.01 -0.02 0.06 0.01 -0.01 0.04 -0.01 0.03 -0.08 27 1 0.01 -0.02 -0.06 -0.01 0.01 0.04 -0.01 0.03 0.08 28 1 0.04 -0.20 -0.28 -0.04 0.20 0.28 -0.04 0.21 0.29 29 1 0.35 -0.05 -0.06 -0.35 0.05 0.06 0.33 -0.05 -0.06 30 1 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.02 0.03 0.06 82 83 84 A A A Frequencies -- 2747.7835 2753.8803 2755.7963 Red. masses -- 1.0545 1.0721 1.0717 Frc consts -- 4.6910 4.7906 4.7952 IR Inten -- 18.5469 85.5046 55.4259 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 0.02 -0.04 -0.03 0.02 -0.04 -0.03 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.04 0.03 -0.02 0.04 -0.03 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.02 -0.32 0.45 0.43 -0.31 0.44 0.42 14 1 -0.02 0.02 -0.06 0.01 -0.01 0.02 0.02 -0.03 0.05 15 1 -0.03 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.13 0.22 0.00 0.00 -0.01 0.02 -0.02 -0.04 17 1 -0.03 -0.06 0.00 -0.01 -0.01 0.00 -0.03 -0.06 0.00 18 1 0.01 -0.02 0.02 -0.32 0.45 -0.43 0.31 -0.44 0.42 19 1 0.00 0.01 0.00 0.02 0.06 0.00 -0.03 -0.08 0.00 20 1 0.03 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.13 -0.13 0.22 0.00 0.00 0.01 -0.02 0.02 -0.04 22 1 0.03 0.06 0.00 -0.01 -0.01 0.00 0.03 0.06 0.00 23 1 0.00 -0.01 0.00 0.02 0.06 0.00 0.03 0.08 0.00 24 1 0.33 -0.05 0.06 0.00 0.00 0.00 0.01 0.00 0.00 25 1 -0.04 0.21 -0.28 0.00 0.00 0.00 0.00 -0.03 0.04 26 1 -0.01 0.04 -0.10 0.00 0.01 -0.02 0.00 0.02 -0.05 27 1 0.01 -0.04 -0.10 0.00 0.01 0.02 0.00 -0.02 -0.05 28 1 0.04 -0.21 -0.28 0.00 0.00 0.00 0.00 0.03 0.04 29 1 -0.33 0.05 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.02 0.03 0.05 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 790.447113839.996063967.62780 X 1.00000 -0.00162 0.00000 Y 0.00162 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10958 0.02256 0.02183 Rotational constants (GHZ): 2.28319 0.46999 0.45487 Zero-point vibrational energy 667670.0 (Joules/Mol) 159.57696 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.64 93.38 95.16 204.33 209.51 (Kelvin) 330.65 338.47 386.48 409.82 410.52 661.21 677.39 683.54 777.54 805.13 822.87 996.45 1148.12 1151.47 1165.73 1250.30 1258.82 1324.16 1344.78 1344.86 1356.15 1368.75 1404.20 1458.27 1484.50 1500.89 1531.53 1541.84 1595.38 1601.21 1619.96 1620.19 1671.74 1672.55 1693.59 1695.16 1715.55 1717.63 1744.82 1749.30 1806.40 1810.34 1815.24 1821.51 1821.73 1828.12 1835.32 1854.07 1854.58 1860.39 1861.96 1878.38 1879.42 1884.50 1897.25 1926.77 1926.96 1938.83 1987.22 2585.67 2612.38 3832.07 3832.36 3834.87 3835.12 3852.59 3853.03 3865.07 3865.12 3940.17 3940.30 3942.91 3943.62 3947.60 3947.87 3953.36 3953.44 3962.21 3964.97 Zero-point correction= 0.254302 (Hartree/Particle) Thermal correction to Energy= 0.265983 Thermal correction to Enthalpy= 0.266927 Thermal correction to Gibbs Free Energy= 0.214937 Sum of electronic and zero-point Energies= 0.238908 Sum of electronic and thermal Energies= 0.250589 Sum of electronic and thermal Enthalpies= 0.251533 Sum of electronic and thermal Free Energies= 0.199543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.907 45.614 109.422 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.866 Vibrational 165.129 39.652 37.398 Vibration 1 0.593 1.987 7.722 Vibration 2 0.597 1.971 4.302 Vibration 3 0.598 1.970 4.265 Vibration 4 0.615 1.911 2.777 Vibration 5 0.617 1.907 2.729 Vibration 6 0.652 1.795 1.880 Vibration 7 0.655 1.787 1.839 Vibration 8 0.673 1.731 1.605 Vibration 9 0.683 1.702 1.504 Vibration 10 0.683 1.701 1.502 Vibration 11 0.817 1.340 0.767 Vibration 12 0.828 1.315 0.735 Vibration 13 0.832 1.305 0.723 Vibration 14 0.895 1.161 0.564 Vibration 15 0.915 1.119 0.525 Vibration 16 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.136800D-98 -98.863913 -227.642571 Total V=0 0.127842D+19 18.106675 41.692160 Vib (Bot) 0.135700-112 -112.867420 -259.886839 Vib (Bot) 1 0.179161D+02 1.253243 2.885699 Vib (Bot) 2 0.317971D+01 0.502388 1.156791 Vib (Bot) 3 0.311979D+01 0.494125 1.137765 Vib (Bot) 4 0.143101D+01 0.155643 0.358382 Vib (Bot) 5 0.139425D+01 0.144340 0.332355 Vib (Bot) 6 0.857109D+00 -0.066964 -0.154191 Vib (Bot) 7 0.835293D+00 -0.078161 -0.179973 Vib (Bot) 8 0.719976D+00 -0.142682 -0.328538 Vib (Bot) 9 0.673247D+00 -0.171826 -0.395643 Vib (Bot) 10 0.671929D+00 -0.172676 -0.397602 Vib (Bot) 11 0.370241D+00 -0.431516 -0.993602 Vib (Bot) 12 0.358019D+00 -0.446094 -1.027168 Vib (Bot) 13 0.353512D+00 -0.451595 -1.039836 Vib (Bot) 14 0.293054D+00 -0.533053 -1.227399 Vib (Bot) 15 0.277854D+00 -0.556184 -1.280660 Vib (Bot) 16 0.268590D+00 -0.570911 -1.314571 Vib (V=0) 0.126814D+05 4.103168 9.447893 Vib (V=0) 1 0.184231D+02 1.265362 2.913604 Vib (V=0) 2 0.371878D+01 0.570401 1.313397 Vib (V=0) 3 0.365960D+01 0.563434 1.297354 Vib (V=0) 4 0.201585D+01 0.304458 0.701040 Vib (V=0) 5 0.198119D+01 0.296926 0.683698 Vib (V=0) 6 0.149229D+01 0.173853 0.400310 Vib (V=0) 7 0.147351D+01 0.168352 0.387645 Vib (V=0) 8 0.137656D+01 0.138797 0.319591 Vib (V=0) 9 0.133861D+01 0.126653 0.291629 Vib (V=0) 10 0.133755D+01 0.126310 0.290839 Vib (V=0) 11 0.112216D+01 0.050053 0.115252 Vib (V=0) 12 0.111496D+01 0.047260 0.108820 Vib (V=0) 13 0.111235D+01 0.046241 0.106474 Vib (V=0) 14 0.107955D+01 0.033244 0.076546 Vib (V=0) 15 0.107202D+01 0.030201 0.069541 Vib (V=0) 16 0.106757D+01 0.028398 0.065389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.124226D+07 6.094214 14.032446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030789 -0.000013435 -0.000006256 2 6 -0.000009351 0.000007015 0.000008577 3 6 0.000005249 -0.000005058 -0.000006367 4 6 -0.000011337 -0.000000708 0.000006271 5 6 0.000004207 0.000003562 0.000004549 6 6 -0.000003952 0.000008094 0.000004204 7 6 -0.000030724 0.000013556 -0.000006353 8 6 0.000009144 -0.000007080 0.000008635 9 6 -0.000005189 0.000005078 -0.000006357 10 6 0.000011330 0.000000740 0.000006297 11 6 -0.000004233 -0.000003612 0.000004513 12 6 0.000003976 -0.000008138 0.000004255 13 1 0.000003753 -0.000001285 -0.000002564 14 1 -0.000000816 -0.000000351 -0.000003552 15 1 0.000000209 -0.000000068 0.000001374 16 1 0.000001265 0.000001106 -0.000003692 17 1 -0.000001664 -0.000004889 0.000001446 18 1 -0.000003765 0.000001241 -0.000002550 19 1 0.000000768 0.000002347 -0.000001426 20 1 -0.000000188 0.000000070 0.000001367 21 1 -0.000001264 -0.000001118 -0.000003670 22 1 0.000001669 0.000004904 0.000001437 23 1 -0.000000738 -0.000002337 -0.000001417 24 1 0.000001270 0.000000095 0.000001952 25 1 0.000000634 0.000001849 -0.000000778 26 1 0.000000206 -0.000001325 -0.000003756 27 1 -0.000000201 0.000001324 -0.000003768 28 1 -0.000000653 -0.000001833 -0.000000767 29 1 -0.000001230 -0.000000098 0.000001953 30 1 0.000000833 0.000000353 -0.000003557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030789 RMS 0.000006509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019558 RMS 0.000002801 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 --- 0.00024 0.00115 0.00117 0.00303 0.00303 Eigenvalues --- 0.00677 0.00680 0.01538 0.01544 0.01627 Eigenvalues --- 0.01639 0.02680 0.02689 0.03025 0.03027 Eigenvalues --- 0.03091 0.03092 0.03228 0.03235 0.03363 Eigenvalues --- 0.03369 0.03407 0.03416 0.03951 0.03953 Eigenvalues --- 0.04503 0.04505 0.05964 0.05965 0.06623 Eigenvalues --- 0.06623 0.06833 0.06835 0.07634 0.07655 Eigenvalues --- 0.07664 0.07684 0.07783 0.07800 0.09269 Eigenvalues --- 0.09279 0.09514 0.09522 0.10916 0.10930 Eigenvalues --- 0.13642 0.14004 0.14515 0.14629 0.15196 Eigenvalues --- 0.15230 0.15872 0.15938 0.24523 0.24556 Eigenvalues --- 0.24877 0.24994 0.25337 0.25346 0.25391 Eigenvalues --- 0.25395 0.25456 0.25457 0.25486 0.25487 Eigenvalues --- 0.26196 0.26260 0.27272 0.27280 0.27531 Eigenvalues --- 0.27583 0.31862 0.32116 0.34446 0.36333 Eigenvalues --- 0.36413 0.36425 0.37484 0.38006 0.42793 Eigenvalues --- 0.43723 0.44249 0.70508 0.72220 Angle between quadratic step and forces= 80.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034894 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R2 2.84637 0.00000 0.00000 -0.00004 -0.00004 2.84634 R3 2.80619 0.00002 0.00000 0.00008 0.00008 2.80627 R4 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R5 2.05685 0.00000 0.00000 -0.00003 -0.00003 2.05683 R6 2.90434 -0.00001 0.00000 -0.00004 -0.00004 2.90430 R7 2.09894 0.00000 0.00000 -0.00001 -0.00001 2.09893 R8 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R9 2.89938 -0.00001 0.00000 -0.00002 -0.00002 2.89936 R10 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R11 2.08765 0.00000 0.00000 0.00001 0.00001 2.08767 R12 2.90221 0.00000 0.00000 0.00002 0.00002 2.90222 R13 2.08803 0.00000 0.00000 0.00002 0.00002 2.08805 R14 2.09239 0.00000 0.00000 -0.00001 -0.00001 2.09238 R15 2.09461 0.00001 0.00000 0.00003 0.00003 2.09464 R16 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 R17 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R18 2.84637 0.00000 0.00000 -0.00004 -0.00004 2.84634 R19 2.83371 0.00000 0.00000 0.00000 0.00000 2.83372 R20 2.05685 0.00000 0.00000 -0.00003 -0.00003 2.05683 R21 2.90434 -0.00001 0.00000 -0.00004 -0.00004 2.90430 R22 2.09403 0.00000 0.00000 -0.00001 -0.00001 2.09402 R23 2.09894 0.00000 0.00000 -0.00001 -0.00001 2.09893 R24 2.89938 -0.00001 0.00000 -0.00002 -0.00002 2.89936 R25 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 R26 2.08765 0.00000 0.00000 0.00001 0.00001 2.08767 R27 2.90221 0.00000 0.00000 0.00002 0.00002 2.90222 R28 2.08803 0.00000 0.00000 0.00002 0.00002 2.08805 R29 2.09239 0.00000 0.00000 -0.00001 -0.00001 2.09238 R30 2.09461 0.00001 0.00000 0.00003 0.00003 2.09464 R31 2.09720 0.00000 0.00000 0.00001 0.00001 2.09721 A1 2.15029 0.00000 0.00000 0.00008 0.00008 2.15037 A2 2.12304 -0.00001 0.00000 -0.00008 -0.00008 2.12295 A3 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A4 2.15356 -0.00001 0.00000 -0.00007 -0.00007 2.15349 A5 2.12025 0.00000 0.00000 0.00005 0.00005 2.12030 A6 2.00920 0.00000 0.00000 0.00002 0.00002 2.00922 A7 1.96641 0.00000 0.00000 -0.00004 -0.00004 1.96637 A8 1.89515 0.00000 0.00000 0.00001 0.00001 1.89516 A9 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A10 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A11 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A12 1.84851 0.00000 0.00000 0.00002 0.00002 1.84853 A13 1.93341 0.00000 0.00000 0.00001 0.00001 1.93342 A14 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A15 1.92177 0.00000 0.00000 -0.00001 -0.00001 1.92175 A16 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A17 1.92495 0.00000 0.00000 -0.00001 -0.00001 1.92494 A18 1.85553 0.00000 0.00000 0.00000 0.00000 1.85553 A19 1.93596 0.00000 0.00000 0.00005 0.00005 1.93601 A20 1.92508 0.00000 0.00000 -0.00003 -0.00003 1.92505 A21 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91325 A22 1.91995 0.00000 0.00000 -0.00003 -0.00003 1.91992 A23 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A24 1.85535 0.00000 0.00000 0.00002 0.00002 1.85536 A25 1.96100 0.00000 0.00000 0.00007 0.00006 1.96107 A26 1.91985 0.00000 0.00000 -0.00004 -0.00004 1.91981 A27 1.89421 0.00000 0.00000 0.00003 0.00003 1.89424 A28 1.91703 0.00000 0.00000 -0.00003 -0.00003 1.91700 A29 1.92073 0.00000 0.00000 -0.00001 -0.00001 1.92072 A30 1.84747 0.00000 0.00000 -0.00001 -0.00001 1.84746 A31 2.12304 -0.00001 0.00000 -0.00008 -0.00008 2.12295 A32 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A33 2.15029 0.00000 0.00000 0.00008 0.00008 2.15037 A34 2.15356 -0.00001 0.00000 -0.00007 -0.00007 2.15349 A35 2.12025 0.00000 0.00000 0.00005 0.00005 2.12030 A36 2.00920 0.00000 0.00000 0.00002 0.00002 2.00922 A37 1.96641 0.00000 0.00000 -0.00004 -0.00004 1.96637 A38 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A39 1.89515 0.00000 0.00000 0.00001 0.00001 1.89516 A40 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A41 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A42 1.84851 0.00000 0.00000 0.00002 0.00002 1.84853 A43 1.93341 0.00000 0.00000 0.00001 0.00001 1.93342 A44 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A45 1.92177 0.00000 0.00000 -0.00001 -0.00001 1.92175 A46 1.91382 0.00000 0.00000 0.00001 0.00001 1.91383 A47 1.92495 0.00000 0.00000 -0.00001 -0.00001 1.92494 A48 1.85553 0.00000 0.00000 0.00000 0.00000 1.85553 A49 1.93596 0.00000 0.00000 0.00005 0.00005 1.93601 A50 1.92508 0.00000 0.00000 -0.00003 -0.00003 1.92505 A51 1.91326 0.00000 0.00000 -0.00001 -0.00001 1.91325 A52 1.91995 0.00000 0.00000 -0.00003 -0.00003 1.91992 A53 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A54 1.85535 0.00000 0.00000 0.00002 0.00002 1.85536 A55 1.96100 0.00000 0.00000 0.00007 0.00007 1.96107 A56 1.91985 0.00000 0.00000 -0.00004 -0.00004 1.91981 A57 1.89421 0.00000 0.00000 0.00003 0.00003 1.89424 A58 1.91703 0.00000 0.00000 -0.00003 -0.00003 1.91700 A59 1.92073 0.00000 0.00000 -0.00001 -0.00001 1.92072 A60 1.84747 0.00000 0.00000 -0.00001 -0.00001 1.84746 D1 -0.02823 0.00000 0.00000 0.00005 0.00005 -0.02818 D2 3.13433 0.00000 0.00000 0.00001 0.00001 3.13433 D3 3.13764 0.00000 0.00000 0.00005 0.00005 3.13769 D4 0.01700 0.00000 0.00000 0.00001 0.00001 0.01701 D5 0.28539 0.00000 0.00000 -0.00045 -0.00045 0.28493 D6 2.42684 0.00000 0.00000 -0.00048 -0.00048 2.42636 D7 -1.84263 0.00000 0.00000 -0.00050 -0.00050 -1.84314 D8 -2.87903 0.00000 0.00000 -0.00046 -0.00046 -2.87949 D9 -0.73758 0.00000 0.00000 -0.00048 -0.00048 -0.73806 D10 1.27613 0.00000 0.00000 -0.00050 -0.00050 1.27563 D11 -1.65942 0.00000 0.00000 -0.00022 -0.00022 -1.65964 D12 1.50461 0.00000 0.00000 -0.00022 -0.00022 1.50439 D13 1.50461 0.00000 0.00000 -0.00022 -0.00022 1.50439 D14 -1.61455 0.00000 0.00000 -0.00022 -0.00022 -1.61477 D15 0.27644 0.00000 0.00000 0.00034 0.00034 0.27678 D16 -1.85067 0.00000 0.00000 0.00036 0.00036 -1.85031 D17 2.41764 0.00000 0.00000 0.00032 0.00032 2.41796 D18 -2.88489 0.00000 0.00000 0.00038 0.00038 -2.88452 D19 1.27118 0.00000 0.00000 0.00040 0.00040 1.27158 D20 -0.74370 0.00000 0.00000 0.00036 0.00036 -0.74334 D21 -0.77094 0.00000 0.00000 -0.00032 -0.00032 -0.77126 D22 1.34307 0.00000 0.00000 -0.00030 -0.00030 1.34278 D23 -2.90494 0.00000 0.00000 -0.00030 -0.00030 -2.90524 D24 1.34393 0.00000 0.00000 -0.00033 -0.00033 1.34360 D25 -2.82524 0.00000 0.00000 -0.00031 -0.00031 -2.82555 D26 -0.79007 0.00000 0.00000 -0.00032 -0.00032 -0.79039 D27 -2.91451 0.00000 0.00000 -0.00030 -0.00030 -2.91482 D28 -0.80049 0.00000 0.00000 -0.00028 -0.00028 -0.80078 D29 1.23467 0.00000 0.00000 -0.00029 -0.00029 1.23438 D30 1.04074 0.00000 0.00000 -0.00008 -0.00008 1.04066 D31 -3.11077 0.00000 0.00000 -0.00011 -0.00011 -3.11088 D32 -1.07361 0.00000 0.00000 -0.00011 -0.00011 -1.07373 D33 -1.07266 0.00000 0.00000 -0.00010 -0.00010 -1.07276 D34 1.05900 0.00000 0.00000 -0.00012 -0.00012 1.05888 D35 3.09616 0.00000 0.00000 -0.00013 -0.00013 3.09604 D36 -3.11030 0.00000 0.00000 -0.00010 -0.00010 -3.11040 D37 -0.97863 0.00000 0.00000 -0.00012 -0.00012 -0.97876 D38 1.05853 0.00000 0.00000 -0.00013 -0.00013 1.05840 D39 -0.78086 0.00000 0.00000 0.00046 0.00046 -0.78040 D40 -2.92390 0.00000 0.00000 0.00049 0.00049 -2.92341 D41 1.33200 0.00000 0.00000 0.00054 0.00054 1.33254 D42 -2.91552 0.00000 0.00000 0.00049 0.00049 -2.91503 D43 1.22463 0.00000 0.00000 0.00051 0.00051 1.22514 D44 -0.80265 0.00000 0.00000 0.00056 0.00056 -0.80209 D45 1.33393 0.00000 0.00000 0.00048 0.00048 1.33441 D46 -0.80911 0.00000 0.00000 0.00051 0.00051 -0.80860 D47 -2.83639 0.00000 0.00000 0.00055 0.00055 -2.83583 D48 3.13764 0.00000 0.00000 0.00005 0.00005 3.13769 D49 0.01700 0.00000 0.00000 0.00001 0.00001 0.01701 D50 -0.02823 0.00000 0.00000 0.00005 0.00005 -0.02818 D51 3.13433 0.00000 0.00000 0.00001 0.00001 3.13433 D52 -2.87903 0.00000 0.00000 -0.00046 -0.00046 -2.87949 D53 -0.73758 0.00000 0.00000 -0.00049 -0.00049 -0.73806 D54 1.27613 0.00000 0.00000 -0.00051 -0.00051 1.27563 D55 0.28539 0.00000 0.00000 -0.00046 -0.00046 0.28493 D56 2.42684 0.00000 0.00000 -0.00048 -0.00048 2.42636 D57 -1.84263 0.00000 0.00000 -0.00050 -0.00050 -1.84314 D58 0.27644 0.00000 0.00000 0.00034 0.00034 0.27678 D59 2.41763 0.00000 0.00000 0.00032 0.00032 2.41796 D60 -1.85067 0.00000 0.00000 0.00036 0.00036 -1.85031 D61 -2.88490 0.00000 0.00000 0.00038 0.00038 -2.88452 D62 -0.74370 0.00000 0.00000 0.00036 0.00036 -0.74334 D63 1.27118 0.00000 0.00000 0.00040 0.00040 1.27158 D64 -0.77094 0.00000 0.00000 -0.00032 -0.00032 -0.77126 D65 1.34308 0.00000 0.00000 -0.00030 -0.00030 1.34278 D66 -2.90494 0.00000 0.00000 -0.00031 -0.00031 -2.90525 D67 -2.91451 0.00000 0.00000 -0.00031 -0.00031 -2.91482 D68 -0.80049 0.00000 0.00000 -0.00029 -0.00029 -0.80078 D69 1.23468 0.00000 0.00000 -0.00029 -0.00029 1.23438 D70 1.34393 0.00000 0.00000 -0.00033 -0.00033 1.34360 D71 -2.82524 0.00000 0.00000 -0.00031 -0.00031 -2.82555 D72 -0.79007 0.00000 0.00000 -0.00032 -0.00032 -0.79039 D73 1.04075 0.00000 0.00000 -0.00008 -0.00008 1.04066 D74 -3.11077 0.00000 0.00000 -0.00011 -0.00011 -3.11088 D75 -1.07361 0.00000 0.00000 -0.00011 -0.00011 -1.07373 D76 -1.07266 0.00000 0.00000 -0.00010 -0.00010 -1.07276 D77 1.05900 0.00000 0.00000 -0.00012 -0.00012 1.05888 D78 3.09616 0.00000 0.00000 -0.00013 -0.00013 3.09604 D79 -3.11030 0.00000 0.00000 -0.00010 -0.00010 -3.11040 D80 -0.97863 0.00000 0.00000 -0.00012 -0.00012 -0.97876 D81 1.05853 0.00000 0.00000 -0.00013 -0.00013 1.05840 D82 -0.78087 0.00000 0.00000 0.00047 0.00047 -0.78040 D83 -2.92391 0.00000 0.00000 0.00049 0.00049 -2.92341 D84 1.33200 0.00000 0.00000 0.00054 0.00054 1.33254 D85 -2.91552 0.00000 0.00000 0.00049 0.00049 -2.91503 D86 1.22463 0.00000 0.00000 0.00052 0.00052 1.22514 D87 -0.80265 0.00000 0.00000 0.00056 0.00056 -0.80209 D88 1.33393 0.00000 0.00000 0.00048 0.00048 1.33441 D89 -0.80911 0.00000 0.00000 0.00051 0.00051 -0.80860 D90 -2.83639 0.00000 0.00000 0.00056 0.00056 -2.83583 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.061968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.485 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4995 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1107 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1081 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5343 -DE/DX = 0.0 ! ! R10 R(4,15) 1.107 -DE/DX = 0.0 ! ! R11 R(4,24) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R13 R(5,16) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,25) 1.1072 -DE/DX = 0.0 ! ! R15 R(6,17) 1.1084 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1098 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3404 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5062 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4995 -DE/DX = 0.0 ! ! R20 R(8,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5369 -DE/DX = 0.0 ! ! R22 R(9,19) 1.1081 -DE/DX = 0.0 ! ! R23 R(9,30) 1.1107 -DE/DX = 0.0 ! ! R24 R(10,11) 1.5343 -DE/DX = 0.0 ! ! R25 R(10,20) 1.107 -DE/DX = 0.0 ! ! R26 R(10,29) 1.1047 -DE/DX = 0.0 ! ! R27 R(11,12) 1.5358 -DE/DX = 0.0 ! ! R28 R(11,21) 1.1049 -DE/DX = 0.0 ! ! R29 R(11,28) 1.1072 -DE/DX = 0.0 ! ! R30 R(12,22) 1.1084 -DE/DX = 0.0 ! ! R31 R(12,27) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.641 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.1432 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.39 -DE/DX = 0.0 ! ! A5 A(1,2,13) 121.4814 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.1187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6669 -DE/DX = 0.0 ! ! A8 A(2,3,14) 108.5841 -DE/DX = 0.0 ! ! A9 A(2,3,23) 109.9367 -DE/DX = 0.0 ! ! A10 A(4,3,14) 109.8187 -DE/DX = 0.0 ! ! A11 A(4,3,23) 109.6939 -DE/DX = 0.0 ! ! A12 A(14,3,23) 105.9117 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.776 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.5947 -DE/DX = 0.0 ! ! A15 A(3,4,24) 110.1091 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.6538 -DE/DX = 0.0 ! ! A17 A(5,4,24) 110.2915 -DE/DX = 0.0 ! ! A18 A(15,4,24) 106.3142 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.9225 -DE/DX = 0.0 ! ! A20 A(4,5,16) 110.299 -DE/DX = 0.0 ! ! A21 A(4,5,25) 109.622 -DE/DX = 0.0 ! ! A22 A(6,5,16) 110.0053 -DE/DX = 0.0 ! ! A23 A(6,5,25) 109.5794 -DE/DX = 0.0 ! ! A24 A(16,5,25) 106.3035 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.3572 -DE/DX = 0.0 ! ! A26 A(1,6,17) 109.9992 -DE/DX = 0.0 ! ! A27 A(1,6,26) 108.5301 -DE/DX = 0.0 ! ! A28 A(5,6,17) 109.838 -DE/DX = 0.0 ! ! A29 A(5,6,26) 110.0499 -DE/DX = 0.0 ! ! A30 A(17,6,26) 105.8524 -DE/DX = 0.0 ! ! A31 A(1,7,8) 121.6409 -DE/DX = 0.0 ! ! A32 A(1,7,12) 115.1432 -DE/DX = 0.0 ! ! A33 A(8,7,12) 123.2025 -DE/DX = 0.0 ! ! A34 A(7,8,9) 123.39 -DE/DX = 0.0 ! ! A35 A(7,8,18) 121.4814 -DE/DX = 0.0 ! ! A36 A(9,8,18) 115.1187 -DE/DX = 0.0 ! ! A37 A(8,9,10) 112.6669 -DE/DX = 0.0 ! ! A38 A(8,9,19) 109.9367 -DE/DX = 0.0 ! ! A39 A(8,9,30) 108.5841 -DE/DX = 0.0 ! ! A40 A(10,9,19) 109.6939 -DE/DX = 0.0 ! ! A41 A(10,9,30) 109.8187 -DE/DX = 0.0 ! ! A42 A(19,9,30) 105.9117 -DE/DX = 0.0 ! ! A43 A(9,10,11) 110.776 -DE/DX = 0.0 ! ! A44 A(9,10,20) 109.5947 -DE/DX = 0.0 ! ! A45 A(9,10,29) 110.1091 -DE/DX = 0.0 ! ! A46 A(11,10,20) 109.6538 -DE/DX = 0.0 ! ! A47 A(11,10,29) 110.2915 -DE/DX = 0.0 ! ! A48 A(20,10,29) 106.3142 -DE/DX = 0.0 ! ! A49 A(10,11,12) 110.9225 -DE/DX = 0.0 ! ! A50 A(10,11,21) 110.299 -DE/DX = 0.0 ! ! A51 A(10,11,28) 109.622 -DE/DX = 0.0 ! ! A52 A(12,11,21) 110.0053 -DE/DX = 0.0 ! ! A53 A(12,11,28) 109.5794 -DE/DX = 0.0 ! ! A54 A(21,11,28) 106.3035 -DE/DX = 0.0 ! ! A55 A(7,12,11) 112.3572 -DE/DX = 0.0 ! ! A56 A(7,12,22) 109.9992 -DE/DX = 0.0 ! ! A57 A(7,12,27) 108.5301 -DE/DX = 0.0 ! ! A58 A(11,12,22) 109.838 -DE/DX = 0.0 ! ! A59 A(11,12,27) 110.0499 -DE/DX = 0.0 ! ! A60 A(22,12,27) 105.8524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6173 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 179.5836 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7733 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.9742 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 16.3514 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) 139.0477 -DE/DX = 0.0 ! ! D7 D(2,1,6,26) -105.5752 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -164.9564 -DE/DX = 0.0 ! ! D9 D(7,1,6,17) -42.2601 -DE/DX = 0.0 ! ! D10 D(7,1,6,26) 73.117 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -95.0777 -DE/DX = 0.0 ! ! D12 D(2,1,7,12) 86.2076 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) 86.2076 -DE/DX = 0.0 ! ! D14 D(6,1,7,12) -92.5071 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 15.8389 -DE/DX = 0.0 ! ! D16 D(1,2,3,14) -106.0354 -DE/DX = 0.0 ! ! D17 D(1,2,3,23) 138.5203 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -165.2922 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) 72.8335 -DE/DX = 0.0 ! ! D20 D(13,2,3,23) -42.6108 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -44.1717 -DE/DX = 0.0 ! ! D22 D(2,3,4,15) 76.9525 -DE/DX = 0.0 ! ! D23 D(2,3,4,24) -166.4409 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 77.0015 -DE/DX = 0.0 ! ! D25 D(14,3,4,15) -161.8743 -DE/DX = 0.0 ! ! D26 D(14,3,4,24) -45.2676 -DE/DX = 0.0 ! ! D27 D(23,3,4,5) -166.9892 -DE/DX = 0.0 ! ! D28 D(23,3,4,15) -45.865 -DE/DX = 0.0 ! ! D29 D(23,3,4,24) 70.7417 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 59.6303 -DE/DX = 0.0 ! ! D31 D(3,4,5,16) -178.2342 -DE/DX = 0.0 ! ! D32 D(3,4,5,25) -61.5136 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -61.459 -DE/DX = 0.0 ! ! D34 D(15,4,5,16) 60.6765 -DE/DX = 0.0 ! ! D35 D(15,4,5,25) 177.3971 -DE/DX = 0.0 ! ! D36 D(24,4,5,6) -178.2071 -DE/DX = 0.0 ! ! D37 D(24,4,5,16) -56.0716 -DE/DX = 0.0 ! ! D38 D(24,4,5,25) 60.6491 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -44.7402 -DE/DX = 0.0 ! ! D40 D(4,5,6,17) -167.5273 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 76.3181 -DE/DX = 0.0 ! ! D42 D(16,5,6,1) -167.0467 -DE/DX = 0.0 ! ! D43 D(16,5,6,17) 70.1661 -DE/DX = 0.0 ! ! D44 D(16,5,6,26) -45.9884 -DE/DX = 0.0 ! ! D45 D(25,5,6,1) 76.4288 -DE/DX = 0.0 ! ! D46 D(25,5,6,17) -46.3584 -DE/DX = 0.0 ! ! D47 D(25,5,6,26) -162.5129 -DE/DX = 0.0 ! ! D48 D(1,7,8,9) 179.7733 -DE/DX = 0.0 ! ! D49 D(1,7,8,18) 0.9742 -DE/DX = 0.0 ! ! D50 D(12,7,8,9) -1.6173 -DE/DX = 0.0 ! ! D51 D(12,7,8,18) 179.5836 -DE/DX = 0.0 ! ! D52 D(1,7,12,11) -164.9563 -DE/DX = 0.0 ! ! D53 D(1,7,12,22) -42.26 -DE/DX = 0.0 ! ! D54 D(1,7,12,27) 73.1171 -DE/DX = 0.0 ! ! D55 D(8,7,12,11) 16.3515 -DE/DX = 0.0 ! ! D56 D(8,7,12,22) 139.0478 -DE/DX = 0.0 ! ! D57 D(8,7,12,27) -105.5751 -DE/DX = 0.0 ! ! D58 D(7,8,9,10) 15.8388 -DE/DX = 0.0 ! ! D59 D(7,8,9,19) 138.5202 -DE/DX = 0.0 ! ! D60 D(7,8,9,30) -106.0355 -DE/DX = 0.0 ! ! D61 D(18,8,9,10) -165.2924 -DE/DX = 0.0 ! ! D62 D(18,8,9,19) -42.6109 -DE/DX = 0.0 ! ! D63 D(18,8,9,30) 72.8334 -DE/DX = 0.0 ! ! D64 D(8,9,10,11) -44.1716 -DE/DX = 0.0 ! ! D65 D(8,9,10,20) 76.9526 -DE/DX = 0.0 ! ! D66 D(8,9,10,29) -166.4408 -DE/DX = 0.0 ! ! D67 D(19,9,10,11) -166.9891 -DE/DX = 0.0 ! ! D68 D(19,9,10,20) -45.8649 -DE/DX = 0.0 ! ! D69 D(19,9,10,29) 70.7417 -DE/DX = 0.0 ! ! D70 D(30,9,10,11) 77.0017 -DE/DX = 0.0 ! ! D71 D(30,9,10,20) -161.8741 -DE/DX = 0.0 ! ! D72 D(30,9,10,29) -45.2675 -DE/DX = 0.0 ! ! D73 D(9,10,11,12) 59.6303 -DE/DX = 0.0 ! ! D74 D(9,10,11,21) -178.2342 -DE/DX = 0.0 ! ! D75 D(9,10,11,28) -61.5136 -DE/DX = 0.0 ! ! D76 D(20,10,11,12) -61.459 -DE/DX = 0.0 ! ! D77 D(20,10,11,21) 60.6765 -DE/DX = 0.0 ! ! D78 D(20,10,11,28) 177.3972 -DE/DX = 0.0 ! ! D79 D(29,10,11,12) -178.2071 -DE/DX = 0.0 ! ! D80 D(29,10,11,21) -56.0716 -DE/DX = 0.0 ! ! D81 D(29,10,11,28) 60.6491 -DE/DX = 0.0 ! ! D82 D(10,11,12,7) -44.7403 -DE/DX = 0.0 ! ! D83 D(10,11,12,22) -167.5274 -DE/DX = 0.0 ! ! D84 D(10,11,12,27) 76.318 -DE/DX = 0.0 ! ! D85 D(21,11,12,7) -167.0468 -DE/DX = 0.0 ! ! D86 D(21,11,12,22) 70.166 -DE/DX = 0.0 ! ! D87 D(21,11,12,27) -45.9885 -DE/DX = 0.0 ! ! D88 D(28,11,12,7) 76.4287 -DE/DX = 0.0 ! ! D89 D(28,11,12,22) -46.3585 -DE/DX = 0.0 ! ! D90 D(28,11,12,27) -162.513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|C12H18|BHTTH|22-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Fre q||Title Card Required||0,1|C,0.7423215263,0.0155897472,0.0857465533|C ,1.4276530367,0.8720337323,0.8561237201|C,2.9255136628,0.9339222583,0. 890680865|C,3.5757586354,0.2120800671,-0.3002073352|C,2.8969434072,-1. 1403667647,-0.5534478244|C,1.4028363474,-0.955770065,-0.8570824835|C,- 0.7423214091,-0.0155903841,0.0857462291|C,-1.427653145,-0.8720338792,0 .8561235355|C,-2.9255139544,-0.933922578,0.8906800822|C,-3.5757590329, -0.212078846,-0.3002071798|C,-2.8969424992,1.1403674726,-0.5534473517| C,-1.4028359574,0.9557691419,-0.8570834199|H,0.9209924936,1.5670809273 ,1.5231368341|H,3.276614664,0.481725518,1.8424808709|H,3.4962756588,0. 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