Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14952. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extr a-part 2\reactants opt min pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -2.72083 -1.07417 -0.38025 C -1.27977 -0.93987 -0.76376 C -0.50823 0.11625 -0.432 C -1.03937 1.27625 0.37185 C -2.572 1.29404 0.46538 C -3.12169 -0.10986 0.74628 H -3.34755 -0.88683 -1.27833 H -0.59941 1.22223 1.38986 H -2.8932 1.99703 1.25508 H -4.22095 -0.0795 0.85045 C 1.8758 -1.65777 0.32475 C 2.34123 -0.45874 1.24458 C 2.70125 0.8864 0.53504 C 1.77642 1.34483 -0.65889 C 0.88708 0.15181 -0.86218 C 1.69153 -0.95886 -0.97672 H 2.63916 -2.44917 0.2804 H 1.52234 -0.26072 1.95957 H 2.70975 1.68214 1.29839 H 1.21831 2.25968 -0.40213 H 2.39205 1.59086 -1.54036 H 3.73129 0.8047 0.14442 H 3.21563 -0.7825 1.83189 H 0.96017 -2.11243 0.73784 H -2.93487 -2.11787 -0.07489 H -2.72726 -0.48013 1.71195 H -2.99771 1.67637 -0.48276 H -0.68522 2.23374 -0.06298 H 2.52573 -0.98865 -1.66908 H -0.88233 -1.76476 -1.3544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4973 estimate D2E/DX2 ! ! R2 R(1,6) 1.5361 estimate D2E/DX2 ! ! R3 R(1,7) 1.111 estimate D2E/DX2 ! ! R4 R(1,25) 1.1083 estimate D2E/DX2 ! ! R5 R(2,3) 1.3493 estimate D2E/DX2 ! ! R6 R(2,30) 1.0896 estimate D2E/DX2 ! ! R7 R(3,4) 1.5079 estimate D2E/DX2 ! ! R8 R(3,15) 1.4605 estimate D2E/DX2 ! ! R9 R(4,5) 1.5356 estimate D2E/DX2 ! ! R10 R(4,8) 1.1103 estimate D2E/DX2 ! ! R11 R(4,28) 1.1096 estimate D2E/DX2 ! ! R12 R(5,6) 1.5336 estimate D2E/DX2 ! ! R13 R(5,9) 1.105 estimate D2E/DX2 ! ! R14 R(5,27) 1.1074 estimate D2E/DX2 ! ! R15 R(6,10) 1.1046 estimate D2E/DX2 ! ! R16 R(6,26) 1.1069 estimate D2E/DX2 ! ! R17 R(11,12) 1.5813 estimate D2E/DX2 ! ! R18 R(11,16) 1.4887 estimate D2E/DX2 ! ! R19 R(11,17) 1.1005 estimate D2E/DX2 ! ! R20 R(11,24) 1.1026 estimate D2E/DX2 ! ! R21 R(12,13) 1.5628 estimate D2E/DX2 ! ! R22 R(12,18) 1.105 estimate D2E/DX2 ! ! R23 R(12,23) 1.102 estimate D2E/DX2 ! ! R24 R(13,14) 1.5783 estimate D2E/DX2 ! ! R25 R(13,19) 1.1027 estimate D2E/DX2 ! ! R26 R(13,22) 1.1046 estimate D2E/DX2 ! ! R27 R(14,15) 1.5018 estimate D2E/DX2 ! ! R28 R(14,20) 1.102 estimate D2E/DX2 ! ! R29 R(14,21) 1.103 estimate D2E/DX2 ! ! R30 R(15,16) 1.3762 estimate D2E/DX2 ! ! R31 R(16,29) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5012 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.7073 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.9325 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.8614 estimate D2E/DX2 ! ! A5 A(6,1,25) 109.7986 estimate D2E/DX2 ! ! A6 A(7,1,25) 105.8159 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.8868 estimate D2E/DX2 ! ! A8 A(1,2,30) 114.961 estimate D2E/DX2 ! ! A9 A(3,2,30) 121.1483 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.1244 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.5306 estimate D2E/DX2 ! ! A12 A(4,3,15) 118.3448 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.1375 estimate D2E/DX2 ! ! A14 A(3,4,8) 108.165 estimate D2E/DX2 ! ! A15 A(3,4,28) 110.0276 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.8891 estimate D2E/DX2 ! ! A17 A(5,4,28) 109.4155 estimate D2E/DX2 ! ! A18 A(8,4,28) 105.9503 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.9949 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.9395 estimate D2E/DX2 ! ! A21 A(4,5,27) 109.6044 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.3222 estimate D2E/DX2 ! ! A23 A(6,5,27) 109.577 estimate D2E/DX2 ! ! A24 A(9,5,27) 106.2898 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.2919 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2495 estimate D2E/DX2 ! ! A27 A(1,6,26) 109.6829 estimate D2E/DX2 ! ! A28 A(5,6,10) 110.4142 estimate D2E/DX2 ! ! A29 A(5,6,26) 109.7728 estimate D2E/DX2 ! ! A30 A(10,6,26) 106.3522 estimate D2E/DX2 ! ! A31 A(12,11,16) 100.8939 estimate D2E/DX2 ! ! A32 A(12,11,17) 111.3825 estimate D2E/DX2 ! ! A33 A(12,11,24) 109.8261 estimate D2E/DX2 ! ! A34 A(16,11,17) 112.8462 estimate D2E/DX2 ! ! A35 A(16,11,24) 114.7291 estimate D2E/DX2 ! ! A36 A(17,11,24) 107.1328 estimate D2E/DX2 ! ! A37 A(11,12,13) 117.152 estimate D2E/DX2 ! ! A38 A(11,12,18) 107.1064 estimate D2E/DX2 ! ! A39 A(11,12,23) 108.7116 estimate D2E/DX2 ! ! A40 A(13,12,18) 108.0739 estimate D2E/DX2 ! ! A41 A(13,12,23) 108.1834 estimate D2E/DX2 ! ! A42 A(18,12,23) 107.2079 estimate D2E/DX2 ! ! A43 A(12,13,14) 117.2882 estimate D2E/DX2 ! ! A44 A(12,13,19) 107.9744 estimate D2E/DX2 ! ! A45 A(12,13,22) 108.1611 estimate D2E/DX2 ! ! A46 A(14,13,19) 108.5775 estimate D2E/DX2 ! ! A47 A(14,13,22) 107.4804 estimate D2E/DX2 ! ! A48 A(19,13,22) 106.9157 estimate D2E/DX2 ! ! A49 A(13,14,15) 102.6299 estimate D2E/DX2 ! ! A50 A(13,14,20) 111.2014 estimate D2E/DX2 ! ! A51 A(13,14,21) 110.0163 estimate D2E/DX2 ! ! A52 A(15,14,20) 113.0237 estimate D2E/DX2 ! ! A53 A(15,14,21) 113.5501 estimate D2E/DX2 ! ! A54 A(20,14,21) 106.4816 estimate D2E/DX2 ! ! A55 A(3,15,14) 123.0375 estimate D2E/DX2 ! ! A56 A(3,15,16) 124.285 estimate D2E/DX2 ! ! A57 A(14,15,16) 107.8319 estimate D2E/DX2 ! ! A58 A(11,16,15) 112.2401 estimate D2E/DX2 ! ! A59 A(11,16,29) 116.7444 estimate D2E/DX2 ! ! A60 A(15,16,29) 121.665 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -16.3792 estimate D2E/DX2 ! ! D2 D(6,1,2,30) 164.3326 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 105.5265 estimate D2E/DX2 ! ! D4 D(7,1,2,30) -73.7617 estimate D2E/DX2 ! ! D5 D(25,1,2,3) -139.0769 estimate D2E/DX2 ! ! D6 D(25,1,2,30) 41.635 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 45.5595 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 167.7535 estimate D2E/DX2 ! ! D9 D(2,1,6,26) -75.4595 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -75.6893 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 46.5047 estimate D2E/DX2 ! ! D12 D(7,1,6,26) 163.2917 estimate D2E/DX2 ! ! D13 D(25,1,6,5) 168.3324 estimate D2E/DX2 ! ! D14 D(25,1,6,10) -69.4737 estimate D2E/DX2 ! ! D15 D(25,1,6,26) 47.3133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0934 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -179.7223 estimate D2E/DX2 ! ! D18 D(30,2,3,4) 179.3393 estimate D2E/DX2 ! ! D19 D(30,2,3,15) -0.4764 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -14.0156 estimate D2E/DX2 ! ! D21 D(2,3,4,8) 107.9606 estimate D2E/DX2 ! ! D22 D(2,3,4,28) -136.7347 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 165.8022 estimate D2E/DX2 ! ! D24 D(15,3,4,8) -72.2217 estimate D2E/DX2 ! ! D25 D(15,3,4,28) 43.083 estimate D2E/DX2 ! ! D26 D(2,3,15,14) 173.6254 estimate D2E/DX2 ! ! D27 D(2,3,15,16) -34.0631 estimate D2E/DX2 ! ! D28 D(4,3,15,14) -6.1972 estimate D2E/DX2 ! ! D29 D(4,3,15,16) 146.1143 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 43.6604 estimate D2E/DX2 ! ! D31 D(3,4,5,9) 165.9999 estimate D2E/DX2 ! ! D32 D(3,4,5,27) -77.5157 estimate D2E/DX2 ! ! D33 D(8,4,5,6) -77.3451 estimate D2E/DX2 ! ! D34 D(8,4,5,9) 44.9944 estimate D2E/DX2 ! ! D35 D(8,4,5,27) 161.4788 estimate D2E/DX2 ! ! D36 D(28,4,5,6) 166.7189 estimate D2E/DX2 ! ! D37 D(28,4,5,9) -70.9416 estimate D2E/DX2 ! ! D38 D(28,4,5,27) 45.5428 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -60.0891 estimate D2E/DX2 ! ! D40 D(4,5,6,10) 177.814 estimate D2E/DX2 ! ! D41 D(4,5,6,26) 60.8762 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 177.7939 estimate D2E/DX2 ! ! D43 D(9,5,6,10) 55.697 estimate D2E/DX2 ! ! D44 D(9,5,6,26) -61.2408 estimate D2E/DX2 ! ! D45 D(27,5,6,1) 61.1031 estimate D2E/DX2 ! ! D46 D(27,5,6,10) -60.9938 estimate D2E/DX2 ! ! D47 D(27,5,6,26) -177.9316 estimate D2E/DX2 ! ! D48 D(16,11,12,13) -10.649 estimate D2E/DX2 ! ! D49 D(16,11,12,18) 110.8611 estimate D2E/DX2 ! ! D50 D(16,11,12,23) -133.6048 estimate D2E/DX2 ! ! D51 D(17,11,12,13) 109.3488 estimate D2E/DX2 ! ! D52 D(17,11,12,18) -129.1411 estimate D2E/DX2 ! ! D53 D(17,11,12,23) -13.607 estimate D2E/DX2 ! ! D54 D(24,11,12,13) -132.1313 estimate D2E/DX2 ! ! D55 D(24,11,12,18) -10.6212 estimate D2E/DX2 ! ! D56 D(24,11,12,23) 104.9128 estimate D2E/DX2 ! ! D57 D(12,11,16,15) -51.9775 estimate D2E/DX2 ! ! D58 D(12,11,16,29) 95.2833 estimate D2E/DX2 ! ! D59 D(17,11,16,15) -170.9227 estimate D2E/DX2 ! ! D60 D(17,11,16,29) -23.662 estimate D2E/DX2 ! ! D61 D(24,11,16,15) 65.9856 estimate D2E/DX2 ! ! D62 D(24,11,16,29) -146.7536 estimate D2E/DX2 ! ! D63 D(11,12,13,14) 40.4789 estimate D2E/DX2 ! ! D64 D(11,12,13,19) 163.4516 estimate D2E/DX2 ! ! D65 D(11,12,13,22) -81.1852 estimate D2E/DX2 ! ! D66 D(18,12,13,14) -80.5259 estimate D2E/DX2 ! ! D67 D(18,12,13,19) 42.4468 estimate D2E/DX2 ! ! D68 D(18,12,13,22) 157.81 estimate D2E/DX2 ! ! D69 D(23,12,13,14) 163.7051 estimate D2E/DX2 ! ! D70 D(23,12,13,19) -73.3222 estimate D2E/DX2 ! ! D71 D(23,12,13,22) 42.041 estimate D2E/DX2 ! ! D72 D(12,13,14,15) -7.9281 estimate D2E/DX2 ! ! D73 D(12,13,14,20) 113.1915 estimate D2E/DX2 ! ! D74 D(12,13,14,21) -129.0868 estimate D2E/DX2 ! ! D75 D(19,13,14,15) -130.592 estimate D2E/DX2 ! ! D76 D(19,13,14,20) -9.4724 estimate D2E/DX2 ! ! D77 D(19,13,14,21) 108.2493 estimate D2E/DX2 ! ! D78 D(22,13,14,15) 114.0884 estimate D2E/DX2 ! ! D79 D(22,13,14,20) -124.792 estimate D2E/DX2 ! ! D80 D(22,13,14,21) -7.0703 estimate D2E/DX2 ! ! D81 D(13,14,15,3) 104.9271 estimate D2E/DX2 ! ! D82 D(13,14,15,16) -51.2882 estimate D2E/DX2 ! ! D83 D(20,14,15,3) -14.9351 estimate D2E/DX2 ! ! D84 D(20,14,15,16) -171.1503 estimate D2E/DX2 ! ! D85 D(21,14,15,3) -136.3673 estimate D2E/DX2 ! ! D86 D(21,14,15,16) 67.4174 estimate D2E/DX2 ! ! D87 D(3,15,16,11) -61.5893 estimate D2E/DX2 ! ! D88 D(3,15,16,29) 152.9822 estimate D2E/DX2 ! ! D89 D(14,15,16,11) 94.2566 estimate D2E/DX2 ! ! D90 D(14,15,16,29) -51.1719 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 -2.720830 -1.074170 -0.380245 2 6 0 -1.279765 -0.939871 -0.763760 3 6 0 -0.508228 0.116249 -0.431999 4 6 0 -1.039373 1.276248 0.371847 5 6 0 -2.572004 1.294042 0.465384 6 6 0 -3.121692 -0.109858 0.746284 7 1 0 -3.347545 -0.886834 -1.278331 8 1 0 -0.599406 1.222226 1.389861 9 1 0 -2.893202 1.997030 1.255081 10 1 0 -4.220950 -0.079498 0.850453 11 6 0 1.875803 -1.657765 0.324747 12 6 0 2.341233 -0.458735 1.244579 13 6 0 2.701246 0.886395 0.535042 14 6 0 1.776416 1.344826 -0.658892 15 6 0 0.887080 0.151810 -0.862175 16 6 0 1.691530 -0.958860 -0.976720 17 1 0 2.639156 -2.449174 0.280398 18 1 0 1.522338 -0.260717 1.959565 19 1 0 2.709753 1.682137 1.298393 20 1 0 1.218313 2.259680 -0.402127 21 1 0 2.392054 1.590864 -1.540362 22 1 0 3.731290 0.804697 0.144421 23 1 0 3.215631 -0.782495 1.831889 24 1 0 0.960174 -2.112428 0.737839 25 1 0 -2.934872 -2.117874 -0.074892 26 1 0 -2.727261 -0.480128 1.711953 27 1 0 -2.997712 1.676369 -0.482757 28 1 0 -0.685223 2.233738 -0.062984 29 1 0 2.525726 -0.988654 -1.669080 30 1 0 -0.882334 -1.764755 -1.354397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497260 0.000000 3 C 2.513043 1.349342 0.000000 4 C 2.986202 2.501714 1.507939 0.000000 5 C 2.519060 2.858504 2.540013 1.535586 0.000000 6 C 1.536117 2.522271 2.875703 2.529337 1.533622 7 H 1.111047 2.131504 3.127966 3.567866 2.897969 8 H 3.592652 3.126601 2.133231 1.110334 2.179669 9 H 3.483715 3.912069 3.474432 2.176307 1.104980 10 H 2.180447 3.463596 3.932849 3.491353 2.180347 11 C 4.686857 3.414356 3.066495 4.136291 5.340031 12 C 5.351943 4.168518 3.355734 3.898759 5.274398 13 C 5.837848 4.568433 3.439334 3.764419 5.289442 14 C 5.114138 3.817208 2.603935 2.999299 4.491696 15 C 3.840872 2.428306 1.460548 2.549194 3.877160 16 C 4.453987 2.978977 2.508289 3.777853 5.033185 17 H 5.572839 4.327378 4.122491 5.236288 6.418884 18 H 4.913338 3.966047 3.159886 3.383116 4.627471 19 H 6.317142 5.200351 3.975131 3.883192 5.361108 20 H 5.160609 4.075328 2.752478 2.581341 4.006437 21 H 5.881315 4.526586 3.437236 3.940840 5.362182 22 H 6.740569 5.383213 4.333559 4.799303 6.330402 23 H 6.341938 5.193337 4.449725 4.947242 6.298894 24 H 3.984706 2.940581 2.914057 3.951615 4.914728 25 H 1.108320 2.145136 3.317745 3.913126 3.473434 26 H 2.174907 2.904439 3.142659 2.780235 2.173872 27 H 2.766340 3.142454 2.938381 2.173830 1.107417 28 H 3.897000 3.303992 2.156678 1.109634 2.173049 29 H 5.403217 3.912000 3.457753 4.690959 5.979422 30 H 2.192247 1.089604 2.128133 3.500326 3.939902 6 7 8 9 10 6 C 0.000000 7 H 2.180314 0.000000 8 H 2.924135 4.372602 0.000000 9 H 2.179463 3.865395 2.424868 0.000000 10 H 1.104600 2.438514 3.886004 2.497720 0.000000 11 C 5.248682 5.517931 3.944043 6.080005 6.319627 12 C 5.496687 6.237831 3.390294 5.781886 6.584937 13 C 5.911324 6.559004 3.426048 5.748897 6.996373 14 C 5.299253 5.623076 3.139578 5.088614 6.346276 15 C 4.327339 4.379956 2.902946 4.709367 5.392455 16 C 5.182341 5.048607 3.950472 5.893894 6.250541 17 H 6.235128 6.380528 5.019798 7.164197 7.280205 18 H 4.802273 5.881475 2.650562 5.009063 5.852207 19 H 6.125506 7.066115 3.342217 5.611964 7.165100 20 H 5.076337 5.613853 2.755292 4.440707 6.051966 21 H 6.206658 6.257048 4.203681 5.992779 7.227581 22 H 6.939886 7.415889 4.525525 6.821959 8.032335 23 H 6.464723 7.263583 4.332298 6.736194 7.533934 24 H 4.546646 4.911564 3.738628 5.657180 5.566824 25 H 2.177466 1.770317 4.330840 4.324696 2.581712 26 H 1.106884 3.080903 2.743997 2.524397 1.770252 27 H 2.171755 2.706535 3.076494 1.770262 2.521275 28 H 3.476167 4.278200 1.772366 2.582343 4.322822 29 H 6.204804 5.887135 4.900159 6.843231 7.258943 30 H 3.488018 2.617976 4.066086 5.000399 4.341407 11 12 13 14 15 11 C 0.000000 12 C 1.581262 0.000000 13 C 2.682970 1.562827 0.000000 14 C 3.161167 2.682359 1.578274 0.000000 15 C 2.379269 2.631680 2.404793 1.501842 0.000000 16 C 1.488705 2.367786 2.590351 2.327056 1.376172 17 H 1.100456 2.231647 3.345851 4.002627 3.337718 18 H 2.179291 1.104991 2.175995 3.081987 2.921634 19 H 3.577486 2.173025 1.102716 2.194507 3.214357 20 H 4.038194 3.370811 2.227844 1.101982 2.182768 21 H 3.781367 3.458227 2.213409 1.102966 2.189923 22 H 3.088538 2.176894 1.104649 2.181418 3.086912 23 H 2.198343 1.101964 2.175224 3.577824 3.681448 24 H 1.102606 2.213326 3.473528 3.817029 2.773475 25 H 4.849124 5.686038 6.415877 5.876018 4.514266 26 H 4.949684 5.090042 5.720244 5.406891 4.482069 27 H 5.959837 6.003890 5.842782 4.788867 4.190447 28 H 4.674718 4.256591 3.693391 2.684201 2.728602 29 H 2.201240 2.967197 2.899098 2.650863 2.153350 30 H 3.230834 4.341860 4.841552 4.149961 2.654492 16 17 18 19 20 16 C 0.000000 17 H 2.167805 0.000000 18 H 3.022879 2.975942 0.000000 19 H 3.631499 4.255470 2.371030 0.000000 20 H 3.303497 4.965676 3.467336 2.334463 0.000000 21 H 2.703612 4.438258 4.053918 2.857935 1.766511 22 H 2.920225 3.434956 3.051118 1.773440 2.954783 23 H 3.200355 2.348886 1.776456 2.571953 4.270238 24 H 2.192102 1.772465 2.288553 4.215919 4.525648 25 H 4.853885 5.595157 5.239730 6.941742 6.043096 26 H 5.194599 5.892786 4.262458 5.865794 5.248184 27 H 5.401613 7.026862 5.490728 5.978937 4.256950 28 H 4.083693 5.753179 3.896965 3.699118 1.933686 29 H 1.084497 2.438534 3.834546 3.996609 3.723731 30 H 2.723395 3.942319 4.361986 5.641050 4.638493 21 22 23 24 25 21 H 0.000000 22 H 2.291311 0.000000 23 H 4.205138 2.373316 0.000000 24 H 4.577647 4.067044 2.837737 0.000000 25 H 6.654208 7.281980 6.576301 3.978938 0.000000 26 H 6.408896 6.769107 5.951788 4.148551 2.432721 27 H 5.493216 6.814149 7.071720 5.613350 3.816619 28 H 3.473552 4.646586 5.282506 4.715698 4.898733 29 H 2.586184 2.821042 3.574249 3.083355 5.799543 30 H 4.692161 5.489450 5.283046 2.809477 2.444328 26 27 28 29 30 26 H 0.000000 27 H 3.088750 0.000000 28 H 3.832152 2.415466 0.000000 29 H 6.267683 6.246445 4.824267 0.000000 30 H 3.802174 4.132301 4.206489 3.509449 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 2.689972 1.204791 -0.202285 2 6 0 1.250867 1.106977 -0.603779 3 6 0 0.506565 -0.010456 -0.469299 4 6 0 1.069180 -1.283700 0.110526 5 6 0 2.602197 -1.280513 0.199242 6 6 0 3.119061 0.062143 0.730395 7 1 0 3.316996 1.199060 -1.119472 8 1 0 0.632605 -1.426208 1.121434 9 1 0 2.943823 -2.107070 0.848146 10 1 0 4.219188 0.040397 0.827294 11 6 0 -1.916212 1.537581 0.597064 12 6 0 -2.348409 0.180422 1.283881 13 6 0 -2.678997 -1.021984 0.341885 14 6 0 -1.748724 -1.233191 -0.915467 15 6 0 -0.889391 -0.001608 -0.898749 16 6 0 -1.720945 1.091293 -0.809684 17 1 0 -2.698653 2.304891 0.697183 18 1 0 -1.521771 -0.123918 1.951003 19 1 0 -2.664854 -1.943045 0.948045 20 1 0 -1.167536 -2.165461 -0.829112 21 1 0 -2.362185 -1.330175 -1.826946 22 1 0 -3.712455 -0.896068 -0.027383 23 1 0 -3.227731 0.370600 1.920238 24 1 0 -1.009991 1.932057 1.085830 25 1 0 2.880103 2.180660 0.287513 26 1 0 2.720134 0.241152 1.747255 27 1 0 3.032762 -1.473788 -0.802572 28 1 0 0.736319 -2.154751 -0.490940 29 1 0 -2.558714 1.225773 -1.485104 30 1 0 0.830978 2.015357 -1.034796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7786546 0.6225084 0.5553747 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.083309494388 2.276725773359 -0.382263746657 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 2.363795129590 2.091882948682 -1.140977265868 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 0.957269887302 -0.019758107718 -0.886845711691 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 2.020456476439 -2.425840693999 0.208863049322 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 4.917439827428 -2.419818649459 0.376512489016 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 5.894171522179 0.117433248256 1.380246288406 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 H7 Shell 7 S 6 bf 25 - 25 6.268214241507 2.265894801029 -2.115496253340 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 H8 Shell 8 S 6 bf 26 - 26 1.195450408428 -2.695143461688 2.119203119263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.563019253556 -3.981785384030 1.602763578062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.973109655170 0.076340065688 1.563359511465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.621115218718 2.905606053558 1.128288070684 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 33 - 36 -4.437849035772 0.340949020860 2.426182992707 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 C13 Shell 13 SP 6 bf 37 - 40 -5.062570443399 -1.931270600119 0.646069012875 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 C14 Shell 14 SP 6 bf 41 - 44 -3.304610253347 -2.330393240169 -1.729980990919 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 C15 Shell 15 SP 6 bf 45 - 48 -1.680705640174 -0.003038838244 -1.698389013554 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 C16 Shell 16 SP 6 bf 49 - 52 -3.252114820799 2.062245685350 -1.530080351154 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 H17 Shell 17 S 6 bf 53 - 53 -5.099715166164 4.355611835465 1.317484048218 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 -2.875729925669 -0.234171154723 3.686861055578 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 -5.035843635960 -3.671822404857 1.791545892980 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 -2.206323671321 -4.092129123747 -1.566794997769 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 -4.463882746949 -2.513665833151 -3.452427213829 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 -7.015523710108 -1.693322390653 -0.051746131308 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 -6.099527339590 0.700332742476 3.628723405944 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 -1.908606703483 3.651059305557 2.051922252272 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 5.442605555534 4.120850453491 0.543321620006 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 5.140308256498 0.455710756173 3.301834091591 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 5.731089198566 -2.785055706959 -1.516641666937 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 1.391441365987 -4.071889658280 -0.927741402482 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 -4.835267946639 2.316375841411 -2.806438973815 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 1.570321359932 3.808473714651 -1.955480874895 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 413.1578386224 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) = 0.670316725364E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 Alpha occ. eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 Alpha occ. eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 Alpha occ. eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 Alpha occ. eigenvalues -- -0.47775 -0.47709 -0.46854 -0.46270 -0.44511 Alpha occ. eigenvalues -- -0.43571 -0.42647 -0.41597 -0.40999 -0.40594 Alpha occ. eigenvalues -- -0.39582 -0.35408 -0.28295 Alpha virt. eigenvalues -- 0.00771 0.07609 0.14191 0.14541 0.14952 Alpha virt. eigenvalues -- 0.15415 0.15570 0.16828 0.17257 0.17835 Alpha virt. eigenvalues -- 0.18261 0.18844 0.19753 0.20434 0.20690 Alpha virt. eigenvalues -- 0.21184 0.21444 0.21828 0.22395 0.22548 Alpha virt. eigenvalues -- 0.22754 0.23047 0.23203 0.23445 0.23703 Alpha virt. eigenvalues -- 0.23981 0.24057 0.24097 0.24169 0.24452 Alpha virt. eigenvalues -- 0.24578 0.25032 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09657 -1.06618 -0.96687 -0.95848 -0.93441 1 1 C 1S 0.11482 0.33563 0.28877 0.12384 0.34892 2 1PX -0.02758 -0.03626 0.03466 -0.10111 -0.01008 3 1PY -0.03108 -0.07993 -0.01793 0.04728 0.02428 4 1PZ 0.00604 0.02624 0.03285 -0.05222 -0.00152 5 2 C 1S 0.17731 0.27470 0.00898 0.38450 0.17731 6 1PX -0.03288 0.06425 0.13653 -0.07397 0.10759 7 1PY -0.06101 -0.07546 0.08815 -0.03953 0.05898 8 1PZ 0.01621 0.04126 0.02229 -0.00648 0.00883 9 3 C 1S 0.28426 0.22754 -0.30518 0.29488 -0.07486 10 1PX -0.04474 0.13600 0.06648 -0.01403 -0.00700 11 1PY 0.00600 0.00149 0.08439 0.18921 0.10027 12 1PZ 0.00160 0.03005 0.01053 -0.05456 -0.04585 13 4 C 1S 0.19612 0.29193 -0.27503 -0.16764 -0.31420 14 1PX -0.01230 0.07939 0.07917 -0.08838 -0.04588 15 1PY 0.04557 0.05859 -0.02389 0.08444 0.01988 16 1PZ -0.01794 -0.00636 0.04183 -0.03685 -0.01094 17 5 C 1S 0.13592 0.35505 0.02099 -0.31269 -0.24002 18 1PX -0.03265 -0.03728 0.09962 0.00401 0.08651 19 1PY 0.02840 0.08087 0.06708 0.00776 0.06405 20 1PZ -0.00063 0.00873 0.02635 -0.02426 0.00368 21 6 C 1S 0.11926 0.36460 0.26324 -0.17436 0.10901 22 1PX -0.02943 -0.06235 0.01143 -0.00647 0.01637 23 1PY -0.00757 -0.01356 0.05722 0.10071 0.14078 24 1PZ -0.02383 -0.06520 -0.03045 -0.00960 -0.03137 25 7 H 1S 0.04424 0.13400 0.12602 0.04811 0.15393 26 8 H 1S 0.08675 0.11054 -0.11665 -0.08256 -0.13802 27 9 H 1S 0.04905 0.13258 0.00722 -0.15243 -0.11933 28 10 H 1S 0.04119 0.13686 0.12424 -0.08428 0.05547 29 11 C 1S 0.27789 -0.16251 0.33101 0.14181 -0.32271 30 1PX 0.00867 0.00923 -0.03431 0.04211 0.00285 31 1PY -0.08867 0.04871 -0.03513 0.01812 0.00251 32 1PZ -0.04719 0.02196 0.02462 -0.05549 -0.00572 33 12 C 1S 0.27567 -0.17219 0.30433 -0.11613 -0.13006 34 1PX 0.02352 -0.00452 -0.00201 0.03843 -0.03427 35 1PY 0.00163 -0.00166 0.06645 0.09945 -0.12860 36 1PZ -0.07849 0.04430 -0.00777 0.00763 -0.01968 37 13 C 1S 0.28221 -0.17256 0.05363 -0.30953 0.23685 38 1PX 0.05824 -0.02274 -0.03748 -0.00830 0.02082 39 1PY 0.05383 -0.03391 0.07340 0.02540 -0.06707 40 1PZ -0.02775 0.01050 0.09313 0.01393 -0.08625 41 14 C 1S 0.30928 -0.14468 -0.23842 -0.22846 0.32988 42 1PX 0.01485 0.02477 -0.07575 0.06330 -0.04468 43 1PY 0.08774 -0.04412 -0.01159 0.04745 -0.00332 44 1PZ 0.05253 -0.02649 0.02092 -0.04919 0.01858 45 15 C 1S 0.38753 -0.10185 -0.25847 0.17166 0.07227 46 1PX -0.05663 0.12014 -0.08652 0.10765 -0.07193 47 1PY 0.01344 -0.01140 0.10025 0.15156 -0.09483 48 1PZ 0.06459 -0.00828 0.00123 0.02447 -0.04058 49 16 C 1S 0.32741 -0.16838 0.08149 0.19510 -0.10779 50 1PX 0.03593 0.01284 -0.07364 0.07219 0.01669 51 1PY -0.10125 0.04137 0.08733 0.00220 -0.08067 52 1PZ 0.07462 -0.04061 0.10210 0.03127 -0.10293 53 17 H 1S 0.09555 -0.06122 0.15267 0.05331 -0.14796 54 18 H 1S 0.11712 -0.06604 0.12305 -0.05044 -0.06264 55 19 H 1S 0.10468 -0.06373 0.01901 -0.15018 0.11287 56 20 H 1S 0.12043 -0.03656 -0.13427 -0.11448 0.13084 57 21 H 1S 0.11618 -0.06095 -0.09484 -0.10264 0.15566 58 22 H 1S 0.11404 -0.07395 0.03188 -0.13847 0.10877 59 23 H 1S 0.09925 -0.06661 0.14506 -0.05873 -0.06282 60 24 H 1S 0.11003 -0.05489 0.13398 0.07798 -0.14498 61 25 H 1S 0.04022 0.12321 0.13306 0.05760 0.16785 62 26 H 1S 0.05076 0.14994 0.10642 -0.07390 0.04176 63 27 H 1S 0.05599 0.14709 0.01170 -0.12895 -0.09654 64 28 H 1S 0.08742 0.09998 -0.14686 -0.09172 -0.13177 65 29 H 1S 0.11641 -0.06924 0.03871 0.05259 -0.02803 66 30 H 1S 0.06766 0.07839 0.01147 0.17913 0.08150 6 7 8 9 10 O O O O O Eigenvalues -- -0.90119 -0.80400 -0.78164 -0.75751 -0.73297 1 1 C 1S -0.00437 0.29537 0.02718 -0.20582 0.09214 2 1PX 0.10606 0.00404 0.16991 -0.07558 -0.04031 3 1PY -0.04117 0.10739 -0.06098 -0.07720 0.08737 4 1PZ 0.06310 -0.05491 0.13929 0.01233 -0.11820 5 2 C 1S -0.24530 -0.05931 -0.27531 0.16543 0.07119 6 1PX 0.02798 0.21655 -0.02897 -0.13171 0.07306 7 1PY 0.05761 0.09179 -0.07775 -0.05961 0.12015 8 1PZ -0.00394 0.03215 0.03485 -0.02148 -0.04962 9 3 C 1S -0.21203 -0.15853 0.15843 0.09230 -0.13258 10 1PX -0.12558 0.07732 -0.17692 0.06280 -0.08159 11 1PY -0.02711 -0.19634 -0.16720 0.14842 0.04759 12 1PZ -0.02483 0.08095 0.01389 -0.04611 -0.07881 13 4 C 1S -0.13502 0.28860 0.02371 -0.22346 -0.11989 14 1PX 0.06309 -0.07918 -0.20763 0.04722 0.11890 15 1PY -0.05241 -0.08381 0.07335 0.06777 -0.09260 16 1PZ 0.02690 0.00209 -0.02415 -0.03097 -0.01528 17 5 C 1S 0.15242 -0.16533 -0.29035 0.09021 0.23288 18 1PX 0.09410 -0.16653 0.02541 0.12366 0.06424 19 1PY 0.03277 -0.05430 0.13590 0.03867 -0.13189 20 1PZ 0.03763 -0.05306 0.05710 0.02627 -0.06248 21 6 C 1S 0.24913 -0.20898 0.29147 0.09725 -0.19315 22 1PX 0.03794 -0.04498 0.07883 0.01834 -0.01853 23 1PY -0.03958 0.15295 0.13462 -0.11735 -0.08111 24 1PZ 0.01208 -0.06481 0.07687 0.04340 -0.09901 25 7 H 1S 0.00362 0.15703 0.00115 -0.12253 0.08747 26 8 H 1S -0.05875 0.15149 0.04157 -0.13283 -0.08016 27 9 H 1S 0.08387 -0.09918 -0.16663 0.05540 0.15608 28 10 H 1S 0.13457 -0.12543 0.18037 0.05863 -0.10360 29 11 C 1S 0.05276 0.25112 0.00218 0.29180 -0.12720 30 1PX 0.04095 -0.02156 0.00296 0.00243 -0.00936 31 1PY 0.03580 0.08303 -0.04430 0.13800 -0.12806 32 1PZ -0.14647 0.01433 0.14093 0.12886 0.15904 33 12 C 1S -0.34742 -0.11021 0.19095 -0.09180 0.29963 34 1PX 0.04681 0.04305 0.04333 0.04691 0.04576 35 1PY 0.08962 0.13591 0.04870 0.15487 0.05023 36 1PZ -0.04941 -0.01641 0.09789 0.00767 0.16189 37 13 C 1S -0.28932 -0.14853 -0.18791 -0.07700 -0.29045 38 1PX 0.04230 0.05108 0.07323 0.05051 0.12657 39 1PY -0.01668 -0.03798 0.05953 -0.09171 0.12955 40 1PZ -0.13231 -0.10898 0.06391 -0.13635 0.04735 41 14 C 1S 0.11674 0.21123 0.01507 0.31518 0.12987 42 1PX 0.05447 0.02142 0.16299 -0.01507 0.14984 43 1PY 0.09125 -0.08745 0.01855 -0.16465 0.06616 44 1PZ -0.08455 -0.05614 -0.02511 -0.06278 -0.11726 45 15 C 1S 0.25430 -0.15952 0.17111 -0.14102 0.17847 46 1PX -0.17680 -0.09116 0.15346 0.10168 -0.06102 47 1PY 0.07294 -0.14162 -0.13608 -0.17263 -0.09144 48 1PZ -0.03745 -0.01618 0.04824 -0.00468 -0.05361 49 16 C 1S 0.36066 -0.02294 -0.21213 -0.26697 -0.13300 50 1PX 0.02283 -0.10546 0.07434 -0.02269 0.08367 51 1PY -0.07525 0.09535 -0.04737 0.12615 -0.14143 52 1PZ -0.02990 0.07560 0.03220 0.12289 -0.06273 53 17 H 1S 0.01433 0.15648 -0.01011 0.19569 -0.09892 54 18 H 1S -0.17108 -0.05576 0.13539 -0.04355 0.20456 55 19 H 1S -0.16542 -0.08271 -0.09341 -0.03360 -0.18259 56 20 H 1S 0.01740 0.15646 0.04991 0.20744 0.06207 57 21 H 1S 0.06901 0.11872 -0.03669 0.18728 0.06137 58 22 H 1S -0.13002 -0.07548 -0.13508 -0.04137 -0.20545 59 23 H 1S -0.18741 -0.06209 0.10538 -0.04491 0.17732 60 24 H 1S 0.00942 0.12102 0.02790 0.19839 -0.04763 61 25 H 1S 0.00379 0.17234 0.03388 -0.13684 0.05322 62 26 H 1S 0.10661 -0.10304 0.16877 0.05083 -0.14616 63 27 H 1S 0.06696 -0.07668 -0.16802 0.04937 0.16906 64 28 H 1S -0.05398 0.18856 0.02453 -0.11697 -0.02084 65 29 H 1S 0.16234 0.01594 -0.14840 -0.14765 -0.09230 66 30 H 1S -0.08803 -0.03549 -0.16730 0.07967 0.08362 11 12 13 14 15 O O O O O Eigenvalues -- -0.66631 -0.63169 -0.59430 -0.57719 -0.55325 1 1 C 1S -0.15922 -0.07757 0.02508 0.01344 0.05038 2 1PX -0.18072 -0.10283 -0.14904 -0.07001 0.12217 3 1PY -0.09832 0.18167 -0.11501 0.06568 -0.01053 4 1PZ 0.08200 0.06980 0.04599 0.04876 0.09887 5 2 C 1S 0.18438 0.16469 -0.02550 0.00157 -0.10829 6 1PX -0.01291 -0.07520 0.13705 0.04165 -0.08428 7 1PY -0.04127 0.35349 -0.12482 0.04170 -0.12892 8 1PZ 0.04005 -0.05694 0.15826 0.02032 0.04837 9 3 C 1S -0.07201 -0.21273 -0.04846 -0.00486 0.00255 10 1PX 0.28107 -0.16271 0.13032 -0.05103 0.01170 11 1PY 0.06980 0.10613 0.00697 -0.02507 0.12286 12 1PZ 0.08288 0.01014 0.16377 -0.00478 -0.02250 13 4 C 1S 0.10157 0.09975 -0.01633 0.02523 0.03099 14 1PX 0.00595 -0.05385 0.12512 0.05931 0.12777 15 1PY 0.03945 -0.26027 0.19272 0.03479 -0.03137 16 1PZ 0.08793 0.22498 0.12219 0.08472 0.07309 17 5 C 1S -0.13837 -0.05201 0.03169 0.01795 0.00901 18 1PX -0.12253 -0.04942 -0.12028 -0.08263 -0.14007 19 1PY 0.12256 -0.12089 0.14156 -0.01467 -0.02205 20 1PZ 0.10959 0.23416 0.03639 0.10768 -0.00547 21 6 C 1S 0.12363 0.07502 -0.03355 -0.01486 -0.02640 22 1PX -0.07733 0.04126 -0.25581 -0.10774 -0.08510 23 1PY -0.00001 -0.00949 -0.01705 -0.00095 0.11286 24 1PZ 0.14803 0.27497 -0.05654 0.09221 -0.03399 25 7 H 1S -0.18178 -0.11080 -0.07176 -0.04886 0.01517 26 8 H 1S 0.09310 0.21978 0.01925 0.03584 0.03036 27 9 H 1S -0.10654 0.11484 -0.06759 0.04243 -0.01680 28 10 H 1S 0.01702 0.07908 -0.19223 -0.07544 -0.07689 29 11 C 1S -0.14636 0.01890 0.03305 0.05274 -0.01369 30 1PX -0.11184 0.14948 0.22381 -0.19263 0.24531 31 1PY -0.11317 0.00647 -0.13983 0.07343 0.14529 32 1PZ -0.03973 0.04103 0.05887 0.17633 0.18130 33 12 C 1S 0.17473 -0.04213 -0.02972 -0.03223 -0.02070 34 1PX -0.03749 0.10669 0.26773 -0.28752 0.02608 35 1PY 0.02848 -0.04034 -0.02355 0.17121 0.02800 36 1PZ 0.09939 0.00025 -0.12184 -0.11377 0.31459 37 13 C 1S -0.17973 0.03372 0.03432 0.03710 -0.03269 38 1PX 0.04255 0.05879 0.18654 -0.28796 -0.20751 39 1PY 0.11357 -0.06816 0.03186 0.21848 -0.22799 40 1PZ -0.02826 0.02882 -0.08388 -0.18641 0.00540 41 14 C 1S 0.12699 -0.02756 0.01752 -0.03376 -0.00392 42 1PX -0.05928 0.03185 -0.06293 -0.09206 -0.20862 43 1PY -0.02519 -0.02155 0.15634 0.32093 -0.14471 44 1PZ -0.16438 0.08620 0.15366 -0.13343 -0.27414 45 15 C 1S -0.18651 0.04894 0.01180 0.16810 0.04016 46 1PX -0.23044 -0.01044 -0.20161 -0.04353 0.01941 47 1PY 0.01255 0.06561 0.01318 -0.09769 0.30056 48 1PZ -0.10986 0.04666 0.11995 -0.05881 -0.13982 49 16 C 1S 0.16218 -0.06174 -0.09474 -0.20019 0.05549 50 1PX -0.17879 0.16394 0.15458 0.04550 0.24814 51 1PY -0.00330 -0.04196 -0.16080 -0.15813 -0.05586 52 1PZ -0.15716 0.07129 0.17792 -0.02797 -0.17211 53 17 H 1S -0.07029 -0.05553 -0.15577 0.16586 -0.04403 54 18 H 1S 0.09499 0.04489 0.07624 -0.24187 0.13300 55 19 H 1S -0.15337 0.06549 -0.03261 -0.18604 0.11952 56 20 H 1S 0.04645 0.02435 -0.11317 -0.25009 -0.01052 57 21 H 1S 0.16906 -0.07221 -0.06790 0.07417 0.24690 58 22 H 1S -0.09077 -0.03440 -0.08497 0.26296 0.10241 59 23 H 1S 0.13985 -0.08125 -0.21227 0.12110 0.10723 60 24 H 1S -0.15852 0.10627 0.11806 -0.01352 0.22449 61 25 H 1S -0.12611 0.07786 -0.06139 0.05284 0.06328 62 26 H 1S 0.15983 0.19099 0.00930 0.07669 0.00024 63 27 H 1S -0.17163 -0.15983 -0.05689 -0.07807 -0.02744 64 28 H 1S -0.00076 0.11356 -0.18852 -0.06881 -0.02597 65 29 H 1S 0.22366 -0.14451 -0.21832 -0.12355 -0.02516 66 30 H 1S 0.06020 0.30167 -0.15592 0.00382 -0.11151 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53788 -0.52763 -0.50788 -0.49686 1 1 C 1S -0.07670 -0.06262 -0.00587 -0.02421 0.03461 2 1PX 0.14734 -0.18123 -0.10731 0.05919 0.22752 3 1PY -0.14104 -0.25717 0.09035 0.20454 -0.19759 4 1PZ -0.13158 -0.09639 0.41481 0.06661 0.00856 5 2 C 1S 0.07186 0.09840 -0.00069 0.01854 0.01074 6 1PX -0.11347 0.16548 -0.04234 -0.08472 -0.18665 7 1PY 0.02041 0.13112 -0.01296 -0.07497 -0.29005 8 1PZ -0.13699 -0.09497 0.08592 0.02071 -0.01291 9 3 C 1S -0.06412 -0.17294 -0.01767 0.09846 -0.05301 10 1PX 0.11571 0.03108 0.02793 0.15686 0.08977 11 1PY 0.04972 -0.10229 0.03626 -0.03089 0.37215 12 1PZ -0.04691 -0.09586 -0.08224 0.03871 -0.10618 13 4 C 1S 0.11522 0.05416 -0.01779 0.01163 -0.00086 14 1PX -0.05960 0.03219 0.17484 -0.04539 0.18027 15 1PY -0.17817 -0.09102 -0.16156 0.09118 -0.26421 16 1PZ -0.14502 -0.15406 -0.37616 -0.07240 0.19114 17 5 C 1S -0.10065 -0.04754 0.01376 -0.01361 -0.03247 18 1PX 0.01677 -0.06316 -0.13274 0.06233 -0.19145 19 1PY 0.03183 0.24792 -0.13940 -0.20618 -0.15617 20 1PZ -0.22545 -0.16141 -0.28515 -0.03468 0.07444 21 6 C 1S 0.07324 0.10215 0.01440 -0.04925 -0.00661 22 1PX 0.31674 -0.07189 -0.13510 0.22312 0.03239 23 1PY 0.04238 -0.05163 0.28821 0.06180 0.21831 24 1PZ -0.12068 -0.09827 0.16261 0.13363 -0.08941 25 7 H 1S 0.09858 -0.04603 -0.28777 -0.02777 0.10695 26 8 H 1S -0.00575 -0.07214 -0.28473 -0.03184 0.09966 27 9 H 1S -0.15761 -0.23985 -0.06961 0.10729 0.05990 28 10 H 1S 0.25275 -0.00564 -0.08479 0.14824 0.01173 29 11 C 1S 0.00622 0.03268 0.00743 -0.00505 0.01218 30 1PX 0.13230 0.01254 -0.00048 0.02187 -0.24175 31 1PY -0.20069 0.27541 -0.07525 0.19474 0.06933 32 1PZ 0.05847 0.15767 -0.04591 0.23667 0.04911 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Eigenvalues -- 0.23203 0.23445 0.23703 0.23981 0.24057 1 1 C 1S 0.00285 -0.18912 0.04764 -0.06834 -0.11612 2 1PX 0.01450 0.00675 0.00796 -0.04200 -0.02648 3 1PY -0.04425 0.01005 0.00872 0.02476 -0.06451 4 1PZ -0.01237 0.05618 -0.01137 0.05395 0.00183 5 2 C 1S -0.01842 0.27279 -0.06275 -0.10189 0.07102 6 1PX 0.01572 -0.05201 0.02030 0.07945 -0.00350 7 1PY 0.07802 -0.15997 0.01888 -0.11107 0.12326 8 1PZ -0.01088 0.00810 0.00691 0.05622 -0.02801 9 3 C 1S -0.00142 -0.22970 0.04405 -0.00546 0.06218 10 1PX 0.05297 -0.20161 0.03672 0.01167 -0.00059 11 1PY 0.07352 -0.12027 0.02918 0.01190 -0.01578 12 1PZ -0.02890 0.01849 -0.01464 -0.02123 -0.00782 13 4 C 1S 0.22838 0.05550 0.05322 0.00212 0.02672 14 1PX -0.08760 0.03111 -0.02535 0.00119 0.02750 15 1PY -0.06131 0.08212 -0.03052 0.02349 -0.02893 16 1PZ 0.16095 -0.05388 0.06082 0.03431 0.06978 17 5 C 1S -0.09625 0.01859 -0.03635 -0.10568 -0.16467 18 1PX 0.01709 0.05703 -0.00709 -0.05148 -0.05643 19 1PY 0.09390 -0.07097 0.03276 0.03648 0.06393 20 1PZ -0.10334 0.04098 -0.02558 0.06474 -0.01877 21 6 C 1S -0.00620 0.03253 -0.00330 -0.03773 0.14568 22 1PX -0.04287 -0.03844 -0.00043 0.03466 0.03132 23 1PY -0.01874 0.03767 -0.01491 -0.01622 -0.01135 24 1PZ 0.04925 -0.04464 0.01230 -0.10307 0.06386 25 7 H 1S -0.02019 0.15939 -0.04202 0.09520 0.08347 26 8 H 1S -0.29988 0.01797 -0.09513 -0.04077 -0.07819 27 9 H 1S 0.17804 -0.08736 0.05839 0.06467 0.16456 28 10 H 1S 0.03633 0.00956 0.00189 -0.00636 -0.12281 29 11 C 1S -0.00684 -0.18195 -0.07642 -0.28539 0.34815 30 1PX -0.17698 -0.17006 0.07637 0.08437 0.00786 31 1PY 0.08796 0.01485 -0.09246 -0.23840 0.11986 32 1PZ -0.05237 0.03308 -0.02016 -0.02073 0.08898 33 12 C 1S 0.12249 -0.08651 0.11706 -0.30039 -0.32817 34 1PX 0.20483 0.04490 -0.14500 -0.04302 -0.05423 35 1PY -0.02305 0.01429 -0.04224 0.12307 -0.03613 36 1PZ 0.09990 -0.12408 0.03883 -0.17755 -0.20490 37 13 C 1S 0.05952 -0.15814 -0.47919 0.11358 -0.07508 38 1PX -0.12614 0.11939 0.28775 -0.01770 0.05688 39 1PY 0.02778 -0.01923 0.15868 0.00443 0.05494 40 1PZ 0.02625 0.09760 -0.03632 0.12700 0.04614 41 14 C 1S 0.38560 0.04816 0.10387 0.18424 0.07183 42 1PX -0.00054 -0.10318 -0.07936 -0.00021 -0.02090 43 1PY -0.12856 0.18639 -0.08638 -0.11902 -0.04045 44 1PZ -0.16616 -0.01997 -0.00763 -0.07965 -0.01671 45 15 C 1S -0.07618 -0.26604 0.08026 0.08908 -0.00525 46 1PX 0.13562 0.24962 -0.06876 -0.04943 -0.04999 47 1PY 0.00542 -0.17468 0.05424 0.11813 0.02938 48 1PZ 0.04434 -0.04899 -0.00399 0.01094 -0.00131 49 16 C 1S 0.09570 0.28467 -0.09848 -0.01270 -0.13536 50 1PX 0.02084 0.16742 -0.02641 -0.15380 0.09557 51 1PY -0.08867 -0.20170 0.08045 0.13749 -0.01911 52 1PZ -0.02859 0.07761 0.02597 0.00847 -0.00508 53 17 H 1S -0.15663 -0.00179 0.15167 0.35631 -0.29314 54 18 H 1S -0.26257 0.08014 -0.01984 0.32602 0.34167 55 19 H 1S -0.00681 0.03058 0.40827 -0.12228 0.05132 56 20 H 1S -0.30395 0.14409 -0.09477 -0.18494 -0.05961 57 21 H 1S -0.36240 -0.09098 -0.12731 -0.16339 -0.07175 58 22 H 1S -0.11804 0.22389 0.49753 -0.04901 0.08877 59 23 H 1S 0.02656 0.13160 -0.19783 0.20532 0.26376 60 24 H 1S 0.14270 0.23005 0.02976 0.18135 -0.30192 61 25 H 1S 0.03508 0.09256 -0.03360 0.00339 0.12447 62 26 H 1S -0.04448 -0.00783 -0.00364 0.11330 -0.13403 63 27 H 1S -0.01004 -0.00951 0.01182 0.13529 0.11723 64 28 H 1S -0.08540 -0.02108 -0.01498 0.05393 0.00953 65 29 H 1S -0.04994 -0.03567 0.05169 -0.10956 0.17253 66 30 H 1S -0.04921 -0.10884 0.04101 0.19829 -0.15153 61 62 63 64 65 V V V V V Eigenvalues -- 0.24097 0.24169 0.24452 0.24578 0.25032 1 1 C 1S -0.24682 -0.25569 -0.28489 -0.07659 -0.07328 2 1PX -0.10585 -0.09685 -0.09013 -0.05137 0.01296 3 1PY -0.09900 -0.02182 -0.22939 0.05489 -0.03860 4 1PZ 0.01072 0.13707 0.06241 -0.10396 0.02890 5 2 C 1S 0.02095 -0.09152 0.07045 -0.13659 0.03927 6 1PX 0.03879 0.14792 0.03259 0.07628 0.04957 7 1PY 0.16527 -0.16618 0.31713 -0.23091 0.07309 8 1PZ -0.04635 0.07566 -0.08994 0.11804 -0.01399 9 3 C 1S 0.08686 0.00232 0.12664 -0.04791 0.11795 10 1PX 0.06169 -0.07341 0.14480 -0.05057 -0.08323 11 1PY 0.03673 0.01153 0.03907 0.01159 -0.01159 12 1PZ 0.02476 -0.00167 0.01274 -0.04062 -0.02817 13 4 C 1S -0.03986 -0.20339 -0.09431 -0.10506 -0.01171 14 1PX 0.06695 0.09232 -0.06369 -0.03444 0.03122 15 1PY -0.04428 0.12118 -0.02559 0.14950 -0.02385 16 1PZ -0.04937 -0.12201 0.04531 0.03087 0.01519 17 5 C 1S -0.28213 -0.08528 0.35071 0.23460 -0.02371 18 1PX -0.13683 -0.08117 0.10284 0.04040 0.00349 19 1PY 0.07701 0.00534 -0.09012 -0.17936 0.02142 20 1PZ 0.04770 0.18395 -0.07046 -0.13276 0.00225 21 6 C 1S 0.32206 -0.14335 -0.13246 0.38345 -0.03255 22 1PX 0.10805 0.04567 -0.02427 0.06910 -0.01929 23 1PY -0.00012 0.00432 0.09950 0.09985 0.00049 24 1PZ 0.10225 -0.24448 -0.01951 0.20794 -0.01937 25 7 H 1S 0.20480 0.28458 0.25250 0.01473 0.05340 26 8 H 1S 0.08410 0.25681 0.00740 0.05818 0.00285 27 9 H 1S 0.22951 -0.02651 -0.25250 -0.17915 0.02269 28 10 H 1S -0.29810 0.05094 0.10267 -0.28275 0.03242 29 11 C 1S -0.15188 0.16830 -0.02098 0.00628 -0.18660 30 1PX 0.03234 -0.01456 0.05132 -0.02301 -0.18209 31 1PY -0.06026 0.11702 -0.04043 0.00496 -0.07724 32 1PZ -0.02441 0.01042 0.00133 -0.01715 -0.13036 33 12 C 1S 0.15986 0.12890 -0.01868 0.00162 0.01848 34 1PX 0.00216 0.04770 -0.01690 0.02211 0.06686 35 1PY 0.01246 -0.05971 0.01054 -0.00059 0.02894 36 1PZ 0.09621 0.09032 -0.00583 0.00949 0.02695 37 13 C 1S 0.02692 -0.05487 -0.00484 0.00183 0.05544 38 1PX -0.01053 -0.02793 0.00439 -0.02163 -0.03879 39 1PY -0.03015 0.03367 0.01712 0.01758 0.00696 40 1PZ -0.03697 -0.04185 0.00742 0.00664 -0.00739 41 14 C 1S -0.11027 0.13298 0.05652 0.10442 -0.04963 42 1PX 0.00612 0.04958 0.00164 0.02670 0.02805 43 1PY 0.03365 -0.07077 -0.07017 -0.06156 -0.03189 44 1PZ 0.03496 -0.01316 -0.02114 -0.02174 0.03064 45 15 C 1S 0.02505 -0.06410 0.08585 -0.01845 -0.02123 46 1PX -0.01050 -0.00001 -0.02805 -0.01130 -0.20147 47 1PY -0.03008 0.01984 0.05070 0.03239 0.03432 48 1PZ -0.00495 -0.00636 0.02021 0.00119 -0.07168 49 16 C 1S 0.09384 -0.01938 -0.00162 -0.05536 -0.34990 50 1PX -0.08838 0.03347 -0.09897 0.03475 0.32946 51 1PY 0.03513 -0.05925 0.07191 -0.01143 0.02605 52 1PZ -0.02940 -0.02099 -0.04454 0.02959 0.29190 53 17 H 1S 0.15485 -0.17483 0.06533 -0.02068 0.04354 54 18 H 1S -0.15033 -0.17317 0.02567 -0.02130 -0.06263 55 19 H 1S -0.01830 0.07987 0.01143 0.01124 -0.02006 56 20 H 1S 0.08789 -0.17188 -0.08705 -0.13203 -0.00122 57 21 H 1S 0.09732 -0.07056 -0.04734 -0.06645 0.04943 58 22 H 1S -0.02924 0.00339 0.00858 -0.01521 -0.07025 59 23 H 1S -0.14185 -0.07255 -0.00064 0.00953 0.01512 60 24 H 1S 0.10644 -0.13180 -0.00908 0.01274 0.30118 61 25 H 1S 0.23641 0.12155 0.31318 0.05608 0.05478 62 26 H 1S -0.25909 0.27929 0.07481 -0.38215 0.02570 63 27 H 1S 0.26889 0.20631 -0.32451 -0.27646 0.01549 64 28 H 1S -0.03068 0.17956 0.06729 0.17884 0.00543 65 29 H 1S -0.15524 0.03855 -0.09538 0.08222 0.60444 66 30 H 1S -0.14732 0.26247 -0.30297 0.32248 -0.08010 66 V Eigenvalues -- 0.25248 1 1 C 1S -0.17879 2 1PX -0.07372 3 1PY -0.06029 4 1PZ 0.02669 5 2 C 1S -0.30363 6 1PX 0.25989 7 1PY -0.02931 8 1PZ 0.08376 9 3 C 1S 0.12180 10 1PX 0.00699 11 1PY 0.32444 12 1PZ -0.09106 13 4 C 1S 0.36307 14 1PX -0.13681 15 1PY -0.11497 16 1PZ 0.00797 17 5 C 1S 0.03212 18 1PX 0.09696 19 1PY -0.00602 20 1PZ 0.01813 21 6 C 1S -0.03306 22 1PX -0.02043 23 1PY 0.05795 24 1PZ -0.04469 25 7 H 1S 0.14754 26 8 H 1S -0.26695 27 9 H 1S -0.04411 28 10 H 1S 0.03369 29 11 C 1S 0.02805 30 1PX -0.00979 31 1PY 0.02355 32 1PZ 0.02844 33 12 C 1S -0.02748 34 1PX -0.02543 35 1PY -0.00603 36 1PZ -0.02696 37 13 C 1S -0.00073 38 1PX 0.03232 39 1PY -0.01871 40 1PZ -0.01837 41 14 C 1S -0.18897 42 1PX -0.03839 43 1PY 0.07801 44 1PZ 0.04242 45 15 C 1S -0.06181 46 1PX -0.04450 47 1PY -0.15250 48 1PZ -0.01725 49 16 C 1S 0.05811 50 1PX 0.06424 51 1PY -0.04640 52 1PZ 0.00263 53 17 H 1S -0.03498 54 18 H 1S 0.05310 55 19 H 1S -0.00895 56 20 H 1S 0.20525 57 21 H 1S 0.11823 58 22 H 1S 0.01519 59 23 H 1S 0.01292 60 24 H 1S -0.03177 61 25 H 1S 0.13335 62 26 H 1S 0.04164 63 27 H 1S -0.03292 64 28 H 1S -0.32004 65 29 H 1S 0.00105 66 30 H 1S 0.33123 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08079 2 1PX 0.03470 1.02038 3 1PY 0.03149 0.00528 1.06166 4 1PZ -0.00859 -0.04645 0.05096 1.08915 5 2 C 1S 0.23323 -0.47160 -0.05035 -0.11851 1.11406 6 1PX 0.41384 -0.64510 -0.07344 -0.20306 -0.01634 7 1PY 0.00257 -0.03472 0.09002 0.00932 0.05705 8 1PZ 0.12638 -0.22869 0.00117 0.08795 -0.02340 9 3 C 1S -0.00389 0.01580 0.01004 0.00405 0.32823 10 1PX -0.00564 0.00327 0.00160 0.02037 0.28359 11 1PY -0.00261 0.02941 0.00208 -0.01127 0.41210 12 1PZ 0.00214 0.01593 -0.03003 -0.05348 -0.04227 13 4 C 1S -0.01787 0.01482 0.01197 -0.00186 -0.00390 14 1PX -0.00638 -0.00735 0.01139 -0.01089 -0.00097 15 1PY -0.01880 0.02328 0.00721 0.00439 -0.01370 16 1PZ 0.00628 -0.01111 -0.00044 0.00022 0.00299 17 5 C 1S -0.00484 -0.00138 0.00861 0.00829 -0.02145 18 1PX -0.00089 -0.00046 0.01228 0.00885 0.01083 19 1PY -0.00458 -0.00930 0.01819 -0.00967 -0.01501 20 1PZ 0.01401 0.01119 0.00467 0.00844 -0.00394 21 6 C 1S 0.19999 0.10699 -0.33764 0.25988 0.00046 22 1PX -0.13429 0.02062 0.18003 -0.13459 0.00997 23 1PY 0.31747 0.16204 -0.37391 0.37047 0.00154 24 1PZ -0.27531 -0.13278 0.38316 -0.23294 -0.00427 25 7 H 1S 0.50187 0.47077 -0.03137 -0.69688 0.00005 26 8 H 1S 0.00083 -0.00543 0.00302 0.00600 0.01609 27 9 H 1S 0.03592 0.01733 -0.04854 0.03439 0.00881 28 10 H 1S -0.00986 0.00323 0.00952 -0.00310 0.03655 29 11 C 1S 0.00046 -0.00138 0.00024 0.00081 -0.00527 30 1PX 0.00073 -0.00238 -0.00003 0.00047 -0.00580 31 1PY 0.00021 -0.00081 -0.00030 -0.00052 -0.00323 32 1PZ 0.00014 -0.00002 -0.00176 -0.00340 -0.00235 33 12 C 1S 0.00044 -0.00020 -0.00093 -0.00156 -0.00208 34 1PX -0.00026 0.00084 -0.00040 -0.00073 0.00046 35 1PY -0.00021 0.00210 -0.00186 -0.00337 0.00083 36 1PZ -0.00083 0.00055 0.00156 0.00269 0.00241 37 13 C 1S 0.00081 -0.00113 -0.00021 -0.00035 -0.00155 38 1PX 0.00122 -0.00230 0.00034 0.00056 -0.00187 39 1PY -0.00003 0.00023 -0.00006 -0.00021 -0.00029 40 1PZ -0.00148 0.00290 -0.00040 -0.00080 0.00253 41 14 C 1S -0.00429 0.00947 0.00039 -0.00099 0.02094 42 1PX -0.00636 0.01344 -0.00003 -0.00112 0.02578 43 1PY -0.00525 0.01380 -0.00099 -0.00222 0.03003 44 1PZ -0.00048 -0.00026 0.00110 0.00251 0.00042 45 15 C 1S 0.02760 -0.05061 -0.00690 -0.01058 -0.02064 46 1PX 0.03488 -0.06313 -0.00620 -0.01287 -0.01916 47 1PY 0.00116 0.00086 0.00228 0.00076 -0.00170 48 1PZ 0.00975 -0.01771 -0.00779 -0.01698 -0.00130 49 16 C 1S 0.00250 -0.00400 -0.00193 -0.00234 -0.01315 50 1PX 0.00316 -0.00046 -0.00851 -0.01284 -0.01892 51 1PY 0.00287 0.00311 -0.01052 -0.01855 -0.01050 52 1PZ -0.00227 0.00009 0.00605 0.01078 0.01117 53 17 H 1S 0.00005 0.00004 -0.00032 -0.00058 0.00050 54 18 H 1S -0.00021 0.00010 0.00046 0.00080 0.00135 55 19 H 1S -0.00055 0.00139 -0.00017 -0.00039 0.00269 56 20 H 1S -0.00157 0.00284 0.00129 0.00200 0.00444 57 21 H 1S 0.00379 -0.00691 -0.00173 -0.00325 -0.00569 58 22 H 1S -0.00024 0.00067 -0.00034 -0.00063 0.00106 59 23 H 1S 0.00032 -0.00088 0.00023 0.00043 -0.00031 60 24 H 1S 0.00054 -0.00176 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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 0.877461 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862963 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857137 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872765 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877364 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856918 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.867821 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867718 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866794 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863268 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861440 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854448 Mulliken charges: 1 1 C -0.251975 2 C -0.186653 3 C 0.014066 4 C -0.269830 5 C -0.245666 6 C -0.248280 7 H 0.139579 8 H 0.141956 9 H 0.121838 10 H 0.122230 11 C -0.227299 12 C -0.250365 13 C -0.245683 14 C -0.259875 15 C -0.013710 16 C -0.213109 17 H 0.128203 18 H 0.130672 19 H 0.122539 20 H 0.137037 21 H 0.142863 22 H 0.127235 23 H 0.122636 24 H 0.143082 25 H 0.132179 26 H 0.132282 27 H 0.133206 28 H 0.136732 29 H 0.138560 30 H 0.145552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019783 2 C -0.041102 3 C 0.014066 4 C 0.008858 5 C 0.009378 6 C 0.006231 11 C 0.043985 12 C 0.002944 13 C 0.004091 14 C 0.020025 15 C -0.013710 16 C -0.074549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2700 Y= -0.8729 Z= 1.0449 Tot= 1.3881 N-N= 4.131578386224D+02 E-N=-7.424924207859D+02 KE=-4.349035077225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096570 -1.161532 2 O -1.066180 -1.131143 3 O -0.966870 -1.029374 4 O -0.958477 -1.017591 5 O -0.934410 -0.999520 6 O -0.901188 -0.959226 7 O -0.804000 -0.855845 8 O -0.781642 -0.832467 9 O -0.757510 -0.813230 10 O -0.732967 -0.789991 11 O -0.666306 -0.721172 12 O -0.631686 -0.680791 13 O -0.594302 -0.633494 14 O -0.577187 -0.625190 15 O -0.553247 -0.580148 16 O -0.548535 -0.596551 17 O -0.537875 -0.580159 18 O -0.527631 -0.573564 19 O -0.507878 -0.546068 20 O -0.496863 -0.517153 21 O -0.477746 -0.526506 22 O -0.477089 -0.515534 23 O -0.468535 -0.483755 24 O -0.462699 -0.501893 25 O -0.445107 -0.508435 26 O -0.435711 -0.472851 27 O -0.426468 -0.455667 28 O -0.415968 -0.482825 29 O -0.409992 -0.470450 30 O -0.405936 -0.446080 31 O -0.395823 -0.448420 32 O -0.354077 -0.425738 33 O -0.282946 -0.362812 34 V 0.007712 -0.330748 35 V 0.076094 -0.290248 36 V 0.141911 -0.229169 37 V 0.145410 -0.234306 38 V 0.149520 -0.223352 39 V 0.154152 -0.215229 40 V 0.155696 -0.213658 41 V 0.168283 -0.224220 42 V 0.172567 -0.228501 43 V 0.178348 -0.230889 44 V 0.182608 -0.237351 45 V 0.188438 -0.217431 46 V 0.197529 -0.234341 47 V 0.204340 -0.260567 48 V 0.206897 -0.270708 49 V 0.211843 -0.255776 50 V 0.214443 -0.263315 51 V 0.218285 -0.253918 52 V 0.223946 -0.252084 53 V 0.225479 -0.249583 54 V 0.227542 -0.250515 55 V 0.230471 -0.238513 56 V 0.232032 -0.267985 57 V 0.234446 -0.235718 58 V 0.237026 -0.267256 59 V 0.239810 -0.259284 60 V 0.240570 -0.276964 61 V 0.240974 -0.272812 62 V 0.241693 -0.261239 63 V 0.244525 -0.254356 64 V 0.245782 -0.259633 65 V 0.250318 -0.250402 66 V 0.252477 -0.245675 Total kinetic energy from orbitals=-4.349035077225D+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 -0.000055366 0.000018244 -0.000013600 2 6 -0.000032458 -0.000013422 0.000045194 3 6 -0.000007935 -0.000041219 0.000093552 4 6 -0.000008225 -0.000068333 0.000169375 5 6 0.000025973 0.000037777 -0.000072446 6 6 -0.000138102 0.000083714 -0.000113199 7 1 0.000005429 -0.000005727 0.000002641 8 1 -0.000037659 -0.000017664 -0.000028401 9 1 0.000003290 0.000000886 -0.000021242 10 1 0.000019212 0.000012505 -0.000028152 11 6 0.000101800 0.000004136 -0.000011388 12 6 0.000131239 0.000015720 -0.000037454 13 6 0.000036792 0.000026984 -0.000055761 14 6 -0.000045075 -0.000002315 0.000002575 15 6 -0.000015074 -0.000032573 0.000049016 16 6 0.000008156 -0.000001403 0.000009168 17 1 0.000007574 0.000003285 -0.000004904 18 1 0.000019330 -0.000001268 -0.000001808 19 1 0.000004110 0.000001820 -0.000004955 20 1 -0.000004659 -0.000003980 0.000003830 21 1 -0.000011505 0.000000836 0.000000894 22 1 -0.000003686 0.000005754 -0.000008056 23 1 0.000010218 0.000005667 -0.000012525 24 1 0.000014566 0.000000223 0.000001938 25 1 -0.000005601 0.000007228 0.000001917 26 1 -0.000037011 0.000019977 -0.000031971 27 1 0.000029463 -0.000009837 0.000014963 28 1 -0.000007075 -0.000049749 0.000049290 29 1 -0.000004433 0.000002616 -0.000000652 30 1 -0.000003286 0.000000116 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169375 RMS 0.000041134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392533 RMS 0.000092180 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 --- 0.00323 0.00521 0.00522 0.00576 0.01217 Eigenvalues --- 0.01288 0.01290 0.01575 0.01717 0.01789 Eigenvalues --- 0.02451 0.02652 0.02921 0.03035 0.03618 Eigenvalues --- 0.04082 0.04200 0.04721 0.04864 0.04956 Eigenvalues --- 0.05111 0.05239 0.05272 0.05732 0.05917 Eigenvalues --- 0.06068 0.06765 0.07252 0.07418 0.07510 Eigenvalues --- 0.07912 0.07939 0.07957 0.08055 0.08980 Eigenvalues --- 0.09014 0.09465 0.09475 0.09512 0.10936 Eigenvalues --- 0.11839 0.12193 0.12528 0.13576 0.15999 Eigenvalues --- 0.16538 0.18676 0.19114 0.19487 0.22109 Eigenvalues --- 0.22551 0.23178 0.24542 0.24841 0.25000 Eigenvalues --- 0.26003 0.28004 0.28114 0.28297 0.31036 Eigenvalues --- 0.31239 0.32085 0.32489 0.32565 0.32639 Eigenvalues --- 0.32647 0.32779 0.32875 0.32932 0.33136 Eigenvalues --- 0.33137 0.33173 0.33179 0.33356 0.33384 Eigenvalues --- 0.33396 0.33464 0.33466 0.33632 0.34858 Eigenvalues --- 0.35456 0.36896 0.45799 0.53130 RFO step: Lambda=-6.27101476D-05 EMin= 3.22565519D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02184625 RMS(Int)= 0.00012498 Iteration 2 RMS(Cart)= 0.00022252 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82941 0.00009 0.00000 0.00044 0.00045 2.82986 R2 2.90284 -0.00005 0.00000 0.00009 0.00009 2.90293 R3 2.09957 -0.00001 0.00000 -0.00002 -0.00002 2.09956 R4 2.09442 -0.00001 0.00000 -0.00002 -0.00002 2.09440 R5 2.54989 0.00010 0.00000 0.00011 0.00011 2.55000 R6 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R7 2.84959 0.00005 0.00000 -0.00015 -0.00015 2.84945 R8 2.76004 0.00026 0.00000 0.00070 0.00070 2.76074 R9 2.90184 0.00001 0.00000 -0.00017 -0.00017 2.90167 R10 2.09823 -0.00004 0.00000 -0.00012 -0.00012 2.09810 R11 2.09690 -0.00006 0.00000 -0.00020 -0.00020 2.09671 R12 2.89813 -0.00008 0.00000 -0.00005 -0.00006 2.89807 R13 2.08811 -0.00002 0.00000 -0.00005 -0.00005 2.08806 R14 2.09271 -0.00003 0.00000 -0.00008 -0.00008 2.09263 R15 2.08739 -0.00002 0.00000 -0.00006 -0.00006 2.08733 R16 2.09171 -0.00005 0.00000 -0.00015 -0.00015 2.09156 R17 2.98815 0.00006 0.00000 0.00008 0.00008 2.98823 R18 2.81324 0.00003 0.00000 -0.00007 -0.00007 2.81317 R19 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 R20 2.08362 -0.00001 0.00000 -0.00003 -0.00003 2.08359 R21 2.95331 -0.00006 0.00000 -0.00010 -0.00011 2.95321 R22 2.08813 -0.00002 0.00000 -0.00005 -0.00005 2.08808 R23 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R24 2.98251 -0.00007 0.00000 -0.00008 -0.00008 2.98243 R25 2.08383 0.00000 0.00000 -0.00001 -0.00001 2.08382 R26 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 R27 2.83807 0.00003 0.00000 0.00012 0.00012 2.83819 R28 2.08244 0.00000 0.00000 0.00000 0.00000 2.08244 R29 2.08430 -0.00001 0.00000 -0.00002 -0.00002 2.08428 R30 2.60059 0.00011 0.00000 0.00024 0.00024 2.60083 R31 2.04940 0.00000 0.00000 -0.00001 -0.00001 2.04939 A1 1.96352 0.00004 0.00000 0.00142 0.00141 1.96493 A2 1.89730 -0.00005 0.00000 -0.00102 -0.00102 1.89628 A3 1.91868 0.00003 0.00000 0.00042 0.00042 1.91911 A4 1.91744 -0.00002 0.00000 -0.00111 -0.00111 1.91634 A5 1.91635 0.00000 0.00000 0.00044 0.00044 1.91679 A6 1.84684 0.00000 0.00000 -0.00029 -0.00029 1.84655 A7 2.16223 0.00003 0.00000 0.00049 0.00048 2.16272 A8 2.00645 -0.00002 0.00000 -0.00032 -0.00033 2.00612 A9 2.11444 -0.00001 0.00000 -0.00026 -0.00027 2.11416 A10 2.13147 -0.00010 0.00000 -0.00071 -0.00074 2.13074 A11 2.08620 0.00011 0.00000 0.00058 0.00054 2.08674 A12 2.06551 -0.00001 0.00000 0.00010 0.00006 2.06557 A13 1.97462 0.00002 0.00000 -0.00038 -0.00039 1.97424 A14 1.88783 0.00000 0.00000 0.00088 0.00088 1.88871 A15 1.92034 0.00000 0.00000 -0.00061 -0.00062 1.91973 A16 1.91793 0.00010 0.00000 0.00127 0.00127 1.91920 A17 1.90966 -0.00012 0.00000 -0.00117 -0.00117 1.90849 A18 1.84918 0.00000 0.00000 0.00009 0.00009 1.84927 A19 1.93723 0.00008 0.00000 0.00044 0.00044 1.93766 A20 1.91881 0.00000 0.00000 0.00005 0.00006 1.91886 A21 1.91296 -0.00006 0.00000 -0.00041 -0.00041 1.91254 A22 1.92549 -0.00003 0.00000 -0.00006 -0.00006 1.92542 A23 1.91248 -0.00001 0.00000 0.00004 0.00004 1.91252 A24 1.85511 0.00001 0.00000 -0.00009 -0.00009 1.85502 A25 1.92496 -0.00001 0.00000 0.00081 0.00080 1.92576 A26 1.92422 0.00001 0.00000 -0.00014 -0.00014 1.92408 A27 1.91433 -0.00001 0.00000 -0.00016 -0.00016 1.91417 A28 1.92709 0.00002 0.00000 -0.00011 -0.00011 1.92698 A29 1.91590 -0.00003 0.00000 -0.00033 -0.00032 1.91557 A30 1.85620 0.00000 0.00000 -0.00011 -0.00012 1.85608 A31 1.76093 -0.00001 0.00000 0.00002 0.00002 1.76095 A32 1.94399 -0.00005 0.00000 -0.00060 -0.00060 1.94339 A33 1.91683 0.00005 0.00000 0.00055 0.00056 1.91739 A34 1.96954 0.00002 0.00000 -0.00045 -0.00045 1.96909 A35 2.00240 -0.00001 0.00000 0.00047 0.00047 2.00287 A36 1.86982 0.00000 0.00000 0.00000 0.00000 1.86982 A37 2.04469 -0.00005 0.00000 0.00038 0.00037 2.04506 A38 1.86936 0.00001 0.00000 -0.00013 -0.00012 1.86924 A39 1.89737 0.00003 0.00000 0.00003 0.00003 1.89741 A40 1.88625 0.00004 0.00000 -0.00021 -0.00021 1.88604 A41 1.88816 -0.00002 0.00000 -0.00006 -0.00006 1.88810 A42 1.87113 -0.00001 0.00000 -0.00004 -0.00005 1.87108 A43 2.04707 0.00003 0.00000 0.00060 0.00060 2.04767 A44 1.88451 0.00003 0.00000 -0.00002 -0.00002 1.88448 A45 1.88777 -0.00004 0.00000 -0.00014 -0.00014 1.88763 A46 1.89504 0.00001 0.00000 0.00000 0.00000 1.89503 A47 1.87589 -0.00003 0.00000 -0.00036 -0.00036 1.87552 A48 1.86603 0.00000 0.00000 -0.00013 -0.00013 1.86590 A49 1.79123 0.00019 0.00000 0.00152 0.00152 1.79275 A50 1.94083 0.00009 0.00000 0.00065 0.00064 1.94147 A51 1.92015 -0.00020 0.00000 -0.00119 -0.00119 1.91896 A52 1.97263 -0.00011 0.00000 0.00005 0.00004 1.97268 A53 1.98182 -0.00001 0.00000 -0.00073 -0.00073 1.98109 A54 1.85845 0.00003 0.00000 -0.00027 -0.00027 1.85818 A55 2.14741 -0.00011 0.00000 0.00090 0.00087 2.14828 A56 2.16918 0.00039 0.00000 0.00368 0.00365 2.17283 A57 1.88202 -0.00022 0.00000 0.00040 0.00038 1.88240 A58 1.95896 0.00016 0.00000 0.00122 0.00122 1.96018 A59 2.03757 -0.00016 0.00000 -0.00175 -0.00175 2.03582 A60 2.12346 -0.00002 0.00000 -0.00090 -0.00090 2.12255 D1 -0.28587 -0.00002 0.00000 0.00241 0.00241 -0.28346 D2 2.86814 0.00011 0.00000 0.01079 0.01079 2.87893 D3 1.84178 -0.00006 0.00000 0.00123 0.00123 1.84301 D4 -1.28738 0.00007 0.00000 0.00960 0.00960 -1.27778 D5 -2.42735 -0.00006 0.00000 0.00055 0.00055 -2.42680 D6 0.72667 0.00006 0.00000 0.00892 0.00892 0.73559 D7 0.79516 -0.00010 0.00000 -0.00622 -0.00622 0.78895 D8 2.92785 -0.00006 0.00000 -0.00591 -0.00591 2.92194 D9 -1.31702 -0.00005 0.00000 -0.00623 -0.00623 -1.32324 D10 -1.32103 -0.00004 0.00000 -0.00509 -0.00509 -1.32612 D11 0.81166 0.00000 0.00000 -0.00479 -0.00479 0.80687 D12 2.84998 0.00000 0.00000 -0.00510 -0.00510 2.84488 D13 2.93795 -0.00003 0.00000 -0.00437 -0.00437 2.93359 D14 -1.21254 0.00001 0.00000 -0.00406 -0.00406 -1.21660 D15 0.82577 0.00001 0.00000 -0.00438 -0.00437 0.82140 D16 0.00163 0.00012 0.00000 0.00540 0.00540 0.00703 D17 -3.13675 0.00035 0.00000 0.02051 0.02051 -3.11624 D18 3.13006 -0.00001 0.00000 -0.00347 -0.00347 3.12659 D19 -0.00831 0.00022 0.00000 0.01164 0.01164 0.00332 D20 -0.24462 -0.00012 0.00000 -0.00892 -0.00892 -0.25353 D21 1.88427 0.00003 0.00000 -0.00693 -0.00693 1.87733 D22 -2.38647 0.00003 0.00000 -0.00667 -0.00667 -2.39314 D23 2.89379 -0.00034 0.00000 -0.02385 -0.02385 2.86994 D24 -1.26051 -0.00020 0.00000 -0.02187 -0.02187 -1.28237 D25 0.75194 -0.00020 0.00000 -0.02161 -0.02160 0.73034 D26 3.03034 -0.00027 0.00000 -0.02164 -0.02165 3.00869 D27 -0.59451 -0.00015 0.00000 -0.00809 -0.00809 -0.60260 D28 -0.10816 -0.00005 0.00000 -0.00709 -0.00710 -0.11526 D29 2.55018 0.00007 0.00000 0.00645 0.00646 2.55664 D30 0.76202 0.00006 0.00000 0.00506 0.00506 0.76707 D31 2.89724 0.00008 0.00000 0.00531 0.00531 2.90256 D32 -1.35290 0.00006 0.00000 0.00499 0.00500 -1.34791 D33 -1.34993 -0.00003 0.00000 0.00328 0.00328 -1.34664 D34 0.78530 -0.00001 0.00000 0.00354 0.00354 0.78884 D35 2.81834 -0.00003 0.00000 0.00322 0.00322 2.82156 D36 2.90979 -0.00002 0.00000 0.00313 0.00313 2.91292 D37 -1.23816 0.00000 0.00000 0.00338 0.00338 -1.23478 D38 0.79487 -0.00002 0.00000 0.00307 0.00307 0.79794 D39 -1.04875 0.00006 0.00000 0.00253 0.00253 -1.04622 D40 3.10344 0.00003 0.00000 0.00224 0.00224 3.10568 D41 1.06249 0.00003 0.00000 0.00264 0.00264 1.06513 D42 3.10309 0.00002 0.00000 0.00220 0.00221 3.10530 D43 0.97210 -0.00001 0.00000 0.00192 0.00192 0.97401 D44 -1.06885 -0.00001 0.00000 0.00232 0.00232 -1.06654 D45 1.06645 0.00003 0.00000 0.00232 0.00232 1.06877 D46 -1.06454 0.00000 0.00000 0.00203 0.00203 -1.06251 D47 -3.10549 0.00000 0.00000 0.00243 0.00243 -3.10306 D48 -0.18586 -0.00003 0.00000 0.00400 0.00400 -0.18186 D49 1.93489 -0.00001 0.00000 0.00388 0.00388 1.93877 D50 -2.33184 0.00000 0.00000 0.00377 0.00377 -2.32807 D51 1.90850 -0.00003 0.00000 0.00322 0.00322 1.91171 D52 -2.25394 -0.00002 0.00000 0.00309 0.00309 -2.25084 D53 -0.23749 0.00000 0.00000 0.00299 0.00299 -0.23450 D54 -2.30613 -0.00003 0.00000 0.00320 0.00320 -2.30293 D55 -0.18538 -0.00001 0.00000 0.00308 0.00308 -0.18230 D56 1.83107 0.00000 0.00000 0.00298 0.00298 1.83405 D57 -0.90718 -0.00006 0.00000 -0.00301 -0.00301 -0.91019 D58 1.66301 -0.00009 0.00000 -0.00551 -0.00551 1.65749 D59 -2.98316 -0.00001 0.00000 -0.00211 -0.00211 -2.98527 D60 -0.41298 -0.00004 0.00000 -0.00461 -0.00461 -0.41759 D61 1.15167 -0.00001 0.00000 -0.00211 -0.00212 1.14955 D62 -2.56133 -0.00004 0.00000 -0.00462 -0.00462 -2.56596 D63 0.70649 -0.00005 0.00000 -0.00278 -0.00277 0.70372 D64 2.85277 0.00001 0.00000 -0.00237 -0.00237 2.85040 D65 -1.41695 0.00001 0.00000 -0.00260 -0.00260 -1.41955 D66 -1.40544 -0.00005 0.00000 -0.00270 -0.00270 -1.40814 D67 0.74084 0.00001 0.00000 -0.00229 -0.00229 0.73855 D68 2.75430 0.00001 0.00000 -0.00253 -0.00252 2.75178 D69 2.85719 -0.00005 0.00000 -0.00251 -0.00251 2.85468 D70 -1.27971 0.00000 0.00000 -0.00210 -0.00210 -1.28181 D71 0.73375 0.00000 0.00000 -0.00233 -0.00233 0.73142 D72 -0.13837 0.00007 0.00000 -0.00130 -0.00130 -0.13967 D73 1.97556 0.00010 0.00000 -0.00003 -0.00003 1.97553 D74 -2.25299 0.00007 0.00000 -0.00072 -0.00072 -2.25371 D75 -2.27926 0.00000 0.00000 -0.00170 -0.00170 -2.28096 D76 -0.16532 0.00003 0.00000 -0.00044 -0.00043 -0.16576 D77 1.88931 0.00000 0.00000 -0.00112 -0.00113 1.88818 D78 1.99122 0.00001 0.00000 -0.00136 -0.00136 1.98986 D79 -2.17803 0.00004 0.00000 -0.00009 -0.00009 -2.17812 D80 -0.12340 0.00001 0.00000 -0.00078 -0.00078 -0.12418 D81 1.83132 0.00036 0.00000 0.01644 0.01643 1.84775 D82 -0.89515 0.00011 0.00000 0.00401 0.00401 -0.89113 D83 -0.26067 0.00019 0.00000 0.01470 0.01469 -0.24597 D84 -2.98714 -0.00006 0.00000 0.00228 0.00228 -2.98486 D85 -2.38006 0.00024 0.00000 0.01559 0.01558 -2.36448 D86 1.17666 -0.00001 0.00000 0.00316 0.00317 1.17982 D87 -1.07494 -0.00024 0.00000 -0.01396 -0.01397 -1.08890 D88 2.67004 -0.00016 0.00000 -0.01105 -0.01106 2.65898 D89 1.64509 -0.00013 0.00000 -0.00218 -0.00218 1.64291 D90 -0.89312 -0.00006 0.00000 0.00073 0.00073 -0.89239 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.088464 0.001800 NO RMS Displacement 0.021797 0.001200 NO Predicted change in Energy=-3.154135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734920 -1.069646 -0.389016 2 6 0 -1.287708 -0.945401 -0.753209 3 6 0 -0.512737 0.104977 -0.411144 4 6 0 -1.044980 1.265108 0.391639 5 6 0 -2.578600 1.297553 0.460223 6 6 0 -3.146887 -0.101098 0.729910 7 1 0 -3.347229 -0.878846 -1.296251 8 1 0 -0.621010 1.201985 1.415827 9 1 0 -2.905907 2.002657 1.245478 10 1 0 -4.247496 -0.060056 0.813819 11 6 0 1.897695 -1.659194 0.332554 12 6 0 2.374550 -0.456766 1.242111 13 6 0 2.714151 0.889581 0.524984 14 6 0 1.767223 1.341283 -0.654044 15 6 0 0.881881 0.143122 -0.844587 16 6 0 1.690503 -0.963798 -0.967301 17 1 0 2.663168 -2.447879 0.277414 18 1 0 1.568394 -0.262147 1.972307 19 1 0 2.730743 1.686323 1.287154 20 1 0 1.207628 2.253047 -0.389651 21 1 0 2.368022 1.590477 -1.544804 22 1 0 3.737984 0.813639 0.117253 23 1 0 3.261544 -0.775470 1.813069 24 1 0 0.990592 -2.116363 0.761343 25 1 0 -2.960689 -2.111616 -0.086227 26 1 0 -2.774074 -0.475206 1.702575 27 1 0 -2.984650 1.685400 -0.494226 28 1 0 -0.675688 2.221363 -0.032926 29 1 0 2.516469 -0.989375 -1.669618 30 1 0 -0.890625 -1.769158 -1.345642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497497 0.000000 3 C 2.513629 1.349401 0.000000 4 C 2.986034 2.501188 1.507861 0.000000 5 C 2.519777 2.858262 2.539549 1.535496 0.000000 6 C 1.536163 2.523695 2.878058 2.529617 1.533593 7 H 1.111037 2.130951 3.128205 3.570134 2.900466 8 H 3.589761 3.124175 2.133769 1.110269 2.180475 9 H 3.484229 3.912079 3.474600 2.176251 1.104956 10 H 2.180360 3.464067 3.933980 3.491476 2.180217 11 C 4.725395 3.440229 3.078241 4.149020 5.366178 12 C 5.398415 4.199071 3.374201 3.921905 5.312502 13 C 5.862282 4.584301 3.450325 3.780194 5.308846 14 C 5.113914 3.817246 2.604932 3.001291 4.486612 15 C 3.841823 2.429064 1.460920 2.549491 3.874296 16 C 4.464302 2.985953 2.511146 3.781218 5.037537 17 H 5.610972 4.350752 4.132500 5.248779 6.444983 18 H 4.974577 4.006569 3.185392 3.414783 4.681519 19 H 6.346525 5.218908 3.988111 3.903262 5.387400 20 H 5.155965 4.072952 2.752148 2.580829 3.996345 21 H 5.869593 4.519033 3.433754 3.937545 5.345560 22 H 6.760293 5.395323 4.341662 4.812054 6.344371 23 H 6.394787 5.225931 4.468502 4.972985 6.343099 24 H 4.037126 2.975849 2.927299 3.964162 4.948195 25 H 1.108311 2.145644 3.318333 3.911593 3.473764 26 H 2.174775 2.908821 3.149296 2.781548 2.173550 27 H 2.768341 3.141305 2.935131 2.173412 1.107373 28 H 3.898459 3.304810 2.156082 1.109529 2.172026 29 H 5.405874 3.913247 3.457955 4.692056 5.977123 30 H 2.192231 1.089600 2.128020 3.499820 3.938925 6 7 8 9 10 6 C 0.000000 7 H 2.179531 0.000000 8 H 2.923793 4.372356 0.000000 9 H 2.179373 3.867585 2.427107 0.000000 10 H 1.104566 2.435836 3.886716 2.498194 0.000000 11 C 5.294654 5.547177 3.962789 6.108778 6.368064 12 C 5.556538 6.273770 3.428558 5.825117 6.647729 13 C 5.947706 6.571496 3.466193 5.774348 7.032053 14 C 5.305118 5.612399 3.163452 5.087607 6.347852 15 C 4.332397 4.374219 2.913648 4.708883 5.394637 16 C 5.198569 5.049175 3.963963 5.901121 6.264900 17 H 6.282426 6.408054 5.040170 7.194373 7.331215 18 H 4.878869 5.935246 2.691996 5.067246 5.933592 19 H 6.168625 7.084900 3.389009 5.645673 7.209002 20 H 5.075157 5.601553 2.776400 4.433679 6.046252 21 H 6.200805 6.230845 4.224994 5.980794 7.214738 22 H 6.972341 7.420428 4.564858 6.843094 8.063277 23 H 6.534218 7.304413 4.375197 6.788048 7.608943 24 H 4.602284 4.958007 3.746604 5.690643 5.627497 25 H 2.177827 1.770111 4.325531 4.324775 2.583574 26 H 1.106807 3.079674 2.744245 2.523117 1.770087 27 H 2.171728 2.711100 3.077140 1.770148 2.520392 28 H 3.475999 4.283038 1.772288 2.579927 4.321997 29 H 6.214529 5.876613 4.915872 6.844867 7.265144 30 H 3.490138 2.613427 4.065230 5.000186 4.341992 11 12 13 14 15 11 C 0.000000 12 C 1.581302 0.000000 13 C 2.683260 1.562770 0.000000 14 C 3.161212 2.682766 1.578232 0.000000 15 C 2.380311 2.634812 2.406271 1.501908 0.000000 16 C 1.488666 2.367806 2.590326 2.327534 1.376299 17 H 1.100461 2.231249 3.347019 4.003509 3.338436 18 H 2.179213 1.104966 2.175771 3.083544 2.927530 19 H 3.577389 2.172955 1.102713 2.194464 3.216221 20 H 4.037747 3.371564 2.228275 1.101982 2.182856 21 H 3.782333 3.458055 2.212484 1.102955 2.189464 22 H 3.089971 2.176738 1.104648 2.181102 3.087402 23 H 2.198404 1.101964 2.175132 3.577749 3.683713 24 H 1.102588 2.213761 3.473071 3.815992 2.774185 25 H 4.897342 5.741758 6.448611 5.882014 4.519326 26 H 5.010411 5.169207 5.776675 5.429242 4.498486 27 H 5.975547 6.027003 5.843668 4.766997 4.177492 28 H 4.670610 4.254650 3.684551 2.669859 2.721011 29 H 2.200052 2.963440 2.895830 2.650420 2.152929 30 H 3.256249 4.368089 4.854127 4.149375 2.655118 16 17 18 19 20 16 C 0.000000 17 H 2.167462 0.000000 18 H 3.024652 2.974662 0.000000 19 H 3.631502 4.256262 2.370026 0.000000 20 H 3.303777 4.966113 3.469178 2.335108 0.000000 21 H 2.704970 4.440260 4.054836 2.856701 1.766322 22 H 2.920226 3.437788 3.050518 1.773353 2.954920 23 H 3.199078 2.348030 1.776405 2.572695 4.271120 24 H 2.192372 1.772456 2.288756 4.214857 4.523675 25 H 4.871075 5.645625 5.307607 6.978748 6.042948 26 H 5.224884 5.957023 4.356051 5.928557 5.260677 27 H 5.394359 7.041113 5.532354 5.986571 4.231826 28 H 4.076416 5.748573 3.901882 3.692242 1.917064 29 H 1.084492 2.437147 3.832926 3.993466 3.723531 30 H 2.730195 3.965402 4.396207 5.655640 4.636240 21 22 23 24 25 21 H 0.000000 22 H 2.289696 0.000000 23 H 4.203736 2.372352 0.000000 24 H 4.577804 4.067915 2.839251 0.000000 25 H 6.650422 7.312370 6.641446 4.041166 0.000000 26 H 6.422902 6.825047 6.044093 4.213316 2.431559 27 H 5.455624 6.806444 7.098904 5.642022 3.818948 28 H 3.456583 4.635163 5.281146 4.714151 4.898855 29 H 2.587131 2.817067 3.567913 3.083501 5.810836 30 H 4.684613 5.498629 5.310874 2.845859 2.447156 26 27 28 29 30 26 H 0.000000 27 H 3.088445 0.000000 28 H 3.832319 2.414821 0.000000 29 H 6.294911 6.228827 4.814298 0.000000 30 H 3.809635 4.128417 4.206386 3.510173 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 2.702734 1.205194 -0.203023 2 6 0 1.258613 1.112929 -0.588378 3 6 0 0.511672 -0.002092 -0.448055 4 6 0 1.075124 -1.276151 0.128958 5 6 0 2.609183 -1.281162 0.195171 6 6 0 3.141521 0.058039 0.719636 7 1 0 3.318249 1.200618 -1.127968 8 1 0 0.651385 -1.413717 1.145924 9 1 0 2.955956 -2.110184 0.838131 10 1 0 4.242963 0.030604 0.797978 11 6 0 -1.942371 1.532208 0.600353 12 6 0 -2.386404 0.170930 1.271378 13 6 0 -2.692240 -1.028566 0.317479 14 6 0 -1.735921 -1.230803 -0.921621 15 6 0 -0.882218 0.004353 -0.885451 16 6 0 -1.719433 1.093734 -0.804697 17 1 0 -2.728099 2.297571 0.689043 18 1 0 -1.574252 -0.134039 1.955741 19 1 0 -2.686916 -1.952232 0.919798 20 1 0 -1.152463 -2.160947 -0.827950 21 1 0 -2.331565 -1.327034 -1.844908 22 1 0 -3.718381 -0.905211 -0.072476 23 1 0 -3.280390 0.356049 1.888504 24 1 0 -1.046689 1.925776 1.108838 25 1 0 2.901959 2.179018 0.287211 26 1 0 2.760785 0.236839 1.743400 27 1 0 3.023532 -1.475960 -0.813116 28 1 0 0.729999 -2.147020 -0.465626 29 1 0 -2.546965 1.226965 -1.492855 30 1 0 0.839338 2.021217 -1.020177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7889972 0.6174057 0.5505674 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 412.7381628286 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001771 0.001493 -0.000634 Ang= -0.28 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) = 0.669969711223E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108446 0.000005308 0.000155838 2 6 -0.000005970 0.000165255 -0.000098800 3 6 0.000242127 0.000151799 -0.000494652 4 6 0.000047275 -0.000141571 0.000291010 5 6 -0.000021439 -0.000014584 -0.000034983 6 6 0.000020017 -0.000001203 -0.000064793 7 1 0.000020173 -0.000030395 -0.000077221 8 1 -0.000086206 -0.000069702 -0.000059583 9 1 -0.000002030 0.000002185 0.000005375 10 1 -0.000004117 0.000009007 -0.000029669 11 6 0.000003818 0.000045207 -0.000135116 12 6 -0.000103837 0.000065235 -0.000087548 13 6 -0.000050559 0.000015730 -0.000080855 14 6 0.000196690 -0.000252244 -0.000053497 15 6 -0.000412622 -0.000305939 0.000226462 16 6 -0.000115496 0.000146067 0.000307970 17 1 -0.000003155 -0.000050682 0.000009526 18 1 0.000003407 0.000003400 0.000002404 19 1 -0.000009540 0.000009124 0.000000702 20 1 -0.000089612 -0.000020302 0.000098350 21 1 -0.000004683 0.000049185 -0.000072064 22 1 0.000019622 0.000002592 -0.000002083 23 1 0.000008503 -0.000004241 -0.000024309 24 1 -0.000028916 0.000074840 -0.000040521 25 1 0.000023546 0.000034079 0.000053401 26 1 -0.000011362 -0.000003503 0.000015050 27 1 -0.000000600 -0.000009158 -0.000016425 28 1 0.000113885 0.000133191 0.000083218 29 1 0.000087718 0.000087256 -0.000038922 30 1 0.000054916 -0.000095935 0.000161734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494652 RMS 0.000119035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512333 RMS 0.000070460 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= -3.47D-05 DEPred=-3.15D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 5.0454D-01 2.1249D-01 Trust test= 1.10D+00 RLast= 7.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00323 0.00374 0.00523 0.00573 0.01112 Eigenvalues --- 0.01276 0.01446 0.01605 0.01723 0.01823 Eigenvalues --- 0.02463 0.02658 0.02880 0.03152 0.03625 Eigenvalues --- 0.04093 0.04188 0.04721 0.04866 0.04973 Eigenvalues --- 0.05230 0.05238 0.05345 0.05733 0.05912 Eigenvalues --- 0.06069 0.06771 0.07264 0.07422 0.07512 Eigenvalues --- 0.07923 0.07947 0.07976 0.08060 0.08984 Eigenvalues --- 0.09020 0.09480 0.09506 0.09580 0.10946 Eigenvalues --- 0.11817 0.12196 0.12528 0.13635 0.15997 Eigenvalues --- 0.16494 0.18686 0.19126 0.19505 0.22171 Eigenvalues --- 0.22626 0.23214 0.24560 0.24791 0.25161 Eigenvalues --- 0.26011 0.28023 0.28108 0.28287 0.31040 Eigenvalues --- 0.31294 0.32138 0.32492 0.32562 0.32640 Eigenvalues --- 0.32777 0.32823 0.32881 0.32942 0.33136 Eigenvalues --- 0.33138 0.33174 0.33179 0.33367 0.33384 Eigenvalues --- 0.33396 0.33466 0.33470 0.33634 0.34858 Eigenvalues --- 0.35467 0.37980 0.46139 0.53284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.89342988D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12626 -0.12626 Iteration 1 RMS(Cart)= 0.01070067 RMS(Int)= 0.00004654 Iteration 2 RMS(Cart)= 0.00006949 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82986 -0.00014 0.00006 -0.00011 -0.00005 2.82981 R2 2.90293 -0.00009 0.00001 0.00008 0.00009 2.90302 R3 2.09956 0.00005 0.00000 0.00016 0.00016 2.09971 R4 2.09440 -0.00002 0.00000 -0.00008 -0.00008 2.09432 R5 2.55000 -0.00018 0.00001 -0.00039 -0.00038 2.54962 R6 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R7 2.84945 0.00009 -0.00002 -0.00012 -0.00014 2.84930 R8 2.76074 -0.00051 0.00009 -0.00142 -0.00133 2.75941 R9 2.90167 0.00003 -0.00002 -0.00025 -0.00028 2.90139 R10 2.09810 -0.00008 -0.00002 -0.00032 -0.00033 2.09777 R11 2.09671 0.00012 -0.00002 0.00038 0.00035 2.09706 R12 2.89807 -0.00004 -0.00001 -0.00004 -0.00005 2.89802 R13 2.08806 0.00001 -0.00001 0.00001 0.00000 2.08807 R14 2.09263 0.00001 -0.00001 0.00002 0.00001 2.09264 R15 2.08733 0.00000 -0.00001 -0.00001 -0.00001 2.08731 R16 2.09156 0.00001 -0.00002 0.00001 -0.00001 2.09155 R17 2.98823 -0.00006 0.00001 -0.00023 -0.00022 2.98801 R18 2.81317 -0.00023 -0.00001 -0.00092 -0.00093 2.81224 R19 2.07957 0.00003 0.00000 0.00011 0.00012 2.07968 R20 2.08359 -0.00002 0.00000 -0.00008 -0.00009 2.08350 R21 2.95321 -0.00008 -0.00001 -0.00021 -0.00022 2.95299 R22 2.08808 0.00000 -0.00001 -0.00001 -0.00002 2.08807 R23 2.08241 0.00000 0.00000 -0.00002 -0.00002 2.08239 R24 2.98243 -0.00019 -0.00001 -0.00070 -0.00071 2.98172 R25 2.08382 0.00001 0.00000 0.00002 0.00002 2.08385 R26 2.08748 0.00002 0.00000 0.00006 0.00006 2.08754 R27 2.83819 -0.00011 0.00002 -0.00041 -0.00039 2.83780 R28 2.08244 0.00005 0.00000 0.00018 0.00018 2.08262 R29 2.08428 0.00007 0.00000 0.00022 0.00022 2.08450 R30 2.60083 -0.00027 0.00003 -0.00066 -0.00063 2.60020 R31 2.04939 0.00009 0.00000 0.00028 0.00028 2.04968 A1 1.96493 0.00003 0.00018 0.00180 0.00196 1.96689 A2 1.89628 -0.00008 -0.00013 -0.00129 -0.00141 1.89487 A3 1.91911 0.00003 0.00005 0.00001 0.00007 1.91918 A4 1.91634 0.00006 -0.00014 -0.00008 -0.00021 1.91612 A5 1.91679 -0.00005 0.00006 -0.00049 -0.00043 1.91636 A6 1.84655 0.00001 -0.00004 -0.00008 -0.00012 1.84643 A7 2.16272 0.00000 0.00006 0.00048 0.00052 2.16323 A8 2.00612 0.00000 -0.00004 -0.00022 -0.00025 2.00587 A9 2.11416 0.00000 -0.00003 -0.00021 -0.00023 2.11393 A10 2.13074 0.00006 -0.00009 -0.00043 -0.00056 2.13018 A11 2.08674 -0.00019 0.00007 -0.00040 -0.00033 2.08641 A12 2.06557 0.00013 0.00001 0.00091 0.00093 2.06649 A13 1.97424 -0.00008 -0.00005 -0.00154 -0.00162 1.97261 A14 1.88871 0.00002 0.00011 0.00008 0.00020 1.88891 A15 1.91973 0.00005 -0.00008 0.00090 0.00084 1.92056 A16 1.91920 0.00003 0.00016 0.00008 0.00025 1.91944 A17 1.90849 0.00002 -0.00015 0.00063 0.00050 1.90899 A18 1.84927 -0.00003 0.00001 -0.00006 -0.00005 1.84921 A19 1.93766 -0.00004 0.00005 -0.00061 -0.00058 1.93708 A20 1.91886 0.00003 0.00001 0.00003 0.00005 1.91892 A21 1.91254 -0.00001 -0.00005 0.00019 0.00014 1.91268 A22 1.92542 -0.00002 -0.00001 -0.00036 -0.00036 1.92507 A23 1.91252 0.00004 0.00001 0.00058 0.00059 1.91312 A24 1.85502 0.00000 -0.00001 0.00021 0.00019 1.85521 A25 1.92576 0.00006 0.00010 0.00138 0.00147 1.92723 A26 1.92408 -0.00001 -0.00002 -0.00032 -0.00033 1.92375 A27 1.91417 -0.00002 -0.00002 -0.00032 -0.00033 1.91384 A28 1.92698 0.00000 -0.00001 -0.00009 -0.00010 1.92688 A29 1.91557 -0.00004 -0.00004 -0.00056 -0.00060 1.91498 A30 1.85608 0.00001 -0.00001 -0.00017 -0.00018 1.85590 A31 1.76095 -0.00005 0.00000 -0.00096 -0.00096 1.75999 A32 1.94339 0.00000 -0.00008 0.00030 0.00022 1.94361 A33 1.91739 0.00004 0.00007 0.00023 0.00030 1.91769 A34 1.96909 0.00005 -0.00006 0.00054 0.00048 1.96957 A35 2.00287 -0.00005 0.00006 -0.00056 -0.00050 2.00236 A36 1.86982 0.00000 0.00000 0.00040 0.00040 1.87023 A37 2.04506 0.00001 0.00005 -0.00003 0.00001 2.04507 A38 1.86924 0.00000 -0.00002 0.00022 0.00020 1.86944 A39 1.89741 -0.00001 0.00000 -0.00023 -0.00023 1.89718 A40 1.88604 0.00000 -0.00003 0.00007 0.00004 1.88608 A41 1.88810 -0.00001 -0.00001 -0.00014 -0.00015 1.88795 A42 1.87108 0.00001 -0.00001 0.00015 0.00014 1.87122 A43 2.04767 -0.00010 0.00008 -0.00039 -0.00032 2.04735 A44 1.88448 0.00002 0.00000 -0.00012 -0.00013 1.88436 A45 1.88763 0.00004 -0.00002 0.00038 0.00036 1.88799 A46 1.89503 0.00002 0.00000 -0.00020 -0.00020 1.89483 A47 1.87552 0.00003 -0.00005 0.00030 0.00026 1.87578 A48 1.86590 -0.00001 -0.00002 0.00008 0.00006 1.86597 A49 1.79275 0.00004 0.00019 0.00030 0.00049 1.79324 A50 1.94147 -0.00005 0.00008 -0.00050 -0.00042 1.94105 A51 1.91896 0.00004 -0.00015 0.00060 0.00045 1.91941 A52 1.97268 -0.00006 0.00001 -0.00109 -0.00108 1.97160 A53 1.98109 0.00000 -0.00009 0.00033 0.00023 1.98133 A54 1.85818 0.00003 -0.00003 0.00037 0.00033 1.85851 A55 2.14828 0.00003 0.00011 0.00053 0.00063 2.14890 A56 2.17283 0.00003 0.00046 0.00123 0.00169 2.17452 A57 1.88240 -0.00004 0.00005 -0.00034 -0.00030 1.88211 A58 1.96018 0.00000 0.00015 -0.00033 -0.00018 1.96000 A59 2.03582 0.00006 -0.00022 0.00012 -0.00010 2.03572 A60 2.12255 -0.00004 -0.00011 -0.00045 -0.00056 2.12200 D1 -0.28346 0.00003 0.00030 0.00534 0.00565 -0.27781 D2 2.87893 -0.00006 0.00136 0.00242 0.00379 2.88272 D3 1.84301 0.00007 0.00016 0.00553 0.00568 1.84869 D4 -1.27778 -0.00002 0.00121 0.00260 0.00381 -1.27397 D5 -2.42680 0.00006 0.00007 0.00471 0.00478 -2.42203 D6 0.73559 -0.00003 0.00113 0.00178 0.00291 0.73850 D7 0.78895 -0.00006 -0.00079 -0.00927 -0.01005 0.77889 D8 2.92194 -0.00003 -0.00075 -0.00867 -0.00942 2.91252 D9 -1.32324 -0.00004 -0.00079 -0.00925 -0.01003 -1.33328 D10 -1.32612 -0.00002 -0.00064 -0.00878 -0.00942 -1.33554 D11 0.80687 0.00001 -0.00060 -0.00819 -0.00879 0.79808 D12 2.84488 0.00000 -0.00064 -0.00876 -0.00940 2.83547 D13 2.93359 -0.00004 -0.00055 -0.00835 -0.00890 2.92468 D14 -1.21660 -0.00001 -0.00051 -0.00776 -0.00827 -1.22487 D15 0.82140 -0.00002 -0.00055 -0.00833 -0.00889 0.81251 D16 0.00703 0.00009 0.00068 0.00731 0.00799 0.01502 D17 -3.11624 -0.00002 0.00259 0.00250 0.00509 -3.11114 D18 3.12659 0.00018 -0.00044 0.01041 0.00997 3.13656 D19 0.00332 0.00007 0.00147 0.00560 0.00707 0.01039 D20 -0.25353 -0.00013 -0.00113 -0.01492 -0.01605 -0.26958 D21 1.87733 -0.00014 -0.00088 -0.01578 -0.01666 1.86068 D22 -2.39314 -0.00013 -0.00084 -0.01533 -0.01617 -2.40931 D23 2.86994 -0.00003 -0.00301 -0.01018 -0.01319 2.85675 D24 -1.28237 -0.00004 -0.00276 -0.01104 -0.01380 -1.29618 D25 0.73034 -0.00003 -0.00273 -0.01059 -0.01331 0.71703 D26 3.00869 0.00000 -0.00273 -0.00379 -0.00653 3.00216 D27 -0.60260 0.00004 -0.00102 0.00011 -0.00091 -0.60351 D28 -0.11526 -0.00010 -0.00090 -0.00841 -0.00930 -0.12456 D29 2.55664 -0.00006 0.00082 -0.00451 -0.00369 2.55295 D30 0.76707 0.00003 0.00064 0.01003 0.01066 0.77774 D31 2.90256 0.00000 0.00067 0.00919 0.00986 2.91241 D32 -1.34791 0.00001 0.00063 0.00957 0.01020 -1.33771 D33 -1.34664 0.00005 0.00041 0.01093 0.01134 -1.33530 D34 0.78884 0.00002 0.00045 0.01009 0.01053 0.79937 D35 2.82156 0.00003 0.00041 0.01047 0.01088 2.83244 D36 2.91292 0.00005 0.00040 0.01059 0.01098 2.92390 D37 -1.23478 0.00002 0.00043 0.00975 0.01017 -1.22461 D38 0.79794 0.00003 0.00039 0.01013 0.01052 0.80846 D39 -1.04622 0.00003 0.00032 0.00169 0.00202 -1.04421 D40 3.10568 0.00001 0.00028 0.00122 0.00151 3.10720 D41 1.06513 0.00002 0.00033 0.00182 0.00215 1.06729 D42 3.10530 0.00003 0.00028 0.00230 0.00259 3.10788 D43 0.97401 0.00001 0.00024 0.00184 0.00209 0.97610 D44 -1.06654 0.00001 0.00029 0.00244 0.00273 -1.06381 D45 1.06877 0.00002 0.00029 0.00191 0.00221 1.07098 D46 -1.06251 0.00000 0.00026 0.00145 0.00171 -1.06080 D47 -3.10306 0.00000 0.00031 0.00205 0.00235 -3.10071 D48 -0.18186 -0.00005 0.00050 0.00184 0.00234 -0.17952 D49 1.93877 -0.00003 0.00049 0.00208 0.00256 1.94133 D50 -2.32807 -0.00003 0.00048 0.00224 0.00272 -2.32535 D51 1.91171 -0.00001 0.00041 0.00206 0.00247 1.91418 D52 -2.25084 0.00000 0.00039 0.00230 0.00269 -2.24815 D53 -0.23450 0.00001 0.00038 0.00247 0.00285 -0.23165 D54 -2.30293 0.00002 0.00040 0.00290 0.00330 -2.29962 D55 -0.18230 0.00003 0.00039 0.00314 0.00353 -0.17877 D56 1.83405 0.00004 0.00038 0.00331 0.00368 1.83773 D57 -0.91019 -0.00005 -0.00038 -0.00322 -0.00360 -0.91379 D58 1.65749 -0.00003 -0.00070 -0.00439 -0.00509 1.65240 D59 -2.98527 -0.00004 -0.00027 -0.00325 -0.00352 -2.98879 D60 -0.41759 -0.00003 -0.00058 -0.00443 -0.00501 -0.42260 D61 1.14955 -0.00005 -0.00027 -0.00380 -0.00407 1.14548 D62 -2.56596 -0.00004 -0.00058 -0.00497 -0.00556 -2.57151 D63 0.70372 0.00002 -0.00035 0.00093 0.00058 0.70430 D64 2.85040 0.00000 -0.00030 0.00028 -0.00002 2.85038 D65 -1.41955 0.00001 -0.00033 0.00050 0.00017 -1.41938 D66 -1.40814 0.00001 -0.00034 0.00061 0.00027 -1.40787 D67 0.73855 -0.00002 -0.00029 -0.00004 -0.00033 0.73822 D68 2.75178 0.00000 -0.00032 0.00018 -0.00013 2.75164 D69 2.85468 0.00000 -0.00032 0.00048 0.00016 2.85485 D70 -1.28181 -0.00002 -0.00027 -0.00017 -0.00044 -1.28225 D71 0.73142 0.00000 -0.00029 0.00005 -0.00024 0.73118 D72 -0.13967 0.00001 -0.00016 -0.00271 -0.00287 -0.14254 D73 1.97553 -0.00005 0.00000 -0.00407 -0.00407 1.97146 D74 -2.25371 -0.00003 -0.00009 -0.00355 -0.00364 -2.25735 D75 -2.28096 0.00004 -0.00021 -0.00209 -0.00230 -2.28327 D76 -0.16576 -0.00003 -0.00005 -0.00345 -0.00351 -0.16926 D77 1.88818 0.00000 -0.00014 -0.00293 -0.00307 1.88511 D78 1.98986 0.00003 -0.00017 -0.00224 -0.00241 1.98744 D79 -2.17812 -0.00004 -0.00001 -0.00360 -0.00361 -2.18174 D80 -0.12418 -0.00001 -0.00010 -0.00308 -0.00318 -0.12736 D81 1.84775 -0.00001 0.00207 0.00611 0.00818 1.85593 D82 -0.89113 -0.00005 0.00051 0.00243 0.00294 -0.88820 D83 -0.24597 0.00005 0.00186 0.00707 0.00893 -0.23705 D84 -2.98486 0.00001 0.00029 0.00339 0.00368 -2.98117 D85 -2.36448 0.00006 0.00197 0.00717 0.00914 -2.35534 D86 1.17982 0.00002 0.00040 0.00350 0.00390 1.18372 D87 -1.08890 0.00006 -0.00176 -0.00226 -0.00402 -1.09292 D88 2.65898 0.00001 -0.00140 -0.00122 -0.00262 2.65636 D89 1.64291 0.00010 -0.00027 0.00128 0.00100 1.64391 D90 -0.89239 0.00005 0.00009 0.00231 0.00240 -0.88999 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.050591 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-1.101591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737977 -1.069785 -0.390501 2 6 0 -1.289290 -0.946955 -0.749156 3 6 0 -0.514238 0.102326 -0.404706 4 6 0 -1.045875 1.258246 0.404385 5 6 0 -2.579781 1.299430 0.456642 6 6 0 -3.158004 -0.096129 0.721038 7 1 0 -3.345186 -0.884200 -1.302335 8 1 0 -0.633327 1.181524 1.432113 9 1 0 -2.911455 2.006213 1.238552 10 1 0 -4.259311 -0.049558 0.791771 11 6 0 1.902898 -1.658365 0.334738 12 6 0 2.386104 -0.454888 1.239343 13 6 0 2.719916 0.890685 0.518309 14 6 0 1.763581 1.340707 -0.653244 15 6 0 0.879497 0.141060 -0.838570 16 6 0 1.689535 -0.964091 -0.964153 17 1 0 2.667076 -2.448178 0.276639 18 1 0 1.585576 -0.259706 1.975542 19 1 0 2.741884 1.688175 1.279577 20 1 0 1.203012 2.250365 -0.383328 21 1 0 2.356978 1.592744 -1.548298 22 1 0 3.740641 0.814909 0.102739 23 1 0 3.277638 -0.772794 1.803621 24 1 0 0.997230 -2.113394 0.768685 25 1 0 -2.964864 -2.110275 -0.083644 26 1 0 -2.798804 -0.470098 1.698857 27 1 0 -2.973587 1.689445 -0.502050 28 1 0 -0.665605 2.216536 -0.006154 29 1 0 2.513563 -0.987239 -1.669056 30 1 0 -0.890480 -1.772215 -1.338342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497470 0.000000 3 C 2.513775 1.349201 0.000000 4 C 2.985764 2.500564 1.507785 0.000000 5 C 2.521083 2.857545 2.538001 1.535349 0.000000 6 C 1.536212 2.525364 2.880309 2.528970 1.533568 7 H 1.111119 2.129943 3.129416 3.576283 2.906560 8 H 3.580485 3.117474 2.133719 1.110093 2.180397 9 H 3.485064 3.911982 3.474440 2.176161 1.104958 10 H 2.180157 3.464217 3.934488 3.490929 2.180114 11 C 4.733933 3.445431 3.080480 4.148100 5.371948 12 C 5.412088 4.207704 3.380143 3.925616 5.324497 13 C 5.870092 4.588804 3.454449 3.785401 5.315794 14 C 5.113075 3.816100 2.604576 3.003069 4.483118 15 C 3.840968 2.428046 1.460218 2.549529 3.871176 16 C 4.465771 2.986622 2.511342 3.780759 5.036789 17 H 5.617797 4.354166 4.134013 5.247848 6.450309 18 H 4.994747 4.020092 3.194662 3.420123 4.699804 19 H 6.358017 5.225899 3.994252 3.911255 5.398932 20 H 5.153139 4.070412 2.750177 2.581140 3.989906 21 H 5.864139 4.514861 3.431184 3.937546 5.336423 22 H 6.765194 5.397230 4.343877 4.816458 6.348838 23 H 6.410148 5.234867 4.474468 4.977524 6.357501 24 H 4.047790 2.982046 2.927593 3.959160 4.953761 25 H 1.108268 2.145640 3.317266 3.907381 3.473656 26 H 2.174567 2.915269 3.157830 2.781294 2.173085 27 H 2.771517 3.138236 2.928621 2.173392 1.107378 28 H 3.904146 3.308883 2.156766 1.109715 2.172403 29 H 5.405571 3.912740 3.457356 4.691584 5.974078 30 H 2.192043 1.089607 2.127707 3.499277 3.938364 6 7 8 9 10 6 C 0.000000 7 H 2.179480 0.000000 8 H 2.917536 4.370195 0.000000 9 H 2.179093 3.872818 2.430524 0.000000 10 H 1.104558 2.432597 3.882443 2.498504 0.000000 11 C 5.310606 5.551732 3.962529 6.117517 6.385136 12 C 5.579828 6.284276 3.439762 5.841331 6.672791 13 C 5.963627 6.576506 3.487673 5.785801 7.047584 14 C 5.308026 5.609905 3.181072 5.087018 6.347923 15 C 4.334749 4.371978 2.920137 4.707924 5.394598 16 C 5.204984 5.046698 3.967548 5.902857 6.269641 17 H 6.297713 6.409874 5.040091 7.203256 7.348032 18 H 4.909387 5.953728 2.701108 5.089286 5.967258 19 H 6.189053 7.094773 3.416432 5.662426 7.230103 20 H 5.073865 5.599659 2.794707 4.429327 6.042141 21 H 6.198161 6.221771 4.241919 5.974435 7.207520 22 H 6.985956 7.420927 4.586201 6.852712 8.075970 23 H 6.561047 7.315817 4.387826 6.807867 7.638881 24 H 4.619264 4.965544 3.735684 5.698224 5.647227 25 H 2.177522 1.770060 4.309237 4.323948 2.586213 26 H 1.106801 3.078501 2.736476 2.521248 1.769954 27 H 2.172148 2.720697 3.078277 1.770282 2.520157 28 H 3.476964 4.298233 1.772260 2.576310 4.322799 29 H 6.218786 5.871120 4.921758 6.844396 7.266824 30 H 3.491700 2.610641 4.057847 5.000124 4.342113 11 12 13 14 15 11 C 0.000000 12 C 1.581187 0.000000 13 C 2.683072 1.562654 0.000000 14 C 3.160688 2.682085 1.577857 0.000000 15 C 2.379481 2.634908 2.406284 1.501700 0.000000 16 C 1.488173 2.366409 2.588354 2.326852 1.375968 17 H 1.100522 2.231356 3.348015 4.004576 3.338155 18 H 2.179261 1.104957 2.175696 3.082778 2.928887 19 H 3.577142 2.172767 1.102724 2.193993 3.216923 20 H 4.035298 3.369148 2.227707 1.102075 2.181988 21 H 3.784406 3.458987 2.212573 1.103071 2.189532 22 H 3.090017 2.176930 1.104681 2.180995 3.086467 23 H 2.198127 1.101956 2.174912 3.577071 3.683392 24 H 1.102541 2.213849 3.472006 3.813133 2.771225 25 H 4.906565 5.755298 6.456380 5.881489 4.518577 26 H 5.037738 5.205253 5.805317 5.443046 4.510205 27 H 5.973957 6.029669 5.839104 4.752393 4.166174 28 H 4.661359 4.242722 3.673512 2.662094 2.718061 29 H 2.199662 2.959465 2.890286 2.648335 2.152426 30 H 3.258086 4.372163 4.855219 4.147732 2.653905 16 17 18 19 20 16 C 0.000000 17 H 2.167410 0.000000 18 H 3.024693 2.974109 0.000000 19 H 3.629914 4.256864 2.369737 0.000000 20 H 3.302542 4.965415 3.465700 2.334403 0.000000 21 H 2.706310 4.444728 4.055130 2.855545 1.766708 22 H 2.917214 3.439553 3.050655 1.773431 2.955732 23 H 3.196754 2.347631 1.776483 2.572552 4.269228 24 H 2.191555 1.772731 2.288845 4.213876 4.517949 25 H 4.873650 5.653560 5.326477 6.989532 6.039551 26 H 5.242217 5.984259 4.398137 5.960970 5.267917 27 H 5.385118 7.038705 5.542889 5.986719 4.215768 28 H 4.071956 5.739886 3.889306 3.680115 1.906602 29 H 1.084642 2.437958 3.830608 3.988033 3.721924 30 H 2.729388 3.965009 4.404584 5.658786 4.634211 21 22 23 24 25 21 H 0.000000 22 H 2.290300 0.000000 23 H 4.204611 2.372378 0.000000 24 H 4.577421 4.067523 2.840520 0.000000 25 H 6.646771 7.318145 6.657286 4.052736 0.000000 26 H 6.432840 6.852969 6.084879 4.239755 2.427975 27 H 5.433130 6.797900 7.103278 5.643026 3.822697 28 H 3.450120 4.625085 5.268827 4.702519 4.900397 29 H 2.587550 2.809398 3.562202 3.083841 5.812737 30 H 4.681134 5.497018 5.314507 2.849459 2.447778 26 27 28 29 30 26 H 0.000000 27 H 3.088393 0.000000 28 H 3.830876 2.418785 0.000000 29 H 6.311222 6.215735 4.810044 0.000000 30 H 3.815991 4.125749 4.211345 3.508999 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 2.705619 1.206017 -0.202160 2 6 0 1.260251 1.114359 -0.582852 3 6 0 0.513196 -0.000225 -0.441591 4 6 0 1.075657 -1.271868 0.141486 5 6 0 2.610170 -1.282386 0.191034 6 6 0 3.152072 0.054526 0.711457 7 1 0 3.316500 1.208261 -1.130279 8 1 0 0.662332 -1.397490 1.164075 9 1 0 2.960991 -2.112945 0.829804 10 1 0 4.254293 0.024122 0.776522 11 6 0 -1.948263 1.530035 0.601905 12 6 0 -2.398958 0.167772 1.266186 13 6 0 -2.698318 -1.029154 0.307208 14 6 0 -1.731806 -1.229565 -0.923777 15 6 0 -0.879511 0.006079 -0.880410 16 6 0 -1.718232 1.094072 -0.802260 17 1 0 -2.732844 2.296939 0.688156 18 1 0 -1.592835 -0.139635 1.956546 19 1 0 -2.698673 -1.954130 0.907556 20 1 0 -1.147415 -2.158688 -0.824839 21 1 0 -2.319370 -1.326720 -1.852267 22 1 0 -3.721110 -0.904114 -0.091016 23 1 0 -3.297885 0.352540 1.876184 24 1 0 -1.054315 1.920062 1.116037 25 1 0 2.905612 2.177184 0.292911 26 1 0 2.784271 0.231530 1.740243 27 1 0 3.013004 -1.477800 -0.821796 28 1 0 0.720080 -2.147045 -0.440835 29 1 0 -2.543327 1.226076 -1.493810 30 1 0 0.839430 2.023879 -1.010550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942830 0.6158926 0.5490888 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 412.6577866615 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000626 0.000370 -0.000059 Ang= -0.08 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) = 0.669816658359E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042580 0.000084015 0.000048289 2 6 -0.000150558 -0.000108933 0.000076880 3 6 0.000152893 0.000135615 -0.000040922 4 6 -0.000009714 0.000064420 -0.000008333 5 6 -0.000076881 0.000016710 -0.000019684 6 6 0.000100925 -0.000067131 -0.000035305 7 1 -0.000021697 -0.000020932 -0.000058056 8 1 -0.000026435 -0.000083204 -0.000017781 9 1 -0.000017222 0.000028007 -0.000002365 10 1 -0.000019788 0.000012126 -0.000034067 11 6 0.000088033 -0.000180489 -0.000025136 12 6 -0.000037225 0.000034198 0.000084652 13 6 0.000006618 0.000100166 0.000024298 14 6 0.000284265 -0.000033013 -0.000135863 15 6 -0.000344458 -0.000027610 -0.000177690 16 6 -0.000002271 -0.000081964 0.000008386 17 1 -0.000031544 -0.000038661 0.000039428 18 1 0.000005386 -0.000002531 0.000000352 19 1 0.000029586 0.000021775 0.000020201 20 1 -0.000114475 0.000046207 0.000078809 21 1 -0.000029025 0.000043784 -0.000009626 22 1 0.000009951 -0.000009261 0.000017717 23 1 0.000015971 -0.000002266 0.000011641 24 1 -0.000036525 0.000025292 0.000012218 25 1 0.000030836 -0.000000448 0.000059558 26 1 -0.000009007 -0.000022914 0.000040290 27 1 0.000000393 -0.000039915 -0.000006540 28 1 0.000081988 0.000084993 0.000120506 29 1 0.000086307 0.000052859 -0.000037382 30 1 -0.000008906 -0.000030895 -0.000034476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344458 RMS 0.000077478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154282 RMS 0.000040349 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= -1.53D-05 DEPred=-1.10D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.0454D-01 1.9646D-01 Trust test= 1.39D+00 RLast= 6.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00186 0.00323 0.00525 0.00577 0.01111 Eigenvalues --- 0.01275 0.01474 0.01714 0.01766 0.01875 Eigenvalues --- 0.02499 0.02664 0.02968 0.03132 0.03645 Eigenvalues --- 0.04169 0.04230 0.04721 0.04868 0.04973 Eigenvalues --- 0.05232 0.05316 0.05358 0.05727 0.05914 Eigenvalues --- 0.06065 0.06777 0.07264 0.07435 0.07508 Eigenvalues --- 0.07919 0.07961 0.07974 0.08057 0.08983 Eigenvalues --- 0.09024 0.09493 0.09501 0.09546 0.10944 Eigenvalues --- 0.11786 0.12198 0.12529 0.13608 0.16003 Eigenvalues --- 0.16510 0.18683 0.19117 0.19514 0.22171 Eigenvalues --- 0.22641 0.23197 0.24654 0.24952 0.25142 Eigenvalues --- 0.26015 0.28049 0.28097 0.28281 0.31025 Eigenvalues --- 0.31714 0.32132 0.32491 0.32555 0.32663 Eigenvalues --- 0.32777 0.32873 0.32937 0.33123 0.33137 Eigenvalues --- 0.33160 0.33176 0.33206 0.33368 0.33387 Eigenvalues --- 0.33410 0.33466 0.33621 0.33738 0.34873 Eigenvalues --- 0.35464 0.38176 0.47108 0.53976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.14931240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60995 -0.56565 -0.04430 Iteration 1 RMS(Cart)= 0.01083621 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00008295 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82981 -0.00011 -0.00001 -0.00010 -0.00010 2.82971 R2 2.90302 -0.00010 0.00006 -0.00026 -0.00020 2.90282 R3 2.09971 0.00006 0.00009 0.00022 0.00032 2.10003 R4 2.09432 0.00001 -0.00005 0.00006 0.00001 2.09434 R5 2.54962 0.00013 -0.00023 0.00050 0.00028 2.54990 R6 2.05906 0.00004 0.00001 0.00017 0.00017 2.05923 R7 2.84930 0.00011 -0.00009 0.00027 0.00017 2.84947 R8 2.75941 -0.00004 -0.00078 0.00029 -0.00049 2.75892 R9 2.90139 0.00008 -0.00018 0.00012 -0.00007 2.90132 R10 2.09777 -0.00002 -0.00021 -0.00005 -0.00026 2.09752 R11 2.09706 0.00006 0.00021 0.00014 0.00035 2.09741 R12 2.89802 0.00001 -0.00003 0.00002 -0.00001 2.89802 R13 2.08807 0.00002 0.00000 0.00009 0.00009 2.08816 R14 2.09264 -0.00001 0.00000 -0.00006 -0.00006 2.09258 R15 2.08731 0.00002 -0.00001 0.00007 0.00006 2.08737 R16 2.09155 0.00004 -0.00001 0.00016 0.00014 2.09169 R17 2.98801 0.00014 -0.00013 0.00079 0.00066 2.98867 R18 2.81224 0.00012 -0.00057 0.00080 0.00023 2.81247 R19 2.07968 0.00000 0.00007 -0.00001 0.00006 2.07975 R20 2.08350 0.00002 -0.00006 0.00012 0.00007 2.08357 R21 2.95299 0.00010 -0.00014 0.00047 0.00033 2.95332 R22 2.08807 0.00000 -0.00001 -0.00003 -0.00004 2.08803 R23 2.08239 0.00002 -0.00001 0.00009 0.00008 2.08248 R24 2.98172 0.00007 -0.00044 0.00054 0.00010 2.98182 R25 2.08385 0.00003 0.00001 0.00013 0.00015 2.08399 R26 2.08754 0.00000 0.00004 0.00000 0.00004 2.08758 R27 2.83780 0.00015 -0.00023 0.00096 0.00073 2.83853 R28 2.08262 0.00012 0.00011 0.00049 0.00060 2.08322 R29 2.08450 0.00000 0.00013 -0.00004 0.00009 2.08459 R30 2.60020 0.00015 -0.00037 0.00069 0.00032 2.60052 R31 2.04968 0.00009 0.00017 0.00032 0.00049 2.05017 A1 1.96689 0.00003 0.00126 0.00078 0.00200 1.96890 A2 1.89487 -0.00002 -0.00091 -0.00019 -0.00109 1.89379 A3 1.91918 -0.00001 0.00006 -0.00033 -0.00026 1.91892 A4 1.91612 0.00002 -0.00018 -0.00002 -0.00019 1.91593 A5 1.91636 -0.00003 -0.00024 -0.00040 -0.00063 1.91573 A6 1.84643 0.00002 -0.00009 0.00012 0.00003 1.84646 A7 2.16323 0.00001 0.00034 0.00033 0.00062 2.16386 A8 2.00587 -0.00003 -0.00017 -0.00040 -0.00055 2.00532 A9 2.11393 0.00002 -0.00015 0.00004 -0.00010 2.11383 A10 2.13018 -0.00003 -0.00037 -0.00068 -0.00111 2.12907 A11 2.08641 -0.00003 -0.00018 0.00027 0.00012 2.08653 A12 2.06649 0.00006 0.00057 0.00042 0.00101 2.06751 A13 1.97261 -0.00004 -0.00101 -0.00104 -0.00212 1.97050 A14 1.88891 -0.00003 0.00016 -0.00101 -0.00084 1.88807 A15 1.92056 0.00005 0.00048 0.00160 0.00210 1.92267 A16 1.91944 0.00001 0.00021 -0.00030 -0.00008 1.91936 A17 1.90899 0.00003 0.00025 0.00111 0.00138 1.91037 A18 1.84921 -0.00003 -0.00003 -0.00033 -0.00037 1.84885 A19 1.93708 -0.00002 -0.00034 -0.00080 -0.00118 1.93589 A20 1.91892 0.00002 0.00003 0.00041 0.00046 1.91938 A21 1.91268 0.00000 0.00007 0.00010 0.00018 1.91286 A22 1.92507 -0.00001 -0.00022 0.00021 0.00001 1.92507 A23 1.91312 0.00001 0.00036 -0.00007 0.00031 1.91343 A24 1.85521 0.00000 0.00011 0.00019 0.00030 1.85551 A25 1.92723 0.00005 0.00093 0.00026 0.00116 1.92838 A26 1.92375 -0.00003 -0.00021 -0.00053 -0.00072 1.92303 A27 1.91384 -0.00001 -0.00021 0.00028 0.00007 1.91391 A28 1.92688 -0.00002 -0.00007 -0.00036 -0.00042 1.92646 A29 1.91498 -0.00001 -0.00038 0.00030 -0.00007 1.91491 A30 1.85590 0.00001 -0.00012 0.00005 -0.00007 1.85582 A31 1.75999 -0.00002 -0.00058 0.00000 -0.00058 1.75941 A32 1.94361 0.00001 0.00011 0.00024 0.00036 1.94397 A33 1.91769 -0.00001 0.00021 -0.00048 -0.00027 1.91742 A34 1.96957 0.00004 0.00028 0.00082 0.00110 1.97067 A35 2.00236 -0.00002 -0.00029 -0.00037 -0.00066 2.00171 A36 1.87023 -0.00001 0.00025 -0.00022 0.00003 1.87026 A37 2.04507 0.00004 0.00002 0.00003 0.00005 2.04512 A38 1.86944 -0.00001 0.00012 -0.00002 0.00009 1.86953 A39 1.89718 -0.00001 -0.00014 0.00008 -0.00005 1.89713 A40 1.88608 -0.00001 0.00002 -0.00003 -0.00001 1.88607 A41 1.88795 -0.00001 -0.00009 0.00001 -0.00009 1.88787 A42 1.87122 0.00000 0.00008 -0.00008 0.00000 1.87123 A43 2.04735 -0.00003 -0.00017 -0.00009 -0.00026 2.04709 A44 1.88436 0.00001 -0.00008 0.00015 0.00008 1.88444 A45 1.88799 0.00000 0.00021 -0.00029 -0.00007 1.88791 A46 1.89483 0.00002 -0.00012 0.00035 0.00023 1.89506 A47 1.87578 0.00002 0.00014 0.00011 0.00025 1.87603 A48 1.86597 -0.00001 0.00003 -0.00028 -0.00024 1.86573 A49 1.79324 0.00003 0.00037 0.00064 0.00100 1.79424 A50 1.94105 -0.00004 -0.00023 -0.00066 -0.00088 1.94017 A51 1.91941 0.00004 0.00022 0.00074 0.00096 1.92037 A52 1.97160 -0.00005 -0.00066 -0.00131 -0.00197 1.96963 A53 1.98133 0.00001 0.00011 0.00057 0.00068 1.98200 A54 1.85851 0.00001 0.00019 0.00005 0.00024 1.85875 A55 2.14890 -0.00002 0.00042 -0.00063 -0.00022 2.14868 A56 2.17452 0.00003 0.00119 -0.00003 0.00116 2.17568 A57 1.88211 -0.00002 -0.00016 -0.00024 -0.00041 1.88170 A58 1.96000 -0.00002 -0.00006 0.00019 0.00013 1.96013 A59 2.03572 0.00003 -0.00014 -0.00007 -0.00021 2.03551 A60 2.12200 -0.00002 -0.00038 -0.00041 -0.00079 2.12120 D1 -0.27781 0.00001 0.00355 0.00315 0.00671 -0.27110 D2 2.88272 0.00000 0.00279 0.00533 0.00812 2.89084 D3 1.84869 0.00003 0.00352 0.00350 0.00702 1.85571 D4 -1.27397 0.00002 0.00275 0.00568 0.00843 -1.26554 D5 -2.42203 0.00003 0.00294 0.00336 0.00630 -2.41572 D6 0.73850 0.00003 0.00217 0.00554 0.00771 0.74622 D7 0.77889 0.00000 -0.00641 -0.00383 -0.01024 0.76865 D8 2.91252 0.00000 -0.00601 -0.00446 -0.01047 2.90204 D9 -1.33328 -0.00001 -0.00640 -0.00455 -0.01094 -1.34422 D10 -1.33554 0.00000 -0.00597 -0.00410 -0.01007 -1.34561 D11 0.79808 -0.00001 -0.00557 -0.00473 -0.01030 0.78778 D12 2.83547 -0.00001 -0.00596 -0.00482 -0.01077 2.82470 D13 2.92468 -0.00001 -0.00562 -0.00400 -0.00963 2.91505 D14 -1.22487 -0.00002 -0.00522 -0.00464 -0.00987 -1.23474 D15 0.81251 -0.00003 -0.00561 -0.00472 -0.01034 0.80218 D16 0.01502 0.00002 0.00511 0.00279 0.00791 0.02293 D17 -3.11114 -0.00002 0.00402 0.00160 0.00562 -3.10552 D18 3.13656 0.00003 0.00593 0.00048 0.00641 -3.14022 D19 0.01039 -0.00002 0.00483 -0.00072 0.00412 0.01451 D20 -0.26958 -0.00004 -0.01018 -0.00758 -0.01775 -0.28734 D21 1.86068 -0.00007 -0.01047 -0.00936 -0.01983 1.84085 D22 -2.40931 -0.00009 -0.01016 -0.00946 -0.01960 -2.42891 D23 2.85675 0.00001 -0.00910 -0.00639 -0.01549 2.84126 D24 -1.29618 -0.00002 -0.00939 -0.00817 -0.01756 -1.31374 D25 0.71703 -0.00004 -0.00908 -0.00827 -0.01734 0.69969 D26 3.00216 0.00003 -0.00494 -0.00101 -0.00596 2.99621 D27 -0.60351 -0.00003 -0.00091 -0.00364 -0.00455 -0.60806 D28 -0.12456 -0.00001 -0.00599 -0.00216 -0.00815 -0.13271 D29 2.55295 -0.00007 -0.00196 -0.00479 -0.00675 2.54620 D30 0.77774 0.00000 0.00673 0.00637 0.01309 0.79083 D31 2.91241 -0.00002 0.00625 0.00638 0.01262 2.92503 D32 -1.33771 -0.00001 0.00644 0.00691 0.01335 -1.32435 D33 -1.33530 0.00005 0.00706 0.00859 0.01566 -1.31965 D34 0.79937 0.00003 0.00658 0.00860 0.01518 0.81455 D35 2.83244 0.00004 0.00678 0.00913 0.01592 2.84836 D36 2.92390 0.00006 0.00684 0.00852 0.01535 2.93925 D37 -1.22461 0.00004 0.00636 0.00853 0.01488 -1.20973 D38 0.80846 0.00005 0.00655 0.00906 0.01561 0.82407 D39 -1.04421 -0.00001 0.00134 -0.00089 0.00047 -1.04374 D40 3.10720 0.00001 0.00102 -0.00015 0.00088 3.10807 D41 1.06729 0.00001 0.00143 -0.00018 0.00125 1.06854 D42 3.10788 -0.00001 0.00168 -0.00101 0.00068 3.10856 D43 0.97610 0.00000 0.00136 -0.00027 0.00109 0.97719 D44 -1.06381 0.00001 0.00177 -0.00030 0.00147 -1.06234 D45 1.07098 -0.00001 0.00145 -0.00133 0.00013 1.07111 D46 -1.06080 0.00001 0.00113 -0.00059 0.00054 -1.06026 D47 -3.10071 0.00001 0.00154 -0.00062 0.00091 -3.09980 D48 -0.17952 -0.00002 0.00160 0.00058 0.00218 -0.17734 D49 1.94133 -0.00002 0.00174 0.00054 0.00228 1.94361 D50 -2.32535 -0.00003 0.00183 0.00048 0.00230 -2.32305 D51 1.91418 0.00002 0.00165 0.00164 0.00329 1.91746 D52 -2.24815 0.00002 0.00178 0.00161 0.00338 -2.24477 D53 -0.23165 0.00002 0.00187 0.00154 0.00341 -0.22824 D54 -2.29962 0.00001 0.00216 0.00122 0.00337 -2.29625 D55 -0.17877 0.00001 0.00229 0.00118 0.00347 -0.17530 D56 1.83773 0.00001 0.00238 0.00112 0.00350 1.84123 D57 -0.91379 0.00002 -0.00233 -0.00081 -0.00313 -0.91692 D58 1.65240 0.00000 -0.00335 -0.00139 -0.00474 1.64766 D59 -2.98879 -0.00001 -0.00224 -0.00146 -0.00371 -2.99250 D60 -0.42260 -0.00003 -0.00326 -0.00205 -0.00531 -0.42792 D61 1.14548 -0.00002 -0.00257 -0.00155 -0.00412 1.14136 D62 -2.57151 -0.00003 -0.00360 -0.00213 -0.00573 -2.57724 D63 0.70430 0.00001 0.00023 -0.00008 0.00015 0.70445 D64 2.85038 0.00001 -0.00012 0.00045 0.00034 2.85072 D65 -1.41938 0.00000 -0.00001 0.00006 0.00005 -1.41932 D66 -1.40787 0.00000 0.00005 -0.00005 0.00000 -1.40787 D67 0.73822 0.00000 -0.00030 0.00049 0.00018 0.73840 D68 2.75164 -0.00001 -0.00019 0.00010 -0.00010 2.75155 D69 2.85485 0.00001 -0.00001 0.00006 0.00005 2.85489 D70 -1.28225 0.00001 -0.00036 0.00059 0.00023 -1.28202 D71 0.73118 0.00000 -0.00025 0.00020 -0.00005 0.73112 D72 -0.14254 0.00003 -0.00181 -0.00070 -0.00251 -0.14505 D73 1.97146 -0.00004 -0.00249 -0.00220 -0.00469 1.96677 D74 -2.25735 -0.00002 -0.00225 -0.00208 -0.00433 -2.26168 D75 -2.28327 0.00003 -0.00148 -0.00113 -0.00262 -2.28588 D76 -0.16926 -0.00003 -0.00216 -0.00263 -0.00479 -0.17406 D77 1.88511 -0.00001 -0.00192 -0.00252 -0.00444 1.88067 D78 1.98744 0.00003 -0.00153 -0.00105 -0.00258 1.98486 D79 -2.18174 -0.00004 -0.00221 -0.00255 -0.00476 -2.18649 D80 -0.12736 -0.00002 -0.00197 -0.00243 -0.00440 -0.13177 D81 1.85593 -0.00007 0.00572 -0.00106 0.00465 1.86058 D82 -0.88820 -0.00003 0.00197 0.00112 0.00309 -0.88511 D83 -0.23705 -0.00001 0.00610 -0.00001 0.00608 -0.23096 D84 -2.98117 0.00003 0.00235 0.00217 0.00452 -2.97666 D85 -2.35534 0.00001 0.00627 0.00050 0.00676 -2.34857 D86 1.18372 0.00004 0.00252 0.00268 0.00520 1.18892 D87 -1.09292 0.00005 -0.00307 0.00180 -0.00127 -1.09420 D88 2.65636 0.00005 -0.00209 0.00228 0.00019 2.65655 D89 1.64391 -0.00001 0.00052 -0.00059 -0.00008 1.64384 D90 -0.88999 0.00000 0.00150 -0.00012 0.00138 -0.88860 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.058984 0.001800 NO RMS Displacement 0.010834 0.001200 NO Predicted change in Energy=-6.795731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741446 -1.069810 -0.391159 2 6 0 -1.291688 -0.948839 -0.745869 3 6 0 -0.515331 0.098904 -0.399108 4 6 0 -1.045522 1.250087 0.417811 5 6 0 -2.579581 1.301246 0.452885 6 6 0 -3.168050 -0.090822 0.713022 7 1 0 -3.344826 -0.889869 -1.306864 8 1 0 -0.645662 1.156079 1.448966 9 1 0 -2.915877 2.010970 1.230208 10 1 0 -4.269872 -0.038012 0.770648 11 6 0 1.908325 -1.657595 0.336777 12 6 0 2.396263 -0.452252 1.236957 13 6 0 2.724466 0.892835 0.512069 14 6 0 1.760078 1.340352 -0.653904 15 6 0 0.877332 0.138659 -0.835442 16 6 0 1.689491 -0.965004 -0.962243 17 1 0 2.671260 -2.448562 0.277414 18 1 0 1.600307 -0.256768 1.977987 19 1 0 2.750873 1.691364 1.272216 20 1 0 1.197191 2.247405 -0.378806 21 1 0 2.346832 1.596207 -1.552307 22 1 0 3.742644 0.817291 0.090203 23 1 0 3.291689 -0.768685 1.795964 24 1 0 1.003757 -2.110442 0.775367 25 1 0 -2.968956 -2.108687 -0.079312 26 1 0 -2.822538 -0.464578 1.695927 27 1 0 -2.960329 1.691974 -0.510744 28 1 0 -0.652468 2.210883 0.025059 29 1 0 2.512308 -0.985842 -1.669030 30 1 0 -0.893325 -1.773993 -1.335676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497416 0.000000 3 C 2.514269 1.349348 0.000000 4 C 2.985383 2.500005 1.507873 0.000000 5 C 2.522007 2.856320 2.536266 1.535313 0.000000 6 C 1.536107 2.526914 2.882664 2.527907 1.533564 7 H 1.111288 2.129217 3.131730 3.583394 2.912610 8 H 3.568326 3.108911 2.133069 1.109957 2.180204 9 H 3.485751 3.911949 3.474664 2.176502 1.105004 10 H 2.179561 3.463959 3.934927 3.490003 2.179832 11 C 4.742969 3.451745 3.082357 4.145647 5.376757 12 C 5.424777 4.216537 3.384947 3.926174 5.333718 13 C 5.877414 4.593872 3.457868 3.788049 5.320076 14 C 5.112890 3.816036 2.604535 3.004682 4.478745 15 C 3.841008 2.428029 1.459958 2.550153 3.868028 16 C 4.468817 2.989064 2.512024 3.780406 5.036214 17 H 5.625419 4.359040 4.135412 5.245396 6.454702 18 H 5.012456 4.032616 3.202032 3.421282 4.714319 19 H 6.368396 5.233129 3.999668 3.916292 5.407147 20 H 5.149460 4.067583 2.747581 2.580504 3.981323 21 H 5.860587 4.512917 3.429833 3.938175 5.327038 22 H 6.770250 5.400252 4.345786 4.818835 6.351084 23 H 6.424399 5.244112 4.479336 4.978568 6.368695 24 H 4.058356 2.988737 2.927155 3.952283 4.958218 25 H 1.108275 2.145408 3.316023 3.902319 3.473110 26 H 2.174583 2.922393 3.167001 2.780548 2.173089 27 H 2.773024 3.132657 2.920333 2.173468 1.107347 28 H 3.911524 3.314631 2.158514 1.109899 2.173532 29 H 5.407582 3.914586 3.457741 4.691741 5.971652 30 H 2.191698 1.089699 2.127858 3.498991 3.936941 6 7 8 9 10 6 C 0.000000 7 H 2.179372 0.000000 8 H 2.908404 4.366461 0.000000 9 H 2.179129 3.877576 2.435686 0.000000 10 H 1.104590 2.428462 3.875675 2.498564 0.000000 11 C 5.325967 5.557567 3.959366 6.126134 6.401672 12 C 5.600601 6.294651 3.447461 5.855454 6.695252 13 C 5.977433 6.582009 3.507825 5.794775 7.060743 14 C 5.310668 5.608947 3.200564 5.085682 6.347404 15 C 4.337686 4.371124 2.927998 4.707535 5.394853 16 C 5.212141 5.046658 3.970625 5.905309 6.275048 17 H 6.312388 6.413482 5.036660 7.211889 7.364329 18 H 4.936082 5.970377 2.705620 5.108593 5.997042 19 H 6.206653 7.104362 3.442997 5.675911 7.247977 20 H 5.070969 5.597651 2.815644 4.422912 6.035988 21 H 6.196104 6.215768 4.261029 5.967455 7.200524 22 H 6.997876 7.422830 4.606327 6.860057 8.086714 23 H 6.584868 7.327042 4.396346 6.824986 7.665660 24 H 4.635379 4.973496 3.720817 5.705826 5.666229 25 H 2.176973 1.770220 4.288592 4.323105 2.588921 26 H 1.106877 3.077403 2.725125 2.520704 1.769993 27 H 2.172351 2.729021 3.079825 1.770493 2.519865 28 H 3.478404 4.317114 1.772052 2.572036 4.324239 29 H 6.224283 5.869105 4.927728 6.844827 7.269689 30 H 3.493509 2.606216 4.049801 5.000042 4.341808 11 12 13 14 15 11 C 0.000000 12 C 1.581537 0.000000 13 C 2.683561 1.562831 0.000000 14 C 3.160872 2.682073 1.577912 0.000000 15 C 2.379826 2.636507 2.407586 1.502086 0.000000 16 C 1.488295 2.366205 2.587727 2.326956 1.376138 17 H 1.100556 2.231950 3.350049 4.006679 3.339213 18 H 2.179624 1.104937 2.175829 3.082721 2.931627 19 H 3.577772 2.173035 1.102801 2.194270 3.219203 20 H 4.033211 3.366989 2.227350 1.102392 2.181200 21 H 3.787895 3.461015 2.213365 1.103117 2.190381 22 H 3.090401 2.177045 1.104701 2.181250 3.086644 23 H 2.198427 1.102000 2.175035 3.577110 3.684656 24 H 1.102577 2.213986 3.471287 3.810881 2.769323 25 H 4.915739 5.767315 6.463274 5.881309 4.518432 26 H 5.064746 5.238959 5.832096 5.457092 4.523358 27 H 5.970066 6.028702 5.831094 4.735650 4.152813 28 H 4.649726 4.225607 3.657610 2.653148 2.715670 29 H 2.199843 2.956847 2.886456 2.647170 2.152329 30 H 3.264949 4.380277 4.859479 4.147831 2.653996 16 17 18 19 20 16 C 0.000000 17 H 2.168309 0.000000 18 H 3.025641 2.973693 0.000000 19 H 3.629825 4.258516 2.370049 0.000000 20 H 3.301868 4.965442 3.462348 2.334306 0.000000 21 H 2.709257 4.451212 4.056326 2.854861 1.767155 22 H 2.915416 3.442195 3.050727 1.773349 2.957115 23 H 3.195822 2.347959 1.776503 2.572670 4.267710 24 H 2.191243 1.772808 2.288727 4.213431 4.512246 25 H 4.877367 5.661696 5.342308 6.998819 6.035066 26 H 5.260675 6.010839 4.436700 5.990871 5.274239 27 H 5.374403 7.034204 5.548943 5.983040 4.196532 28 H 4.067653 5.728986 3.870171 3.661698 1.893589 29 H 1.084901 2.439971 3.829363 3.984378 3.721303 30 H 2.732188 3.970311 4.415940 5.664801 4.632224 21 22 23 24 25 21 H 0.000000 22 H 2.291907 0.000000 23 H 4.206707 2.372404 0.000000 24 H 4.578336 4.067255 2.841928 0.000000 25 H 6.644814 7.323637 6.671427 4.063611 0.000000 26 H 6.443620 6.879183 6.122602 4.265775 2.424048 27 H 5.409249 6.786460 7.103764 5.641492 3.825079 28 H 3.444083 4.611220 5.250743 4.688273 4.902622 29 H 2.589978 2.803553 3.558198 3.084725 5.816549 30 H 4.680148 5.499098 5.322795 2.858080 2.449228 26 27 28 29 30 26 H 0.000000 27 H 3.088543 0.000000 28 H 3.828721 2.425402 0.000000 29 H 6.328921 6.201780 4.806745 0.000000 30 H 3.824532 4.118974 4.217683 3.511501 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 2.709190 1.206115 -0.200245 2 6 0 1.262864 1.116238 -0.577494 3 6 0 0.514292 0.002563 -0.435687 4 6 0 1.074802 -1.266858 0.154293 5 6 0 2.609695 -1.284190 0.185761 6 6 0 3.161833 0.049513 0.703640 7 1 0 3.316503 1.215859 -1.130856 8 1 0 0.673250 -1.377313 1.183157 9 1 0 2.964845 -2.117657 0.818401 10 1 0 4.264691 0.015232 0.755108 11 6 0 -1.953885 1.527880 0.604716 12 6 0 -2.409695 0.163538 1.262034 13 6 0 -2.703159 -1.030572 0.297452 14 6 0 -1.728136 -1.227606 -0.927421 15 6 0 -0.877124 0.009152 -0.877723 16 6 0 -1.717853 1.095824 -0.799791 17 1 0 -2.737214 2.296135 0.690753 18 1 0 -1.608467 -0.146304 1.956956 19 1 0 -2.708284 -1.957377 0.895095 20 1 0 -1.141630 -2.155285 -0.824036 21 1 0 -2.308562 -1.326258 -1.860289 22 1 0 -3.723214 -0.903818 -0.107251 23 1 0 -3.312727 0.346916 1.866442 24 1 0 -1.061165 1.914007 1.123978 25 1 0 2.909729 2.174017 0.300977 26 1 0 2.807288 0.224200 1.737545 27 1 0 2.999918 -1.478237 -0.832222 28 1 0 0.706691 -2.147234 -0.412547 29 1 0 -2.541360 1.227066 -1.493781 30 1 0 0.842771 2.026465 -1.004637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983991 0.6144756 0.5477882 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 412.5585107823 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000919 0.000307 0.000029 Ang= -0.11 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) = 0.669739216008E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031628 0.000044859 -0.000029475 2 6 0.000000778 0.000030524 0.000082513 3 6 0.000034373 -0.000055825 0.000077829 4 6 -0.000050081 0.000104269 -0.000173845 5 6 -0.000024120 0.000062939 0.000007628 6 6 0.000061319 -0.000050571 0.000035290 7 1 -0.000014837 -0.000024889 -0.000006634 8 1 0.000029924 -0.000035791 0.000063794 9 1 0.000005739 0.000011665 -0.000031426 10 1 -0.000040346 0.000010907 0.000006886 11 6 0.000064974 -0.000008618 -0.000074275 12 6 -0.000047990 0.000012378 -0.000013618 13 6 -0.000080898 -0.000004906 -0.000044224 14 6 0.000172336 -0.000058101 -0.000062015 15 6 0.000114826 -0.000085928 -0.000124489 16 6 -0.000039585 0.000089978 0.000126764 17 1 -0.000054902 0.000048866 0.000010004 18 1 0.000009835 -0.000013590 -0.000024506 19 1 0.000003926 -0.000014386 -0.000020379 20 1 -0.000084992 0.000047784 0.000034407 21 1 -0.000044918 -0.000033380 0.000090837 22 1 -0.000013885 -0.000008642 0.000006040 23 1 -0.000011794 -0.000000088 -0.000014986 24 1 -0.000020940 0.000007054 0.000012857 25 1 0.000023834 -0.000038173 0.000040003 26 1 -0.000010498 -0.000003616 0.000001470 27 1 0.000004328 -0.000026159 -0.000005160 28 1 0.000003439 -0.000051668 0.000087482 29 1 -0.000003524 0.000001685 0.000019570 30 1 -0.000017948 0.000041424 -0.000078340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173845 RMS 0.000053886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141215 RMS 0.000029961 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= -7.74D-06 DEPred=-6.80D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 5.0454D-01 2.3337D-01 Trust test= 1.14D+00 RLast= 7.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00144 0.00324 0.00527 0.00577 0.01180 Eigenvalues --- 0.01274 0.01493 0.01705 0.01804 0.01881 Eigenvalues --- 0.02477 0.02662 0.03010 0.03132 0.03651 Eigenvalues --- 0.04159 0.04203 0.04722 0.04866 0.04974 Eigenvalues --- 0.05177 0.05243 0.05368 0.05723 0.05917 Eigenvalues --- 0.06070 0.06785 0.07261 0.07433 0.07505 Eigenvalues --- 0.07922 0.07972 0.07978 0.08045 0.08986 Eigenvalues --- 0.09020 0.09479 0.09515 0.09541 0.10943 Eigenvalues --- 0.11839 0.12198 0.12532 0.13598 0.16004 Eigenvalues --- 0.16550 0.18658 0.19113 0.19639 0.22143 Eigenvalues --- 0.22679 0.23198 0.24693 0.24979 0.25167 Eigenvalues --- 0.26009 0.28030 0.28078 0.28321 0.30998 Eigenvalues --- 0.31737 0.32113 0.32482 0.32588 0.32731 Eigenvalues --- 0.32821 0.32877 0.32934 0.33132 0.33138 Eigenvalues --- 0.33174 0.33187 0.33312 0.33385 0.33406 Eigenvalues --- 0.33453 0.33532 0.33671 0.33920 0.34870 Eigenvalues --- 0.35495 0.38429 0.47623 0.54336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.81776355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21185 -0.17423 -0.13050 0.09288 Iteration 1 RMS(Cart)= 0.00284402 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 -0.00004 -0.00007 0.00006 -0.00001 2.82970 R2 2.90282 0.00001 -0.00005 0.00014 0.00010 2.90292 R3 2.10003 0.00001 0.00008 0.00001 0.00009 2.10012 R4 2.09434 0.00004 0.00000 0.00014 0.00014 2.09448 R5 2.54990 -0.00007 0.00003 -0.00011 -0.00008 2.54982 R6 2.05923 0.00000 0.00004 0.00000 0.00004 2.05927 R7 2.84947 0.00002 0.00004 -0.00006 -0.00002 2.84945 R8 2.75892 -0.00001 -0.00022 0.00009 -0.00013 2.75879 R9 2.90132 0.00001 -0.00001 -0.00011 -0.00012 2.90120 R10 2.09752 0.00007 -0.00006 0.00025 0.00019 2.09771 R11 2.09741 -0.00007 0.00011 -0.00031 -0.00021 2.09720 R12 2.89802 0.00005 0.00000 0.00011 0.00012 2.89813 R13 2.08816 -0.00002 0.00002 -0.00007 -0.00005 2.08811 R14 2.09258 -0.00001 0.00000 -0.00003 -0.00004 2.09255 R15 2.08737 0.00004 0.00002 0.00013 0.00015 2.08752 R16 2.09169 0.00000 0.00004 -0.00004 0.00001 2.09170 R17 2.98867 -0.00008 0.00012 -0.00034 -0.00022 2.98845 R18 2.81247 -0.00010 0.00002 -0.00037 -0.00035 2.81212 R19 2.07975 -0.00007 0.00002 -0.00025 -0.00024 2.07951 R20 2.08357 0.00002 0.00001 0.00006 0.00007 2.08364 R21 2.95332 -0.00003 0.00007 -0.00020 -0.00013 2.95320 R22 2.08803 -0.00003 0.00000 -0.00010 -0.00010 2.08793 R23 2.08248 -0.00002 0.00002 -0.00006 -0.00005 2.08243 R24 2.98182 -0.00011 0.00000 -0.00053 -0.00052 2.98130 R25 2.08399 -0.00002 0.00003 -0.00009 -0.00006 2.08393 R26 2.08758 -0.00001 0.00001 -0.00005 -0.00004 2.08754 R27 2.83853 -0.00006 0.00013 -0.00024 -0.00011 2.83842 R28 2.08322 0.00009 0.00013 0.00028 0.00041 2.08363 R29 2.08459 -0.00011 0.00003 -0.00037 -0.00034 2.08425 R30 2.60052 -0.00014 0.00002 -0.00033 -0.00031 2.60022 R31 2.05017 -0.00002 0.00012 -0.00008 0.00004 2.05020 A1 1.96890 0.00000 0.00037 0.00028 0.00064 1.96954 A2 1.89379 0.00001 -0.00019 0.00004 -0.00015 1.89364 A3 1.91892 -0.00002 -0.00009 -0.00025 -0.00034 1.91858 A4 1.91593 0.00000 0.00005 -0.00012 -0.00006 1.91587 A5 1.91573 0.00001 -0.00019 0.00002 -0.00017 1.91557 A6 1.84646 0.00000 0.00003 0.00000 0.00003 1.84649 A7 2.16386 0.00002 0.00011 0.00023 0.00033 2.16419 A8 2.00532 -0.00001 -0.00009 -0.00009 -0.00018 2.00514 A9 2.11383 -0.00002 0.00000 -0.00016 -0.00016 2.11367 A10 2.12907 0.00000 -0.00019 -0.00029 -0.00049 2.12858 A11 2.08653 -0.00002 -0.00004 0.00010 0.00007 2.08660 A12 2.06751 0.00002 0.00024 0.00018 0.00043 2.06793 A13 1.97050 0.00001 -0.00047 -0.00040 -0.00088 1.96962 A14 1.88807 -0.00001 -0.00025 -0.00019 -0.00044 1.88763 A15 1.92267 0.00000 0.00053 0.00036 0.00090 1.92357 A16 1.91936 -0.00001 -0.00013 0.00009 -0.00003 1.91933 A17 1.91037 0.00002 0.00042 0.00030 0.00073 1.91109 A18 1.84885 -0.00001 -0.00009 -0.00016 -0.00025 1.84860 A19 1.93589 -0.00004 -0.00031 -0.00052 -0.00084 1.93505 A20 1.91938 0.00001 0.00009 0.00016 0.00026 1.91963 A21 1.91286 0.00001 0.00008 -0.00001 0.00008 1.91294 A22 1.92507 0.00001 -0.00001 0.00035 0.00034 1.92541 A23 1.91343 0.00001 0.00008 -0.00003 0.00005 1.91348 A24 1.85551 -0.00001 0.00008 0.00008 0.00016 1.85567 A25 1.92838 -0.00001 0.00023 -0.00013 0.00010 1.92848 A26 1.92303 0.00000 -0.00015 0.00006 -0.00009 1.92294 A27 1.91391 0.00001 0.00002 0.00010 0.00012 1.91403 A28 1.92646 0.00000 -0.00008 -0.00002 -0.00010 1.92636 A29 1.91491 0.00001 -0.00001 0.00004 0.00004 1.91495 A30 1.85582 0.00000 -0.00001 -0.00005 -0.00006 1.85576 A31 1.75941 -0.00002 -0.00016 -0.00024 -0.00040 1.75900 A32 1.94397 0.00002 0.00014 0.00010 0.00024 1.94421 A33 1.91742 -0.00002 -0.00010 -0.00011 -0.00021 1.91721 A34 1.97067 0.00001 0.00029 0.00013 0.00042 1.97109 A35 2.00171 0.00001 -0.00020 0.00001 -0.00019 2.00151 A36 1.87026 0.00000 0.00002 0.00010 0.00012 1.87038 A37 2.04512 0.00002 -0.00002 -0.00006 -0.00009 2.04503 A38 1.86953 -0.00001 0.00004 -0.00005 -0.00001 1.86952 A39 1.89713 -0.00001 -0.00002 -0.00009 -0.00011 1.89702 A40 1.88607 0.00000 0.00002 0.00012 0.00014 1.88621 A41 1.88787 0.00000 -0.00002 -0.00001 -0.00003 1.88783 A42 1.87123 0.00001 0.00001 0.00011 0.00012 1.87135 A43 2.04709 0.00000 -0.00012 0.00003 -0.00009 2.04700 A44 1.88444 -0.00001 0.00001 0.00006 0.00007 1.88451 A45 1.88791 0.00001 0.00001 -0.00008 -0.00007 1.88785 A46 1.89506 0.00000 0.00004 -0.00001 0.00003 1.89509 A47 1.87603 0.00000 0.00010 -0.00002 0.00008 1.87611 A48 1.86573 0.00000 -0.00004 0.00002 -0.00002 1.86571 A49 1.79424 -0.00005 0.00009 -0.00025 -0.00016 1.79408 A50 1.94017 0.00000 -0.00026 0.00013 -0.00013 1.94004 A51 1.92037 0.00003 0.00033 0.00001 0.00034 1.92071 A52 1.96963 0.00000 -0.00046 -0.00034 -0.00080 1.96883 A53 1.98200 0.00001 0.00022 0.00013 0.00035 1.98235 A54 1.85875 0.00001 0.00009 0.00031 0.00039 1.85914 A55 2.14868 -0.00003 -0.00010 -0.00037 -0.00046 2.14822 A56 2.17568 -0.00004 -0.00003 -0.00016 -0.00019 2.17550 A57 1.88170 0.00006 -0.00013 0.00005 -0.00008 1.88162 A58 1.96013 0.00000 -0.00009 0.00001 -0.00008 1.96005 A59 2.03551 0.00002 0.00012 0.00008 0.00019 2.03570 A60 2.12120 -0.00001 -0.00010 0.00013 0.00003 2.12123 D1 -0.27110 0.00002 0.00141 0.00292 0.00433 -0.26677 D2 2.89084 0.00002 0.00086 0.00414 0.00500 2.89584 D3 1.85571 0.00002 0.00159 0.00298 0.00457 1.86028 D4 -1.26554 0.00002 0.00104 0.00420 0.00524 -1.26030 D5 -2.41572 0.00002 0.00146 0.00288 0.00434 -2.41138 D6 0.74622 0.00003 0.00092 0.00409 0.00501 0.75123 D7 0.76865 0.00001 -0.00197 -0.00192 -0.00389 0.76476 D8 2.90204 0.00001 -0.00202 -0.00200 -0.00402 2.89802 D9 -1.34422 0.00001 -0.00212 -0.00196 -0.00408 -1.34830 D10 -1.34561 0.00000 -0.00201 -0.00208 -0.00409 -1.34970 D11 0.78778 -0.00001 -0.00207 -0.00215 -0.00422 0.78356 D12 2.82470 -0.00001 -0.00216 -0.00212 -0.00428 2.82042 D13 2.91505 -0.00001 -0.00197 -0.00203 -0.00400 2.91105 D14 -1.23474 -0.00001 -0.00202 -0.00210 -0.00413 -1.23887 D15 0.80218 -0.00001 -0.00212 -0.00207 -0.00419 0.79799 D16 0.02293 -0.00004 0.00148 -0.00094 0.00054 0.02347 D17 -3.10552 -0.00005 -0.00052 0.00028 -0.00024 -3.10577 D18 -3.14022 -0.00004 0.00206 -0.00223 -0.00017 -3.14039 D19 0.01451 -0.00005 0.00006 -0.00101 -0.00095 0.01356 D20 -0.28734 0.00001 -0.00354 -0.00208 -0.00562 -0.29295 D21 1.84085 -0.00001 -0.00418 -0.00236 -0.00654 1.83431 D22 -2.42891 -0.00003 -0.00414 -0.00246 -0.00660 -2.43551 D23 2.84126 0.00003 -0.00156 -0.00329 -0.00485 2.83641 D24 -1.31374 0.00001 -0.00221 -0.00356 -0.00577 -1.31951 D25 0.69969 -0.00001 -0.00217 -0.00366 -0.00583 0.69386 D26 2.99621 0.00002 0.00050 -0.00079 -0.00028 2.99592 D27 -0.60806 -0.00001 -0.00025 -0.00214 -0.00239 -0.61045 D28 -0.13271 0.00001 -0.00142 0.00039 -0.00103 -0.13374 D29 2.54620 -0.00002 -0.00217 -0.00096 -0.00314 2.54307 D30 0.79083 0.00001 0.00270 0.00289 0.00559 0.79642 D31 2.92503 0.00000 0.00255 0.00308 0.00563 2.93066 D32 -1.32435 0.00000 0.00275 0.00327 0.00602 -1.31834 D33 -1.31965 0.00002 0.00344 0.00333 0.00677 -1.31287 D34 0.81455 0.00002 0.00328 0.00353 0.00681 0.82137 D35 2.84836 0.00002 0.00348 0.00371 0.00720 2.85555 D36 2.93925 0.00003 0.00337 0.00330 0.00667 2.94592 D37 -1.20973 0.00003 0.00322 0.00349 0.00671 -1.20302 D38 0.82407 0.00003 0.00342 0.00368 0.00710 0.83116 D39 -1.04374 -0.00001 -0.00006 -0.00085 -0.00091 -1.04465 D40 3.10807 -0.00001 0.00003 -0.00082 -0.00079 3.10728 D41 1.06854 0.00000 0.00010 -0.00077 -0.00067 1.06787 D42 3.10856 0.00000 0.00004 -0.00094 -0.00090 3.10767 D43 0.97719 0.00000 0.00013 -0.00091 -0.00078 0.97641 D44 -1.06234 0.00000 0.00020 -0.00086 -0.00066 -1.06300 D45 1.07111 -0.00001 -0.00011 -0.00122 -0.00132 1.06979 D46 -1.06026 -0.00001 -0.00001 -0.00119 -0.00120 -1.06146 D47 -3.09980 0.00000 0.00006 -0.00114 -0.00109 -3.10088 D48 -0.17734 0.00000 0.00018 -0.00027 -0.00009 -0.17743 D49 1.94361 0.00000 0.00022 -0.00019 0.00003 1.94364 D50 -2.32305 -0.00001 0.00024 -0.00013 0.00011 -2.32294 D51 1.91746 0.00001 0.00049 -0.00021 0.00028 1.91775 D52 -2.24477 0.00001 0.00053 -0.00013 0.00040 -2.24437 D53 -0.22824 0.00000 0.00055 -0.00007 0.00048 -0.22776 D54 -2.29625 0.00001 0.00054 -0.00010 0.00044 -2.29581 D55 -0.17530 0.00001 0.00058 -0.00002 0.00056 -0.17474 D56 1.84123 0.00000 0.00060 0.00004 0.00064 1.84187 D57 -0.91692 0.00002 -0.00052 -0.00002 -0.00054 -0.91746 D58 1.64766 0.00003 -0.00068 0.00036 -0.00032 1.64734 D59 -2.99250 0.00000 -0.00072 -0.00005 -0.00077 -2.99327 D60 -0.42792 0.00001 -0.00089 0.00033 -0.00056 -0.42847 D61 1.14136 -0.00001 -0.00083 -0.00030 -0.00113 1.14023 D62 -2.57724 0.00000 -0.00099 0.00008 -0.00091 -2.57815 D63 0.70445 0.00000 0.00031 0.00066 0.00097 0.70542 D64 2.85072 0.00000 0.00029 0.00071 0.00100 2.85172 D65 -1.41932 -0.00001 0.00026 0.00073 0.00099 -1.41833 D66 -1.40787 0.00001 0.00026 0.00067 0.00094 -1.40693 D67 0.73840 0.00000 0.00024 0.00073 0.00097 0.73937 D68 2.75155 0.00000 0.00021 0.00074 0.00095 2.75249 D69 2.85489 0.00000 0.00025 0.00049 0.00074 2.85563 D70 -1.28202 0.00000 0.00023 0.00054 0.00077 -1.28126 D71 0.73112 0.00000 0.00020 0.00055 0.00075 0.73187 D72 -0.14505 -0.00001 -0.00052 -0.00049 -0.00101 -0.14606 D73 1.96677 -0.00004 -0.00114 -0.00097 -0.00211 1.96466 D74 -2.26168 -0.00001 -0.00099 -0.00050 -0.00149 -2.26317 D75 -2.28588 0.00000 -0.00048 -0.00058 -0.00106 -2.28694 D76 -0.17406 -0.00003 -0.00111 -0.00106 -0.00216 -0.17622 D77 1.88067 0.00000 -0.00095 -0.00059 -0.00154 1.87913 D78 1.98486 0.00000 -0.00051 -0.00058 -0.00109 1.98377 D79 -2.18649 -0.00003 -0.00113 -0.00106 -0.00220 -2.18869 D80 -0.13177 0.00000 -0.00098 -0.00060 -0.00158 -0.13334 D81 1.86058 -0.00006 -0.00023 -0.00100 -0.00123 1.85935 D82 -0.88511 -0.00002 0.00039 0.00018 0.00058 -0.88453 D83 -0.23096 -0.00003 0.00026 -0.00083 -0.00057 -0.23154 D84 -2.97666 0.00001 0.00088 0.00035 0.00123 -2.97542 D85 -2.34857 -0.00005 0.00033 -0.00108 -0.00075 -2.34932 D86 1.18892 0.00000 0.00095 0.00011 0.00106 1.18998 D87 -1.09420 0.00008 0.00088 0.00157 0.00245 -1.09175 D88 2.65655 0.00005 0.00097 0.00119 0.00216 2.65871 D89 1.64384 0.00003 0.00022 0.00030 0.00053 1.64437 D90 -0.88860 0.00001 0.00031 -0.00007 0.00024 -0.88836 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017498 0.001800 NO RMS Displacement 0.002845 0.001200 NO Predicted change in Energy=-1.486960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740725 -1.070678 -0.389416 2 6 0 -1.291443 -0.948749 -0.745727 3 6 0 -0.514678 0.098544 -0.398684 4 6 0 -1.044268 1.247985 0.421055 5 6 0 -2.578277 1.301689 0.451355 6 6 0 -3.168630 -0.089485 0.712373 7 1 0 -3.345020 -0.894342 -1.305275 8 1 0 -0.647958 1.148222 1.453149 9 1 0 -2.916047 2.013377 1.226204 10 1 0 -4.270597 -0.035450 0.767492 11 6 0 1.907792 -1.657070 0.335980 12 6 0 2.395176 -0.451614 1.236108 13 6 0 2.723936 0.893140 0.510999 14 6 0 1.759662 1.340795 -0.654640 15 6 0 0.877415 0.138864 -0.836555 16 6 0 1.689979 -0.964349 -0.962931 17 1 0 2.670344 -2.448294 0.277435 18 1 0 1.598813 -0.255968 1.976578 19 1 0 2.750944 1.691790 1.270951 20 1 0 1.195632 2.247110 -0.378576 21 1 0 2.346016 1.597707 -1.552779 22 1 0 3.741979 0.816934 0.088984 23 1 0 3.290287 -0.768006 1.795590 24 1 0 1.002603 -2.109303 0.774015 25 1 0 -2.966216 -2.109143 -0.074476 26 1 0 -2.825731 -0.462020 1.696660 27 1 0 -2.955543 1.690793 -0.514275 28 1 0 -0.647531 2.209581 0.034319 29 1 0 2.513296 -0.984821 -1.669176 30 1 0 -0.893864 -1.772741 -1.337722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497411 0.000000 3 C 2.514448 1.349305 0.000000 4 C 2.985134 2.499623 1.507864 0.000000 5 C 2.522183 2.855419 2.535462 1.535248 0.000000 6 C 1.536158 2.527493 2.883273 2.527174 1.533627 7 H 1.111334 2.129139 3.133459 3.586537 2.914824 8 H 3.563459 3.105868 2.132809 1.110059 2.180201 9 H 3.486023 3.911782 3.474683 2.176614 1.104979 10 H 2.179597 3.464002 3.935080 3.489474 2.179869 11 C 4.741178 3.450640 3.080629 4.142612 5.375164 12 C 5.422457 4.214970 3.382671 3.922081 5.331523 13 C 5.876210 4.592949 3.456519 3.785943 5.318264 14 C 5.112634 3.815698 2.604097 3.004622 4.476882 15 C 3.841075 2.427983 1.459890 2.550411 3.866870 16 C 4.468932 2.989364 2.511698 3.779675 5.035190 17 H 5.623361 4.357896 4.133749 5.242275 6.452956 18 H 5.009319 4.030443 3.199124 3.415758 4.711760 19 H 6.367611 5.232622 3.998800 3.914450 5.405970 20 H 5.148081 4.066185 2.746252 2.579692 3.978065 21 H 5.860770 4.512968 3.429722 3.938572 5.324739 22 H 6.768855 5.399048 4.344310 4.817077 6.349168 23 H 6.421757 5.242443 4.476997 4.974126 6.366368 24 H 4.055221 2.986494 2.924372 3.947865 4.955974 25 H 1.108352 2.145217 3.314970 3.899967 3.472861 26 H 2.174720 2.925098 3.169490 2.779370 2.173174 27 H 2.772626 3.128894 2.916581 2.173453 1.107328 28 H 3.914218 3.316345 2.159078 1.109789 2.173929 29 H 5.408317 3.915367 3.457811 4.691561 5.970670 30 H 2.191591 1.089720 2.127741 3.498672 3.935755 6 7 8 9 10 6 C 0.000000 7 H 2.179406 0.000000 8 H 2.904214 4.365217 0.000000 9 H 2.179414 3.879076 2.438078 0.000000 10 H 1.104667 2.427087 3.872302 2.498582 0.000000 11 C 5.326261 5.555854 3.955956 6.126508 6.402215 12 C 5.600122 6.293209 3.444887 5.855371 6.695172 13 C 5.977327 6.582262 3.510325 5.794468 7.060564 14 C 5.310601 5.610432 3.205697 5.084506 6.346695 15 C 4.338410 4.372205 2.930582 4.707349 5.394941 16 C 5.213263 5.047109 3.970686 5.905475 6.275801 17 H 6.312430 6.411267 5.032729 7.212103 7.364689 18 H 4.935023 5.968214 2.700687 5.108518 5.996708 19 H 6.206956 7.105336 3.446911 5.676285 7.248370 20 H 5.069184 5.598662 2.821630 4.419938 6.033508 21 H 6.195874 6.217673 4.266324 5.965303 7.199335 22 H 6.997623 7.422802 4.608931 6.859596 8.086304 23 H 6.584175 7.325205 4.393059 6.824872 7.665546 24 H 4.634938 4.970050 3.714438 5.705855 5.666353 25 H 2.176952 1.770339 4.279998 4.323130 2.590468 26 H 1.106880 3.077041 2.719352 2.521324 1.770016 27 H 2.172432 2.731354 3.080599 1.770562 2.520358 28 H 3.478706 4.324962 1.771881 2.570068 4.324848 29 H 6.225567 5.870305 4.928723 6.844720 7.270479 30 H 3.494396 2.603998 4.047402 4.999763 4.341939 11 12 13 14 15 11 C 0.000000 12 C 1.581422 0.000000 13 C 2.683337 1.562764 0.000000 14 C 3.160770 2.681704 1.577635 0.000000 15 C 2.379474 2.635942 2.407171 1.502029 0.000000 16 C 1.488112 2.365581 2.586852 2.326712 1.375976 17 H 1.100431 2.231927 3.350016 4.006907 3.339005 18 H 2.179476 1.104883 2.175839 3.082017 2.930875 19 H 3.577700 2.173009 1.102768 2.194023 3.219203 20 H 4.032417 3.365891 2.227171 1.102610 2.180759 21 H 3.788539 3.461217 2.213236 1.102937 2.190431 22 H 3.089652 2.176922 1.104679 2.181052 3.085795 23 H 2.198224 1.101975 2.174934 3.576797 3.684094 24 H 1.102614 2.213757 3.470855 3.810167 2.768368 25 H 4.912107 5.762773 6.460210 5.879845 4.517499 26 H 5.068120 5.241191 5.834471 5.459357 4.526757 27 H 5.965162 6.023615 5.826141 4.730260 4.147761 28 H 4.644531 4.217146 3.650620 2.650289 2.715097 29 H 2.199820 2.956169 2.885181 2.646835 2.152216 30 H 3.265569 4.380383 4.859338 4.147518 2.653834 16 17 18 19 20 16 C 0.000000 17 H 2.168344 0.000000 18 H 3.025034 2.973476 0.000000 19 H 3.629181 4.258388 2.370459 0.000000 20 H 3.301412 4.965073 3.460449 2.334163 0.000000 21 H 2.709693 4.452527 4.055957 2.854167 1.767445 22 H 2.913795 3.441748 3.050785 1.773293 2.957685 23 H 3.195149 2.347869 1.776520 2.572301 4.266791 24 H 2.190978 1.772813 2.288335 4.213307 4.510440 25 H 4.876479 5.657709 5.336719 6.995940 6.032445 26 H 5.264731 6.013844 4.438176 5.993282 5.274216 27 H 5.369538 7.029186 5.544041 5.979217 4.190484 28 H 4.065992 5.723915 3.859710 3.653354 1.889217 29 H 1.084921 2.440433 3.828711 3.983098 3.721192 30 H 2.733168 3.970981 4.415725 5.665049 4.630892 21 22 23 24 25 21 H 0.000000 22 H 2.292096 0.000000 23 H 4.207115 2.372460 0.000000 24 H 4.578281 4.066487 2.841865 0.000000 25 H 6.644240 7.320418 6.666305 4.058504 0.000000 26 H 6.445797 6.881509 6.124467 4.268601 2.422741 27 H 5.403118 6.781177 7.098702 5.636252 3.825316 28 H 3.443050 4.605459 5.241613 4.682184 4.903010 29 H 2.590556 2.801270 3.557433 3.084775 5.816547 30 H 4.680063 5.498450 5.322994 2.858198 2.450224 26 27 28 29 30 26 H 0.000000 27 H 3.088639 0.000000 28 H 3.826929 2.428378 0.000000 29 H 6.333039 6.196847 4.805926 0.000000 30 H 3.828522 4.113958 4.219249 3.512751 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 2.708622 1.206382 -0.198846 2 6 0 1.262660 1.116157 -0.577387 3 6 0 0.513573 0.002922 -0.435259 4 6 0 1.073473 -1.265555 0.157304 5 6 0 2.608386 -1.284699 0.183093 6 6 0 3.162773 0.047806 0.701837 7 1 0 3.316451 1.219880 -1.129129 8 1 0 0.675648 -1.370656 1.188284 9 1 0 2.965162 -2.119802 0.812610 10 1 0 4.265819 0.012640 0.750239 11 6 0 -1.952856 1.527676 0.604993 12 6 0 -2.408065 0.163137 1.262041 13 6 0 -2.702568 -1.030336 0.297094 14 6 0 -1.728086 -1.227380 -0.927851 15 6 0 -0.877406 0.009549 -0.878446 16 6 0 -1.718362 1.095776 -0.799625 17 1 0 -2.735682 2.296118 0.692339 18 1 0 -1.606238 -0.147031 1.956041 19 1 0 -2.708211 -1.957390 0.894284 20 1 0 -1.140540 -2.154587 -0.823807 21 1 0 -2.308407 -1.326795 -1.860489 22 1 0 -3.722624 -0.902666 -0.107261 23 1 0 -3.310559 0.346354 1.867256 24 1 0 -1.059278 1.913072 1.123400 25 1 0 2.907447 2.173095 0.305513 26 1 0 2.811237 0.220882 1.737043 27 1 0 2.994723 -1.476654 -0.836746 28 1 0 0.701407 -2.147742 -0.403895 29 1 0 -2.542572 1.226827 -1.492847 30 1 0 0.843354 2.025836 -1.006523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7989661 0.6147226 0.5480047 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 412.6015225111 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000111 0.000062 Ang= -0.02 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) = 0.669718176407E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002920 0.000028208 -0.000027603 2 6 -0.000024335 0.000004557 0.000024746 3 6 -0.000041811 -0.000033901 0.000070131 4 6 -0.000021015 0.000064247 -0.000084171 5 6 -0.000019343 0.000036989 0.000022216 6 6 0.000013889 -0.000027182 0.000015270 7 1 -0.000005931 -0.000025315 0.000017582 8 1 0.000018737 -0.000000815 0.000047889 9 1 0.000002940 -0.000005317 -0.000028393 10 1 -0.000005188 0.000001546 0.000006545 11 6 0.000019520 -0.000071381 0.000005919 12 6 0.000025443 0.000000614 0.000072923 13 6 0.000010308 0.000024275 0.000035624 14 6 0.000027540 0.000082367 -0.000054455 15 6 0.000089908 -0.000023645 -0.000103840 16 6 -0.000011908 -0.000008058 -0.000076775 17 1 -0.000016724 0.000014134 0.000001733 18 1 -0.000001166 0.000000821 0.000001368 19 1 0.000012441 -0.000000504 0.000005438 20 1 -0.000032269 0.000036745 -0.000004982 21 1 -0.000014101 -0.000009644 0.000036447 22 1 0.000014812 -0.000004671 0.000001737 23 1 0.000003115 0.000002796 0.000012338 24 1 -0.000013084 -0.000025773 0.000014568 25 1 0.000019101 -0.000015629 0.000027468 26 1 -0.000010974 0.000000665 -0.000013326 27 1 -0.000002331 -0.000008867 -0.000005234 28 1 -0.000004497 -0.000037668 0.000032837 29 1 -0.000015694 -0.000024734 0.000003934 30 1 -0.000020305 0.000025139 -0.000057936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103840 RMS 0.000032561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107805 RMS 0.000021166 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= -2.10D-06 DEPred=-1.49D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3228D-02 Trust test= 1.41D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.00324 0.00515 0.00575 0.01127 Eigenvalues --- 0.01270 0.01500 0.01554 0.01732 0.01849 Eigenvalues --- 0.02458 0.02666 0.02891 0.03152 0.03668 Eigenvalues --- 0.04110 0.04190 0.04722 0.04861 0.04975 Eigenvalues --- 0.05169 0.05240 0.05450 0.05719 0.05917 Eigenvalues --- 0.06074 0.06799 0.07269 0.07425 0.07532 Eigenvalues --- 0.07927 0.07974 0.07981 0.08038 0.08988 Eigenvalues --- 0.09022 0.09468 0.09521 0.09555 0.10946 Eigenvalues --- 0.11844 0.12197 0.12527 0.13666 0.16007 Eigenvalues --- 0.16504 0.18638 0.19119 0.19521 0.22122 Eigenvalues --- 0.22653 0.23186 0.24692 0.25090 0.25974 Eigenvalues --- 0.26006 0.27938 0.28081 0.28308 0.30945 Eigenvalues --- 0.31806 0.32101 0.32502 0.32563 0.32737 Eigenvalues --- 0.32776 0.32880 0.32962 0.33118 0.33143 Eigenvalues --- 0.33166 0.33195 0.33284 0.33364 0.33386 Eigenvalues --- 0.33429 0.33457 0.33621 0.34802 0.34966 Eigenvalues --- 0.35517 0.39873 0.49549 0.55551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.28448894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39917 -0.22670 -0.39221 0.19366 0.02609 Iteration 1 RMS(Cart)= 0.00204093 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82970 -0.00002 -0.00002 0.00004 0.00001 2.82971 R2 2.90292 -0.00001 -0.00002 0.00009 0.00007 2.90298 R3 2.10012 -0.00002 0.00006 -0.00009 -0.00003 2.10008 R4 2.09448 0.00002 0.00008 0.00004 0.00012 2.09460 R5 2.54982 0.00001 0.00010 -0.00012 -0.00003 2.54979 R6 2.05927 0.00001 0.00004 -0.00002 0.00003 2.05930 R7 2.84945 0.00003 0.00006 0.00001 0.00007 2.84952 R8 2.75879 0.00011 0.00014 0.00014 0.00028 2.75907 R9 2.90120 0.00003 0.00001 -0.00003 -0.00002 2.90118 R10 2.09771 0.00005 0.00011 0.00016 0.00027 2.09797 R11 2.09720 -0.00005 -0.00009 -0.00016 -0.00025 2.09694 R12 2.89813 0.00003 0.00006 0.00005 0.00011 2.89824 R13 2.08811 -0.00002 0.00000 -0.00012 -0.00012 2.08799 R14 2.09255 0.00000 -0.00002 0.00002 0.00000 2.09254 R15 2.08752 0.00001 0.00007 0.00000 0.00007 2.08759 R16 2.09170 -0.00002 0.00003 -0.00010 -0.00007 2.09163 R17 2.98845 0.00008 0.00007 0.00025 0.00032 2.98878 R18 2.81212 0.00008 0.00011 0.00006 0.00017 2.81230 R19 2.07951 -0.00002 -0.00011 -0.00006 -0.00017 2.07935 R20 2.08364 0.00003 0.00006 0.00006 0.00012 2.08376 R21 2.95320 0.00006 0.00006 0.00011 0.00016 2.95336 R22 2.08793 0.00000 -0.00004 0.00001 -0.00003 2.08790 R23 2.08243 0.00001 0.00000 0.00001 0.00001 2.08244 R24 2.98130 0.00009 -0.00003 0.00020 0.00017 2.98147 R25 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08392 R26 2.08754 0.00001 -0.00002 0.00007 0.00004 2.08758 R27 2.83842 0.00008 0.00017 0.00009 0.00025 2.83868 R28 2.08363 0.00005 0.00023 0.00009 0.00032 2.08395 R29 2.08425 -0.00004 -0.00017 -0.00010 -0.00027 2.08398 R30 2.60022 0.00004 0.00006 -0.00011 -0.00005 2.60017 R31 2.05020 -0.00001 0.00004 -0.00008 -0.00004 2.05016 A1 1.96954 0.00001 0.00013 0.00027 0.00041 1.96995 A2 1.89364 0.00001 0.00009 0.00007 0.00016 1.89380 A3 1.91858 -0.00002 -0.00021 -0.00021 -0.00042 1.91816 A4 1.91587 -0.00001 0.00002 0.00000 0.00002 1.91589 A5 1.91557 0.00000 -0.00009 -0.00010 -0.00020 1.91537 A6 1.84649 0.00000 0.00005 -0.00004 0.00001 1.84650 A7 2.16419 0.00002 0.00011 0.00019 0.00032 2.16450 A8 2.00514 -0.00001 -0.00010 -0.00009 -0.00020 2.00494 A9 2.11367 0.00000 -0.00002 -0.00008 -0.00011 2.11355 A10 2.12858 -0.00002 -0.00024 -0.00013 -0.00036 2.12822 A11 2.08660 0.00000 0.00011 -0.00004 0.00006 2.08666 A12 2.06793 0.00002 0.00014 0.00018 0.00031 2.06825 A13 1.96962 0.00000 -0.00035 -0.00027 -0.00061 1.96901 A14 1.88763 0.00001 -0.00039 0.00035 -0.00004 1.88759 A15 1.92357 -0.00001 0.00055 -0.00013 0.00042 1.92399 A16 1.91933 -0.00001 -0.00011 0.00011 0.00000 1.91933 A17 1.91109 0.00001 0.00045 0.00001 0.00046 1.91155 A18 1.84860 -0.00001 -0.00015 -0.00005 -0.00020 1.84840 A19 1.93505 -0.00002 -0.00042 -0.00021 -0.00063 1.93443 A20 1.91963 0.00000 0.00017 0.00006 0.00022 1.91985 A21 1.91294 0.00001 0.00004 0.00004 0.00008 1.91302 A22 1.92541 0.00001 0.00022 0.00007 0.00029 1.92570 A23 1.91348 0.00000 -0.00006 0.00006 0.00000 1.91349 A24 1.85567 0.00000 0.00007 -0.00001 0.00007 1.85574 A25 1.92848 0.00000 -0.00011 0.00010 0.00000 1.92848 A26 1.92294 0.00000 -0.00008 0.00011 0.00002 1.92296 A27 1.91403 0.00001 0.00014 -0.00010 0.00004 1.91407 A28 1.92636 0.00000 -0.00009 0.00012 0.00003 1.92639 A29 1.91495 0.00000 0.00014 -0.00013 0.00001 1.91496 A30 1.85576 0.00000 0.00001 -0.00010 -0.00009 1.85567 A31 1.75900 0.00001 -0.00005 0.00016 0.00011 1.75911 A32 1.94421 0.00001 0.00012 -0.00002 0.00010 1.94431 A33 1.91721 -0.00002 -0.00021 0.00008 -0.00014 1.91708 A34 1.97109 -0.00001 0.00026 -0.00019 0.00007 1.97116 A35 2.00151 0.00001 -0.00009 0.00007 -0.00003 2.00149 A36 1.87038 0.00000 -0.00004 -0.00007 -0.00011 1.87027 A37 2.04503 0.00001 -0.00004 0.00001 -0.00002 2.04501 A38 1.86952 -0.00001 -0.00003 -0.00002 -0.00005 1.86947 A39 1.89702 0.00001 0.00000 0.00008 0.00007 1.89709 A40 1.88621 -0.00001 0.00005 -0.00005 0.00000 1.88622 A41 1.88783 0.00000 0.00001 0.00001 0.00001 1.88785 A42 1.87135 0.00000 0.00002 -0.00003 -0.00001 1.87133 A43 2.04700 0.00001 -0.00003 0.00006 0.00003 2.04703 A44 1.88451 -0.00001 0.00007 -0.00002 0.00005 1.88456 A45 1.88785 0.00000 -0.00011 -0.00006 -0.00017 1.88768 A46 1.89509 0.00001 0.00009 0.00006 0.00015 1.89524 A47 1.87611 0.00000 0.00003 -0.00001 0.00002 1.87613 A48 1.86571 0.00000 -0.00006 -0.00004 -0.00010 1.86561 A49 1.79408 -0.00002 -0.00004 -0.00007 -0.00011 1.79397 A50 1.94004 0.00001 -0.00013 0.00023 0.00010 1.94014 A51 1.92071 0.00001 0.00023 -0.00013 0.00010 1.92081 A52 1.96883 0.00001 -0.00042 0.00002 -0.00040 1.96843 A53 1.98235 0.00000 0.00022 -0.00004 0.00018 1.98254 A54 1.85914 -0.00001 0.00013 0.00000 0.00013 1.85927 A55 2.14822 -0.00003 -0.00038 -0.00013 -0.00051 2.14771 A56 2.17550 -0.00003 -0.00034 -0.00012 -0.00046 2.17503 A57 1.88162 0.00005 -0.00005 0.00031 0.00026 1.88188 A58 1.96005 -0.00001 0.00000 0.00004 0.00004 1.96009 A59 2.03570 -0.00001 0.00011 -0.00004 0.00007 2.03577 A60 2.12123 0.00001 0.00002 0.00018 0.00020 2.12143 D1 -0.26677 0.00002 0.00158 0.00272 0.00430 -0.26248 D2 2.89584 0.00002 0.00228 0.00174 0.00403 2.89986 D3 1.86028 0.00002 0.00175 0.00294 0.00470 1.86498 D4 -1.26030 0.00002 0.00246 0.00197 0.00443 -1.25587 D5 -2.41138 0.00002 0.00176 0.00282 0.00458 -2.40681 D6 0.75123 0.00002 0.00246 0.00185 0.00431 0.75553 D7 0.76476 0.00001 -0.00095 -0.00188 -0.00283 0.76193 D8 2.89802 0.00001 -0.00119 -0.00160 -0.00279 2.89524 D9 -1.34830 0.00000 -0.00115 -0.00172 -0.00287 -1.35117 D10 -1.34970 -0.00001 -0.00117 -0.00216 -0.00332 -1.35303 D11 0.78356 -0.00001 -0.00141 -0.00187 -0.00328 0.78028 D12 2.82042 -0.00001 -0.00137 -0.00199 -0.00336 2.81706 D13 2.91105 -0.00001 -0.00119 -0.00205 -0.00324 2.90782 D14 -1.23887 -0.00001 -0.00143 -0.00176 -0.00319 -1.24206 D15 0.79799 -0.00001 -0.00139 -0.00188 -0.00327 0.79472 D16 0.02347 -0.00003 -0.00032 -0.00131 -0.00163 0.02184 D17 -3.10577 -0.00004 -0.00078 -0.00134 -0.00212 -3.10789 D18 -3.14039 -0.00003 -0.00106 -0.00028 -0.00134 3.14146 D19 0.01356 -0.00003 -0.00153 -0.00031 -0.00183 0.01173 D20 -0.29295 0.00001 -0.00155 -0.00095 -0.00249 -0.29545 D21 1.83431 0.00000 -0.00219 -0.00074 -0.00292 1.83139 D22 -2.43551 0.00000 -0.00229 -0.00067 -0.00296 -2.43847 D23 2.83641 0.00002 -0.00109 -0.00092 -0.00201 2.83440 D24 -1.31951 0.00001 -0.00173 -0.00071 -0.00244 -1.32195 D25 0.69386 0.00000 -0.00183 -0.00065 -0.00248 0.69138 D26 2.99592 0.00001 0.00086 -0.00015 0.00071 2.99664 D27 -0.61045 0.00000 -0.00133 0.00010 -0.00122 -0.61168 D28 -0.13374 0.00001 0.00041 -0.00017 0.00024 -0.13350 D29 2.54307 -0.00001 -0.00177 0.00008 -0.00169 2.54137 D30 0.79642 0.00001 0.00201 0.00160 0.00362 0.80004 D31 2.93066 0.00000 0.00212 0.00159 0.00371 2.93437 D32 -1.31834 0.00001 0.00233 0.00164 0.00397 -1.31437 D33 -1.31287 0.00000 0.00283 0.00126 0.00409 -1.30879 D34 0.82137 0.00000 0.00293 0.00125 0.00418 0.82555 D35 2.85555 0.00000 0.00314 0.00130 0.00444 2.85999 D36 2.94592 0.00001 0.00282 0.00125 0.00407 2.94999 D37 -1.20302 0.00001 0.00292 0.00123 0.00416 -1.19886 D38 0.83116 0.00001 0.00313 0.00128 0.00442 0.83558 D39 -1.04465 -0.00001 -0.00079 -0.00016 -0.00096 -1.04561 D40 3.10728 -0.00001 -0.00055 -0.00044 -0.00100 3.10628 D41 1.06787 -0.00001 -0.00059 -0.00031 -0.00091 1.06696 D42 3.10767 -0.00001 -0.00087 -0.00014 -0.00101 3.10665 D43 0.97641 0.00000 -0.00063 -0.00042 -0.00105 0.97536 D44 -1.06300 0.00000 -0.00067 -0.00029 -0.00096 -1.06396 D45 1.06979 -0.00001 -0.00105 -0.00021 -0.00126 1.06852 D46 -1.06146 0.00000 -0.00081 -0.00049 -0.00131 -1.06277 D47 -3.10088 0.00000 -0.00086 -0.00036 -0.00121 -3.10209 D48 -0.17743 0.00001 -0.00028 -0.00002 -0.00029 -0.17773 D49 1.94364 0.00000 -0.00026 -0.00009 -0.00035 1.94329 D50 -2.32294 0.00000 -0.00026 -0.00010 -0.00035 -2.32329 D51 1.91775 0.00001 0.00005 -0.00016 -0.00011 1.91764 D52 -2.24437 0.00000 0.00007 -0.00023 -0.00016 -2.24453 D53 -0.22776 0.00000 0.00008 -0.00024 -0.00016 -0.22792 D54 -2.29581 0.00000 -0.00005 -0.00021 -0.00026 -2.29607 D55 -0.17474 -0.00001 -0.00003 -0.00029 -0.00032 -0.17506 D56 1.84187 -0.00001 -0.00003 -0.00029 -0.00032 1.84155 D57 -0.91746 0.00002 0.00011 0.00037 0.00048 -0.91698 D58 1.64734 0.00002 0.00032 0.00071 0.00103 1.64836 D59 -2.99327 0.00001 -0.00012 0.00039 0.00027 -2.99301 D60 -0.42847 0.00001 0.00008 0.00073 0.00081 -0.42766 D61 1.14023 0.00002 -0.00021 0.00059 0.00038 1.14061 D62 -2.57815 0.00001 -0.00001 0.00093 0.00092 -2.57723 D63 0.70542 -0.00001 0.00036 -0.00029 0.00007 0.70549 D64 2.85172 -0.00001 0.00052 -0.00018 0.00034 2.85206 D65 -1.41833 -0.00002 0.00043 -0.00027 0.00016 -1.41817 D66 -1.40693 0.00000 0.00038 -0.00023 0.00015 -1.40678 D67 0.73937 0.00000 0.00055 -0.00013 0.00042 0.73979 D68 2.75249 -0.00001 0.00046 -0.00021 0.00024 2.75274 D69 2.85563 0.00000 0.00033 -0.00017 0.00016 2.85579 D70 -1.28126 0.00001 0.00050 -0.00007 0.00043 -1.28082 D71 0.73187 0.00000 0.00040 -0.00015 0.00025 0.73213 D72 -0.14606 -0.00001 -0.00017 0.00021 0.00004 -0.14602 D73 1.96466 -0.00001 -0.00075 0.00031 -0.00045 1.96422 D74 -2.26317 0.00000 -0.00052 0.00036 -0.00016 -2.26333 D75 -2.28694 -0.00001 -0.00032 0.00015 -0.00018 -2.28712 D76 -0.17622 -0.00001 -0.00091 0.00024 -0.00067 -0.17689 D77 1.87913 0.00000 -0.00068 0.00030 -0.00038 1.87875 D78 1.98377 -0.00001 -0.00032 0.00017 -0.00015 1.98363 D79 -2.18869 -0.00001 -0.00090 0.00026 -0.00064 -2.18933 D80 -0.13334 0.00000 -0.00067 0.00032 -0.00035 -0.13369 D81 1.85935 -0.00002 -0.00192 -0.00004 -0.00195 1.85740 D82 -0.88453 0.00000 0.00001 -0.00017 -0.00016 -0.88469 D83 -0.23154 -0.00003 -0.00153 -0.00028 -0.00181 -0.23334 D84 -2.97542 0.00000 0.00040 -0.00042 -0.00001 -2.97544 D85 -2.34932 -0.00003 -0.00155 -0.00026 -0.00181 -2.35113 D86 1.18998 0.00000 0.00038 -0.00039 -0.00001 1.18996 D87 -1.09175 0.00000 0.00201 -0.00039 0.00161 -1.09013 D88 2.65871 0.00001 0.00176 -0.00067 0.00109 2.65980 D89 1.64437 -0.00002 0.00003 -0.00026 -0.00022 1.64414 D90 -0.88836 -0.00001 -0.00021 -0.00053 -0.00074 -0.88911 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009576 0.001800 NO RMS Displacement 0.002041 0.001200 NO Predicted change in Energy=-7.480155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739675 -1.071606 -0.387362 2 6 0 -1.291246 -0.947983 -0.746575 3 6 0 -0.514150 0.099023 -0.399462 4 6 0 -1.043413 1.247545 0.421840 5 6 0 -2.577422 1.302016 0.450113 6 6 0 -3.167887 -0.088830 0.712945 7 1 0 -3.346054 -0.898865 -1.302507 8 1 0 -0.648559 1.145197 1.454390 9 1 0 -2.916047 2.015237 1.223087 10 1 0 -4.269905 -0.034723 0.767730 11 6 0 1.906844 -1.657027 0.334713 12 6 0 2.393263 -0.451774 1.235932 13 6 0 2.722957 0.893274 0.511604 14 6 0 1.760001 1.341462 -0.655038 15 6 0 0.877806 0.139520 -0.838236 16 6 0 1.690142 -0.963867 -0.964255 17 1 0 2.669344 -2.448214 0.276657 18 1 0 1.595986 -0.256350 1.975454 19 1 0 2.749463 1.691653 1.271849 20 1 0 1.195272 2.247611 -0.379180 21 1 0 2.347242 1.598782 -1.552304 22 1 0 3.741467 0.816920 0.090684 23 1 0 3.287666 -0.768348 1.796454 24 1 0 1.001219 -2.109468 0.771797 25 1 0 -2.962297 -2.109841 -0.069408 26 1 0 -2.825327 -0.459949 1.697844 27 1 0 -2.953389 1.689207 -0.516792 28 1 0 -0.645188 2.209505 0.037934 29 1 0 2.513720 -0.984788 -1.670151 30 1 0 -0.894487 -1.770825 -1.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497419 0.000000 3 C 2.514653 1.349292 0.000000 4 C 2.985059 2.499392 1.507899 0.000000 5 C 2.522255 2.854611 2.534968 1.535236 0.000000 6 C 1.536193 2.527869 2.883584 2.526664 1.533683 7 H 1.111317 2.129250 3.135435 3.589235 2.916565 8 H 3.560763 3.104625 2.132912 1.110200 2.180293 9 H 3.486151 3.911549 3.474716 2.176719 1.104916 10 H 2.179671 3.464040 3.935216 3.489141 2.179967 11 C 4.738592 3.449596 3.079600 4.141032 5.373815 12 C 5.419071 4.213332 3.380967 3.919333 5.329258 13 C 5.874457 4.592066 3.455393 3.784060 5.316471 14 C 5.112889 3.815763 2.603985 3.004599 4.476176 15 C 3.841391 2.428138 1.460036 2.550803 3.866502 16 C 4.468523 2.989367 2.511499 3.779408 5.034557 17 H 5.620806 4.357060 4.132818 5.240637 6.451578 18 H 5.004548 4.027891 3.196747 3.412015 4.708769 19 H 6.365471 5.231543 3.997614 3.912244 5.403958 20 H 5.147920 4.065658 2.745718 2.579433 3.976819 21 H 5.862149 4.513736 3.430144 3.939182 5.324478 22 H 6.767589 5.398526 4.343488 4.815618 6.347665 23 H 6.417932 5.240773 4.475286 4.971079 6.363827 24 H 4.051555 2.984946 2.923290 3.946204 4.954632 25 H 1.108416 2.144966 3.313825 3.898138 3.472578 26 H 2.174752 2.926904 3.170597 2.778299 2.173203 27 H 2.772096 3.125746 2.914162 2.173500 1.107327 28 H 3.915794 3.317013 2.159311 1.109654 2.174156 29 H 5.408443 3.915625 3.457932 4.691794 5.970320 30 H 2.191475 1.089735 2.127674 3.498491 3.934690 6 7 8 9 10 6 C 0.000000 7 H 2.179438 0.000000 8 H 2.901651 4.365221 0.000000 9 H 2.179625 3.880144 2.439666 0.000000 10 H 1.104705 2.426134 3.870125 2.498523 0.000000 11 C 5.324960 5.554119 3.954266 6.126582 6.400907 12 C 5.597466 6.291528 3.442487 5.854492 6.692604 13 C 5.975543 6.582983 3.509905 5.793391 7.058818 14 C 5.310480 5.613384 3.207705 5.083970 6.346489 15 C 4.338887 4.374333 2.932118 4.707514 5.395222 16 C 5.213361 5.047961 3.970834 5.905633 6.275767 17 H 6.311126 6.409310 5.030719 7.212123 7.363374 18 H 4.931174 5.965032 2.697003 5.107309 5.993029 19 H 6.204637 7.105872 3.446518 5.674953 7.246105 20 H 5.068417 5.601472 2.824360 4.418620 6.032629 21 H 6.196454 6.222079 4.268580 5.964767 7.199830 22 H 6.996196 7.424140 4.608664 6.858629 8.084910 23 H 6.581025 7.323034 4.390049 6.823719 7.662464 24 H 4.633345 4.966596 3.712216 5.706297 5.664745 25 H 2.176885 1.770385 4.274414 4.323071 2.591670 26 H 1.106844 3.076672 2.715526 2.521937 1.769953 27 H 2.172482 2.733067 3.081192 1.770555 2.520942 28 H 3.478792 4.330522 1.771753 2.568877 4.325244 29 H 6.225958 5.871925 4.929463 6.844951 7.270727 30 H 3.495009 2.602299 4.046781 4.999419 4.342022 11 12 13 14 15 11 C 0.000000 12 C 1.581592 0.000000 13 C 2.683536 1.562851 0.000000 14 C 3.161029 2.681880 1.577723 0.000000 15 C 2.379561 2.635984 2.407238 1.502162 0.000000 16 C 1.488203 2.365892 2.587246 2.327023 1.375949 17 H 1.100342 2.232085 3.350166 4.007069 3.339006 18 H 2.179577 1.104868 2.175904 3.082109 2.930760 19 H 3.577972 2.173119 1.102762 2.194211 3.219421 20 H 4.032638 3.366073 2.227453 1.102780 2.180725 21 H 3.788810 3.461381 2.213283 1.102793 2.190566 22 H 3.089628 2.176885 1.104701 2.181159 3.085825 23 H 2.198432 1.101980 2.175022 3.576992 3.684188 24 H 1.102680 2.213856 3.471101 3.810581 2.768644 25 H 4.906821 5.756311 6.455880 5.878312 4.516316 26 H 5.067994 5.238999 5.832824 5.459521 4.528163 27 H 5.961896 6.020176 5.823402 4.728222 4.145227 28 H 4.642307 4.213050 3.647086 2.649273 2.715147 29 H 2.199928 2.957015 2.886339 2.647638 2.152293 30 H 3.266123 4.380462 4.859477 4.147629 2.653857 16 17 18 19 20 16 C 0.000000 17 H 2.168406 0.000000 18 H 3.025118 2.973596 0.000000 19 H 3.629616 4.258558 2.370715 0.000000 20 H 3.301636 4.965257 3.460447 2.334629 0.000000 21 H 2.710121 4.452755 4.055981 2.854163 1.767551 22 H 2.914109 3.441675 3.050796 1.773240 2.958168 23 H 3.195595 2.348202 1.776503 2.572251 4.267025 24 H 2.191094 1.772725 2.288358 4.213660 4.510714 25 H 4.874340 5.652401 5.328680 6.991032 6.030649 26 H 5.265944 6.013683 4.434696 5.990755 5.273531 27 H 5.366694 7.025876 5.540153 5.976768 4.188333 28 H 4.065519 5.721666 3.854515 3.648886 1.887520 29 H 1.084900 2.440470 3.829268 3.984253 3.722004 30 H 2.733721 3.971867 4.415116 5.665047 4.630283 21 22 23 24 25 21 H 0.000000 22 H 2.292288 0.000000 23 H 4.207361 2.372479 0.000000 24 H 4.578684 4.066524 2.841894 0.000000 25 H 6.644101 7.316557 6.659060 4.051801 0.000000 26 H 6.446496 6.880126 6.121561 4.268598 2.421587 27 H 5.401588 6.778717 7.095170 5.632878 3.825310 28 H 3.443325 4.602697 5.237112 4.680037 4.902781 29 H 2.591609 2.802508 3.558537 3.084749 5.815057 30 H 4.680579 5.498861 5.323285 2.858532 2.450931 26 27 28 29 30 26 H 0.000000 27 H 3.088670 0.000000 28 H 3.825479 2.430271 0.000000 29 H 6.334372 6.194334 4.806222 0.000000 30 H 3.831390 4.109720 4.219707 3.513152 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 2.707622 1.206865 -0.197162 2 6 0 1.262441 1.115622 -0.578461 3 6 0 0.513001 0.002680 -0.436030 4 6 0 1.072658 -1.265239 0.158044 5 6 0 2.607594 -1.284834 0.181262 6 6 0 3.162317 0.046972 0.701609 7 1 0 3.317178 1.223809 -1.126236 8 1 0 0.676509 -1.367859 1.190071 9 1 0 2.965399 -2.121105 0.808530 10 1 0 4.265427 0.011744 0.749357 11 6 0 -1.951595 1.528083 0.604570 12 6 0 -2.405724 0.163567 1.262822 13 6 0 -2.701485 -1.030321 0.298634 14 6 0 -1.728664 -1.227748 -0.927683 15 6 0 -0.877962 0.009386 -0.879743 16 6 0 -1.718619 1.095763 -0.800268 17 1 0 -2.734305 2.296434 0.692634 18 1 0 -1.602807 -0.146239 1.955699 19 1 0 -2.706508 -1.957168 0.896139 20 1 0 -1.140440 -2.154767 -0.823999 21 1 0 -2.310129 -1.327696 -1.859381 22 1 0 -3.722117 -0.902660 -0.104327 23 1 0 -3.307332 0.346815 1.869356 24 1 0 -1.057422 1.913814 1.121841 25 1 0 2.903778 2.172692 0.310074 26 1 0 2.811459 0.218540 1.737257 27 1 0 2.992283 -1.474696 -0.839590 28 1 0 0.698915 -2.148317 -0.400367 29 1 0 -2.543291 1.227243 -1.492827 30 1 0 0.843904 2.024632 -1.009797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983356 0.6150272 0.5482765 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 412.6228809285 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000113 0.000035 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) = 0.669708752718E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013305 0.000024272 -0.000032327 2 6 -0.000007688 -0.000014176 0.000017797 3 6 -0.000004659 -0.000010603 0.000050467 4 6 0.000013445 0.000000527 -0.000003647 5 6 -0.000005951 -0.000002443 0.000019571 6 6 -0.000010518 0.000004362 -0.000010599 7 1 -0.000000648 -0.000017820 0.000019661 8 1 -0.000003921 0.000012134 -0.000006276 9 1 -0.000001040 -0.000007171 -0.000009896 10 1 0.000015574 -0.000000263 -0.000002166 11 6 -0.000029776 0.000030759 0.000035530 12 6 0.000006775 -0.000014283 -0.000005012 13 6 -0.000003447 -0.000024464 0.000003223 14 6 -0.000071298 0.000029082 0.000016028 15 6 0.000080096 0.000037096 0.000018469 16 6 0.000015622 -0.000011331 -0.000050730 17 1 0.000015629 0.000005019 -0.000004390 18 1 -0.000002563 -0.000000051 -0.000000655 19 1 -0.000006256 -0.000004458 -0.000002732 20 1 0.000022737 -0.000013213 -0.000014746 21 1 0.000011479 -0.000004907 -0.000000710 22 1 0.000000438 0.000001000 -0.000006475 23 1 -0.000005648 -0.000000405 -0.000004094 24 1 0.000011864 -0.000007195 0.000000944 25 1 0.000012472 -0.000004940 0.000013846 26 1 -0.000005457 -0.000001030 -0.000001354 27 1 -0.000001403 0.000001285 -0.000002021 28 1 -0.000000221 -0.000002649 -0.000009543 29 1 -0.000017788 -0.000014029 0.000008488 30 1 -0.000014545 0.000009894 -0.000036648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080096 RMS 0.000019134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030448 RMS 0.000008134 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= -9.42D-07 DEPred=-7.48D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00112 0.00325 0.00460 0.00589 0.00868 Eigenvalues --- 0.01275 0.01480 0.01605 0.01761 0.01923 Eigenvalues --- 0.02504 0.02668 0.02921 0.03203 0.03674 Eigenvalues --- 0.04130 0.04190 0.04721 0.04863 0.04978 Eigenvalues --- 0.05237 0.05342 0.05464 0.05721 0.05911 Eigenvalues --- 0.06063 0.06805 0.07280 0.07421 0.07530 Eigenvalues --- 0.07916 0.07974 0.07997 0.08033 0.08988 Eigenvalues --- 0.09034 0.09469 0.09524 0.09567 0.10947 Eigenvalues --- 0.11758 0.12198 0.12525 0.13643 0.16011 Eigenvalues --- 0.16385 0.18653 0.19122 0.19395 0.22172 Eigenvalues --- 0.22637 0.23179 0.24772 0.25126 0.26003 Eigenvalues --- 0.26164 0.27931 0.28088 0.28309 0.30984 Eigenvalues --- 0.32052 0.32127 0.32499 0.32610 0.32730 Eigenvalues --- 0.32762 0.32881 0.32962 0.33112 0.33142 Eigenvalues --- 0.33181 0.33197 0.33347 0.33385 0.33404 Eigenvalues --- 0.33456 0.33570 0.33817 0.34860 0.35174 Eigenvalues --- 0.35642 0.39590 0.49717 0.55722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.95173514D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20800 -0.13407 -0.14231 0.05662 0.01176 Iteration 1 RMS(Cart)= 0.00091032 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 0.00000 0.00001 -0.00002 -0.00001 2.82970 R2 2.90298 -0.00001 0.00003 -0.00004 -0.00001 2.90297 R3 2.10008 -0.00002 -0.00002 -0.00005 -0.00007 2.10001 R4 2.09460 0.00001 0.00004 0.00001 0.00005 2.09465 R5 2.54979 0.00002 -0.00003 0.00006 0.00003 2.54982 R6 2.05930 0.00001 0.00000 0.00003 0.00003 2.05933 R7 2.84952 0.00000 0.00000 -0.00001 -0.00001 2.84951 R8 2.75907 0.00003 0.00010 0.00001 0.00011 2.75918 R9 2.90118 0.00001 -0.00001 0.00004 0.00004 2.90121 R10 2.09797 -0.00001 0.00009 -0.00007 0.00002 2.09800 R11 2.09694 0.00000 -0.00010 0.00005 -0.00004 2.09690 R12 2.89824 0.00000 0.00003 -0.00003 0.00000 2.89824 R13 2.08799 -0.00001 -0.00003 -0.00003 -0.00006 2.08793 R14 2.09254 0.00000 0.00000 0.00001 0.00001 2.09255 R15 2.08759 -0.00002 0.00002 -0.00006 -0.00004 2.08755 R16 2.09163 0.00000 -0.00002 0.00000 -0.00002 2.09161 R17 2.98878 -0.00003 0.00001 -0.00010 -0.00009 2.98868 R18 2.81230 0.00001 0.00001 0.00005 0.00006 2.81236 R19 2.07935 0.00001 -0.00006 0.00005 -0.00001 2.07934 R20 2.08376 -0.00001 0.00003 -0.00003 0.00000 2.08376 R21 2.95336 -0.00001 0.00000 -0.00003 -0.00003 2.95334 R22 2.08790 0.00000 -0.00001 0.00001 0.00000 2.08790 R23 2.08244 -0.00001 -0.00001 -0.00002 -0.00002 2.08242 R24 2.98147 0.00000 0.00000 -0.00001 -0.00002 2.98145 R25 2.08392 -0.00001 -0.00002 -0.00001 -0.00002 2.08389 R26 2.08758 0.00000 0.00000 0.00001 0.00002 2.08760 R27 2.83868 -0.00003 0.00000 -0.00009 -0.00009 2.83858 R28 2.08395 -0.00003 0.00005 -0.00008 -0.00003 2.08392 R29 2.08398 0.00001 -0.00009 0.00005 -0.00004 2.08394 R30 2.60017 0.00001 -0.00005 0.00004 0.00000 2.60016 R31 2.05016 -0.00002 -0.00004 -0.00003 -0.00007 2.05009 A1 1.96995 0.00000 -0.00003 0.00012 0.00010 1.97004 A2 1.89380 0.00001 0.00011 0.00012 0.00023 1.89403 A3 1.91816 -0.00001 -0.00010 -0.00018 -0.00027 1.91788 A4 1.91589 -0.00001 0.00001 0.00006 0.00007 1.91596 A5 1.91537 0.00000 -0.00001 -0.00012 -0.00013 1.91524 A6 1.84650 0.00000 0.00000 0.00000 0.00000 1.84650 A7 2.16450 0.00000 0.00004 0.00007 0.00012 2.16462 A8 2.00494 -0.00001 -0.00001 -0.00011 -0.00012 2.00482 A9 2.11355 0.00001 -0.00003 0.00003 0.00000 2.11356 A10 2.12822 0.00000 -0.00003 -0.00002 -0.00004 2.12818 A11 2.08666 0.00000 0.00001 -0.00001 0.00000 2.08666 A12 2.06825 0.00000 0.00002 0.00003 0.00004 2.06828 A13 1.96901 0.00000 -0.00003 -0.00013 -0.00015 1.96886 A14 1.88759 0.00001 0.00001 0.00013 0.00014 1.88773 A15 1.92399 0.00000 0.00000 -0.00004 -0.00004 1.92395 A16 1.91933 0.00000 0.00000 0.00003 0.00003 1.91936 A17 1.91155 0.00000 0.00005 0.00001 0.00005 1.91161 A18 1.84840 0.00000 -0.00003 0.00000 -0.00003 1.84837 A19 1.93443 0.00000 -0.00010 0.00004 -0.00006 1.93437 A20 1.91985 0.00000 0.00003 0.00006 0.00009 1.91995 A21 1.91302 0.00000 0.00001 -0.00003 -0.00002 1.91300 A22 1.92570 0.00000 0.00009 -0.00003 0.00006 1.92576 A23 1.91349 0.00000 -0.00002 -0.00002 -0.00005 1.91344 A24 1.85574 0.00000 0.00000 -0.00002 -0.00002 1.85572 A25 1.92848 0.00000 -0.00009 0.00014 0.00005 1.92853 A26 1.92296 0.00000 0.00005 -0.00007 -0.00002 1.92293 A27 1.91407 0.00000 0.00002 -0.00001 0.00001 1.91408 A28 1.92639 0.00000 0.00003 -0.00003 -0.00001 1.92638 A29 1.91496 0.00000 0.00002 0.00000 0.00001 1.91497 A30 1.85567 0.00000 -0.00002 -0.00003 -0.00005 1.85562 A31 1.75911 0.00001 0.00004 0.00004 0.00009 1.75920 A32 1.94431 0.00000 0.00001 -0.00010 -0.00009 1.94422 A33 1.91708 -0.00001 -0.00003 0.00003 0.00000 1.91707 A34 1.97116 -0.00001 -0.00003 -0.00008 -0.00011 1.97105 A35 2.00149 0.00001 0.00003 0.00009 0.00012 2.00161 A36 1.87027 0.00000 -0.00002 0.00001 -0.00001 1.87026 A37 2.04501 0.00000 -0.00002 0.00000 -0.00002 2.04499 A38 1.86947 0.00000 -0.00002 0.00001 -0.00001 1.86946 A39 1.89709 0.00000 0.00001 -0.00004 -0.00002 1.89707 A40 1.88622 0.00000 0.00001 0.00002 0.00003 1.88624 A41 1.88785 0.00000 0.00001 0.00000 0.00000 1.88785 A42 1.87133 0.00000 0.00000 0.00002 0.00002 1.87136 A43 2.04703 0.00002 0.00002 0.00003 0.00005 2.04708 A44 1.88456 -0.00001 0.00001 -0.00003 -0.00002 1.88454 A45 1.88768 0.00000 -0.00004 0.00004 0.00000 1.88768 A46 1.89524 -0.00001 0.00002 -0.00005 -0.00003 1.89521 A47 1.87613 -0.00001 -0.00001 -0.00003 -0.00004 1.87609 A48 1.86561 0.00000 -0.00001 0.00004 0.00004 1.86564 A49 1.79397 -0.00002 -0.00011 -0.00013 -0.00023 1.79374 A50 1.94014 0.00001 0.00008 0.00003 0.00010 1.94025 A51 1.92081 0.00000 -0.00002 -0.00005 -0.00007 1.92074 A52 1.96843 0.00001 0.00000 0.00012 0.00012 1.96855 A53 1.98254 0.00000 0.00002 0.00001 0.00003 1.98257 A54 1.85927 0.00000 0.00004 0.00001 0.00005 1.85932 A55 2.14771 -0.00001 -0.00013 0.00000 -0.00013 2.14758 A56 2.17503 -0.00001 -0.00021 0.00000 -0.00021 2.17482 A57 1.88188 0.00002 0.00008 0.00011 0.00019 1.88207 A58 1.96009 -0.00001 0.00000 -0.00008 -0.00009 1.96000 A59 2.03577 0.00000 0.00004 0.00000 0.00005 2.03581 A60 2.12143 0.00001 0.00010 0.00004 0.00015 2.12158 D1 -0.26248 0.00001 0.00069 0.00098 0.00167 -0.26081 D2 2.89986 0.00001 0.00061 0.00123 0.00184 2.90170 D3 1.86498 0.00001 0.00077 0.00122 0.00199 1.86696 D4 -1.25587 0.00001 0.00069 0.00147 0.00216 -1.25371 D5 -2.40681 0.00001 0.00079 0.00118 0.00197 -2.40484 D6 0.75553 0.00001 0.00070 0.00144 0.00214 0.75767 D7 0.76193 0.00000 -0.00006 -0.00084 -0.00090 0.76103 D8 2.89524 0.00000 -0.00005 -0.00084 -0.00089 2.89434 D9 -1.35117 0.00000 -0.00003 -0.00093 -0.00096 -1.35213 D10 -1.35303 -0.00001 -0.00019 -0.00112 -0.00131 -1.35434 D11 0.78028 -0.00001 -0.00019 -0.00112 -0.00131 0.77897 D12 2.81706 -0.00001 -0.00017 -0.00120 -0.00137 2.81569 D13 2.90782 -0.00001 -0.00021 -0.00108 -0.00128 2.90653 D14 -1.24206 0.00000 -0.00020 -0.00108 -0.00128 -1.24334 D15 0.79472 -0.00001 -0.00018 -0.00116 -0.00134 0.79338 D16 0.02184 -0.00001 -0.00093 -0.00038 -0.00132 0.02053 D17 -3.10789 0.00000 -0.00090 0.00013 -0.00077 -3.10866 D18 3.14146 -0.00002 -0.00085 -0.00065 -0.00150 3.13996 D19 0.01173 -0.00001 -0.00082 -0.00013 -0.00095 0.01077 D20 -0.29545 0.00001 0.00047 -0.00031 0.00015 -0.29529 D21 1.83139 0.00001 0.00046 -0.00026 0.00020 1.83158 D22 -2.43847 0.00001 0.00043 -0.00021 0.00022 -2.43825 D23 2.83440 0.00000 0.00044 -0.00082 -0.00039 2.83402 D24 -1.32195 0.00000 0.00043 -0.00077 -0.00034 -1.32229 D25 0.69138 0.00000 0.00040 -0.00072 -0.00032 0.69106 D26 2.99664 -0.00001 0.00061 -0.00028 0.00033 2.99697 D27 -0.61168 0.00000 -0.00011 0.00005 -0.00006 -0.61173 D28 -0.13350 0.00000 0.00064 0.00022 0.00086 -0.13264 D29 2.54137 0.00001 -0.00008 0.00055 0.00047 2.54184 D30 0.80004 0.00000 0.00015 0.00038 0.00053 0.80057 D31 2.93437 0.00000 0.00021 0.00041 0.00062 2.93499 D32 -1.31437 0.00000 0.00024 0.00040 0.00064 -1.31373 D33 -1.30879 -0.00001 0.00015 0.00028 0.00042 -1.30836 D34 0.82555 0.00000 0.00021 0.00031 0.00052 0.82606 D35 2.85999 0.00000 0.00024 0.00030 0.00054 2.86053 D36 2.94999 -0.00001 0.00016 0.00025 0.00042 2.95040 D37 -1.19886 0.00000 0.00022 0.00028 0.00051 -1.19836 D38 0.83558 0.00000 0.00025 0.00028 0.00053 0.83611 D39 -1.04561 0.00000 -0.00032 0.00017 -0.00015 -1.04576 D40 3.10628 0.00000 -0.00034 0.00020 -0.00015 3.10614 D41 1.06696 0.00000 -0.00035 0.00025 -0.00010 1.06686 D42 3.10665 -0.00001 -0.00035 0.00009 -0.00026 3.10639 D43 0.97536 0.00000 -0.00038 0.00012 -0.00026 0.97510 D44 -1.06396 0.00000 -0.00038 0.00017 -0.00021 -1.06417 D45 1.06852 0.00000 -0.00040 0.00015 -0.00024 1.06828 D46 -1.06277 0.00000 -0.00042 0.00018 -0.00024 -1.06301 D47 -3.10209 0.00000 -0.00042 0.00023 -0.00019 -3.10228 D48 -0.17773 0.00001 -0.00024 -0.00017 -0.00042 -0.17815 D49 1.94329 0.00001 -0.00026 -0.00015 -0.00040 1.94289 D50 -2.32329 0.00001 -0.00025 -0.00014 -0.00039 -2.32368 D51 1.91764 0.00000 -0.00025 -0.00028 -0.00054 1.91710 D52 -2.24453 0.00000 -0.00027 -0.00025 -0.00052 -2.24505 D53 -0.22792 0.00000 -0.00026 -0.00025 -0.00051 -0.22843 D54 -2.29607 0.00000 -0.00029 -0.00031 -0.00060 -2.29667 D55 -0.17506 0.00000 -0.00030 -0.00028 -0.00058 -0.17564 D56 1.84155 0.00000 -0.00030 -0.00027 -0.00057 1.84097 D57 -0.91698 0.00001 0.00032 0.00026 0.00058 -0.91640 D58 1.64836 0.00001 0.00057 0.00022 0.00079 1.64916 D59 -2.99301 0.00001 0.00029 0.00039 0.00068 -2.99232 D60 -0.42766 0.00001 0.00055 0.00035 0.00090 -0.42677 D61 1.14061 0.00001 0.00032 0.00036 0.00069 1.14129 D62 -2.57723 0.00001 0.00058 0.00032 0.00090 -2.57633 D63 0.70549 0.00000 0.00007 0.00013 0.00020 0.70569 D64 2.85206 0.00000 0.00012 0.00005 0.00018 2.85224 D65 -1.41817 0.00000 0.00010 0.00011 0.00021 -1.41796 D66 -1.40678 0.00000 0.00010 0.00010 0.00020 -1.40658 D67 0.73979 0.00000 0.00015 0.00003 0.00018 0.73997 D68 2.75274 0.00000 0.00013 0.00008 0.00021 2.75295 D69 2.85579 0.00000 0.00008 0.00007 0.00015 2.85594 D70 -1.28082 0.00000 0.00014 0.00000 0.00014 -1.28069 D71 0.73213 0.00000 0.00011 0.00005 0.00017 0.73229 D72 -0.14602 -0.00001 0.00014 0.00004 0.00018 -0.14583 D73 1.96422 0.00000 0.00012 0.00012 0.00024 1.96446 D74 -2.26333 0.00000 0.00020 0.00012 0.00032 -2.26302 D75 -2.28712 -0.00001 0.00009 0.00011 0.00020 -2.28692 D76 -0.17689 0.00000 0.00007 0.00019 0.00026 -0.17663 D77 1.87875 0.00000 0.00015 0.00019 0.00033 1.87908 D78 1.98363 0.00000 0.00009 0.00010 0.00019 1.98382 D79 -2.18933 0.00001 0.00007 0.00018 0.00025 -2.18908 D80 -0.13369 0.00000 0.00015 0.00018 0.00032 -0.13337 D81 1.85740 0.00000 -0.00091 0.00008 -0.00083 1.85657 D82 -0.88469 0.00000 -0.00024 -0.00018 -0.00042 -0.88511 D83 -0.23334 0.00000 -0.00094 0.00007 -0.00087 -0.23421 D84 -2.97544 0.00000 -0.00026 -0.00019 -0.00046 -2.97590 D85 -2.35113 -0.00001 -0.00100 -0.00005 -0.00105 -2.35218 D86 1.18996 -0.00001 -0.00033 -0.00031 -0.00064 1.18933 D87 -1.09013 -0.00001 0.00065 -0.00027 0.00038 -1.08975 D88 2.65980 0.00000 0.00041 -0.00020 0.00020 2.66001 D89 1.64414 0.00000 -0.00001 0.00000 -0.00001 1.64413 D90 -0.88911 0.00000 -0.00026 0.00007 -0.00019 -0.88930 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004459 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-1.572234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739112 -1.072029 -0.386358 2 6 0 -1.291016 -0.947683 -0.746628 3 6 0 -0.513856 0.099281 -0.399469 4 6 0 -1.043194 1.247904 0.421637 5 6 0 -2.577235 1.302179 0.449648 6 6 0 -3.167458 -0.088613 0.713317 7 1 0 -3.346398 -0.900938 -1.301166 8 1 0 -0.648457 1.145852 1.454274 9 1 0 -2.916160 2.015893 1.221989 10 1 0 -4.269466 -0.034660 0.768064 11 6 0 1.906572 -1.657143 0.333922 12 6 0 2.392258 -0.452181 1.235840 13 6 0 2.722422 0.893079 0.512148 14 6 0 1.760194 1.341754 -0.654895 15 6 0 0.878044 0.139919 -0.838597 16 6 0 1.690180 -0.963578 -0.964918 17 1 0 2.669420 -2.447982 0.275803 18 1 0 1.594429 -0.257036 1.974837 19 1 0 2.748509 1.691183 1.272676 20 1 0 1.195509 2.247977 -0.379248 21 1 0 2.348021 1.599015 -1.551771 22 1 0 3.741168 0.816814 0.091762 23 1 0 3.286264 -0.768899 1.796888 24 1 0 1.000998 -2.110145 0.770531 25 1 0 -2.960418 -2.110156 -0.067049 26 1 0 -2.824890 -0.459065 1.698454 27 1 0 -2.953101 1.688571 -0.517621 28 1 0 -0.644986 2.209781 0.037573 29 1 0 2.513719 -0.984628 -1.670799 30 1 0 -0.894614 -1.769970 -1.341830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497411 0.000000 3 C 2.514737 1.349307 0.000000 4 C 2.985144 2.499372 1.507895 0.000000 5 C 2.522295 2.854350 2.534856 1.535256 0.000000 6 C 1.536188 2.527939 2.883608 2.526628 1.533684 7 H 1.111279 2.129388 3.136365 3.590309 2.917308 8 H 3.560585 3.104794 2.133024 1.110212 2.180343 9 H 3.486171 3.911435 3.474707 2.176780 1.104884 10 H 2.179634 3.463966 3.935184 3.489099 2.179948 11 C 4.737462 3.448984 3.079182 4.141028 5.373593 12 C 5.417260 4.212151 3.379918 3.918616 5.328390 13 C 5.873442 4.591362 3.454658 3.783379 5.315791 14 C 5.112946 3.815733 2.603898 3.004449 4.476033 15 C 3.841505 2.428200 1.460093 2.550877 3.866442 16 C 4.468235 2.989219 2.511409 3.779487 5.034429 17 H 5.619958 4.356755 4.132528 5.240643 6.451459 18 H 5.001904 4.026060 3.195177 3.410913 4.707455 19 H 6.364097 5.230580 3.996655 3.911237 5.402985 20 H 5.148178 4.065712 2.745767 2.579410 3.976833 21 H 5.862729 4.514035 3.430356 3.939284 5.324653 22 H 6.766857 5.398076 4.342970 4.815057 6.347115 23 H 6.415888 5.239555 4.474219 4.970213 6.362786 24 H 4.050247 2.984362 2.923225 3.946763 4.954864 25 H 1.108441 2.144778 3.313273 3.897580 3.472439 26 H 2.174746 2.927446 3.170790 2.778209 2.173208 27 H 2.771992 3.124869 2.913712 2.173509 1.107332 28 H 3.916039 3.316912 2.159262 1.109632 2.174197 29 H 5.408296 3.915542 3.457940 4.691920 5.970225 30 H 2.191397 1.089750 2.127703 3.498493 3.934298 6 7 8 9 10 6 C 0.000000 7 H 2.179457 0.000000 8 H 2.901428 4.365855 0.000000 9 H 2.179643 3.880633 2.439960 0.000000 10 H 1.104685 2.425738 3.869910 2.498450 0.000000 11 C 5.324472 5.553292 3.954762 6.126875 6.400341 12 C 5.596039 6.290466 3.442001 5.854134 6.691166 13 C 5.974519 6.583098 3.509177 5.792944 7.057811 14 C 5.310339 5.614678 3.207580 5.083841 6.346347 15 C 4.338980 4.375301 2.932467 4.707576 5.395247 16 C 5.213317 5.048178 3.971323 5.905774 6.275626 17 H 6.310878 6.408607 5.031178 7.212499 7.363055 18 H 4.929033 5.963101 2.696223 5.106701 5.990911 19 H 6.203162 7.105748 3.445249 5.674194 7.244663 20 H 5.068415 5.603081 2.824304 4.418557 6.032637 21 H 6.196710 6.224064 4.268553 5.964824 7.200115 22 H 6.995372 7.424588 4.607983 6.858222 8.084098 23 H 6.579319 7.321720 4.389270 6.823169 7.660721 24 H 4.633129 4.965276 3.713452 5.707200 5.664400 25 H 2.176803 1.770377 4.273310 4.322945 2.592046 26 H 1.106834 3.076514 2.715188 2.522056 1.769899 27 H 2.172451 2.733895 3.081282 1.770522 2.520978 28 H 3.478809 4.332022 1.771722 2.568786 4.325273 29 H 6.225963 5.872359 4.929948 6.845066 7.270632 30 H 3.495198 2.601560 4.047321 4.999257 4.341955 11 12 13 14 15 11 C 0.000000 12 C 1.581544 0.000000 13 C 2.683469 1.562838 0.000000 14 C 3.161103 2.681900 1.577714 0.000000 15 C 2.379518 2.635662 2.406967 1.502112 0.000000 16 C 1.488235 2.365962 2.587358 2.327138 1.375946 17 H 1.100337 2.231975 3.349829 4.006868 3.338884 18 H 2.179527 1.104867 2.175912 3.082061 2.930221 19 H 3.577905 2.173081 1.102749 2.194174 3.219089 20 H 4.032888 3.366240 2.227510 1.102765 2.180755 21 H 3.788572 3.461233 2.213206 1.102774 2.190527 22 H 3.089473 2.176882 1.104709 2.181127 3.085649 23 H 2.198362 1.101967 2.175004 3.577008 3.683918 24 H 1.102679 2.213812 3.471227 3.811013 2.768970 25 H 4.904446 5.753047 6.453647 5.877535 4.515741 26 H 5.067946 5.237624 5.831663 5.459322 4.528480 27 H 5.961154 6.019162 5.822783 4.728031 4.144758 28 H 4.642346 4.212688 3.646693 2.649127 2.715073 29 H 2.199957 2.957499 2.886969 2.648001 2.152347 30 H 3.266116 4.380009 4.859219 4.147614 2.653909 16 17 18 19 20 16 C 0.000000 17 H 2.168353 0.000000 18 H 3.024984 2.973646 0.000000 19 H 3.629689 4.258251 2.370757 0.000000 20 H 3.301786 4.965233 3.460628 2.334669 0.000000 21 H 2.709988 4.452135 4.055834 2.854187 1.767553 22 H 2.914261 3.441135 3.050838 1.773260 2.958117 23 H 3.195771 2.348087 1.776507 2.572156 4.267126 24 H 2.191202 1.772715 2.288346 4.213792 4.511436 25 H 4.873281 5.650376 5.324470 6.988340 6.030134 26 H 5.266302 6.013915 4.432560 5.988960 5.273380 27 H 5.366007 7.025194 5.538752 5.976080 4.188442 28 H 4.065489 5.721608 3.853980 3.648320 1.887491 29 H 1.084863 2.440268 3.829510 3.984863 3.722299 30 H 2.733768 3.972250 4.414134 5.664589 4.630235 21 22 23 24 25 21 H 0.000000 22 H 2.292138 0.000000 23 H 4.207235 2.372525 0.000000 24 H 4.578801 4.066490 2.841618 0.000000 25 H 6.643935 7.314617 6.655394 4.048995 0.000000 26 H 6.446601 6.879131 6.119796 4.269020 2.421047 27 H 5.401794 6.778241 7.094068 5.632449 3.825363 28 H 3.443420 4.602352 5.236646 4.680625 4.902451 29 H 2.591685 2.803291 3.559243 3.084672 5.814207 30 H 4.680685 5.498827 5.322916 2.858519 2.451192 26 27 28 29 30 26 H 0.000000 27 H 3.088652 0.000000 28 H 3.825343 2.430493 0.000000 29 H 6.334732 6.193701 4.806267 0.000000 30 H 3.832461 4.108308 4.219417 3.513078 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 2.706985 1.207272 -0.196532 2 6 0 1.262113 1.115392 -0.578818 3 6 0 0.512692 0.002453 -0.436105 4 6 0 1.072574 -1.265419 0.157847 5 6 0 2.607540 -1.284677 0.180661 6 6 0 3.162006 0.047010 0.701588 7 1 0 3.317292 1.225717 -1.125040 8 1 0 0.676680 -1.368239 1.189965 9 1 0 2.965782 -2.121208 0.807276 10 1 0 4.265110 0.012011 0.749196 11 6 0 -1.951314 1.528368 0.603905 12 6 0 -2.404557 0.164081 1.263125 13 6 0 -2.700826 -1.030283 0.299704 14 6 0 -1.728858 -1.228227 -0.927193 15 6 0 -0.878267 0.008952 -0.880024 16 6 0 -1.718782 1.095457 -0.800858 17 1 0 -2.734398 2.296345 0.691841 18 1 0 -1.600994 -0.145206 1.955482 19 1 0 -2.705311 -1.956830 0.897656 20 1 0 -1.140609 -2.155233 -0.823688 21 1 0 -2.311016 -1.328355 -1.858416 22 1 0 -3.721748 -0.902927 -0.102641 23 1 0 -3.305709 0.347403 1.870290 24 1 0 -1.057167 1.914854 1.120658 25 1 0 2.901833 2.172780 0.311866 26 1 0 2.811274 0.217986 1.737365 27 1 0 2.991994 -1.473793 -0.840424 28 1 0 0.698829 -2.148477 -0.400550 29 1 0 -2.543510 1.226927 -1.493295 30 1 0 0.843840 2.023980 -1.011335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7980574 0.6151833 0.5483890 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 412.6341603020 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000052 -0.000021 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) = 0.669706628147E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006227 0.000008470 -0.000013101 2 6 0.000007296 0.000007452 -0.000001995 3 6 -0.000009599 -0.000009277 0.000002083 4 6 0.000007456 -0.000019992 0.000026729 5 6 0.000005424 -0.000010393 0.000006775 6 6 -0.000009105 0.000014586 -0.000010288 7 1 0.000003778 -0.000008780 0.000010407 8 1 -0.000009397 0.000009728 -0.000015262 9 1 0.000000724 -0.000002523 0.000001894 10 1 0.000003566 0.000001629 -0.000001804 11 6 -0.000034408 0.000025069 0.000026465 12 6 0.000012516 -0.000009337 0.000000709 13 6 0.000017887 -0.000010098 0.000014647 14 6 -0.000062104 0.000017577 0.000015555 15 6 0.000018498 0.000019353 0.000021704 16 6 0.000011362 -0.000018328 -0.000040641 17 1 0.000016179 -0.000005902 -0.000007984 18 1 -0.000002706 0.000003997 0.000003227 19 1 -0.000002525 0.000001616 0.000003052 20 1 0.000022013 -0.000010969 -0.000011927 21 1 0.000011616 0.000002092 -0.000013687 22 1 -0.000001005 0.000000629 -0.000002830 23 1 0.000000844 0.000000752 0.000003784 24 1 0.000010631 -0.000003862 -0.000006441 25 1 0.000002600 -0.000008556 0.000007066 26 1 -0.000000176 -0.000000420 0.000003025 27 1 0.000000126 0.000004209 -0.000002247 28 1 -0.000000787 0.000007378 -0.000013525 29 1 -0.000011729 -0.000007375 0.000003090 30 1 -0.000002747 0.000001274 -0.000008480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062104 RMS 0.000013518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025305 RMS 0.000005383 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= -2.12D-07 DEPred=-1.57D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00109 0.00325 0.00369 0.00573 0.00831 Eigenvalues --- 0.01284 0.01543 0.01629 0.01751 0.01856 Eigenvalues --- 0.02487 0.02670 0.02962 0.03214 0.03679 Eigenvalues --- 0.04180 0.04195 0.04722 0.04863 0.04983 Eigenvalues --- 0.05222 0.05278 0.05476 0.05720 0.05920 Eigenvalues --- 0.06051 0.06808 0.07289 0.07416 0.07470 Eigenvalues --- 0.07918 0.07975 0.07981 0.08041 0.09001 Eigenvalues --- 0.09036 0.09479 0.09528 0.09567 0.10944 Eigenvalues --- 0.11731 0.12197 0.12527 0.13584 0.15992 Eigenvalues --- 0.16194 0.18651 0.19126 0.19664 0.22150 Eigenvalues --- 0.22633 0.23185 0.24611 0.25116 0.26011 Eigenvalues --- 0.26599 0.28070 0.28145 0.28319 0.30985 Eigenvalues --- 0.32050 0.32124 0.32445 0.32611 0.32747 Eigenvalues --- 0.32804 0.32883 0.32973 0.33139 0.33142 Eigenvalues --- 0.33187 0.33249 0.33341 0.33388 0.33415 Eigenvalues --- 0.33465 0.33554 0.34003 0.34858 0.35344 Eigenvalues --- 0.35925 0.39689 0.50148 0.55904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.51290192D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63892 -0.64939 -0.11992 0.15950 -0.02911 Iteration 1 RMS(Cart)= 0.00063964 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82970 0.00000 -0.00001 0.00002 0.00001 2.82971 R2 2.90297 0.00000 -0.00003 0.00007 0.00004 2.90302 R3 2.10001 -0.00001 -0.00005 -0.00002 -0.00007 2.09995 R4 2.09465 0.00001 0.00001 0.00006 0.00007 2.09472 R5 2.54982 0.00000 0.00004 -0.00006 -0.00002 2.54980 R6 2.05933 0.00000 0.00002 0.00000 0.00002 2.05935 R7 2.84951 0.00000 0.00000 -0.00004 -0.00003 2.84947 R8 2.75918 0.00000 0.00007 -0.00004 0.00003 2.75920 R9 2.90121 0.00000 0.00004 -0.00006 -0.00002 2.90119 R10 2.09800 -0.00002 -0.00002 -0.00005 -0.00007 2.09793 R11 2.09690 0.00001 0.00001 0.00002 0.00003 2.09693 R12 2.89824 -0.00001 -0.00002 -0.00001 -0.00003 2.89822 R13 2.08793 0.00000 -0.00003 0.00001 -0.00002 2.08791 R14 2.09255 0.00000 0.00001 0.00001 0.00002 2.09257 R15 2.08755 0.00000 -0.00004 0.00003 -0.00001 2.08754 R16 2.09161 0.00000 -0.00001 0.00002 0.00001 2.09162 R17 2.98868 0.00000 -0.00001 0.00000 -0.00002 2.98867 R18 2.81236 0.00001 0.00009 -0.00004 0.00005 2.81240 R19 2.07934 0.00002 0.00003 0.00003 0.00006 2.07939 R20 2.08376 -0.00001 -0.00001 -0.00003 -0.00004 2.08372 R21 2.95334 0.00000 0.00001 -0.00003 -0.00002 2.95331 R22 2.08790 0.00000 0.00001 0.00001 0.00002 2.08791 R23 2.08242 0.00000 -0.00001 0.00001 0.00000 2.08242 R24 2.98145 0.00003 0.00006 0.00005 0.00010 2.98155 R25 2.08389 0.00000 0.00000 0.00001 0.00001 2.08390 R26 2.08760 0.00000 0.00002 -0.00002 0.00000 2.08760 R27 2.83858 0.00000 -0.00003 -0.00003 -0.00006 2.83852 R28 2.08392 -0.00002 -0.00006 -0.00003 -0.00009 2.08383 R29 2.08394 0.00002 0.00003 0.00003 0.00005 2.08399 R30 2.60016 0.00001 0.00005 -0.00003 0.00002 2.60018 R31 2.05009 -0.00001 -0.00003 -0.00003 -0.00006 2.05003 A1 1.97004 0.00000 0.00003 0.00008 0.00011 1.97015 A2 1.89403 0.00000 0.00013 -0.00004 0.00009 1.89412 A3 1.91788 0.00000 -0.00013 -0.00002 -0.00016 1.91773 A4 1.91596 0.00000 0.00005 -0.00001 0.00004 1.91600 A5 1.91524 0.00000 -0.00008 0.00000 -0.00008 1.91516 A6 1.84650 0.00000 0.00000 -0.00002 -0.00002 1.84649 A7 2.16462 0.00000 0.00005 0.00003 0.00007 2.16469 A8 2.00482 0.00000 -0.00007 0.00000 -0.00006 2.00476 A9 2.11356 0.00000 0.00002 -0.00003 -0.00001 2.11355 A10 2.12818 0.00000 0.00001 0.00000 0.00000 2.12818 A11 2.08666 0.00000 -0.00001 -0.00002 -0.00002 2.08663 A12 2.06828 0.00000 0.00000 0.00002 0.00002 2.06830 A13 1.96886 0.00000 -0.00004 -0.00002 -0.00006 1.96880 A14 1.88773 0.00001 0.00012 0.00007 0.00020 1.88793 A15 1.92395 0.00000 -0.00009 -0.00003 -0.00011 1.92384 A16 1.91936 0.00000 0.00002 0.00002 0.00005 1.91941 A17 1.91161 0.00000 -0.00002 -0.00007 -0.00009 1.91152 A18 1.84837 0.00000 0.00000 0.00002 0.00002 1.84839 A19 1.93437 0.00000 0.00004 0.00002 0.00006 1.93442 A20 1.91995 0.00000 0.00004 -0.00004 0.00000 1.91994 A21 1.91300 0.00000 -0.00002 -0.00002 -0.00004 1.91296 A22 1.92576 0.00000 -0.00001 -0.00001 -0.00002 1.92574 A23 1.91344 0.00000 -0.00003 0.00004 0.00001 1.91345 A24 1.85572 0.00000 -0.00002 0.00002 -0.00001 1.85571 A25 1.92853 0.00000 0.00005 0.00008 0.00013 1.92866 A26 1.92293 0.00000 -0.00002 0.00002 -0.00001 1.92292 A27 1.91408 0.00000 -0.00001 -0.00002 -0.00003 1.91405 A28 1.92638 0.00000 0.00000 -0.00003 -0.00003 1.92635 A29 1.91497 0.00000 0.00000 -0.00005 -0.00005 1.91492 A30 1.85562 0.00000 -0.00002 0.00000 -0.00003 1.85559 A31 1.75920 0.00001 0.00009 0.00007 0.00016 1.75936 A32 1.94422 0.00000 -0.00008 -0.00001 -0.00009 1.94413 A33 1.91707 0.00000 0.00002 0.00007 0.00009 1.91716 A34 1.97105 -0.00001 -0.00009 -0.00012 -0.00021 1.97085 A35 2.00161 0.00000 0.00008 -0.00001 0.00007 2.00167 A36 1.87026 0.00000 -0.00002 0.00001 -0.00001 1.87025 A37 2.04499 -0.00001 0.00000 -0.00002 -0.00002 2.04497 A38 1.86946 0.00000 0.00000 0.00001 0.00001 1.86947 A39 1.89707 0.00000 0.00000 0.00005 0.00004 1.89711 A40 1.88624 0.00000 0.00000 -0.00004 -0.00004 1.88620 A41 1.88785 0.00000 0.00000 0.00002 0.00002 1.88787 A42 1.87136 0.00000 0.00000 -0.00001 -0.00001 1.87135 A43 2.04708 0.00000 0.00003 -0.00003 0.00001 2.04708 A44 1.88454 0.00000 -0.00002 0.00002 -0.00001 1.88453 A45 1.88768 0.00000 0.00001 0.00000 0.00001 1.88769 A46 1.89521 0.00000 -0.00002 0.00001 -0.00001 1.89521 A47 1.87609 0.00000 -0.00003 -0.00002 -0.00004 1.87605 A48 1.86564 0.00000 0.00002 0.00002 0.00004 1.86569 A49 1.79374 0.00000 -0.00010 0.00003 -0.00007 1.79366 A50 1.94025 0.00000 0.00006 0.00001 0.00007 1.94032 A51 1.92074 0.00000 -0.00006 -0.00004 -0.00011 1.92063 A52 1.96855 0.00001 0.00013 0.00008 0.00021 1.96875 A53 1.98257 0.00000 -0.00001 -0.00005 -0.00006 1.98251 A54 1.85932 0.00000 -0.00002 -0.00002 -0.00004 1.85928 A55 2.14758 0.00000 -0.00002 0.00003 0.00001 2.14759 A56 2.17482 -0.00001 -0.00007 -0.00002 -0.00009 2.17474 A57 1.88207 0.00000 0.00012 0.00001 0.00013 1.88220 A58 1.96000 -0.00001 -0.00004 -0.00005 -0.00009 1.95991 A59 2.03581 0.00000 0.00000 0.00002 0.00002 2.03583 A60 2.12158 0.00001 0.00007 0.00003 0.00009 2.12167 D1 -0.26081 0.00000 0.00065 0.00052 0.00117 -0.25963 D2 2.90170 0.00001 0.00072 0.00041 0.00113 2.90283 D3 1.86696 0.00000 0.00083 0.00054 0.00136 1.86833 D4 -1.25371 0.00000 0.00089 0.00042 0.00132 -1.25240 D5 -2.40484 0.00000 0.00083 0.00048 0.00131 -2.40353 D6 0.75767 0.00000 0.00089 0.00037 0.00127 0.75894 D7 0.76103 0.00000 -0.00034 -0.00054 -0.00088 0.76014 D8 2.89434 0.00000 -0.00032 -0.00051 -0.00084 2.89351 D9 -1.35213 0.00000 -0.00037 -0.00052 -0.00089 -1.35301 D10 -1.35434 0.00000 -0.00056 -0.00054 -0.00110 -1.35545 D11 0.77897 0.00000 -0.00055 -0.00051 -0.00106 0.77792 D12 2.81569 0.00000 -0.00060 -0.00052 -0.00111 2.81458 D13 2.90653 0.00000 -0.00055 -0.00052 -0.00106 2.90547 D14 -1.24334 0.00000 -0.00053 -0.00049 -0.00102 -1.24436 D15 0.79338 0.00000 -0.00058 -0.00049 -0.00107 0.79231 D16 0.02053 0.00000 -0.00066 -0.00009 -0.00075 0.01978 D17 -3.10866 0.00000 -0.00027 -0.00011 -0.00038 -3.10904 D18 3.13996 0.00000 -0.00073 0.00003 -0.00070 3.13925 D19 0.01077 0.00000 -0.00034 0.00001 -0.00033 0.01044 D20 -0.29529 0.00000 0.00034 -0.00030 0.00004 -0.29526 D21 1.83158 0.00000 0.00043 -0.00024 0.00020 1.83178 D22 -2.43825 0.00001 0.00046 -0.00018 0.00028 -2.43798 D23 2.83402 0.00000 -0.00005 -0.00029 -0.00033 2.83368 D24 -1.32229 0.00000 0.00005 -0.00022 -0.00017 -1.32247 D25 0.69106 0.00000 0.00007 -0.00017 -0.00009 0.69097 D26 2.99697 0.00000 0.00007 0.00023 0.00030 2.99727 D27 -0.61173 0.00001 0.00016 0.00033 0.00048 -0.61125 D28 -0.13264 0.00000 0.00044 0.00021 0.00066 -0.13198 D29 2.54184 0.00001 0.00053 0.00031 0.00084 2.54269 D30 0.80057 0.00000 -0.00005 0.00025 0.00020 0.80077 D31 2.93499 0.00000 -0.00001 0.00022 0.00021 2.93521 D32 -1.31373 0.00000 -0.00003 0.00021 0.00018 -1.31355 D33 -1.30836 0.00000 -0.00020 0.00015 -0.00004 -1.30841 D34 0.82606 0.00000 -0.00016 0.00013 -0.00003 0.82603 D35 2.86053 0.00000 -0.00018 0.00011 -0.00007 2.86046 D36 2.95040 0.00000 -0.00020 0.00015 -0.00005 2.95035 D37 -1.19836 0.00000 -0.00016 0.00012 -0.00004 -1.19840 D38 0.83611 0.00000 -0.00018 0.00011 -0.00007 0.83603 D39 -1.04576 0.00000 0.00005 0.00018 0.00023 -1.04553 D40 3.10614 0.00000 0.00004 0.00013 0.00017 3.10631 D41 1.06686 0.00000 0.00007 0.00018 0.00025 1.06712 D42 3.10639 0.00000 -0.00002 0.00023 0.00021 3.10660 D43 0.97510 0.00000 -0.00002 0.00017 0.00015 0.97525 D44 -1.06417 0.00000 0.00001 0.00022 0.00023 -1.06394 D45 1.06828 0.00000 0.00003 0.00019 0.00022 1.06851 D46 -1.06301 0.00000 0.00003 0.00014 0.00017 -1.06284 D47 -3.10228 0.00000 0.00006 0.00019 0.00025 -3.10204 D48 -0.17815 0.00001 -0.00019 0.00002 -0.00017 -0.17832 D49 1.94289 0.00000 -0.00019 -0.00005 -0.00024 1.94265 D50 -2.32368 0.00000 -0.00019 -0.00003 -0.00022 -2.32390 D51 1.91710 0.00000 -0.00028 -0.00008 -0.00037 1.91674 D52 -2.24505 0.00000 -0.00028 -0.00015 -0.00043 -2.24548 D53 -0.22843 0.00000 -0.00029 -0.00013 -0.00041 -0.22885 D54 -2.29667 0.00000 -0.00034 -0.00004 -0.00038 -2.29705 D55 -0.17564 0.00000 -0.00034 -0.00010 -0.00044 -0.17608 D56 1.84097 0.00000 -0.00035 -0.00008 -0.00042 1.84055 D57 -0.91640 0.00000 0.00035 0.00001 0.00035 -0.91605 D58 1.64916 0.00000 0.00040 0.00002 0.00042 1.64958 D59 -2.99232 0.00000 0.00043 0.00003 0.00046 -2.99187 D60 -0.42677 0.00000 0.00048 0.00004 0.00052 -0.42624 D61 1.14129 0.00001 0.00046 0.00013 0.00059 1.14188 D62 -2.57633 0.00001 0.00052 0.00014 0.00065 -2.57568 D63 0.70569 0.00000 0.00000 -0.00003 -0.00003 0.70566 D64 2.85224 0.00000 -0.00001 -0.00003 -0.00004 2.85220 D65 -1.41796 0.00000 0.00000 0.00001 0.00001 -1.41795 D66 -1.40658 0.00000 0.00000 0.00001 0.00001 -1.40657 D67 0.73997 0.00000 -0.00001 0.00001 0.00000 0.73997 D68 2.75295 0.00000 0.00001 0.00005 0.00005 2.75301 D69 2.85594 0.00000 0.00000 0.00003 0.00003 2.85597 D70 -1.28069 0.00000 -0.00001 0.00003 0.00002 -1.28067 D71 0.73229 0.00000 0.00001 0.00007 0.00007 0.73237 D72 -0.14583 -0.00001 0.00017 0.00000 0.00018 -0.14566 D73 1.96446 0.00001 0.00030 0.00011 0.00041 1.96487 D74 -2.26302 0.00000 0.00027 0.00006 0.00033 -2.26268 D75 -2.28692 0.00000 0.00019 -0.00001 0.00018 -2.28673 D76 -0.17663 0.00001 0.00032 0.00010 0.00042 -0.17621 D77 1.87908 0.00000 0.00029 0.00005 0.00034 1.87943 D78 1.98382 0.00000 0.00019 -0.00003 0.00016 1.98398 D79 -2.18908 0.00001 0.00031 0.00008 0.00039 -2.18868 D80 -0.13337 0.00000 0.00029 0.00003 0.00032 -0.13305 D81 1.85657 0.00000 -0.00021 0.00005 -0.00016 1.85641 D82 -0.88511 0.00000 -0.00025 -0.00002 -0.00027 -0.88538 D83 -0.23421 0.00000 -0.00029 -0.00001 -0.00030 -0.23451 D84 -2.97590 0.00000 -0.00032 -0.00009 -0.00041 -2.97631 D85 -2.35218 0.00000 -0.00036 0.00000 -0.00036 -2.35254 D86 1.18933 0.00000 -0.00039 -0.00008 -0.00047 1.18885 D87 -1.08975 -0.00001 -0.00013 -0.00012 -0.00025 -1.09000 D88 2.66001 -0.00001 -0.00016 -0.00013 -0.00029 2.65972 D89 1.64413 -0.00001 -0.00008 -0.00003 -0.00011 1.64403 D90 -0.88930 0.00000 -0.00011 -0.00004 -0.00014 -0.88944 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003381 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-5.392880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738822 -1.072397 -0.385649 2 6 0 -1.290869 -0.947577 -0.746355 3 6 0 -0.513801 0.099450 -0.399226 4 6 0 -1.043322 1.248216 0.421528 5 6 0 -2.577361 1.302387 0.449171 6 6 0 -3.167615 -0.088296 0.713269 7 1 0 -3.346468 -0.902655 -1.300426 8 1 0 -0.648772 1.146666 1.454248 9 1 0 -2.916508 2.016393 1.221131 10 1 0 -4.269639 -0.034340 0.767554 11 6 0 1.906646 -1.657262 0.333313 12 6 0 2.392204 -0.452633 1.235731 13 6 0 2.722386 0.892887 0.512556 14 6 0 1.760244 1.341950 -0.654483 15 6 0 0.878077 0.140209 -0.838460 16 6 0 1.690048 -0.963356 -0.965341 17 1 0 2.669751 -2.447858 0.274722 18 1 0 1.594265 -0.257743 1.974690 19 1 0 2.748336 1.690724 1.273374 20 1 0 1.195783 2.248249 -0.378822 21 1 0 2.348259 1.599209 -1.551272 22 1 0 3.741166 0.816812 0.092219 23 1 0 3.286140 -0.769511 1.796804 24 1 0 1.001281 -2.110757 0.769786 25 1 0 -2.959301 -2.110404 -0.065260 26 1 0 -2.825450 -0.458183 1.698765 27 1 0 -2.953001 1.688384 -0.518354 28 1 0 -0.645188 2.209995 0.037096 29 1 0 2.513365 -0.984399 -1.671430 30 1 0 -0.894490 -1.769667 -1.341864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497417 0.000000 3 C 2.514782 1.349296 0.000000 4 C 2.985214 2.499347 1.507877 0.000000 5 C 2.522417 2.854239 2.534781 1.535245 0.000000 6 C 1.536209 2.528051 2.883682 2.526658 1.533670 7 H 1.111243 2.129436 3.136938 3.591080 2.918017 8 H 3.560586 3.104963 2.133130 1.110176 2.180340 9 H 3.486250 3.911371 3.474655 2.176761 1.104875 10 H 2.179642 3.463956 3.935174 3.489098 2.179910 11 C 4.737019 3.448686 3.079157 4.141484 5.373943 12 C 5.416679 4.211729 3.379755 3.919012 5.328729 13 C 5.873152 4.591120 3.454532 3.783530 5.315923 14 C 5.113017 3.815713 2.603890 3.004425 4.475985 15 C 3.841537 2.428186 1.460106 2.550886 3.866355 16 C 4.467977 2.988991 2.511373 3.779651 5.034403 17 H 5.619667 4.356599 4.132553 5.241129 6.451896 18 H 5.001051 4.025414 3.194840 3.411318 4.707832 19 H 6.363654 5.230211 3.996408 3.911281 5.403070 20 H 5.148578 4.065934 2.745984 2.579577 3.977040 21 H 5.862981 4.514118 3.430433 3.939283 5.324623 22 H 6.766662 5.397930 4.342910 4.815171 6.347203 23 H 6.415217 5.239120 4.474057 4.970598 6.363138 24 H 4.049889 2.984230 2.923539 3.947707 4.955707 25 H 1.108476 2.144697 3.312924 3.897213 3.472413 26 H 2.174752 2.927979 3.171158 2.778329 2.173163 27 H 2.772255 3.124574 2.913521 2.173477 1.107341 28 H 3.916135 3.316769 2.159175 1.109647 2.174133 29 H 5.407998 3.915267 3.457885 4.692021 5.970078 30 H 2.191368 1.089760 2.127696 3.498473 3.934129 6 7 8 9 10 6 C 0.000000 7 H 2.179481 0.000000 8 H 2.901508 4.366406 0.000000 9 H 2.179609 3.881231 2.439957 0.000000 10 H 1.104679 2.425439 3.870013 2.498440 0.000000 11 C 5.324861 5.552813 3.955840 6.127542 6.400698 12 C 5.596186 6.290228 3.442826 5.854804 6.691361 13 C 5.974539 6.583454 3.509402 5.793226 7.057846 14 C 5.310381 5.615514 3.207529 5.083779 6.346326 15 C 4.339089 4.375815 2.932701 4.707531 5.395250 16 C 5.213477 5.048015 3.971987 5.905922 6.275656 17 H 6.311474 6.408091 5.032344 7.213288 7.363633 18 H 4.929036 5.962645 2.697118 5.107506 5.991032 19 H 6.202991 7.106102 3.445150 5.674438 7.244561 20 H 5.068663 5.604426 2.824184 4.418658 6.032845 21 H 6.196828 6.225123 4.268505 5.964731 7.200139 22 H 6.995439 7.424997 4.608197 6.858429 8.084153 23 H 6.579441 7.321342 4.390059 6.823892 7.660915 24 H 4.633923 4.964697 3.715101 5.708428 5.665167 25 H 2.176792 1.770365 4.272699 4.322856 2.592413 26 H 1.106840 3.076388 2.715374 2.521895 1.769881 27 H 2.172452 2.734947 3.081248 1.770517 2.520887 28 H 3.478791 4.332951 1.771722 2.568718 4.325188 29 H 6.226020 5.872135 4.930559 6.845084 7.270515 30 H 3.495379 2.601080 4.047668 4.999174 4.341961 11 12 13 14 15 11 C 0.000000 12 C 1.581536 0.000000 13 C 2.683434 1.562826 0.000000 14 C 3.161083 2.681942 1.577770 0.000000 15 C 2.379476 2.635586 2.406916 1.502081 0.000000 16 C 1.488261 2.366131 2.587574 2.327230 1.375955 17 H 1.100366 2.231926 3.349614 4.006654 3.338767 18 H 2.179531 1.104875 2.175877 3.082064 2.930035 19 H 3.577872 2.173069 1.102752 2.194220 3.218976 20 H 4.033048 3.366448 2.227573 1.102716 2.180834 21 H 3.788309 3.461123 2.213198 1.102802 2.190483 22 H 3.089438 2.176880 1.104709 2.181143 3.085650 23 H 2.198389 1.101969 2.175012 3.577071 3.683881 24 H 1.102657 2.213853 3.471347 3.811267 2.769203 25 H 4.903227 5.751469 6.452534 5.877078 4.515370 26 H 5.069022 5.238163 5.831893 5.459565 4.528984 27 H 5.961112 6.019302 5.822853 4.727920 4.144451 28 H 4.642766 4.213320 3.647107 2.649129 2.714949 29 H 2.199965 2.957877 2.887505 2.648258 2.152383 30 H 3.265764 4.379604 4.858998 4.147561 2.653871 16 17 18 19 20 16 C 0.000000 17 H 2.168253 0.000000 18 H 3.025036 2.973746 0.000000 19 H 3.629870 4.258092 2.370706 0.000000 20 H 3.301926 4.965192 3.460897 2.334739 0.000000 21 H 2.709852 4.451558 4.055759 2.854305 1.767510 22 H 2.914535 3.440829 3.050827 1.773290 2.958018 23 H 3.196018 2.348089 1.776510 2.572152 4.267296 24 H 2.191254 1.772715 2.288468 4.213913 4.511992 25 H 4.872608 5.649398 5.322473 6.986962 6.030000 26 H 5.267104 6.015310 4.432854 5.988811 5.273657 27 H 5.365578 7.025156 5.538982 5.976248 4.188714 28 H 4.065509 5.721965 3.854757 3.648839 1.887756 29 H 1.084830 2.440015 3.829747 3.985394 3.722482 30 H 2.733449 3.972041 4.413541 5.664270 4.630371 21 22 23 24 25 21 H 0.000000 22 H 2.292029 0.000000 23 H 4.207145 2.372567 0.000000 24 H 4.578811 4.066537 2.841529 0.000000 25 H 6.643768 7.313662 6.653632 4.047656 0.000000 26 H 6.446927 6.879466 6.120300 4.270583 2.420647 27 H 5.401687 6.778223 7.094229 5.632862 3.825719 28 H 3.443355 4.602618 5.237305 4.681516 4.902187 29 H 2.591666 2.803982 3.559776 3.084577 5.813583 30 H 4.680662 5.498706 5.322520 2.858209 2.451380 26 27 28 29 30 26 H 0.000000 27 H 3.088631 0.000000 28 H 3.825423 2.430351 0.000000 29 H 6.335461 6.193102 4.806212 0.000000 30 H 3.833278 4.107767 4.219169 3.512654 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 2.706583 1.207728 -0.196009 2 6 0 1.261863 1.115301 -0.578763 3 6 0 0.512629 0.002267 -0.435927 4 6 0 1.072815 -1.265553 0.157806 5 6 0 2.607779 -1.284512 0.180241 6 6 0 3.162185 0.047101 0.701381 7 1 0 3.317190 1.227431 -1.124251 8 1 0 0.677157 -1.368773 1.189935 9 1 0 2.966333 -2.121143 0.806529 10 1 0 4.265308 0.012282 0.748512 11 6 0 -1.951500 1.528559 0.603163 12 6 0 -2.404496 0.164559 1.263127 13 6 0 -2.700704 -1.030308 0.300329 14 6 0 -1.728826 -1.228718 -0.926637 15 6 0 -0.878315 0.008496 -0.879938 16 6 0 -1.718754 1.095120 -0.801429 17 1 0 -2.734896 2.296328 0.690507 18 1 0 -1.600788 -0.144312 1.955514 19 1 0 -2.704968 -1.956564 0.898737 20 1 0 -1.140721 -2.155745 -0.823026 21 1 0 -2.311187 -1.329033 -1.857746 22 1 0 -3.721675 -0.903284 -0.101996 23 1 0 -3.305582 0.348041 1.870346 24 1 0 -1.057594 1.915690 1.119801 25 1 0 2.900545 2.172978 0.313295 26 1 0 2.811883 0.217572 1.737394 27 1 0 2.991987 -1.473301 -0.841007 28 1 0 0.699199 -2.148546 -0.400809 29 1 0 -2.543288 1.226470 -1.494067 30 1 0 0.843535 2.023663 -1.011726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979906 0.6152037 0.5483705 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 412.6322075735 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000010 -0.000034 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) = 0.669705881815E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000361 0.000005845 0.000005172 2 6 -0.000009004 -0.000005355 -0.000002528 3 6 0.000007736 0.000002380 -0.000006467 4 6 0.000007468 -0.000007180 0.000015995 5 6 -0.000003645 -0.000008507 -0.000002935 6 6 0.000001630 0.000002293 -0.000009292 7 1 0.000000973 -0.000000907 0.000000944 8 1 -0.000003447 0.000001258 -0.000007421 9 1 -0.000001682 0.000001509 0.000005764 10 1 -0.000000717 -0.000000146 -0.000003382 11 6 -0.000010363 0.000012206 0.000014114 12 6 -0.000002831 -0.000006645 -0.000007877 13 6 0.000007679 -0.000003064 -0.000000346 14 6 -0.000017260 -0.000003599 0.000012071 15 6 -0.000007760 0.000019463 0.000013248 16 6 0.000011703 -0.000009808 -0.000011902 17 1 0.000008300 -0.000005473 -0.000001594 18 1 -0.000001625 0.000000456 0.000002796 19 1 -0.000002284 0.000000837 -0.000001224 20 1 0.000008885 -0.000005507 -0.000002172 21 1 0.000005546 0.000002003 -0.000008108 22 1 -0.000002272 0.000001610 -0.000001000 23 1 -0.000000881 -0.000000610 0.000000381 24 1 0.000004754 0.000001438 -0.000002214 25 1 0.000000318 0.000000469 0.000002321 26 1 0.000000891 -0.000001454 0.000001365 27 1 -0.000001316 0.000001028 -0.000000570 28 1 0.000002064 0.000008132 -0.000005837 29 1 -0.000002509 0.000000290 -0.000000863 30 1 0.000000009 -0.000002962 0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019463 RMS 0.000006282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011987 RMS 0.000002849 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= -7.46D-08 DEPred=-5.39D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00107 0.00320 0.00334 0.00543 0.00870 Eigenvalues --- 0.01277 0.01533 0.01586 0.01706 0.01805 Eigenvalues --- 0.02446 0.02667 0.02897 0.03249 0.03694 Eigenvalues --- 0.04128 0.04190 0.04724 0.04860 0.04953 Eigenvalues --- 0.05011 0.05240 0.05471 0.05721 0.05924 Eigenvalues --- 0.06064 0.06812 0.07290 0.07425 0.07442 Eigenvalues --- 0.07935 0.07969 0.07985 0.08046 0.08991 Eigenvalues --- 0.09047 0.09458 0.09530 0.09582 0.10944 Eigenvalues --- 0.11808 0.12196 0.12526 0.13661 0.15969 Eigenvalues --- 0.16188 0.18641 0.19133 0.19680 0.22092 Eigenvalues --- 0.22625 0.23190 0.24439 0.25137 0.26025 Eigenvalues --- 0.26873 0.27992 0.28187 0.28472 0.30966 Eigenvalues --- 0.31725 0.32078 0.32420 0.32565 0.32730 Eigenvalues --- 0.32830 0.32881 0.32969 0.33077 0.33149 Eigenvalues --- 0.33169 0.33204 0.33303 0.33369 0.33395 Eigenvalues --- 0.33456 0.33492 0.33646 0.34855 0.35357 Eigenvalues --- 0.36093 0.40173 0.50390 0.56277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.35650033D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27828 -0.27978 -0.05929 0.07068 -0.00989 Iteration 1 RMS(Cart)= 0.00029264 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 0.00000 0.00000 -0.00001 -0.00001 2.82970 R2 2.90302 -0.00001 0.00001 -0.00004 -0.00003 2.90298 R3 2.09995 0.00000 -0.00002 0.00000 -0.00001 2.09993 R4 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 R5 2.54980 0.00001 -0.00001 0.00002 0.00002 2.54982 R6 2.05935 0.00000 0.00000 0.00000 0.00001 2.05936 R7 2.84947 0.00000 -0.00001 0.00002 0.00000 2.84948 R8 2.75920 0.00000 -0.00001 0.00001 0.00000 2.75920 R9 2.90119 0.00001 -0.00001 0.00003 0.00003 2.90122 R10 2.09793 -0.00001 -0.00003 -0.00001 -0.00004 2.09789 R11 2.09693 0.00001 0.00002 0.00002 0.00004 2.09697 R12 2.89822 -0.00001 -0.00001 -0.00001 -0.00002 2.89819 R13 2.08791 0.00001 0.00000 0.00002 0.00002 2.08793 R14 2.09257 0.00000 0.00000 0.00000 0.00001 2.09258 R15 2.08754 0.00000 -0.00001 0.00001 0.00000 2.08754 R16 2.09162 0.00000 0.00001 0.00000 0.00001 2.09163 R17 2.98867 -0.00001 -0.00003 -0.00002 -0.00005 2.98862 R18 2.81240 0.00000 0.00000 0.00003 0.00003 2.81243 R19 2.07939 0.00001 0.00002 0.00002 0.00004 2.07943 R20 2.08372 -0.00001 -0.00002 -0.00001 -0.00003 2.08369 R21 2.95331 0.00000 -0.00002 0.00001 0.00000 2.95331 R22 2.08791 0.00000 0.00001 0.00001 0.00001 2.08793 R23 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R24 2.98155 0.00000 0.00001 -0.00001 0.00001 2.98156 R25 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R26 2.08760 0.00000 0.00000 0.00000 -0.00001 2.08759 R27 2.83852 -0.00001 -0.00003 0.00000 -0.00003 2.83849 R28 2.08383 -0.00001 -0.00004 -0.00001 -0.00005 2.08379 R29 2.08399 0.00001 0.00003 0.00001 0.00004 2.08404 R30 2.60018 0.00001 0.00000 0.00003 0.00004 2.60022 R31 2.05003 0.00000 -0.00001 0.00000 -0.00001 2.05002 A1 1.97015 0.00000 0.00001 0.00005 0.00006 1.97020 A2 1.89412 0.00000 0.00001 -0.00001 0.00001 1.89413 A3 1.91773 0.00000 -0.00002 -0.00001 -0.00003 1.91770 A4 1.91600 0.00000 0.00001 0.00000 0.00001 1.91601 A5 1.91516 0.00000 -0.00001 -0.00003 -0.00004 1.91512 A6 1.84649 0.00000 -0.00001 0.00001 0.00000 1.84649 A7 2.16469 0.00000 0.00000 0.00002 0.00002 2.16471 A8 2.00476 0.00000 -0.00001 -0.00002 -0.00003 2.00473 A9 2.11355 0.00000 0.00000 0.00000 0.00001 2.11355 A10 2.12818 0.00000 0.00002 -0.00003 -0.00001 2.12817 A11 2.08663 0.00000 -0.00001 0.00002 0.00001 2.08664 A12 2.06830 0.00000 -0.00001 0.00001 0.00000 2.06830 A13 1.96880 0.00000 0.00001 -0.00002 -0.00001 1.96878 A14 1.88793 0.00000 0.00005 -0.00001 0.00005 1.88798 A15 1.92384 0.00000 -0.00005 0.00002 -0.00003 1.92380 A16 1.91941 0.00000 0.00001 0.00001 0.00002 1.91943 A17 1.91152 0.00000 -0.00005 0.00001 -0.00004 1.91148 A18 1.84839 0.00000 0.00002 0.00000 0.00002 1.84841 A19 1.93442 0.00000 0.00005 0.00000 0.00005 1.93447 A20 1.91994 0.00000 -0.00001 0.00000 -0.00001 1.91993 A21 1.91296 0.00000 -0.00001 0.00001 0.00000 1.91296 A22 1.92574 0.00000 -0.00002 -0.00002 -0.00004 1.92570 A23 1.91345 0.00000 0.00000 0.00000 0.00000 1.91345 A24 1.85571 0.00000 0.00000 0.00001 0.00000 1.85571 A25 1.92866 0.00000 0.00004 0.00004 0.00007 1.92873 A26 1.92292 0.00000 0.00000 -0.00003 -0.00004 1.92289 A27 1.91405 0.00000 -0.00001 -0.00001 -0.00002 1.91403 A28 1.92635 0.00000 -0.00001 -0.00001 -0.00002 1.92634 A29 1.91492 0.00000 -0.00001 0.00000 -0.00001 1.91491 A30 1.85559 0.00000 0.00000 0.00001 0.00001 1.85560 A31 1.75936 0.00000 0.00003 0.00000 0.00003 1.75939 A32 1.94413 0.00000 -0.00003 0.00000 -0.00003 1.94410 A33 1.91716 0.00000 0.00003 -0.00001 0.00002 1.91718 A34 1.97085 0.00000 -0.00006 0.00001 -0.00005 1.97080 A35 2.00167 0.00000 0.00002 0.00000 0.00002 2.00170 A36 1.87025 0.00000 0.00000 0.00000 0.00001 1.87026 A37 2.04497 0.00000 -0.00001 -0.00001 -0.00001 2.04496 A38 1.86947 0.00000 0.00000 0.00001 0.00001 1.86948 A39 1.89711 0.00000 0.00001 -0.00001 0.00000 1.89711 A40 1.88620 0.00000 -0.00001 0.00002 0.00001 1.88621 A41 1.88787 0.00000 0.00000 0.00000 0.00001 1.88788 A42 1.87135 0.00000 0.00000 -0.00001 -0.00001 1.87134 A43 2.04708 0.00000 0.00000 -0.00001 -0.00002 2.04707 A44 1.88453 0.00000 0.00000 0.00001 0.00000 1.88454 A45 1.88769 0.00000 0.00001 0.00002 0.00004 1.88773 A46 1.89521 0.00000 -0.00001 -0.00002 -0.00003 1.89518 A47 1.87605 0.00000 -0.00001 0.00000 -0.00001 1.87604 A48 1.86569 0.00000 0.00002 0.00000 0.00002 1.86571 A49 1.79366 0.00000 -0.00002 0.00001 -0.00001 1.79365 A50 1.94032 0.00000 0.00001 -0.00001 0.00000 1.94031 A51 1.92063 0.00000 -0.00003 0.00000 -0.00003 1.92060 A52 1.96875 0.00000 0.00007 0.00001 0.00008 1.96884 A53 1.98251 0.00000 -0.00002 0.00000 -0.00002 1.98249 A54 1.85928 0.00000 -0.00002 0.00000 -0.00002 1.85926 A55 2.14759 0.00000 0.00003 0.00002 0.00005 2.14764 A56 2.17474 0.00000 0.00000 0.00002 0.00002 2.17476 A57 1.88220 0.00000 0.00002 -0.00002 0.00000 1.88219 A58 1.95991 0.00000 -0.00003 0.00000 -0.00003 1.95989 A59 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 A60 2.12167 0.00000 0.00001 -0.00001 0.00000 2.12168 D1 -0.25963 0.00000 0.00011 0.00014 0.00025 -0.25939 D2 2.90283 0.00000 0.00012 0.00009 0.00021 2.90304 D3 1.86833 0.00000 0.00014 0.00016 0.00030 1.86862 D4 -1.25240 0.00000 0.00015 0.00011 0.00026 -1.25214 D5 -2.40353 0.00000 0.00013 0.00016 0.00029 -2.40324 D6 0.75894 0.00000 0.00014 0.00011 0.00024 0.75918 D7 0.76014 0.00000 -0.00011 -0.00018 -0.00029 0.75985 D8 2.89351 0.00000 -0.00010 -0.00019 -0.00029 2.89322 D9 -1.35301 0.00000 -0.00011 -0.00020 -0.00031 -1.35333 D10 -1.35545 0.00000 -0.00014 -0.00020 -0.00034 -1.35579 D11 0.77792 0.00000 -0.00014 -0.00020 -0.00034 0.77758 D12 2.81458 0.00000 -0.00015 -0.00022 -0.00036 2.81422 D13 2.90547 0.00000 -0.00014 -0.00019 -0.00032 2.90514 D14 -1.24436 0.00000 -0.00013 -0.00019 -0.00032 -1.24467 D15 0.79231 0.00000 -0.00014 -0.00020 -0.00034 0.79196 D16 0.01978 0.00000 -0.00010 0.00004 -0.00006 0.01972 D17 -3.10904 0.00000 0.00002 0.00000 0.00002 -3.10901 D18 3.13925 0.00000 -0.00011 0.00010 -0.00001 3.13924 D19 0.01044 0.00000 0.00001 0.00005 0.00007 0.01051 D20 -0.29526 0.00000 0.00011 -0.00017 -0.00007 -0.29533 D21 1.83178 0.00000 0.00017 -0.00018 -0.00002 1.83176 D22 -2.43798 0.00000 0.00019 -0.00018 0.00001 -2.43796 D23 2.83368 0.00000 -0.00002 -0.00013 -0.00015 2.83354 D24 -1.32247 0.00000 0.00004 -0.00014 -0.00010 -1.32256 D25 0.69097 0.00000 0.00007 -0.00013 -0.00006 0.69090 D26 2.99727 0.00000 0.00004 0.00017 0.00020 2.99747 D27 -0.61125 0.00000 0.00019 0.00020 0.00038 -0.61086 D28 -0.13198 0.00000 0.00016 0.00012 0.00028 -0.13170 D29 2.54269 0.00000 0.00031 0.00016 0.00046 2.54315 D30 0.80077 0.00000 -0.00011 0.00011 0.00001 0.80077 D31 2.93521 0.00000 -0.00011 0.00009 -0.00002 2.93519 D32 -1.31355 0.00000 -0.00013 0.00011 -0.00003 -1.31357 D33 -1.30841 0.00000 -0.00019 0.00013 -0.00006 -1.30847 D34 0.82603 0.00000 -0.00020 0.00011 -0.00009 0.82594 D35 2.86046 0.00000 -0.00022 0.00013 -0.00009 2.86037 D36 2.95035 0.00000 -0.00020 0.00012 -0.00007 2.95028 D37 -1.19840 0.00000 -0.00020 0.00010 -0.00010 -1.19849 D38 0.83603 0.00000 -0.00022 0.00012 -0.00010 0.83593 D39 -1.04553 0.00000 0.00011 0.00006 0.00017 -1.04535 D40 3.10631 0.00000 0.00010 0.00008 0.00018 3.10649 D41 1.06712 0.00000 0.00012 0.00007 0.00019 1.06730 D42 3.10660 0.00000 0.00011 0.00007 0.00018 3.10678 D43 0.97525 0.00000 0.00010 0.00009 0.00019 0.97544 D44 -1.06394 0.00000 0.00012 0.00008 0.00019 -1.06375 D45 1.06851 0.00000 0.00013 0.00008 0.00020 1.06871 D46 -1.06284 0.00000 0.00011 0.00010 0.00021 -1.06263 D47 -3.10204 0.00000 0.00013 0.00009 0.00022 -3.10182 D48 -0.17832 0.00000 -0.00003 -0.00007 -0.00010 -0.17842 D49 1.94265 0.00000 -0.00004 -0.00004 -0.00009 1.94256 D50 -2.32390 0.00000 -0.00004 -0.00006 -0.00010 -2.32400 D51 1.91674 0.00000 -0.00009 -0.00006 -0.00015 1.91659 D52 -2.24548 0.00000 -0.00011 -0.00004 -0.00014 -2.24562 D53 -0.22885 0.00000 -0.00010 -0.00005 -0.00015 -0.22900 D54 -2.29705 0.00000 -0.00008 -0.00006 -0.00015 -2.29720 D55 -0.17608 0.00000 -0.00010 -0.00004 -0.00014 -0.17622 D56 1.84055 0.00000 -0.00009 -0.00005 -0.00015 1.84040 D57 -0.91605 0.00000 0.00006 0.00003 0.00010 -0.91595 D58 1.64958 0.00000 0.00005 0.00003 0.00008 1.64965 D59 -2.99187 0.00000 0.00010 0.00003 0.00013 -2.99173 D60 -0.42624 0.00000 0.00009 0.00003 0.00012 -0.42613 D61 1.14188 0.00000 0.00013 0.00002 0.00015 1.14203 D62 -2.57568 0.00000 0.00012 0.00002 0.00013 -2.57555 D63 0.70566 0.00000 0.00000 0.00008 0.00007 0.70573 D64 2.85220 0.00000 -0.00002 0.00004 0.00002 2.85222 D65 -1.41795 0.00000 0.00000 0.00007 0.00007 -1.41788 D66 -1.40657 0.00000 0.00000 0.00006 0.00006 -1.40651 D67 0.73997 0.00000 -0.00002 0.00003 0.00001 0.73998 D68 2.75301 0.00000 0.00001 0.00005 0.00006 2.75306 D69 2.85597 0.00000 0.00001 0.00006 0.00007 2.85604 D70 -1.28067 0.00000 -0.00001 0.00003 0.00002 -1.28065 D71 0.73237 0.00000 0.00001 0.00005 0.00006 0.73243 D72 -0.14566 0.00000 0.00004 -0.00002 0.00001 -0.14564 D73 1.96487 0.00000 0.00012 -0.00001 0.00011 1.96497 D74 -2.26268 0.00000 0.00009 -0.00003 0.00006 -2.26262 D75 -2.28673 0.00000 0.00005 -0.00001 0.00005 -2.28669 D76 -0.17621 0.00000 0.00013 0.00000 0.00014 -0.17607 D77 1.87943 0.00000 0.00010 -0.00001 0.00009 1.87952 D78 1.98398 0.00000 0.00004 0.00000 0.00004 1.98402 D79 -2.18868 0.00000 0.00013 0.00001 0.00014 -2.18855 D80 -0.13305 0.00000 0.00009 0.00000 0.00009 -0.13296 D81 1.85641 0.00000 0.00006 0.00004 0.00010 1.85651 D82 -0.88538 0.00000 -0.00006 0.00000 -0.00006 -0.88544 D83 -0.23451 0.00000 0.00002 0.00004 0.00007 -0.23445 D84 -2.97631 0.00000 -0.00010 0.00001 -0.00009 -2.97640 D85 -2.35254 0.00000 0.00000 0.00004 0.00004 -2.35250 D86 1.18885 0.00000 -0.00012 0.00000 -0.00012 1.18874 D87 -1.09000 0.00000 -0.00014 -0.00004 -0.00018 -1.09018 D88 2.65972 0.00000 -0.00013 -0.00004 -0.00017 2.65955 D89 1.64403 0.00000 -0.00001 0.00000 -0.00001 1.64401 D90 -0.88944 0.00000 0.00001 -0.00001 0.00000 -0.88944 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-8.402929D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1112 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(2,30) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,15) 1.4601 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5352 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1102 -DE/DX = 0.0 ! ! R11 R(4,28) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5337 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1049 -DE/DX = 0.0 ! ! R14 R(5,27) 1.1073 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1047 -DE/DX = 0.0 ! ! R16 R(6,26) 1.1068 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5815 -DE/DX = 0.0 ! ! R18 R(11,16) 1.4883 -DE/DX = 0.0 ! ! R19 R(11,17) 1.1004 -DE/DX = 0.0 ! ! R20 R(11,24) 1.1027 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5628 -DE/DX = 0.0 ! ! R22 R(12,18) 1.1049 -DE/DX = 0.0 ! ! R23 R(12,23) 1.102 -DE/DX = 0.0 ! ! R24 R(13,14) 1.5778 -DE/DX = 0.0 ! ! R25 R(13,19) 1.1028 -DE/DX = 0.0 ! ! R26 R(13,22) 1.1047 -DE/DX = 0.0 ! ! R27 R(14,15) 1.5021 -DE/DX = 0.0 ! ! R28 R(14,20) 1.1027 -DE/DX = 0.0 ! ! R29 R(14,21) 1.1028 -DE/DX = 0.0 ! ! R30 R(15,16) 1.376 -DE/DX = 0.0 ! ! R31 R(16,29) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8812 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5253 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.8778 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7789 -DE/DX = 0.0 ! ! A5 A(6,1,25) 109.7307 -DE/DX = 0.0 ! ! A6 A(7,1,25) 105.7958 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.0277 -DE/DX = 0.0 ! ! A8 A(1,2,30) 114.864 -DE/DX = 0.0 ! ! A9 A(3,2,30) 121.0973 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.9357 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.5554 -DE/DX = 0.0 ! ! A12 A(4,3,15) 118.505 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8038 -DE/DX = 0.0 ! ! A14 A(3,4,8) 108.1704 -DE/DX = 0.0 ! ! A15 A(3,4,28) 110.2276 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.9739 -DE/DX = 0.0 ! ! A17 A(5,4,28) 109.5219 -DE/DX = 0.0 ! ! A18 A(8,4,28) 105.905 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8343 -DE/DX = 0.0 ! ! A20 A(4,5,9) 110.0046 -DE/DX = 0.0 ! ! A21 A(4,5,27) 109.6047 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.3365 -DE/DX = 0.0 ! ! A23 A(6,5,27) 109.6324 -DE/DX = 0.0 ! ! A24 A(9,5,27) 106.3244 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.5039 -DE/DX = 0.0 ! ! A26 A(1,6,10) 110.1753 -DE/DX = 0.0 ! ! A27 A(1,6,26) 109.6671 -DE/DX = 0.0 ! ! A28 A(5,6,10) 110.3718 -DE/DX = 0.0 ! ! A29 A(5,6,26) 109.7169 -DE/DX = 0.0 ! ! A30 A(10,6,26) 106.3177 -DE/DX = 0.0 ! ! A31 A(12,11,16) 100.8038 -DE/DX = 0.0 ! ! A32 A(12,11,17) 111.3905 -DE/DX = 0.0 ! ! A33 A(12,11,24) 109.8453 -DE/DX = 0.0 ! ! A34 A(16,11,17) 112.9211 -DE/DX = 0.0 ! ! A35 A(16,11,24) 114.6875 -DE/DX = 0.0 ! ! A36 A(17,11,24) 107.1574 -DE/DX = 0.0 ! ! A37 A(11,12,13) 117.1681 -DE/DX = 0.0 ! ! A38 A(11,12,18) 107.1126 -DE/DX = 0.0 ! ! A39 A(11,12,23) 108.6964 -DE/DX = 0.0 ! ! A40 A(13,12,18) 108.0714 -DE/DX = 0.0 ! ! A41 A(13,12,23) 108.167 -DE/DX = 0.0 ! ! A42 A(18,12,23) 107.2205 -DE/DX = 0.0 ! ! A43 A(12,13,14) 117.2892 -DE/DX = 0.0 ! ! A44 A(12,13,19) 107.9758 -DE/DX = 0.0 ! ! A45 A(12,13,22) 108.1568 -DE/DX = 0.0 ! ! A46 A(14,13,19) 108.5874 -DE/DX = 0.0 ! ! A47 A(14,13,22) 107.4897 -DE/DX = 0.0 ! ! A48 A(19,13,22) 106.896 -DE/DX = 0.0 ! ! A49 A(13,14,15) 102.7694 -DE/DX = 0.0 ! ! A50 A(13,14,20) 111.1719 -DE/DX = 0.0 ! ! A51 A(13,14,21) 110.044 -DE/DX = 0.0 ! ! A52 A(15,14,20) 112.8013 -DE/DX = 0.0 ! ! A53 A(15,14,21) 113.5894 -DE/DX = 0.0 ! ! A54 A(20,14,21) 106.5286 -DE/DX = 0.0 ! ! A55 A(3,15,14) 123.048 -DE/DX = 0.0 ! ! A56 A(3,15,16) 124.6032 -DE/DX = 0.0 ! ! A57 A(14,15,16) 107.8419 -DE/DX = 0.0 ! ! A58 A(11,16,15) 112.2947 -DE/DX = 0.0 ! ! A59 A(11,16,29) 116.6446 -DE/DX = 0.0 ! ! A60 A(15,16,29) 121.563 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.8759 -DE/DX = 0.0 ! ! D2 D(6,1,2,30) 166.3199 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 107.0472 -DE/DX = 0.0 ! ! D4 D(7,1,2,30) -71.757 -DE/DX = 0.0 ! ! D5 D(25,1,2,3) -137.7118 -DE/DX = 0.0 ! ! D6 D(25,1,2,30) 43.484 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.5531 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 165.7858 -DE/DX = 0.0 ! ! D9 D(2,1,6,26) -77.522 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.6614 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 44.5713 -DE/DX = 0.0 ! ! D12 D(7,1,6,26) 161.2635 -DE/DX = 0.0 ! ! D13 D(25,1,6,5) 166.471 -DE/DX = 0.0 ! ! D14 D(25,1,6,10) -71.2963 -DE/DX = 0.0 ! ! D15 D(25,1,6,26) 45.3959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.1331 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -178.1346 -DE/DX = 0.0 ! ! D18 D(30,2,3,4) 179.8661 -DE/DX = 0.0 ! ! D19 D(30,2,3,15) 0.5983 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -16.917 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 104.9532 -DE/DX = 0.0 ! ! D22 D(2,3,4,28) -139.6857 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 162.3581 -DE/DX = 0.0 ! ! D24 D(15,3,4,8) -75.7717 -DE/DX = 0.0 ! ! D25 D(15,3,4,28) 39.5894 -DE/DX = 0.0 ! ! D26 D(2,3,15,14) 171.7307 -DE/DX = 0.0 ! ! D27 D(2,3,15,16) -35.022 -DE/DX = 0.0 ! ! D28 D(4,3,15,14) -7.5621 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 145.6852 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 45.8807 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 168.175 -DE/DX = 0.0 ! ! D32 D(3,4,5,27) -75.2608 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) -74.9663 -DE/DX = 0.0 ! ! D34 D(8,4,5,9) 47.328 -DE/DX = 0.0 ! ! D35 D(8,4,5,27) 163.8922 -DE/DX = 0.0 ! ! D36 D(28,4,5,6) 169.0428 -DE/DX = 0.0 ! ! D37 D(28,4,5,9) -68.663 -DE/DX = 0.0 ! ! D38 D(28,4,5,27) 47.9012 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -59.9043 -DE/DX = 0.0 ! ! D40 D(4,5,6,10) 177.9784 -DE/DX = 0.0 ! ! D41 D(4,5,6,26) 61.1412 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 177.9952 -DE/DX = 0.0 ! ! D43 D(9,5,6,10) 55.8778 -DE/DX = 0.0 ! ! D44 D(9,5,6,26) -60.9594 -DE/DX = 0.0 ! ! D45 D(27,5,6,1) 61.2209 -DE/DX = 0.0 ! ! D46 D(27,5,6,10) -60.8964 -DE/DX = 0.0 ! ! D47 D(27,5,6,26) -177.7336 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) -10.2169 -DE/DX = 0.0 ! ! D49 D(16,11,12,18) 111.3056 -DE/DX = 0.0 ! ! D50 D(16,11,12,23) -133.1499 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) 109.821 -DE/DX = 0.0 ! ! D52 D(17,11,12,18) -128.6565 -DE/DX = 0.0 ! ! D53 D(17,11,12,23) -13.112 -DE/DX = 0.0 ! ! D54 D(24,11,12,13) -131.6112 -DE/DX = 0.0 ! ! D55 D(24,11,12,18) -10.0887 -DE/DX = 0.0 ! ! D56 D(24,11,12,23) 105.4558 -DE/DX = 0.0 ! ! D57 D(12,11,16,15) -52.4857 -DE/DX = 0.0 ! ! D58 D(12,11,16,29) 94.5137 -DE/DX = 0.0 ! ! D59 D(17,11,16,15) -171.4214 -DE/DX = 0.0 ! ! D60 D(17,11,16,29) -24.422 -DE/DX = 0.0 ! ! D61 D(24,11,16,15) 65.4251 -DE/DX = 0.0 ! ! D62 D(24,11,16,29) -147.5756 -DE/DX = 0.0 ! ! D63 D(11,12,13,14) 40.4313 -DE/DX = 0.0 ! ! D64 D(11,12,13,19) 163.4191 -DE/DX = 0.0 ! ! D65 D(11,12,13,22) -81.2424 -DE/DX = 0.0 ! ! D66 D(18,12,13,14) -80.5908 -DE/DX = 0.0 ! ! D67 D(18,12,13,19) 42.3971 -DE/DX = 0.0 ! ! D68 D(18,12,13,22) 157.7356 -DE/DX = 0.0 ! ! D69 D(23,12,13,14) 163.6352 -DE/DX = 0.0 ! ! D70 D(23,12,13,19) -73.3769 -DE/DX = 0.0 ! ! D71 D(23,12,13,22) 41.9616 -DE/DX = 0.0 ! ! D72 D(12,13,14,15) -8.3455 -DE/DX = 0.0 ! ! D73 D(12,13,14,20) 112.5787 -DE/DX = 0.0 ! ! D74 D(12,13,14,21) -129.6422 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) -131.0202 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -10.096 -DE/DX = 0.0 ! ! D77 D(19,13,14,21) 107.6831 -DE/DX = 0.0 ! ! D78 D(22,13,14,15) 113.6734 -DE/DX = 0.0 ! ! D79 D(22,13,14,20) -125.4024 -DE/DX = 0.0 ! ! D80 D(22,13,14,21) -7.6232 -DE/DX = 0.0 ! ! D81 D(13,14,15,3) 106.3645 -DE/DX = 0.0 ! ! D82 D(13,14,15,16) -50.7287 -DE/DX = 0.0 ! ! D83 D(20,14,15,3) -13.4367 -DE/DX = 0.0 ! ! D84 D(20,14,15,16) -170.5299 -DE/DX = 0.0 ! ! D85 D(21,14,15,3) -134.7905 -DE/DX = 0.0 ! ! D86 D(21,14,15,16) 68.1162 -DE/DX = 0.0 ! ! D87 D(3,15,16,11) -62.4523 -DE/DX = 0.0 ! ! D88 D(3,15,16,29) 152.3907 -DE/DX = 0.0 ! ! D89 D(14,15,16,11) 94.1957 -DE/DX = 0.0 ! ! D90 D(14,15,16,29) -50.9613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738822 -1.072397 -0.385649 2 6 0 -1.290869 -0.947577 -0.746355 3 6 0 -0.513801 0.099450 -0.399226 4 6 0 -1.043322 1.248216 0.421528 5 6 0 -2.577361 1.302387 0.449171 6 6 0 -3.167615 -0.088296 0.713269 7 1 0 -3.346468 -0.902655 -1.300426 8 1 0 -0.648772 1.146666 1.454248 9 1 0 -2.916508 2.016393 1.221131 10 1 0 -4.269639 -0.034340 0.767554 11 6 0 1.906646 -1.657262 0.333313 12 6 0 2.392204 -0.452633 1.235731 13 6 0 2.722386 0.892887 0.512556 14 6 0 1.760244 1.341950 -0.654483 15 6 0 0.878077 0.140209 -0.838460 16 6 0 1.690048 -0.963356 -0.965341 17 1 0 2.669751 -2.447858 0.274722 18 1 0 1.594265 -0.257743 1.974690 19 1 0 2.748336 1.690724 1.273374 20 1 0 1.195783 2.248249 -0.378822 21 1 0 2.348259 1.599209 -1.551272 22 1 0 3.741166 0.816812 0.092219 23 1 0 3.286140 -0.769511 1.796804 24 1 0 1.001281 -2.110757 0.769786 25 1 0 -2.959301 -2.110404 -0.065260 26 1 0 -2.825450 -0.458183 1.698765 27 1 0 -2.953001 1.688384 -0.518354 28 1 0 -0.645188 2.209995 0.037096 29 1 0 2.513365 -0.984399 -1.671430 30 1 0 -0.894490 -1.769667 -1.341864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497417 0.000000 3 C 2.514782 1.349296 0.000000 4 C 2.985214 2.499347 1.507877 0.000000 5 C 2.522417 2.854239 2.534781 1.535245 0.000000 6 C 1.536209 2.528051 2.883682 2.526658 1.533670 7 H 1.111243 2.129436 3.136938 3.591080 2.918017 8 H 3.560586 3.104963 2.133130 1.110176 2.180340 9 H 3.486250 3.911371 3.474655 2.176761 1.104875 10 H 2.179642 3.463956 3.935174 3.489098 2.179910 11 C 4.737019 3.448686 3.079157 4.141484 5.373943 12 C 5.416679 4.211729 3.379755 3.919012 5.328729 13 C 5.873152 4.591120 3.454532 3.783530 5.315923 14 C 5.113017 3.815713 2.603890 3.004425 4.475985 15 C 3.841537 2.428186 1.460106 2.550886 3.866355 16 C 4.467977 2.988991 2.511373 3.779651 5.034403 17 H 5.619667 4.356599 4.132553 5.241129 6.451896 18 H 5.001051 4.025414 3.194840 3.411318 4.707832 19 H 6.363654 5.230211 3.996408 3.911281 5.403070 20 H 5.148578 4.065934 2.745984 2.579577 3.977040 21 H 5.862981 4.514118 3.430433 3.939283 5.324623 22 H 6.766662 5.397930 4.342910 4.815171 6.347203 23 H 6.415217 5.239120 4.474057 4.970598 6.363138 24 H 4.049889 2.984230 2.923539 3.947707 4.955707 25 H 1.108476 2.144697 3.312924 3.897213 3.472413 26 H 2.174752 2.927979 3.171158 2.778329 2.173163 27 H 2.772255 3.124574 2.913521 2.173477 1.107341 28 H 3.916135 3.316769 2.159175 1.109647 2.174133 29 H 5.407998 3.915267 3.457885 4.692021 5.970078 30 H 2.191368 1.089760 2.127696 3.498473 3.934129 6 7 8 9 10 6 C 0.000000 7 H 2.179481 0.000000 8 H 2.901508 4.366406 0.000000 9 H 2.179609 3.881231 2.439957 0.000000 10 H 1.104679 2.425439 3.870013 2.498440 0.000000 11 C 5.324861 5.552813 3.955840 6.127542 6.400698 12 C 5.596186 6.290228 3.442826 5.854804 6.691361 13 C 5.974539 6.583454 3.509402 5.793226 7.057846 14 C 5.310381 5.615514 3.207529 5.083779 6.346326 15 C 4.339089 4.375815 2.932701 4.707531 5.395250 16 C 5.213477 5.048015 3.971987 5.905922 6.275656 17 H 6.311474 6.408091 5.032344 7.213288 7.363633 18 H 4.929036 5.962645 2.697118 5.107506 5.991032 19 H 6.202991 7.106102 3.445150 5.674438 7.244561 20 H 5.068663 5.604426 2.824184 4.418658 6.032845 21 H 6.196828 6.225123 4.268505 5.964731 7.200139 22 H 6.995439 7.424997 4.608197 6.858429 8.084153 23 H 6.579441 7.321342 4.390059 6.823892 7.660915 24 H 4.633923 4.964697 3.715101 5.708428 5.665167 25 H 2.176792 1.770365 4.272699 4.322856 2.592413 26 H 1.106840 3.076388 2.715374 2.521895 1.769881 27 H 2.172452 2.734947 3.081248 1.770517 2.520887 28 H 3.478791 4.332951 1.771722 2.568718 4.325188 29 H 6.226020 5.872135 4.930559 6.845084 7.270515 30 H 3.495379 2.601080 4.047668 4.999174 4.341961 11 12 13 14 15 11 C 0.000000 12 C 1.581536 0.000000 13 C 2.683434 1.562826 0.000000 14 C 3.161083 2.681942 1.577770 0.000000 15 C 2.379476 2.635586 2.406916 1.502081 0.000000 16 C 1.488261 2.366131 2.587574 2.327230 1.375955 17 H 1.100366 2.231926 3.349614 4.006654 3.338767 18 H 2.179531 1.104875 2.175877 3.082064 2.930035 19 H 3.577872 2.173069 1.102752 2.194220 3.218976 20 H 4.033048 3.366448 2.227573 1.102716 2.180834 21 H 3.788309 3.461123 2.213198 1.102802 2.190483 22 H 3.089438 2.176880 1.104709 2.181143 3.085650 23 H 2.198389 1.101969 2.175012 3.577071 3.683881 24 H 1.102657 2.213853 3.471347 3.811267 2.769203 25 H 4.903227 5.751469 6.452534 5.877078 4.515370 26 H 5.069022 5.238163 5.831893 5.459565 4.528984 27 H 5.961112 6.019302 5.822853 4.727920 4.144451 28 H 4.642766 4.213320 3.647107 2.649129 2.714949 29 H 2.199965 2.957877 2.887505 2.648258 2.152383 30 H 3.265764 4.379604 4.858998 4.147561 2.653871 16 17 18 19 20 16 C 0.000000 17 H 2.168253 0.000000 18 H 3.025036 2.973746 0.000000 19 H 3.629870 4.258092 2.370706 0.000000 20 H 3.301926 4.965192 3.460897 2.334739 0.000000 21 H 2.709852 4.451558 4.055759 2.854305 1.767510 22 H 2.914535 3.440829 3.050827 1.773290 2.958018 23 H 3.196018 2.348089 1.776510 2.572152 4.267296 24 H 2.191254 1.772715 2.288468 4.213913 4.511992 25 H 4.872608 5.649398 5.322473 6.986962 6.030000 26 H 5.267104 6.015310 4.432854 5.988811 5.273657 27 H 5.365578 7.025156 5.538982 5.976248 4.188714 28 H 4.065509 5.721965 3.854757 3.648839 1.887756 29 H 1.084830 2.440015 3.829747 3.985394 3.722482 30 H 2.733449 3.972041 4.413541 5.664270 4.630371 21 22 23 24 25 21 H 0.000000 22 H 2.292029 0.000000 23 H 4.207145 2.372567 0.000000 24 H 4.578811 4.066537 2.841529 0.000000 25 H 6.643768 7.313662 6.653632 4.047656 0.000000 26 H 6.446927 6.879466 6.120300 4.270583 2.420647 27 H 5.401687 6.778223 7.094229 5.632862 3.825719 28 H 3.443355 4.602618 5.237305 4.681516 4.902187 29 H 2.591666 2.803982 3.559776 3.084577 5.813583 30 H 4.680662 5.498706 5.322520 2.858209 2.451380 26 27 28 29 30 26 H 0.000000 27 H 3.088631 0.000000 28 H 3.825423 2.430351 0.000000 29 H 6.335461 6.193102 4.806212 0.000000 30 H 3.833278 4.107767 4.219169 3.512654 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 2.706583 1.207728 -0.196009 2 6 0 1.261863 1.115301 -0.578763 3 6 0 0.512629 0.002267 -0.435927 4 6 0 1.072815 -1.265553 0.157806 5 6 0 2.607779 -1.284512 0.180241 6 6 0 3.162185 0.047101 0.701381 7 1 0 3.317190 1.227431 -1.124251 8 1 0 0.677157 -1.368773 1.189935 9 1 0 2.966333 -2.121143 0.806529 10 1 0 4.265308 0.012282 0.748512 11 6 0 -1.951500 1.528559 0.603163 12 6 0 -2.404496 0.164559 1.263127 13 6 0 -2.700704 -1.030308 0.300329 14 6 0 -1.728826 -1.228718 -0.926637 15 6 0 -0.878315 0.008496 -0.879938 16 6 0 -1.718754 1.095120 -0.801429 17 1 0 -2.734896 2.296328 0.690507 18 1 0 -1.600788 -0.144312 1.955514 19 1 0 -2.704968 -1.956564 0.898737 20 1 0 -1.140721 -2.155745 -0.823026 21 1 0 -2.311187 -1.329033 -1.857746 22 1 0 -3.721675 -0.903284 -0.101996 23 1 0 -3.305582 0.348041 1.870346 24 1 0 -1.057594 1.915690 1.119801 25 1 0 2.900545 2.172978 0.313295 26 1 0 2.811883 0.217572 1.737394 27 1 0 2.991987 -1.473301 -0.841007 28 1 0 0.699199 -2.148546 -0.400809 29 1 0 -2.543288 1.226470 -1.494067 30 1 0 0.843535 2.023663 -1.011726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979906 0.6152037 0.5483705 ********************************************************************** 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 -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 2 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 3 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 4 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 5 2 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 6 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 7 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 8 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 9 3 C 1S 0.28300 0.22975 -0.31215 0.28705 -0.07571 10 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 11 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 12 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 13 4 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 14 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 15 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 16 1PZ -0.01990 -0.00983 0.04241 -0.03306 -0.00937 17 5 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 18 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 19 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 20 1PZ 0.00057 0.01093 0.02419 -0.02456 0.00034 21 6 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 22 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 23 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 24 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 25 7 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 26 8 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 27 9 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 28 10 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 29 11 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 30 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 31 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 32 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 33 12 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 34 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 35 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 36 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 37 13 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 38 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 39 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 40 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 41 14 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 42 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 43 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 44 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 45 15 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 46 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 47 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 48 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 49 16 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 50 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 51 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 52 1PZ 0.07425 -0.04044 0.10013 0.03509 -0.10340 53 17 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 54 18 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 55 19 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 56 20 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 57 21 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 58 22 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 59 23 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 60 24 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 61 25 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 62 26 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 63 27 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 64 28 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 65 29 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 66 30 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 2 1PX 0.10773 0.00392 0.17380 -0.07463 -0.04227 3 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 4 1PZ 0.06026 -0.05102 0.13496 0.00990 -0.11643 5 2 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 6 1PX 0.02899 0.21667 -0.03222 -0.13038 0.07678 7 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 8 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 9 3 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 10 1PX -0.12641 0.07491 -0.17838 0.06166 -0.08228 11 1PY -0.02727 -0.19695 -0.16359 0.14825 0.04230 12 1PZ -0.02622 0.08446 0.01301 -0.05029 -0.08111 13 4 C 1S -0.13623 0.28916 0.02136 -0.22745 -0.11646 14 1PX 0.06211 -0.08258 -0.20578 0.04888 0.11665 15 1PY -0.05299 -0.08184 0.07512 0.06460 -0.09691 16 1PZ 0.02497 0.00708 -0.02002 -0.03650 -0.02151 17 5 C 1S 0.14927 -0.16876 -0.28943 0.09302 0.23252 18 1PX 0.09615 -0.16931 0.03025 0.12709 0.05796 19 1PY 0.03173 -0.05051 0.13464 0.03527 -0.13332 20 1PZ 0.03457 -0.04468 0.05636 0.01854 -0.06672 21 6 C 1S 0.25009 -0.20603 0.29219 0.09493 -0.19436 22 1PX 0.03787 -0.04573 0.08375 0.01998 -0.02361 23 1PY -0.03836 0.15562 0.13265 -0.11882 -0.07804 24 1PZ 0.01068 -0.05944 0.07570 0.03820 -0.09955 25 7 H 1S 0.00468 0.15657 0.00041 -0.11996 0.08959 26 8 H 1S -0.05906 0.15158 0.03900 -0.13596 -0.08134 27 9 H 1S 0.08249 -0.10077 -0.16620 0.05690 0.15600 28 10 H 1S 0.13492 -0.12381 0.18072 0.05810 -0.10398 29 11 C 1S 0.05091 0.25062 -0.00052 0.29142 -0.12974 30 1PX 0.04575 -0.02117 -0.00025 -0.00185 -0.01442 31 1PY 0.03721 0.08216 -0.04604 0.13577 -0.13055 32 1PZ -0.14470 0.01546 0.14096 0.13195 0.15497 33 12 C 1S -0.34898 -0.10954 0.19287 -0.08834 0.30016 34 1PX 0.04827 0.04400 0.03909 0.04716 0.03974 35 1PY 0.08971 0.13620 0.04599 0.15536 0.04691 36 1PZ -0.04713 -0.01336 0.10038 0.01247 0.16341 37 13 C 1S -0.28934 -0.14961 -0.18522 -0.08004 -0.28954 38 1PX 0.04683 0.05543 0.06974 0.05688 0.12379 39 1PY -0.01573 -0.03682 0.05918 -0.08946 0.13017 40 1PZ -0.13142 -0.10705 0.06847 -0.13423 0.05472 41 14 C 1S 0.11717 0.21096 0.01329 0.31615 0.12523 42 1PX 0.05695 0.02519 0.16345 -0.00997 0.15428 43 1PY 0.09222 -0.08753 0.01988 -0.16314 0.06933 44 1PZ -0.08191 -0.05523 -0.01978 -0.06538 -0.11069 45 15 C 1S 0.25566 -0.15896 0.17276 -0.13824 0.17957 46 1PX -0.17587 -0.08885 0.15549 0.10316 -0.06011 47 1PY 0.07171 -0.14272 -0.13414 -0.17339 -0.09030 48 1PZ -0.03974 -0.01669 0.05071 -0.00546 -0.05548 49 16 C 1S 0.35934 -0.02520 -0.21310 -0.26801 -0.12896 50 1PX 0.02518 -0.10663 0.07561 -0.02565 0.08509 51 1PY -0.07546 0.09373 -0.04769 0.12400 -0.14076 52 1PZ -0.03000 0.07498 0.03293 0.12247 -0.06320 53 17 H 1S 0.01316 0.15572 -0.01166 0.19572 -0.10026 54 18 H 1S -0.17172 -0.05510 0.13636 -0.04100 0.20505 55 19 H 1S -0.16541 -0.08318 -0.09170 -0.03509 -0.18183 56 20 H 1S 0.01751 0.15745 0.04924 0.20699 0.06009 57 21 H 1S 0.06871 0.11806 -0.03737 0.18814 0.05807 58 22 H 1S -0.12999 -0.07645 -0.13360 -0.04388 -0.20495 59 23 H 1S -0.18819 -0.06194 0.10663 -0.04304 0.17735 60 24 H 1S 0.00919 0.12122 0.02741 0.19771 -0.05009 61 25 H 1S 0.00484 0.17212 0.03244 -0.13510 0.05491 62 26 H 1S 0.10772 -0.10079 0.16953 0.04776 -0.14695 63 27 H 1S 0.06509 -0.07932 -0.16700 0.05283 0.16875 64 28 H 1S -0.05391 0.19037 0.02493 -0.11676 -0.01695 65 29 H 1S 0.16117 0.01387 -0.14936 -0.14833 -0.08948 66 30 H 1S -0.08790 -0.03725 -0.16641 0.08009 0.08241 11 12 13 14 15 O O O O O Eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 1 1 C 1S -0.15996 -0.07841 0.02497 0.01557 0.05607 2 1PX -0.17730 -0.09796 -0.14760 -0.06460 0.11853 3 1PY -0.09929 0.17835 -0.11326 0.06785 0.00056 4 1PZ 0.08346 0.06850 0.05020 0.05224 0.10481 5 2 C 1S 0.18531 0.16500 -0.02453 -0.00235 -0.11306 6 1PX -0.01565 -0.07645 0.13624 0.03932 -0.07993 7 1PY -0.03991 0.35162 -0.12516 0.03971 -0.13120 8 1PZ 0.04062 -0.05946 0.15571 0.02073 0.05632 9 3 C 1S -0.07312 -0.21114 -0.04788 -0.00336 0.00901 10 1PX 0.27968 -0.16377 0.13138 -0.05392 0.00471 11 1PY 0.07325 0.11028 0.00777 -0.02270 0.12116 12 1PZ 0.08413 0.00816 0.16008 -0.00542 -0.02104 13 4 C 1S 0.10012 0.09866 -0.01634 0.02407 0.02186 14 1PX 0.00846 -0.05042 0.13043 0.06396 0.13094 15 1PY 0.04167 -0.25811 0.19381 0.03810 -0.01949 16 1PZ 0.09489 0.23054 0.11472 0.08992 0.08075 17 5 C 1S -0.13859 -0.05141 0.03186 0.01976 0.01676 18 1PX -0.11405 -0.03842 -0.11399 -0.07773 -0.13586 19 1PY 0.12444 -0.12090 0.14361 -0.01504 -0.02603 20 1PZ 0.11749 0.23779 0.03956 0.11399 0.01480 21 6 C 1S 0.12398 0.07449 -0.03310 -0.01740 -0.03315 22 1PX -0.06994 0.05250 -0.25509 -0.10632 -0.10118 23 1PY -0.00335 -0.01712 -0.01463 -0.00182 0.11079 24 1PZ 0.15023 0.27200 -0.04759 0.09568 -0.02146 25 7 H 1S -0.18180 -0.10538 -0.07419 -0.04633 0.01104 26 8 H 1S 0.09808 0.21711 0.02227 0.04237 0.03339 27 9 H 1S -0.10631 0.11583 -0.06859 0.04474 -0.00303 28 10 H 1S 0.01754 0.07827 -0.18989 -0.07865 -0.09118 29 11 C 1S -0.14539 0.02041 0.03309 0.05286 -0.01559 30 1PX -0.11122 0.14846 0.22611 -0.19470 0.23060 31 1PY -0.11353 0.00664 -0.13870 0.07560 0.15450 32 1PZ -0.04250 0.04687 0.06811 0.17388 0.17948 33 12 C 1S 0.17458 -0.04198 -0.02945 -0.03219 -0.02051 34 1PX -0.03986 0.10636 0.27210 -0.28361 0.01377 35 1PY 0.02945 -0.03953 -0.02215 0.17166 0.01600 36 1PZ 0.09765 0.00335 -0.11046 -0.11544 0.32535 37 13 C 1S -0.18112 0.03451 0.03446 0.03661 -0.03479 38 1PX 0.04486 0.05731 0.18825 -0.28454 -0.19731 39 1PY 0.11445 -0.06878 0.03202 0.21435 -0.24110 40 1PZ -0.02802 0.03012 -0.07804 -0.19337 0.01179 41 14 C 1S 0.12941 -0.02749 0.01894 -0.03230 -0.00174 42 1PX -0.05399 0.02895 -0.07041 -0.09206 -0.18576 43 1PY -0.02392 -0.02273 0.15633 0.31785 -0.15541 44 1PZ -0.16564 0.08721 0.15036 -0.13935 -0.27721 45 15 C 1S -0.18533 0.05062 0.01460 0.16915 0.04121 46 1PX -0.22861 -0.01029 -0.20462 -0.03793 0.03155 47 1PY 0.01094 0.06707 0.01263 -0.09571 0.29471 48 1PZ -0.11397 0.04783 0.11404 -0.06247 -0.13701 49 16 C 1S 0.15935 -0.06348 -0.09697 -0.19999 0.06355 50 1PX -0.17384 0.16514 0.15590 0.04865 0.24060 51 1PY -0.00457 -0.04255 -0.16347 -0.15554 -0.04003 52 1PZ -0.15974 0.07577 0.17891 -0.03128 -0.17382 53 17 H 1S -0.07014 -0.05432 -0.15636 0.16663 -0.03465 54 18 H 1S 0.09475 0.04429 0.07734 -0.23895 0.13860 55 19 H 1S -0.15512 0.06598 -0.03233 -0.18294 0.13202 56 20 H 1S 0.04617 0.02526 -0.11463 -0.24956 -0.00062 57 21 H 1S 0.16976 -0.07202 -0.06589 0.07774 0.24188 58 22 H 1S -0.09179 -0.03375 -0.08432 0.26367 0.09027 59 23 H 1S 0.13919 -0.08099 -0.21140 0.12361 0.11087 60 24 H 1S -0.15828 0.10726 0.12248 -0.01073 0.21797 61 25 H 1S -0.12497 0.07521 -0.05793 0.05691 0.07585 62 26 H 1S 0.15911 0.19045 0.00706 0.07544 0.00484 63 27 H 1S -0.17210 -0.16073 -0.05413 -0.07880 -0.03119 64 28 H 1S -0.00327 0.11850 -0.18973 -0.07570 -0.04111 65 29 H 1S 0.22086 -0.14714 -0.22082 -0.12196 -0.01100 66 30 H 1S 0.06193 0.30161 -0.15484 0.00147 -0.11904 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.07135 -0.06122 -0.01600 -0.02590 0.03581 2 1PX 0.16168 -0.17345 -0.10115 0.06106 0.23246 3 1PY -0.14485 -0.26494 0.05129 0.20127 -0.19847 4 1PZ -0.16071 -0.12803 0.39888 0.06901 -0.00179 5 2 C 1S 0.06313 0.09705 0.01440 0.02007 0.00813 6 1PX -0.11695 0.16865 -0.03870 -0.08731 -0.18896 7 1PY 0.01282 0.12904 -0.00101 -0.06932 -0.29039 8 1PZ -0.13684 -0.10530 0.06518 0.02117 -0.01539 9 3 C 1S -0.05997 -0.17230 -0.03686 0.09514 -0.05176 10 1PX 0.11152 0.02827 0.04085 0.15608 0.09066 11 1PY 0.05435 -0.10420 0.03106 -0.03105 0.36953 12 1PZ -0.03792 -0.09131 -0.09501 0.03954 -0.11460 13 4 C 1S 0.11767 0.05747 -0.00419 0.01434 -0.00171 14 1PX -0.07022 0.01871 0.15857 -0.04719 0.18772 15 1PY -0.16513 -0.08234 -0.19202 0.08740 -0.26207 16 1PZ -0.10096 -0.12004 -0.39650 -0.07344 0.18652 17 5 C 1S -0.09868 -0.04945 0.00163 -0.01482 -0.02998 18 1PX 0.00834 -0.06301 -0.15768 0.05624 -0.19301 19 1PY 0.03523 0.26056 -0.11306 -0.20569 -0.15271 20 1PZ -0.20600 -0.13486 -0.30142 -0.04507 0.08670 21 6 C 1S 0.06768 0.10164 0.02866 -0.04771 -0.00793 22 1PX 0.31635 -0.06734 -0.11088 0.23086 0.02423 23 1PY 0.03218 -0.06742 0.28592 0.05998 0.21876 24 1PZ -0.14859 -0.11106 0.15815 0.12562 -0.08953 25 7 H 1S 0.12065 -0.02568 -0.28214 -0.02705 0.11013 26 8 H 1S 0.01826 -0.04942 -0.28972 -0.03045 0.09408 27 9 H 1S -0.14930 -0.23678 -0.09906 0.10323 0.06171 28 10 H 1S 0.25343 0.00088 -0.06825 0.14992 0.00606 29 11 C 1S 0.00440 0.03162 0.01018 -0.00474 0.01261 30 1PX 0.14327 0.00824 0.01357 0.01168 -0.24026 31 1PY -0.18692 0.27886 -0.06886 0.19423 0.06615 32 1PZ 0.07554 0.16402 -0.02641 0.24060 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-- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S -0.00727 -0.19104 0.05022 -0.05257 -0.07380 2 1PX 0.01961 0.00514 0.00916 -0.03330 -0.01153 3 1PY -0.04359 0.00365 0.00976 0.02224 -0.05862 4 1PZ -0.00948 0.05517 -0.01290 0.04495 -0.01605 5 2 C 1S -0.00595 0.26908 -0.06217 -0.10047 0.08182 6 1PX 0.01859 -0.05204 0.01962 0.07437 -0.02405 7 1PY 0.06897 -0.15323 0.01962 -0.09701 0.14264 8 1PZ -0.00448 0.00741 0.00672 0.05256 -0.03942 9 3 C 1S -0.00298 -0.22748 0.04491 -0.00030 0.06071 10 1PX 0.03730 -0.19655 0.03595 0.01487 0.00685 11 1PY 0.06205 -0.11519 0.02886 0.01757 -0.01585 12 1PZ -0.03770 0.01897 -0.01535 -0.02340 -0.00682 13 4 C 1S 0.24324 0.05812 0.05466 0.01823 0.05196 14 1PX -0.07882 0.02727 -0.02262 -0.00144 0.01683 15 1PY -0.04891 0.08068 -0.02953 0.01890 -0.04208 16 1PZ 0.19499 -0.04973 0.06156 0.04341 0.08067 17 5 C 1S -0.10945 0.01621 -0.03654 -0.10263 -0.13886 18 1PX 0.01742 0.05574 -0.00674 -0.04171 -0.04053 19 1PY 0.10009 -0.06855 0.03224 0.03685 0.05877 20 1PZ 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0.00180 0.04799 40 1PZ 0.01504 0.10151 -0.02295 0.13125 0.04913 41 14 C 1S 0.37756 0.06216 0.09670 0.17439 0.04403 42 1PX 0.01576 -0.10189 -0.08174 -0.00135 -0.02687 43 1PY -0.13256 0.17729 -0.08301 -0.11325 -0.02454 44 1PZ -0.16079 -0.02561 -0.00951 -0.07925 -0.01308 45 15 C 1S -0.06748 -0.26796 0.08158 0.08875 -0.00122 46 1PX 0.11227 0.25687 -0.07198 -0.05243 -0.04818 47 1PY 0.02294 -0.17445 0.05291 0.11252 0.02064 48 1PZ 0.04719 -0.04412 -0.00558 0.01016 -0.00100 49 16 C 1S 0.07671 0.28750 -0.10023 -0.01314 -0.13283 50 1PX 0.00914 0.17067 -0.02712 -0.15074 0.09846 51 1PY -0.07490 -0.20526 0.08263 0.13614 -0.01733 52 1PZ -0.03449 0.08181 0.02653 0.00672 -0.00284 53 17 H 1S -0.14389 -0.01110 0.15466 0.35068 -0.29055 54 18 H 1S -0.25946 0.07166 -0.00629 0.35311 0.35225 55 19 H 1S -0.00529 0.03259 0.40685 -0.12825 0.04086 56 20 H 1S -0.30655 0.12854 -0.08545 -0.17204 -0.02614 57 21 H 1S -0.34931 -0.10076 -0.12383 -0.15908 -0.05419 58 22 H 1S -0.12242 0.21792 0.50139 -0.04747 0.08523 59 23 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 60 24 H 1S 0.12050 0.23832 0.02729 0.17236 -0.29774 61 25 H 1S 0.03898 0.09811 -0.03512 -0.00195 0.10007 62 26 H 1S -0.04419 -0.00569 -0.00628 0.10080 -0.16341 63 27 H 1S -0.01445 -0.00724 0.01089 0.12567 0.07647 64 28 H 1S -0.07270 -0.01888 -0.01735 0.04458 -0.01686 65 29 H 1S -0.04974 -0.03361 0.05276 -0.10607 0.17188 66 30 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S -0.23316 -0.28840 -0.27510 0.09590 -0.06946 2 1PX -0.10225 -0.10438 -0.08327 0.06122 0.01446 3 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 4 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 5 2 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 6 1PX 0.02839 0.16118 0.03012 -0.08404 0.04668 7 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 8 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 9 3 C 1S 0.08842 0.02643 0.13083 0.03834 0.11612 10 1PX 0.07087 -0.06115 0.14713 0.04386 -0.08323 11 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 12 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 13 4 C 1S -0.03062 -0.19208 -0.08550 0.10375 -0.01612 14 1PX 0.05723 0.09402 -0.06224 0.03595 0.03193 15 1PY -0.05607 0.10721 -0.03352 -0.14926 -0.02084 16 1PZ -0.04247 -0.11830 0.04871 -0.03351 0.01746 17 5 C 1S -0.27071 -0.13241 0.34229 -0.25381 -0.02216 18 1PX -0.12865 -0.08899 0.09927 -0.03993 0.00273 19 1PY 0.07677 0.02344 -0.08106 0.18318 0.02020 20 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 21 6 C 1S 0.33621 -0.11118 -0.15821 -0.36901 -0.02991 22 1PX 0.11217 0.04480 -0.03096 -0.07697 -0.01893 23 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 24 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 25 7 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 26 8 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 27 9 H 1S 0.22888 0.01380 -0.24475 0.19484 0.02236 28 10 H 1S -0.30563 0.02144 0.12326 0.27186 0.03000 29 11 C 1S -0.16313 0.18363 -0.02051 -0.01038 -0.18368 30 1PX 0.03574 -0.00768 0.05299 0.01826 -0.17709 31 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 32 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 33 12 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 34 1PX -0.00610 0.03356 -0.01875 -0.02002 0.06544 35 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 36 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 37 13 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 38 1PX -0.00572 -0.01756 0.00580 0.02112 -0.03957 39 1PY -0.03009 0.04092 0.01635 -0.01955 0.00783 40 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 41 14 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 42 1PX 0.00011 0.04784 0.00131 -0.02929 0.02864 43 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 44 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 45 15 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 46 1PX -0.01325 -0.01256 -0.03072 0.01348 -0.20230 47 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 48 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 49 16 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 50 1PX -0.09112 0.03250 -0.09957 -0.02794 0.32162 51 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 52 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 53 17 H 1S 0.16932 -0.17980 0.06644 0.02074 0.04355 54 18 H 1S -0.12458 -0.11971 0.02965 0.01648 -0.06018 55 19 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 56 20 H 1S 0.09335 -0.18172 -0.07945 0.14222 -0.00705 57 21 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 58 22 H 1S -0.02696 0.01491 0.00983 0.01341 -0.07183 59 23 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 60 24 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 61 25 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 62 26 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 63 27 H 1S 0.24907 0.25084 -0.31483 0.29240 0.01327 64 28 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 65 29 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 66 30 H 1S -0.16936 0.24147 -0.31704 -0.31890 -0.07915 66 V Eigenvalues -- 0.25265 1 1 C 1S -0.17207 2 1PX -0.06894 3 1PY -0.06111 4 1PZ 0.02410 5 2 C 1S -0.29557 6 1PX 0.25422 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12128 10 1PX 0.00887 11 1PY 0.31968 12 1PZ -0.09229 13 4 C 1S 0.36796 14 1PX -0.13857 15 1PY -0.12032 16 1PZ 0.01307 17 5 C 1S 0.03004 18 1PX 0.09844 19 1PY -0.00478 20 1PZ 0.01325 21 6 C 1S -0.03506 22 1PX -0.02388 23 1PY 0.05761 24 1PZ -0.04090 25 7 H 1S 0.13972 26 8 H 1S -0.26648 27 9 H 1S -0.04143 28 10 H 1S 0.03640 29 11 C 1S 0.02279 30 1PX -0.01359 31 1PY 0.02163 32 1PZ 0.02536 33 12 C 1S -0.02233 34 1PX -0.02298 35 1PY -0.00555 36 1PZ -0.02446 37 13 C 1S 0.00231 38 1PX 0.03253 39 1PY -0.02130 40 1PZ -0.01874 41 14 C 1S -0.19994 42 1PX -0.04339 43 1PY 0.08540 44 1PZ 0.04197 45 15 C 1S -0.06067 46 1PX -0.04422 47 1PY -0.15384 48 1PZ -0.01830 49 16 C 1S 0.05546 50 1PX 0.06799 51 1PY -0.04510 52 1PZ 0.00675 53 17 H 1S -0.03263 54 18 H 1S 0.04667 55 19 H 1S -0.01234 56 20 H 1S 0.22207 57 21 H 1S 0.12380 58 22 H 1S 0.01283 59 23 H 1S 0.00961 60 24 H 1S -0.02423 61 25 H 1S 0.12999 62 26 H 1S 0.04134 63 27 H 1S -0.03187 64 28 H 1S -0.33356 65 29 H 1S 0.00633 66 30 H 1S 0.31799 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08082 2 1PX 0.03422 1.01836 3 1PY 0.03158 0.00763 1.05955 4 1PZ -0.00835 -0.04515 0.04992 1.09317 5 2 C 1S 0.23336 -0.47354 -0.04958 -0.11133 1.11410 6 1PX 0.41513 -0.64971 -0.07258 -0.19203 -0.01632 7 1PY 0.00077 -0.03224 0.09089 0.01091 0.05706 8 1PZ 0.12258 -0.22287 0.00235 0.09266 -0.02299 9 3 C 1S -0.00379 0.01617 0.00984 0.00350 0.32822 10 1PX -0.00561 0.00356 0.00159 0.02059 0.28484 11 1PY -0.00260 0.02976 0.00172 -0.01250 0.41117 12 1PZ 0.00189 0.01571 -0.02947 -0.05409 -0.04398 13 4 C 1S -0.01793 0.01472 0.01218 -0.00185 -0.00403 14 1PX -0.00647 -0.00771 0.01185 -0.01027 -0.00093 15 1PY -0.01844 0.02309 0.00691 0.00445 -0.01359 16 1PZ 0.00712 -0.01165 -0.00138 0.00073 0.00262 17 5 C 1S -0.00460 -0.00075 0.00840 0.00779 -0.02165 18 1PX -0.00013 0.00002 0.01260 0.00942 0.00986 19 1PY -0.00471 -0.00976 0.01846 -0.00941 -0.01552 20 1PZ 0.01383 0.01112 0.00406 0.00790 -0.00465 21 6 C 1S 0.20016 0.11335 -0.34319 0.25013 0.00068 22 1PX -0.14296 0.01295 0.19500 -0.13806 0.00986 23 1PY 0.32251 0.17365 -0.38834 0.36170 0.00156 24 1PZ -0.26546 -0.13538 0.37497 -0.21092 -0.00421 25 7 H 1S 0.50167 0.45823 -0.01183 -0.70604 -0.00025 26 8 H 1S 0.00069 -0.00545 0.00305 0.00625 0.01444 27 9 H 1S 0.03585 0.01798 -0.04922 0.03323 0.00897 28 10 H 1S -0.00991 0.00332 0.00965 -0.00277 0.03628 29 11 C 1S 0.00041 -0.00121 0.00032 0.00095 -0.00472 30 1PX 0.00068 -0.00221 0.00012 0.00077 -0.00517 31 1PY 0.00023 -0.00084 -0.00025 -0.00041 -0.00300 32 1PZ 0.00027 -0.00034 -0.00173 -0.00338 -0.00254 33 12 C 1S 0.00046 -0.00027 -0.00093 -0.00160 -0.00218 34 1PX -0.00022 0.00078 -0.00046 -0.00087 0.00038 35 1PY -0.00017 0.00195 -0.00188 -0.00349 0.00054 36 1PZ -0.00086 0.00071 0.00153 0.00266 0.00269 37 13 C 1S 0.00083 -0.00118 -0.00021 -0.00036 -0.00161 38 1PX 0.00128 -0.00240 0.00035 0.00062 -0.00196 39 1PY -0.00001 0.00020 -0.00005 -0.00022 -0.00032 40 1PZ -0.00145 0.00282 -0.00039 -0.00083 0.00250 41 14 C 1S -0.00428 0.00944 0.00034 -0.00128 0.02071 42 1PX -0.00628 0.01330 -0.00012 -0.00155 0.02519 43 1PY -0.00521 0.01383 -0.00112 -0.00275 0.03014 44 1PZ -0.00073 0.00031 0.00111 0.00250 0.00144 45 15 C 1S 0.02754 -0.05076 -0.00676 -0.00959 -0.02060 46 1PX 0.03461 -0.06294 -0.00588 -0.01137 -0.01907 47 1PY 0.00126 0.00074 0.00226 0.00082 -0.00169 48 1PZ 0.01066 -0.01979 -0.00800 -0.01688 -0.00192 49 16 C 1S 0.00248 -0.00404 -0.00190 -0.00226 -0.01308 50 1PX 0.00327 -0.00099 -0.00848 -0.01297 -0.01969 51 1PY 0.00303 0.00244 -0.01059 -0.01897 -0.01158 52 1PZ -0.00233 0.00059 0.00578 0.01048 0.01131 53 17 H 1S 0.00009 -0.00007 -0.00031 -0.00057 0.00034 54 18 H 1S -0.00021 0.00014 0.00044 0.00081 0.00133 55 19 H 1S -0.00055 0.00139 -0.00018 -0.00043 0.00268 56 20 H 1S -0.00161 0.00297 0.00130 0.00199 0.00454 57 21 H 1S 0.00379 -0.00699 -0.00172 -0.00312 -0.00564 58 22 H 1S -0.00024 0.00065 -0.00034 -0.00065 0.00101 59 23 H 1S 0.00031 -0.00085 0.00024 0.00048 -0.00025 60 24 H 1S 0.00047 -0.00154 0.00099 0.00203 0.00397 61 25 H 1S 0.50752 0.12898 0.72431 0.40834 -0.00562 62 26 H 1S 0.00036 -0.00180 0.00182 -0.00997 -0.00131 63 27 H 1S -0.00915 -0.00626 0.00790 -0.01184 0.00063 64 28 H 1S 0.00687 -0.00173 -0.00553 -0.00208 0.02910 65 29 H 1S 0.00300 -0.00615 -0.00080 -0.00187 0.00262 66 30 H 1S -0.01980 0.02626 0.00538 0.00161 0.56755 6 7 8 9 10 6 1PX 0.98703 7 1PY -0.02931 1.04004 8 1PZ -0.00389 -0.02130 1.04470 9 3 C 1S -0.26941 -0.43318 0.05442 1.09153 10 1PX -0.03292 -0.40218 -0.13752 -0.00531 0.95176 11 1PY -0.39100 -0.29888 0.28768 -0.01356 0.00307 12 1PZ -0.16088 0.28515 0.78837 0.00606 -0.02118 13 4 C 1S 0.00132 0.01445 -0.00899 0.23885 0.16392 14 1PX 0.00210 -0.01270 0.01662 -0.16861 -0.00507 15 1PY 0.02344 0.02292 -0.02582 0.41635 0.24520 16 1PZ 0.01351 -0.03305 -0.05212 -0.20316 -0.13185 17 5 C 1S -0.01298 0.01641 0.00747 -0.00421 -0.00023 18 1PX -0.00904 -0.02336 -0.02206 0.00936 -0.00040 19 1PY -0.01806 -0.00158 -0.00650 -0.00822 0.01155 20 1PZ -0.00832 0.00213 -0.00322 0.00973 0.00074 21 6 C 1S -0.00400 0.00772 -0.00125 -0.02233 -0.01107 22 1PX 0.01733 0.00764 -0.00314 0.01201 0.00499 23 1PY -0.01164 0.00981 -0.01377 0.00012 0.00299 24 1PZ 0.00984 -0.00610 -0.00480 0.01608 0.00828 25 7 H 1S 0.01098 -0.01098 -0.03689 0.01660 -0.01604 26 8 H 1S 0.01698 -0.04697 -0.09063 0.00091 -0.01219 27 9 H 1S 0.00596 -0.00375 -0.00314 0.03896 0.02151 28 10 H 1S 0.05208 0.00268 0.02177 0.00762 0.00564 29 11 C 1S 0.00545 -0.00966 -0.00920 -0.00843 0.01410 30 1PX 0.00723 -0.01420 -0.01984 -0.00514 0.00663 31 1PY 0.00423 -0.00384 -0.00833 -0.00193 -0.00092 32 1PZ -0.00145 0.01035 0.01250 0.00692 -0.01867 33 12 C 1S -0.00366 0.00885 0.01738 -0.00169 0.00082 34 1PX -0.00265 0.00380 0.00956 -0.00262 0.00109 35 1PY -0.01185 0.01596 0.03887 -0.00243 0.00350 36 1PZ 0.00619 -0.01425 -0.02750 -0.00358 0.00517 37 13 C 1S -0.00170 0.00171 0.00736 0.00372 -0.00173 38 1PX 0.00159 -0.00273 -0.00408 0.00649 -0.00517 39 1PY -0.00063 0.00008 0.00054 -0.00012 0.00100 40 1PZ 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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 0.867504 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868089 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866355 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863615 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861432 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854537 Mulliken charges: 1 1 C -0.251911 2 C -0.185869 3 C 0.013138 4 C -0.269698 5 C -0.245440 6 C -0.248512 7 H 0.139299 8 H 0.142164 9 H 0.121814 10 H 0.122318 11 C -0.226660 12 C -0.250378 13 C -0.245556 14 C -0.260436 15 C -0.012789 16 C -0.214183 17 H 0.128200 18 H 0.130434 19 H 0.122532 20 H 0.137352 21 H 0.143008 22 H 0.127208 23 H 0.122709 24 H 0.142787 25 H 0.132496 26 H 0.131911 27 H 0.133645 28 H 0.136385 29 H 0.138568 30 H 0.145463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019885 2 C -0.040406 3 C 0.013138 4 C 0.008851 5 C 0.010019 6 C 0.005717 11 C 0.044327 12 C 0.002765 13 C 0.004185 14 C 0.019924 15 C -0.012789 16 C -0.075615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322075735D+02 E-N=-7.414513927097D+02 KE=-4.348031267820D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578963 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282757 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031267820D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C12H18|PK1615|09-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.738822132,-1.0723967278,-0.3856 490946|C,-1.2908687645,-0.9475767378,-0.7463552574|C,-0.5138006304,0.0 99450391,-0.3992256372|C,-1.0433215075,1.2482160137,0.4215282559|C,-2. 5773614351,1.3023865786,0.4491708299|C,-3.167614646,-0.0882958874,0.71 32694915|H,-3.3464676401,-0.9026549087,-1.3004258968|H,-0.6487723266,1 .1466664865,1.454247719|H,-2.9165076985,2.0163931471,1.2211308334|H,-4 .2696386355,-0.0343398936,0.767553652|C,1.9066459169,-1.6572615774,0.3 33312581|C,2.3922044615,-0.452633275,1.2357308841|C,2.7223864745,0.892 8866128,0.5125559222|C,1.7602440239,1.3419502357,-0.6544833561|C,0.878 0766984,0.1402092087,-0.8384600185|C,1.6900477708,-0.963356333,-0.9653 407041|H,2.6697514405,-2.4478583723,0.2747217647|H,1.5942654778,-0.257 7431188,1.9746900176|H,2.7483360948,1.6907240439,1.2733735419|H,1.1957 828201,2.2482493015,-0.3788223708|H,2.3482585483,1.5992093093,-1.55127 15992|H,3.7411657722,0.8168117248,0.0922192203|H,3.2861400398,-0.76951 05426,1.7968041391|H,1.0012814401,-2.1107574415,0.7697864862|H,-2.9593 012258,-2.1104038252,-0.065259594|H,-2.8254503444,-0.458183001,1.69876 49885|H,-2.95300117,1.6883843985,-0.5183543516|H,-0.6451877892,2.20999 48329,0.0370959392|H,2.5133651713,-0.9843991209,-1.6714297707|H,-0.894 4902049,-1.7696665221,-1.3418636155||Version=EM64W-G09RevD.01|State=1- A|HF=0.0669706|RMSD=9.176e-009|RMSF=6.282e-006|Dipole=0.113212,0.26426 96,0.4538967|PG=C01 [X(C12H18)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 13:15:39 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.738822132,-1.0723967278,-0.3856490946 C,0,-1.2908687645,-0.9475767378,-0.7463552574 C,0,-0.5138006304,0.099450391,-0.3992256372 C,0,-1.0433215075,1.2482160137,0.4215282559 C,0,-2.5773614351,1.3023865786,0.4491708299 C,0,-3.167614646,-0.0882958874,0.7132694915 H,0,-3.3464676401,-0.9026549087,-1.3004258968 H,0,-0.6487723266,1.1466664865,1.454247719 H,0,-2.9165076985,2.0163931471,1.2211308334 H,0,-4.2696386355,-0.0343398936,0.767553652 C,0,1.9066459169,-1.6572615774,0.333312581 C,0,2.3922044615,-0.452633275,1.2357308841 C,0,2.7223864745,0.8928866128,0.5125559222 C,0,1.7602440239,1.3419502357,-0.6544833561 C,0,0.8780766984,0.1402092087,-0.8384600185 C,0,1.6900477708,-0.963356333,-0.9653407041 H,0,2.6697514405,-2.4478583723,0.2747217647 H,0,1.5942654778,-0.2577431188,1.9746900176 H,0,2.7483360948,1.6907240439,1.2733735419 H,0,1.1957828201,2.2482493015,-0.3788223708 H,0,2.3482585483,1.5992093093,-1.5512715992 H,0,3.7411657722,0.8168117248,0.0922192203 H,0,3.2861400398,-0.7695105426,1.7968041391 H,0,1.0012814401,-2.1107574415,0.7697864862 H,0,-2.9593012258,-2.1104038252,-0.065259594 H,0,-2.8254503444,-0.458183001,1.6987649885 H,0,-2.95300117,1.6883843985,-0.5183543516 H,0,-0.6451877892,2.2099948329,0.0370959392 H,0,2.5133651713,-0.9843991209,-1.6714297707 H,0,-0.8944902049,-1.7696665221,-1.3418636155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4974 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5362 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1112 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.1085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R6 R(2,30) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.4601 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5352 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1102 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5337 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1049 calculate D2E/DX2 analytically ! ! R14 R(5,27) 1.1073 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(6,26) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5815 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.4883 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.1004 calculate D2E/DX2 analytically ! ! R20 R(11,24) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.5628 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.1049 calculate D2E/DX2 analytically ! ! R23 R(12,23) 1.102 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.5778 calculate D2E/DX2 analytically ! ! R25 R(13,19) 1.1028 calculate D2E/DX2 analytically ! ! R26 R(13,22) 1.1047 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.5021 calculate D2E/DX2 analytically ! ! R28 R(14,20) 1.1027 calculate D2E/DX2 analytically ! ! R29 R(14,21) 1.1028 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.376 calculate D2E/DX2 analytically ! ! R31 R(16,29) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8812 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.5253 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.8778 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.7789 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 109.7307 calculate D2E/DX2 analytically ! ! A6 A(7,1,25) 105.7958 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.0277 calculate D2E/DX2 analytically ! ! A8 A(1,2,30) 114.864 calculate D2E/DX2 analytically ! ! A9 A(3,2,30) 121.0973 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.9357 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.5554 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 118.505 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8038 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 108.1704 calculate D2E/DX2 analytically ! ! A15 A(3,4,28) 110.2276 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.9739 calculate D2E/DX2 analytically ! ! A17 A(5,4,28) 109.5219 calculate D2E/DX2 analytically ! ! A18 A(8,4,28) 105.905 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.8343 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 110.0046 calculate D2E/DX2 analytically ! ! A21 A(4,5,27) 109.6047 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.3365 calculate D2E/DX2 analytically ! ! A23 A(6,5,27) 109.6324 calculate D2E/DX2 analytically ! ! A24 A(9,5,27) 106.3244 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.5039 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 110.1753 calculate D2E/DX2 analytically ! ! A27 A(1,6,26) 109.6671 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 110.3718 calculate D2E/DX2 analytically ! ! A29 A(5,6,26) 109.7169 calculate D2E/DX2 analytically ! ! A30 A(10,6,26) 106.3177 calculate D2E/DX2 analytically ! ! A31 A(12,11,16) 100.8038 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 111.3905 calculate D2E/DX2 analytically ! ! A33 A(12,11,24) 109.8453 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 112.9211 calculate D2E/DX2 analytically ! ! A35 A(16,11,24) 114.6875 calculate D2E/DX2 analytically ! ! A36 A(17,11,24) 107.1574 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 117.1681 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 107.1126 calculate D2E/DX2 analytically ! ! A39 A(11,12,23) 108.6964 calculate D2E/DX2 analytically ! ! A40 A(13,12,18) 108.0714 calculate D2E/DX2 analytically ! ! A41 A(13,12,23) 108.167 calculate D2E/DX2 analytically ! ! A42 A(18,12,23) 107.2205 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 117.2892 calculate D2E/DX2 analytically ! ! A44 A(12,13,19) 107.9758 calculate D2E/DX2 analytically ! ! A45 A(12,13,22) 108.1568 calculate D2E/DX2 analytically ! ! A46 A(14,13,19) 108.5874 calculate D2E/DX2 analytically ! ! A47 A(14,13,22) 107.4897 calculate D2E/DX2 analytically ! ! A48 A(19,13,22) 106.896 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 102.7694 calculate D2E/DX2 analytically ! ! A50 A(13,14,20) 111.1719 calculate D2E/DX2 analytically ! ! A51 A(13,14,21) 110.044 calculate D2E/DX2 analytically ! ! A52 A(15,14,20) 112.8013 calculate D2E/DX2 analytically ! ! A53 A(15,14,21) 113.5894 calculate D2E/DX2 analytically ! ! A54 A(20,14,21) 106.5286 calculate D2E/DX2 analytically ! ! A55 A(3,15,14) 123.048 calculate D2E/DX2 analytically ! ! A56 A(3,15,16) 124.6032 calculate D2E/DX2 analytically ! ! A57 A(14,15,16) 107.8419 calculate D2E/DX2 analytically ! ! A58 A(11,16,15) 112.2947 calculate D2E/DX2 analytically ! ! A59 A(11,16,29) 116.6446 calculate D2E/DX2 analytically ! ! A60 A(15,16,29) 121.563 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.8759 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,30) 166.3199 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 107.0472 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,30) -71.757 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,3) -137.7118 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,30) 43.484 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 43.5531 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 165.7858 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,26) -77.522 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -77.6614 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 44.5713 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,26) 161.2635 calculate D2E/DX2 analytically ! ! D13 D(25,1,6,5) 166.471 calculate D2E/DX2 analytically ! ! D14 D(25,1,6,10) -71.2963 calculate D2E/DX2 analytically ! ! D15 D(25,1,6,26) 45.3959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.1331 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) -178.1346 calculate D2E/DX2 analytically ! ! D18 D(30,2,3,4) 179.8661 calculate D2E/DX2 analytically ! ! D19 D(30,2,3,15) 0.5983 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -16.917 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 104.9532 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,28) -139.6857 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 162.3581 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,8) -75.7717 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,28) 39.5894 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,14) 171.7307 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,16) -35.022 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,14) -7.5621 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 145.6852 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 45.8807 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) 168.175 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,27) -75.2608 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,6) -74.9663 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,9) 47.328 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,27) 163.8922 calculate D2E/DX2 analytically ! ! D36 D(28,4,5,6) 169.0428 calculate D2E/DX2 analytically ! ! D37 D(28,4,5,9) -68.663 calculate D2E/DX2 analytically ! ! D38 D(28,4,5,27) 47.9012 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -59.9043 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,10) 177.9784 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,26) 61.1412 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 177.9952 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,10) 55.8778 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,26) -60.9594 calculate D2E/DX2 analytically ! ! D45 D(27,5,6,1) 61.2209 calculate D2E/DX2 analytically ! ! D46 D(27,5,6,10) -60.8964 calculate D2E/DX2 analytically ! ! D47 D(27,5,6,26) -177.7336 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) -10.2169 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,18) 111.3056 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,23) -133.1499 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) 109.821 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,18) -128.6565 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,23) -13.112 calculate D2E/DX2 analytically ! ! D54 D(24,11,12,13) -131.6112 calculate D2E/DX2 analytically ! ! D55 D(24,11,12,18) -10.0887 calculate D2E/DX2 analytically ! ! D56 D(24,11,12,23) 105.4558 calculate D2E/DX2 analytically ! ! D57 D(12,11,16,15) -52.4857 calculate D2E/DX2 analytically ! ! D58 D(12,11,16,29) 94.5137 calculate D2E/DX2 analytically ! ! D59 D(17,11,16,15) -171.4214 calculate D2E/DX2 analytically ! ! D60 D(17,11,16,29) -24.422 calculate D2E/DX2 analytically ! ! D61 D(24,11,16,15) 65.4251 calculate D2E/DX2 analytically ! ! D62 D(24,11,16,29) -147.5756 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,14) 40.4313 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,19) 163.4191 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,22) -81.2424 calculate D2E/DX2 analytically ! ! D66 D(18,12,13,14) -80.5908 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,19) 42.3971 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,22) 157.7356 calculate D2E/DX2 analytically ! ! D69 D(23,12,13,14) 163.6352 calculate D2E/DX2 analytically ! ! D70 D(23,12,13,19) -73.3769 calculate D2E/DX2 analytically ! ! D71 D(23,12,13,22) 41.9616 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,15) -8.3455 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,20) 112.5787 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,21) -129.6422 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) -131.0202 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -10.096 calculate D2E/DX2 analytically ! ! D77 D(19,13,14,21) 107.6831 calculate D2E/DX2 analytically ! ! D78 D(22,13,14,15) 113.6734 calculate D2E/DX2 analytically ! ! D79 D(22,13,14,20) -125.4024 calculate D2E/DX2 analytically ! ! D80 D(22,13,14,21) -7.6232 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,3) 106.3645 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,16) -50.7287 calculate D2E/DX2 analytically ! ! D83 D(20,14,15,3) -13.4367 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,16) -170.5299 calculate D2E/DX2 analytically ! ! D85 D(21,14,15,3) -134.7905 calculate D2E/DX2 analytically ! ! D86 D(21,14,15,16) 68.1162 calculate D2E/DX2 analytically ! ! D87 D(3,15,16,11) -62.4523 calculate D2E/DX2 analytically ! ! D88 D(3,15,16,29) 152.3907 calculate D2E/DX2 analytically ! ! D89 D(14,15,16,11) 94.1957 calculate D2E/DX2 analytically ! ! D90 D(14,15,16,29) -50.9613 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738822 -1.072397 -0.385649 2 6 0 -1.290869 -0.947577 -0.746355 3 6 0 -0.513801 0.099450 -0.399226 4 6 0 -1.043322 1.248216 0.421528 5 6 0 -2.577361 1.302387 0.449171 6 6 0 -3.167615 -0.088296 0.713269 7 1 0 -3.346468 -0.902655 -1.300426 8 1 0 -0.648772 1.146666 1.454248 9 1 0 -2.916508 2.016393 1.221131 10 1 0 -4.269639 -0.034340 0.767554 11 6 0 1.906646 -1.657262 0.333313 12 6 0 2.392204 -0.452633 1.235731 13 6 0 2.722386 0.892887 0.512556 14 6 0 1.760244 1.341950 -0.654483 15 6 0 0.878077 0.140209 -0.838460 16 6 0 1.690048 -0.963356 -0.965341 17 1 0 2.669751 -2.447858 0.274722 18 1 0 1.594265 -0.257743 1.974690 19 1 0 2.748336 1.690724 1.273374 20 1 0 1.195783 2.248249 -0.378822 21 1 0 2.348259 1.599209 -1.551272 22 1 0 3.741166 0.816812 0.092219 23 1 0 3.286140 -0.769511 1.796804 24 1 0 1.001281 -2.110757 0.769786 25 1 0 -2.959301 -2.110404 -0.065260 26 1 0 -2.825450 -0.458183 1.698765 27 1 0 -2.953001 1.688384 -0.518354 28 1 0 -0.645188 2.209995 0.037096 29 1 0 2.513365 -0.984399 -1.671430 30 1 0 -0.894490 -1.769667 -1.341864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497417 0.000000 3 C 2.514782 1.349296 0.000000 4 C 2.985214 2.499347 1.507877 0.000000 5 C 2.522417 2.854239 2.534781 1.535245 0.000000 6 C 1.536209 2.528051 2.883682 2.526658 1.533670 7 H 1.111243 2.129436 3.136938 3.591080 2.918017 8 H 3.560586 3.104963 2.133130 1.110176 2.180340 9 H 3.486250 3.911371 3.474655 2.176761 1.104875 10 H 2.179642 3.463956 3.935174 3.489098 2.179910 11 C 4.737019 3.448686 3.079157 4.141484 5.373943 12 C 5.416679 4.211729 3.379755 3.919012 5.328729 13 C 5.873152 4.591120 3.454532 3.783530 5.315923 14 C 5.113017 3.815713 2.603890 3.004425 4.475985 15 C 3.841537 2.428186 1.460106 2.550886 3.866355 16 C 4.467977 2.988991 2.511373 3.779651 5.034403 17 H 5.619667 4.356599 4.132553 5.241129 6.451896 18 H 5.001051 4.025414 3.194840 3.411318 4.707832 19 H 6.363654 5.230211 3.996408 3.911281 5.403070 20 H 5.148578 4.065934 2.745984 2.579577 3.977040 21 H 5.862981 4.514118 3.430433 3.939283 5.324623 22 H 6.766662 5.397930 4.342910 4.815171 6.347203 23 H 6.415217 5.239120 4.474057 4.970598 6.363138 24 H 4.049889 2.984230 2.923539 3.947707 4.955707 25 H 1.108476 2.144697 3.312924 3.897213 3.472413 26 H 2.174752 2.927979 3.171158 2.778329 2.173163 27 H 2.772255 3.124574 2.913521 2.173477 1.107341 28 H 3.916135 3.316769 2.159175 1.109647 2.174133 29 H 5.407998 3.915267 3.457885 4.692021 5.970078 30 H 2.191368 1.089760 2.127696 3.498473 3.934129 6 7 8 9 10 6 C 0.000000 7 H 2.179481 0.000000 8 H 2.901508 4.366406 0.000000 9 H 2.179609 3.881231 2.439957 0.000000 10 H 1.104679 2.425439 3.870013 2.498440 0.000000 11 C 5.324861 5.552813 3.955840 6.127542 6.400698 12 C 5.596186 6.290228 3.442826 5.854804 6.691361 13 C 5.974539 6.583454 3.509402 5.793226 7.057846 14 C 5.310381 5.615514 3.207529 5.083779 6.346326 15 C 4.339089 4.375815 2.932701 4.707531 5.395250 16 C 5.213477 5.048015 3.971987 5.905922 6.275656 17 H 6.311474 6.408091 5.032344 7.213288 7.363633 18 H 4.929036 5.962645 2.697118 5.107506 5.991032 19 H 6.202991 7.106102 3.445150 5.674438 7.244561 20 H 5.068663 5.604426 2.824184 4.418658 6.032845 21 H 6.196828 6.225123 4.268505 5.964731 7.200139 22 H 6.995439 7.424997 4.608197 6.858429 8.084153 23 H 6.579441 7.321342 4.390059 6.823892 7.660915 24 H 4.633923 4.964697 3.715101 5.708428 5.665167 25 H 2.176792 1.770365 4.272699 4.322856 2.592413 26 H 1.106840 3.076388 2.715374 2.521895 1.769881 27 H 2.172452 2.734947 3.081248 1.770517 2.520887 28 H 3.478791 4.332951 1.771722 2.568718 4.325188 29 H 6.226020 5.872135 4.930559 6.845084 7.270515 30 H 3.495379 2.601080 4.047668 4.999174 4.341961 11 12 13 14 15 11 C 0.000000 12 C 1.581536 0.000000 13 C 2.683434 1.562826 0.000000 14 C 3.161083 2.681942 1.577770 0.000000 15 C 2.379476 2.635586 2.406916 1.502081 0.000000 16 C 1.488261 2.366131 2.587574 2.327230 1.375955 17 H 1.100366 2.231926 3.349614 4.006654 3.338767 18 H 2.179531 1.104875 2.175877 3.082064 2.930035 19 H 3.577872 2.173069 1.102752 2.194220 3.218976 20 H 4.033048 3.366448 2.227573 1.102716 2.180834 21 H 3.788309 3.461123 2.213198 1.102802 2.190483 22 H 3.089438 2.176880 1.104709 2.181143 3.085650 23 H 2.198389 1.101969 2.175012 3.577071 3.683881 24 H 1.102657 2.213853 3.471347 3.811267 2.769203 25 H 4.903227 5.751469 6.452534 5.877078 4.515370 26 H 5.069022 5.238163 5.831893 5.459565 4.528984 27 H 5.961112 6.019302 5.822853 4.727920 4.144451 28 H 4.642766 4.213320 3.647107 2.649129 2.714949 29 H 2.199965 2.957877 2.887505 2.648258 2.152383 30 H 3.265764 4.379604 4.858998 4.147561 2.653871 16 17 18 19 20 16 C 0.000000 17 H 2.168253 0.000000 18 H 3.025036 2.973746 0.000000 19 H 3.629870 4.258092 2.370706 0.000000 20 H 3.301926 4.965192 3.460897 2.334739 0.000000 21 H 2.709852 4.451558 4.055759 2.854305 1.767510 22 H 2.914535 3.440829 3.050827 1.773290 2.958018 23 H 3.196018 2.348089 1.776510 2.572152 4.267296 24 H 2.191254 1.772715 2.288468 4.213913 4.511992 25 H 4.872608 5.649398 5.322473 6.986962 6.030000 26 H 5.267104 6.015310 4.432854 5.988811 5.273657 27 H 5.365578 7.025156 5.538982 5.976248 4.188714 28 H 4.065509 5.721965 3.854757 3.648839 1.887756 29 H 1.084830 2.440015 3.829747 3.985394 3.722482 30 H 2.733449 3.972041 4.413541 5.664270 4.630371 21 22 23 24 25 21 H 0.000000 22 H 2.292029 0.000000 23 H 4.207145 2.372567 0.000000 24 H 4.578811 4.066537 2.841529 0.000000 25 H 6.643768 7.313662 6.653632 4.047656 0.000000 26 H 6.446927 6.879466 6.120300 4.270583 2.420647 27 H 5.401687 6.778223 7.094229 5.632862 3.825719 28 H 3.443355 4.602618 5.237305 4.681516 4.902187 29 H 2.591666 2.803982 3.559776 3.084577 5.813583 30 H 4.680662 5.498706 5.322520 2.858209 2.451380 26 27 28 29 30 26 H 0.000000 27 H 3.088631 0.000000 28 H 3.825423 2.430351 0.000000 29 H 6.335461 6.193102 4.806212 0.000000 30 H 3.833278 4.107767 4.219169 3.512654 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 2.706583 1.207728 -0.196009 2 6 0 1.261863 1.115301 -0.578763 3 6 0 0.512629 0.002267 -0.435927 4 6 0 1.072815 -1.265553 0.157806 5 6 0 2.607779 -1.284512 0.180241 6 6 0 3.162185 0.047101 0.701381 7 1 0 3.317190 1.227431 -1.124251 8 1 0 0.677157 -1.368773 1.189935 9 1 0 2.966333 -2.121143 0.806529 10 1 0 4.265308 0.012282 0.748512 11 6 0 -1.951500 1.528559 0.603163 12 6 0 -2.404496 0.164559 1.263127 13 6 0 -2.700704 -1.030308 0.300329 14 6 0 -1.728826 -1.228718 -0.926637 15 6 0 -0.878315 0.008496 -0.879938 16 6 0 -1.718754 1.095120 -0.801429 17 1 0 -2.734896 2.296328 0.690507 18 1 0 -1.600788 -0.144312 1.955514 19 1 0 -2.704968 -1.956564 0.898737 20 1 0 -1.140721 -2.155745 -0.823026 21 1 0 -2.311187 -1.329033 -1.857746 22 1 0 -3.721675 -0.903284 -0.101996 23 1 0 -3.305582 0.348041 1.870346 24 1 0 -1.057594 1.915690 1.119801 25 1 0 2.900545 2.172978 0.313295 26 1 0 2.811883 0.217572 1.737394 27 1 0 2.991987 -1.473301 -0.841007 28 1 0 0.699199 -2.148546 -0.400809 29 1 0 -2.543288 1.226470 -1.494067 30 1 0 0.843535 2.023663 -1.011726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979906 0.6152037 0.5483705 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.114700577314 2.282275999934 -0.370404142223 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 2.384576173814 2.107613654472 -1.093703711084 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 0.968729277436 0.004283143810 -0.823781837103 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 2.027327321883 -2.391548034702 0.298209211773 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 4.927988752787 -2.427376004827 0.340607015235 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 5.975663448787 0.089007490839 1.325418179989 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 H7 Shell 7 S 6 bf 25 - 25 6.268581206816 2.319507873087 -2.124526538667 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 H8 Shell 8 S 6 bf 26 - 26 1.279640588223 -2.586605356757 2.248650689540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.605557906147 -4.008378952774 1.524118460719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 8.060264563441 0.023209053806 1.414482131168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.687800694721 2.888558720585 1.139812123659 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 33 - 36 -4.543839806798 0.310971719930 2.386963671243 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 C13 Shell 13 SP 6 bf 37 - 40 -5.103590883768 -1.946999679440 0.567539204982 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 C14 Shell 14 SP 6 bf 41 - 44 -3.267007940124 -2.321939792553 -1.751089264600 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 C15 Shell 15 SP 6 bf 45 - 48 -1.659774266580 0.016055203053 -1.662841808997 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 C16 Shell 16 SP 6 bf 49 - 52 -3.247974204488 2.069476331441 -1.514482178741 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 H17 Shell 17 S 6 bf 53 - 53 -5.168204221504 4.339430495786 1.304869738864 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 -3.025050373722 -0.272710741354 3.695385892435 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 -5.111648031714 -3.697370587845 1.698366731292 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 -2.155650143618 -4.073768375739 -1.555293087551 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 -4.367510605823 -2.511508742624 -3.510631320211 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 -7.032946287259 -1.706958794706 -0.192743575166 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 -6.246644478871 0.657702529997 3.534440824597 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 -1.998563904911 3.620129620731 2.116117561565 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 5.481235403058 4.106334060834 0.592040846288 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 5.313688567068 0.411152096453 3.283198343771 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 5.654035576936 -2.784135422166 -1.589272395595 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 1.321294835059 -4.060163916174 -0.757419799232 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 -4.806117076446 2.317692899570 -2.823378211863 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 1.594049943882 3.824169744621 -1.911885076748 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 412.6322075735 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\extra-part 2\reactants opt min pm6.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) = 0.669705881779E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0015 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=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.35D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.59D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.56D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.89D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.17D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.84D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.71 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 -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66642 -0.63148 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46846 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40973 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35393 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14539 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17833 Alpha virt. eigenvalues -- 0.18252 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09616 -1.06639 -0.96723 -0.95829 -0.93448 1 1 C 1S 0.11400 0.33412 0.28731 0.13421 0.34905 2 1PX -0.02705 -0.03571 0.03871 -0.10107 -0.00934 3 1PY -0.03102 -0.07993 -0.02028 0.04786 0.02439 4 1PZ 0.00587 0.02520 0.03268 -0.04957 -0.00208 5 2 C 1S 0.17577 0.27525 -0.00117 0.38617 0.17688 6 1PX -0.03246 0.06324 0.13999 -0.06960 0.10808 7 1PY -0.06089 -0.07620 0.08817 -0.03660 0.05912 8 1PZ 0.01566 0.04011 0.02056 -0.00562 0.00691 9 3 C 1S 0.28300 0.22975 -0.31215 0.28705 -0.07571 10 1PX -0.04409 0.13584 0.06733 -0.01177 -0.00645 11 1PY 0.00482 0.00094 0.07805 0.19138 0.09932 12 1PZ -0.00003 0.02972 0.01194 -0.05563 -0.04718 13 4 C 1S 0.19638 0.29375 -0.26741 -0.17559 -0.31269 14 1PX -0.01160 0.07965 0.08207 -0.08676 -0.04554 15 1PY 0.04464 0.05799 -0.02590 0.08510 0.01942 16 1PZ -0.01990 -0.00983 0.04241 -0.03306 -0.00937 17 5 C 1S 0.13646 0.35494 0.03100 -0.31274 -0.23905 18 1PX -0.03253 -0.03667 0.10094 0.00610 0.08688 19 1PY 0.02860 0.08110 0.06572 0.00968 0.06205 20 1PZ 0.00057 0.01093 0.02419 -0.02456 0.00034 21 6 C 1S 0.11883 0.36329 0.27018 -0.16759 0.10843 22 1PX -0.03020 -0.06501 0.01062 -0.00492 0.01691 23 1PY -0.00731 -0.01254 0.05489 0.10294 0.14091 24 1PZ -0.02265 -0.06221 -0.02989 -0.01008 -0.03051 25 7 H 1S 0.04386 0.13306 0.12595 0.05335 0.15491 26 8 H 1S 0.08568 0.11256 -0.11165 -0.08460 -0.13757 27 9 H 1S 0.04920 0.13245 0.01215 -0.15267 -0.11866 28 10 H 1S 0.04114 0.13644 0.12745 -0.08082 0.05542 29 11 C 1S 0.27775 -0.16348 0.32625 0.15007 -0.32382 30 1PX 0.00967 0.00843 -0.03606 0.04184 0.00254 31 1PY -0.08822 0.04862 -0.03603 0.01734 0.00219 32 1PZ -0.04792 0.02263 0.02438 -0.05326 -0.00468 33 12 C 1S 0.27571 -0.17296 0.30646 -0.10635 -0.12745 34 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 35 1PY 0.00233 -0.00223 0.06367 0.10056 -0.12955 36 1PZ -0.07780 0.04407 -0.00748 0.00940 -0.02168 37 13 C 1S 0.28292 -0.17246 0.06099 -0.30552 0.23980 38 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 39 1PY 0.05422 -0.03425 0.07174 0.02739 -0.06625 40 1PZ -0.02567 0.00910 0.09207 0.01639 -0.08526 41 14 C 1S 0.31052 -0.14311 -0.23314 -0.23311 0.32963 42 1PX 0.01275 0.02633 -0.07795 0.06220 -0.04599 43 1PY 0.08738 -0.04374 -0.01315 0.04823 -0.00400 44 1PZ 0.05321 -0.02622 0.02024 -0.04628 0.01787 45 15 C 1S 0.38760 -0.10013 -0.26296 0.16595 0.07038 46 1PX -0.05849 0.12110 -0.09008 0.10387 -0.06998 47 1PY 0.01204 -0.01121 0.09580 0.15390 -0.09569 48 1PZ 0.06186 -0.00621 0.00031 0.02668 -0.04306 49 16 C 1S 0.32770 -0.16851 0.07635 0.19702 -0.11016 50 1PX 0.03414 0.01394 -0.07859 0.06919 0.01927 51 1PY -0.10180 0.04141 0.08576 0.00415 -0.07947 52 1PZ 0.07425 -0.04044 0.10013 0.03509 -0.10340 53 17 H 1S 0.09551 -0.06151 0.15067 0.05734 -0.14839 54 18 H 1S 0.11671 -0.06664 0.12440 -0.04658 -0.06116 55 19 H 1S 0.10487 -0.06372 0.02269 -0.14850 0.11450 56 20 H 1S 0.12144 -0.03547 -0.13206 -0.11771 0.13025 57 21 H 1S 0.11662 -0.06015 -0.09276 -0.10445 0.15549 58 22 H 1S 0.11452 -0.07393 0.03501 -0.13637 0.10999 59 23 H 1S 0.09942 -0.06694 0.14599 -0.05398 -0.06151 60 24 H 1S 0.10976 -0.05567 0.13129 0.08064 -0.14573 61 25 H 1S 0.03999 0.12286 0.13208 0.06224 0.16772 62 26 H 1S 0.05037 0.14941 0.10961 -0.07194 0.04139 63 27 H 1S 0.05644 0.14695 0.01529 -0.12833 -0.09603 64 28 H 1S 0.08876 0.09980 -0.14444 -0.09726 -0.12996 65 29 H 1S 0.11704 -0.06941 0.03735 0.05359 -0.02877 66 30 H 1S 0.06684 0.07882 0.00636 0.17994 0.08186 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S -0.00210 0.29487 0.02466 -0.20252 0.09549 2 1PX 0.10773 0.00392 0.17380 -0.07463 -0.04227 3 1PY -0.04216 0.10784 -0.06440 -0.07647 0.09080 4 1PZ 0.06026 -0.05102 0.13496 0.00990 -0.11643 5 2 C 1S -0.24471 -0.06187 -0.27385 0.16588 0.06770 6 1PX 0.02899 0.21667 -0.03222 -0.13038 0.07678 7 1PY 0.05727 0.09036 -0.07909 -0.05804 0.12145 8 1PZ -0.00502 0.03158 0.03404 -0.02185 -0.05106 9 3 C 1S -0.21117 -0.15727 0.16130 0.09055 -0.13471 10 1PX -0.12641 0.07491 -0.17838 0.06166 -0.08228 11 1PY -0.02727 -0.19695 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23 H 1S 0.00549 0.13720 -0.19035 0.22344 0.26824 60 24 H 1S 0.12050 0.23832 0.02729 0.17236 -0.29774 61 25 H 1S 0.03898 0.09811 -0.03512 -0.00195 0.10007 62 26 H 1S -0.04419 -0.00569 -0.00628 0.10080 -0.16341 63 27 H 1S -0.01445 -0.00724 0.01089 0.12567 0.07647 64 28 H 1S -0.07270 -0.01888 -0.01735 0.04458 -0.01686 65 29 H 1S -0.04974 -0.03361 0.05276 -0.10607 0.17188 66 30 H 1S -0.04788 -0.11099 0.03983 0.18434 -0.18439 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S -0.23316 -0.28840 -0.27510 0.09590 -0.06946 2 1PX -0.10225 -0.10438 -0.08327 0.06122 0.01446 3 1PY -0.09997 -0.04459 -0.23118 -0.04192 -0.03698 4 1PZ 0.00341 0.13827 0.06612 0.09876 0.02678 5 2 C 1S 0.02777 -0.09664 0.07574 0.14244 0.04088 6 1PX 0.02838 0.16118 0.03012 -0.08404 0.04668 7 1PY 0.18033 -0.13112 0.32767 0.21807 0.07035 8 1PZ -0.05428 0.06925 -0.09686 -0.11662 -0.01336 9 3 C 1S 0.08842 0.02643 0.13083 0.03834 0.11612 10 1PX 0.07087 -0.06115 0.14713 0.04386 -0.08323 11 1PY 0.03430 0.02817 0.03834 -0.02003 -0.01592 12 1PZ 0.02601 -0.00465 0.01319 0.04317 -0.02877 13 4 C 1S -0.03062 -0.19208 -0.08550 0.10375 -0.01612 14 1PX 0.05723 0.09402 -0.06224 0.03595 0.03193 15 1PY -0.05607 0.10721 -0.03352 -0.14926 -0.02084 16 1PZ -0.04247 -0.11830 0.04871 -0.03351 0.01746 17 5 C 1S -0.27071 -0.13241 0.34229 -0.25381 -0.02216 18 1PX -0.12865 -0.08899 0.09927 -0.03993 0.00273 19 1PY 0.07677 0.02344 -0.08106 0.18318 0.02020 20 1PZ 0.03832 0.19595 -0.07097 0.13663 0.00011 21 6 C 1S 0.33621 -0.11118 -0.15821 -0.36901 -0.02991 22 1PX 0.11217 0.04480 -0.03096 -0.07697 -0.01893 23 1PY -0.00103 0.00550 0.09460 -0.10318 0.00031 24 1PZ 0.11879 -0.23523 -0.02842 -0.19899 -0.01671 25 7 H 1S 0.19150 0.30816 0.24810 -0.03101 0.05027 26 8 H 1S 0.06985 0.23851 -0.00019 -0.05130 0.00338 27 9 H 1S 0.22888 0.01380 -0.24475 0.19484 0.02236 28 10 H 1S -0.30563 0.02144 0.12326 0.27186 0.03000 29 11 C 1S -0.16313 0.18363 -0.02051 -0.01038 -0.18368 30 1PX 0.03574 -0.00768 0.05299 0.01826 -0.17709 31 1PY -0.07164 0.11329 -0.04120 -0.00528 -0.07715 32 1PZ -0.02444 0.01994 0.00329 0.01518 -0.13647 33 12 C 1S 0.13779 0.08240 -0.02102 0.00223 0.01564 34 1PX -0.00610 0.03356 -0.01875 -0.02002 0.06544 35 1PY 0.01780 -0.05736 0.01090 0.00089 0.02835 36 1PZ 0.08224 0.06137 -0.00818 -0.00787 0.02852 37 13 C 1S 0.03010 -0.06140 -0.00495 0.00013 0.05635 38 1PX -0.00572 -0.01756 0.00580 0.02112 -0.03957 39 1PY -0.03009 0.04092 0.01635 -0.01955 0.00783 40 1PZ -0.03070 -0.03387 0.00766 -0.00655 -0.00851 41 14 C 1S -0.11264 0.13832 0.05030 -0.11055 -0.04541 42 1PX 0.00011 0.04784 0.00131 -0.02929 0.02864 43 1PY 0.03362 -0.08115 -0.06685 0.06772 -0.03519 44 1PZ 0.03321 -0.01281 -0.02024 0.02220 0.02989 45 15 C 1S 0.03507 -0.05735 0.08718 0.01667 -0.01826 46 1PX -0.01325 -0.01256 -0.03072 0.01348 -0.20230 47 1PY -0.02556 0.02163 0.04962 -0.03291 0.03822 48 1PZ -0.00430 -0.00651 0.01975 -0.00221 -0.07418 49 16 C 1S 0.08684 -0.02788 -0.00160 0.05197 -0.35509 50 1PX -0.09112 0.03250 -0.09957 -0.02794 0.32162 51 1PY 0.04333 -0.05091 0.07303 0.00920 0.02937 52 1PZ -0.02736 -0.02329 -0.04705 -0.02500 0.29839 53 17 H 1S 0.16932 -0.17980 0.06644 0.02074 0.04355 54 18 H 1S -0.12458 -0.11971 0.02965 0.01648 -0.06018 55 19 H 1S -0.02389 0.08371 0.01079 -0.01364 -0.01997 56 20 H 1S 0.09335 -0.18172 -0.07945 0.14222 -0.00705 57 21 H 1S 0.09538 -0.07646 -0.04366 0.07038 0.04652 58 22 H 1S -0.02696 0.01491 0.00983 0.01341 -0.07183 59 23 H 1S -0.12725 -0.04018 0.00011 -0.01159 0.01691 60 24 H 1S 0.11400 -0.14972 -0.01094 -0.00638 0.29842 61 25 H 1S 0.23110 0.15641 0.30321 -0.07731 0.05142 62 26 H 1S -0.28432 0.25136 0.09806 0.36906 0.02322 63 27 H 1S 0.24907 0.25084 -0.31483 0.29240 0.01327 64 28 H 1S -0.04121 0.17626 0.05535 -0.18126 0.01198 65 29 H 1S -0.15127 0.04123 -0.09692 -0.07275 0.60685 66 30 H 1S -0.16936 0.24147 -0.31704 -0.31890 -0.07915 66 V Eigenvalues -- 0.25265 1 1 C 1S -0.17207 2 1PX -0.06894 3 1PY -0.06111 4 1PZ 0.02410 5 2 C 1S -0.29557 6 1PX 0.25422 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12128 10 1PX 0.00887 11 1PY 0.31968 12 1PZ -0.09229 13 4 C 1S 0.36796 14 1PX -0.13857 15 1PY -0.12032 16 1PZ 0.01307 17 5 C 1S 0.03004 18 1PX 0.09844 19 1PY -0.00478 20 1PZ 0.01325 21 6 C 1S -0.03506 22 1PX -0.02388 23 1PY 0.05761 24 1PZ -0.04090 25 7 H 1S 0.13972 26 8 H 1S -0.26648 27 9 H 1S -0.04143 28 10 H 1S 0.03640 29 11 C 1S 0.02279 30 1PX -0.01359 31 1PY 0.02163 32 1PZ 0.02536 33 12 C 1S -0.02233 34 1PX -0.02298 35 1PY -0.00555 36 1PZ -0.02446 37 13 C 1S 0.00231 38 1PX 0.03253 39 1PY -0.02130 40 1PZ -0.01874 41 14 C 1S -0.19994 42 1PX -0.04339 43 1PY 0.08540 44 1PZ 0.04197 45 15 C 1S -0.06067 46 1PX -0.04422 47 1PY -0.15384 48 1PZ -0.01830 49 16 C 1S 0.05546 50 1PX 0.06799 51 1PY -0.04510 52 1PZ 0.00675 53 17 H 1S -0.03263 54 18 H 1S 0.04667 55 19 H 1S -0.01234 56 20 H 1S 0.22207 57 21 H 1S 0.12380 58 22 H 1S 0.01283 59 23 H 1S 0.00961 60 24 H 1S -0.02423 61 25 H 1S 0.12999 62 26 H 1S 0.04134 63 27 H 1S -0.03187 64 28 H 1S -0.33356 65 29 H 1S 0.00633 66 30 H 1S 0.31799 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08082 2 1PX 0.03422 1.01836 3 1PY 0.03158 0.00763 1.05955 4 1PZ -0.00835 -0.04515 0.04992 1.09317 5 2 C 1S 0.23336 -0.47354 -0.04958 -0.11133 1.11410 6 1PX 0.41513 -0.64971 -0.07258 -0.19203 -0.01632 7 1PY 0.00077 -0.03224 0.09089 0.01091 0.05706 8 1PZ 0.12258 -0.22287 0.00235 0.09266 -0.02299 9 3 C 1S -0.00379 0.01617 0.00984 0.00350 0.32822 10 1PX -0.00561 0.00356 0.00159 0.02059 0.28484 11 1PY -0.00260 0.02976 0.00172 -0.01250 0.41117 12 1PZ 0.00189 0.01571 -0.02947 -0.05409 -0.04398 13 4 C 1S -0.01793 0.01472 0.01218 -0.00185 -0.00403 14 1PX -0.00647 -0.00771 0.01185 -0.01027 -0.00093 15 1PY -0.01844 0.02309 0.00691 0.00445 -0.01359 16 1PZ 0.00712 -0.01165 -0.00138 0.00073 0.00262 17 5 C 1S -0.00460 -0.00075 0.00840 0.00779 -0.02165 18 1PX -0.00013 0.00002 0.01260 0.00942 0.00986 19 1PY -0.00471 -0.00976 0.01846 -0.00941 -0.01552 20 1PZ 0.01383 0.01112 0.00406 0.00790 -0.00465 21 6 C 1S 0.20016 0.11335 -0.34319 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0.00000 0.00000 0.00000 1.10250 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.95193 47 1PY 0.00000 0.95323 48 1PZ 0.00000 0.00000 1.00513 49 16 C 1S 0.00000 0.00000 0.00000 1.12144 50 1PX 0.00000 0.00000 0.00000 0.00000 1.05358 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05368 52 1PZ 0.00000 0.98548 53 17 H 1S 0.00000 0.00000 0.87180 54 18 H 1S 0.00000 0.00000 0.00000 0.86957 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.87747 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 20 H 1S 0.86265 57 21 H 1S 0.00000 0.85699 58 22 H 1S 0.00000 0.00000 0.87279 59 23 H 1S 0.00000 0.00000 0.00000 0.87729 60 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.85721 61 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 25 H 1S 0.86750 62 26 H 1S 0.00000 0.86809 63 27 H 1S 0.00000 0.00000 0.86635 64 28 H 1S 0.00000 0.00000 0.00000 0.86361 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86143 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85454 Gross orbital populations: 1 1 1 C 1S 1.08082 2 1PX 1.01836 3 1PY 1.05955 4 1PZ 1.09317 5 2 C 1S 1.11410 6 1PX 0.98703 7 1PY 1.04004 8 1PZ 1.04470 9 3 C 1S 1.09153 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98250 13 4 C 1S 1.08478 14 1PX 1.00685 15 1PY 1.05148 16 1PZ 1.12658 17 5 C 1S 1.08521 18 1PX 0.99539 19 1PY 1.03401 20 1PZ 1.13083 21 6 C 1S 1.08553 22 1PX 1.09684 23 1PY 0.98680 24 1PZ 1.07933 25 7 H 1S 0.86070 26 8 H 1S 0.85784 27 9 H 1S 0.87819 28 10 H 1S 0.87768 29 11 C 1S 1.08783 30 1PX 1.12223 31 1PY 1.01914 32 1PZ 0.99747 33 12 C 1S 1.10094 34 1PX 1.12358 35 1PY 0.98063 36 1PZ 1.04523 37 13 C 1S 1.09982 38 1PX 1.07360 39 1PY 1.05177 40 1PZ 1.02038 41 14 C 1S 1.09281 42 1PX 1.06039 43 1PY 1.04873 44 1PZ 1.05850 45 15 C 1S 1.10250 46 1PX 0.95193 47 1PY 0.95323 48 1PZ 1.00513 49 16 C 1S 1.12144 50 1PX 1.05358 51 1PY 1.05368 52 1PZ 0.98548 53 17 H 1S 0.87180 54 18 H 1S 0.86957 55 19 H 1S 0.87747 56 20 H 1S 0.86265 57 21 H 1S 0.85699 58 22 H 1S 0.87279 59 23 H 1S 0.87729 60 24 H 1S 0.85721 61 25 H 1S 0.86750 62 26 H 1S 0.86809 63 27 H 1S 0.86635 64 28 H 1S 0.86361 65 29 H 1S 0.86143 66 30 H 1S 0.85454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185869 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269698 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.860701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857836 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878186 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877682 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.226660 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250378 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.245556 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.260436 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.012789 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.214183 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871800 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869566 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877468 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862648 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856992 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872792 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877291 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857213 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.867504 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.868089 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.866355 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.863615 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.861432 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854537 Mulliken charges: 1 1 C -0.251911 2 C -0.185869 3 C 0.013138 4 C -0.269698 5 C -0.245440 6 C -0.248512 7 H 0.139299 8 H 0.142164 9 H 0.121814 10 H 0.122318 11 C -0.226660 12 C -0.250378 13 C -0.245556 14 C -0.260436 15 C -0.012789 16 C -0.214183 17 H 0.128200 18 H 0.130434 19 H 0.122532 20 H 0.137352 21 H 0.143008 22 H 0.127208 23 H 0.122709 24 H 0.142787 25 H 0.132496 26 H 0.131911 27 H 0.133645 28 H 0.136385 29 H 0.138568 30 H 0.145463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019885 2 C -0.040406 3 C 0.013138 4 C 0.008851 5 C 0.010019 6 C 0.005717 11 C 0.044327 12 C 0.002765 13 C 0.004185 14 C 0.019924 15 C -0.012789 16 C -0.075615 APT charges: 1 1 C -0.294395 2 C -0.134624 3 C 0.091058 4 C -0.301531 5 C -0.218149 6 C -0.228998 7 H 0.132274 8 H 0.126146 9 H 0.112996 10 H 0.118592 11 C -0.144865 12 C -0.239633 13 C -0.206509 14 C -0.198034 15 C -0.124946 16 C -0.230220 17 H 0.122282 18 H 0.100403 19 H 0.117894 20 H 0.124210 21 H 0.141390 22 H 0.112880 23 H 0.119522 24 H 0.117502 25 H 0.132790 26 H 0.115813 27 H 0.121692 28 H 0.135994 29 H 0.164708 30 H 0.113602 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029331 2 C -0.021022 3 C 0.091058 4 C -0.039391 5 C 0.016539 6 C 0.005407 11 C 0.094919 12 C -0.019708 13 C 0.024266 14 C 0.067566 15 C -0.124946 16 C -0.065512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= -0.8825 Z= 1.0070 Tot= 1.3656 N-N= 4.126322075735D+02 E-N=-7.414513927109D+02 KE=-4.348031267934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096158 -1.161053 2 O -1.066394 -1.131189 3 O -0.967233 -1.029297 4 O -0.958292 -1.017482 5 O -0.934482 -0.999434 6 O -0.901203 -0.959047 7 O -0.804243 -0.855991 8 O -0.781623 -0.832248 9 O -0.757360 -0.813078 10 O -0.733182 -0.789824 11 O -0.666415 -0.721145 12 O -0.631477 -0.680322 13 O -0.594567 -0.633737 14 O -0.577342 -0.625385 15 O -0.553476 -0.581476 16 O -0.547978 -0.594892 17 O -0.537662 -0.578963 18 O -0.527496 -0.573779 19 O -0.507918 -0.545688 20 O -0.496990 -0.516914 21 O -0.478329 -0.519549 22 O -0.477039 -0.523059 23 O -0.468461 -0.483561 24 O -0.462800 -0.501557 25 O -0.444927 -0.508192 26 O -0.435713 -0.472537 27 O -0.426418 -0.455466 28 O -0.415883 -0.483202 29 O -0.409725 -0.470501 30 O -0.405891 -0.444986 31 O -0.396017 -0.448703 32 O -0.353934 -0.425291 33 O -0.282757 -0.362607 34 V 0.007787 -0.330583 35 V 0.075873 -0.290178 36 V 0.142052 -0.228869 37 V 0.145394 -0.234375 38 V 0.149550 -0.223008 39 V 0.154241 -0.214513 40 V 0.155807 -0.213734 41 V 0.168296 -0.224357 42 V 0.172422 -0.228186 43 V 0.178335 -0.231463 44 V 0.182522 -0.236993 45 V 0.188670 -0.217074 46 V 0.197582 -0.234364 47 V 0.203973 -0.261543 48 V 0.206792 -0.270218 49 V 0.211898 -0.254230 50 V 0.214224 -0.263619 51 V 0.218398 -0.254328 52 V 0.223756 -0.251246 53 V 0.225627 -0.249322 54 V 0.227568 -0.250529 55 V 0.230531 -0.236106 56 V 0.232024 -0.269859 57 V 0.234507 -0.235737 58 V 0.237029 -0.266584 59 V 0.239823 -0.259683 60 V 0.240528 -0.275977 61 V 0.241035 -0.271930 62 V 0.241668 -0.261773 63 V 0.244502 -0.253483 64 V 0.245840 -0.259985 65 V 0.250439 -0.250493 66 V 0.252647 -0.245905 Total kinetic energy from orbitals=-4.348031267934D+01 Exact polarizability: 133.521 -2.099 95.200 -3.557 -0.312 64.419 Approx polarizability: 75.996 0.133 72.971 0.402 -0.981 46.205 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 --- -2.7856 -1.7876 -1.2380 0.0971 0.2241 0.4636 Low frequencies --- 37.8079 58.1940 93.1014 Diagonal vibrational polarizability: 10.9669095 10.2915640 10.0408317 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 -- 37.8078 58.1940 93.1014 Red. masses -- 3.0001 2.8475 2.5488 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1270 0.2032 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.16 0.06 0.00 -0.05 -0.01 -0.01 0.07 2 6 -0.05 0.02 0.14 0.03 0.01 0.04 0.00 0.03 0.04 3 6 0.00 -0.03 0.02 0.02 0.02 0.10 -0.04 0.05 0.03 4 6 0.07 -0.07 -0.12 0.03 0.05 0.15 -0.10 0.07 0.12 5 6 0.07 0.00 -0.17 0.03 -0.02 -0.07 -0.10 -0.04 -0.04 6 6 0.02 -0.05 -0.01 0.15 -0.04 -0.14 0.03 -0.09 -0.05 7 1 -0.05 0.22 0.16 -0.01 0.05 -0.09 0.00 0.10 0.08 8 1 0.11 -0.19 -0.12 0.17 0.17 0.21 0.00 0.22 0.17 9 1 0.13 -0.07 -0.29 0.09 -0.03 -0.13 -0.08 -0.08 -0.11 10 1 0.03 0.00 -0.04 0.15 -0.08 -0.31 0.03 -0.15 -0.17 11 6 -0.03 0.07 -0.12 -0.10 -0.01 0.01 -0.06 0.02 -0.07 12 6 -0.03 0.12 -0.02 -0.19 -0.01 -0.05 0.12 -0.01 0.00 13 6 -0.02 0.04 0.08 -0.09 0.00 -0.09 0.16 -0.07 0.06 14 6 -0.01 -0.06 0.10 0.05 0.00 0.02 0.04 0.01 -0.05 15 6 0.01 -0.06 0.02 0.03 0.01 0.08 -0.01 0.04 -0.05 16 6 0.00 -0.05 -0.08 0.01 0.00 0.03 -0.05 0.01 -0.07 17 1 -0.04 0.07 -0.20 -0.09 0.01 -0.05 -0.15 -0.08 -0.08 18 1 -0.03 0.17 0.01 -0.27 -0.02 0.04 0.21 0.09 -0.06 19 1 -0.03 0.09 0.15 -0.18 0.00 -0.09 0.35 -0.06 0.09 20 1 -0.02 -0.06 0.18 0.06 0.01 0.12 0.08 0.02 -0.15 21 1 0.00 -0.12 0.10 0.15 -0.04 -0.04 -0.05 0.04 0.00 22 1 -0.02 0.01 0.05 -0.05 0.02 -0.20 0.10 -0.21 0.18 23 1 -0.03 0.16 -0.03 -0.25 0.00 -0.15 0.16 -0.08 0.07 24 1 -0.04 0.12 -0.13 -0.13 -0.04 0.09 -0.09 0.14 -0.11 25 1 -0.12 -0.01 0.30 0.08 -0.03 -0.01 -0.03 -0.06 0.18 26 1 0.04 -0.20 0.03 0.31 -0.05 -0.08 0.16 -0.13 0.00 27 1 0.05 0.15 -0.20 -0.13 -0.02 -0.13 -0.22 -0.02 -0.09 28 1 0.09 -0.03 -0.19 -0.10 0.01 0.29 -0.23 0.03 0.27 29 1 0.02 -0.11 -0.10 0.04 -0.03 -0.02 -0.05 -0.01 -0.08 30 1 -0.09 0.04 0.23 0.03 0.00 0.03 0.04 0.03 0.00 4 5 6 A A A Frequencies -- 127.2106 155.4997 208.1832 Red. masses -- 2.1277 1.7246 2.5381 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8242 1.0263 1.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.07 -0.04 0.04 0.05 -0.06 0.00 -0.08 2 6 -0.05 -0.03 -0.02 -0.01 -0.02 -0.06 -0.13 0.01 0.20 3 6 -0.02 -0.04 0.01 -0.01 -0.02 -0.03 -0.05 -0.05 0.11 4 6 -0.01 0.01 0.11 -0.02 0.01 0.04 0.02 -0.06 0.02 5 6 -0.01 0.03 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.08 6 6 0.01 0.02 -0.03 -0.01 0.01 0.00 0.06 0.05 -0.09 7 1 -0.03 0.22 0.10 0.03 0.16 0.10 -0.26 -0.11 -0.22 8 1 0.08 0.14 0.15 0.02 0.09 0.06 -0.02 -0.17 0.00 9 1 0.06 0.02 -0.09 0.02 0.00 -0.07 0.01 0.08 0.21 10 1 0.02 0.04 -0.12 -0.01 0.01 -0.04 0.07 0.07 -0.23 11 6 0.12 -0.03 0.01 0.15 -0.02 0.03 0.07 0.01 -0.03 12 6 0.13 -0.04 0.00 -0.11 0.04 -0.02 0.03 0.01 -0.04 13 6 -0.10 0.08 -0.07 0.06 -0.05 0.04 0.04 -0.01 -0.01 14 6 -0.04 -0.03 -0.01 -0.02 0.00 -0.03 -0.06 0.03 -0.10 15 6 -0.01 -0.05 -0.03 0.00 -0.02 -0.04 -0.01 -0.03 0.00 16 6 0.04 -0.01 -0.01 0.03 0.00 0.01 0.06 0.04 -0.04 17 1 0.13 -0.02 0.06 0.32 0.15 0.11 0.10 0.03 -0.01 18 1 0.23 -0.16 -0.16 -0.33 0.06 0.24 0.01 0.01 -0.01 19 1 -0.36 0.04 -0.14 0.25 -0.02 0.09 0.16 -0.01 0.00 20 1 -0.06 -0.04 0.09 -0.03 -0.01 -0.11 -0.13 -0.03 -0.24 21 1 0.01 -0.09 -0.03 -0.08 0.06 0.00 -0.14 0.18 -0.07 22 1 -0.04 0.35 -0.14 0.01 -0.25 0.10 -0.01 -0.09 0.08 23 1 0.25 -0.03 0.17 -0.27 0.15 -0.29 0.02 0.04 -0.06 24 1 0.15 -0.05 -0.02 0.26 -0.24 0.02 0.08 -0.03 -0.02 25 1 -0.21 0.03 0.18 -0.16 0.01 0.15 0.10 0.03 -0.21 26 1 0.10 -0.03 0.01 0.02 -0.03 0.01 0.19 0.11 -0.05 27 1 -0.10 0.07 -0.07 -0.06 0.06 -0.05 0.06 -0.15 0.12 28 1 -0.06 -0.05 0.25 -0.05 -0.03 0.12 0.09 -0.04 -0.06 29 1 0.04 0.06 0.00 0.00 0.05 0.06 0.12 0.14 -0.07 30 1 -0.05 -0.07 -0.11 0.01 -0.06 -0.14 -0.23 0.05 0.38 7 8 9 A A A Frequencies -- 234.7489 254.5006 333.9720 Red. masses -- 2.2764 1.7767 2.9949 Frc consts -- 0.0739 0.0678 0.1968 IR Inten -- 0.4464 0.7055 3.2069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.01 0.04 0.07 0.12 -0.06 0.02 2 6 -0.03 0.12 0.11 0.02 0.02 -0.03 0.06 0.04 0.08 3 6 -0.02 0.10 0.00 0.01 0.02 -0.08 0.01 0.05 -0.09 4 6 -0.07 0.07 -0.04 -0.01 0.02 -0.08 0.05 0.11 0.01 5 6 -0.08 -0.01 -0.01 -0.02 -0.04 0.14 0.06 0.06 -0.01 6 6 -0.04 -0.03 -0.01 0.12 -0.02 -0.07 0.11 -0.01 0.09 7 1 -0.08 -0.19 -0.11 0.04 0.27 0.11 0.04 -0.23 -0.03 8 1 -0.10 0.06 -0.05 -0.16 -0.04 -0.14 0.10 0.27 0.05 9 1 -0.13 -0.02 0.02 -0.18 0.06 0.37 0.04 -0.02 -0.11 10 1 -0.04 -0.08 0.02 0.14 -0.07 -0.36 0.11 -0.02 0.12 11 6 0.14 -0.04 0.00 -0.01 -0.01 0.01 0.02 -0.06 -0.04 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.02 0.02 13 6 0.00 0.00 -0.03 -0.02 0.01 0.01 -0.11 -0.01 0.05 14 6 0.11 -0.09 0.08 -0.01 0.00 0.02 -0.20 0.04 -0.05 15 6 -0.01 0.00 -0.04 -0.01 0.01 -0.03 -0.03 -0.05 -0.08 16 6 -0.06 -0.04 -0.04 -0.05 -0.02 0.01 -0.10 -0.10 -0.04 17 1 0.27 0.08 0.13 0.00 0.00 0.02 0.09 0.00 0.02 18 1 -0.08 -0.05 0.06 -0.01 -0.01 0.01 0.01 -0.05 -0.02 19 1 -0.16 0.01 -0.02 -0.05 0.00 0.01 -0.02 -0.02 0.04 20 1 0.22 -0.01 0.29 0.00 0.01 0.05 -0.31 -0.04 -0.19 21 1 0.21 -0.32 0.05 -0.01 -0.04 0.02 -0.31 0.21 0.00 22 1 0.06 0.10 -0.15 -0.02 0.02 0.00 -0.15 -0.04 0.17 23 1 -0.04 0.06 -0.10 -0.01 0.00 0.02 0.04 0.04 0.08 24 1 0.26 -0.20 -0.08 0.01 -0.02 -0.02 0.10 -0.12 -0.12 25 1 0.22 -0.02 -0.13 -0.14 -0.02 0.25 0.25 -0.02 -0.11 26 1 -0.05 0.00 -0.02 0.40 0.00 0.02 0.09 0.00 0.08 27 1 -0.06 -0.05 0.01 0.10 -0.30 0.23 0.04 0.14 -0.04 28 1 -0.10 0.09 -0.06 0.07 0.04 -0.19 0.02 0.04 0.16 29 1 -0.12 -0.06 0.04 -0.09 -0.07 0.04 -0.16 -0.16 0.02 30 1 -0.02 0.18 0.25 0.04 0.02 -0.04 0.12 0.11 0.19 10 11 12 A A A Frequencies -- 415.1263 428.1604 456.3821 Red. masses -- 3.3924 2.7945 2.9500 Frc consts -- 0.3444 0.3018 0.3620 IR Inten -- 0.9455 11.1941 9.1545 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.01 0.06 -0.03 0.01 -0.07 -0.10 0.02 2 6 0.07 0.10 -0.03 0.06 -0.11 -0.06 -0.07 -0.02 -0.01 3 6 0.06 0.10 0.08 -0.11 0.04 0.21 -0.07 -0.02 -0.11 4 6 -0.08 0.02 -0.03 -0.02 -0.03 -0.02 0.07 0.07 -0.02 5 6 -0.11 -0.01 -0.01 0.00 0.10 -0.01 0.09 -0.01 0.01 6 6 -0.07 0.00 -0.05 0.10 0.03 0.05 0.06 -0.03 0.06 7 1 0.11 0.15 0.03 0.11 0.00 0.04 -0.10 -0.17 0.00 8 1 -0.16 -0.14 -0.08 -0.06 -0.45 -0.09 0.13 0.25 0.03 9 1 -0.12 0.02 0.03 0.04 0.03 -0.12 0.02 -0.04 0.01 10 1 -0.07 -0.09 -0.01 0.11 -0.02 -0.03 0.06 0.06 0.00 11 6 0.03 -0.13 -0.07 0.05 -0.02 -0.04 -0.02 -0.07 0.00 12 6 -0.02 -0.08 0.00 0.02 -0.03 -0.04 -0.03 -0.06 0.00 13 6 -0.10 -0.07 0.08 -0.02 -0.04 -0.01 -0.02 -0.05 0.06 14 6 -0.09 0.02 0.09 0.00 0.00 0.02 0.01 0.00 0.11 15 6 0.08 -0.08 0.08 -0.10 0.07 0.06 -0.09 0.07 -0.07 16 6 0.21 0.04 -0.09 -0.13 0.06 -0.09 0.09 0.23 -0.10 17 1 -0.03 -0.17 -0.17 0.16 0.06 0.15 -0.07 -0.12 0.02 18 1 0.00 -0.09 -0.02 0.04 -0.04 -0.06 -0.04 -0.05 0.03 19 1 -0.05 -0.08 0.07 -0.01 -0.04 0.00 -0.02 -0.06 0.05 20 1 -0.22 -0.07 -0.03 0.06 0.04 0.02 0.17 0.10 0.26 21 1 -0.13 0.22 0.08 0.03 -0.03 0.00 0.04 -0.24 0.12 22 1 -0.12 -0.11 0.13 -0.02 -0.05 0.00 -0.02 -0.08 0.04 23 1 0.04 0.01 0.06 0.05 0.00 -0.01 -0.02 -0.03 0.01 24 1 -0.06 -0.09 0.05 0.18 -0.17 -0.15 -0.08 -0.06 0.09 25 1 0.07 0.04 0.08 -0.06 0.00 -0.01 -0.04 -0.07 -0.05 26 1 -0.10 0.02 -0.07 0.18 0.04 0.07 0.11 -0.06 0.08 27 1 -0.10 -0.06 0.00 -0.04 0.21 -0.05 0.13 0.00 0.03 28 1 -0.09 0.13 -0.20 0.14 0.11 -0.36 0.05 -0.03 0.15 29 1 0.40 0.22 -0.27 -0.09 0.12 -0.10 0.25 0.52 -0.21 30 1 0.07 0.07 -0.09 0.16 -0.17 -0.29 -0.03 0.03 0.05 13 14 15 A A A Frequencies -- 488.6732 515.8933 550.5478 Red. masses -- 3.2224 3.7906 2.4984 Frc consts -- 0.4534 0.5944 0.4462 IR Inten -- 0.8890 0.2832 10.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.00 -0.01 -0.07 0.02 -0.07 -0.09 0.02 2 6 -0.07 0.12 -0.10 -0.02 0.04 -0.04 -0.06 0.06 -0.07 3 6 -0.01 0.11 0.12 -0.04 0.06 -0.04 -0.05 0.08 0.08 4 6 0.15 0.10 0.01 -0.02 0.10 -0.05 0.01 0.08 -0.02 5 6 0.16 -0.18 0.01 -0.04 0.06 0.00 0.00 0.03 0.00 6 6 -0.08 -0.09 -0.03 0.06 -0.02 0.06 0.05 -0.03 0.05 7 1 -0.03 0.05 0.05 -0.02 -0.17 0.01 -0.08 -0.21 0.00 8 1 0.25 0.08 0.06 -0.06 0.07 -0.07 -0.03 -0.12 -0.06 9 1 0.02 -0.10 0.20 -0.10 -0.02 -0.08 -0.04 -0.05 -0.09 10 1 -0.09 0.11 0.14 0.07 -0.05 -0.08 0.06 0.00 -0.10 11 6 0.04 0.01 -0.03 0.04 0.20 0.06 -0.03 -0.06 0.02 12 6 0.02 0.00 -0.05 0.04 0.04 -0.19 -0.01 0.03 0.14 13 6 -0.03 -0.03 -0.02 -0.04 -0.12 -0.05 0.10 0.11 -0.01 14 6 -0.02 0.03 -0.01 -0.05 -0.17 -0.02 0.01 -0.07 -0.09 15 6 -0.02 0.01 0.12 -0.08 -0.13 0.12 0.01 -0.09 -0.04 16 6 -0.08 -0.02 -0.03 0.12 0.02 0.15 0.07 -0.06 0.01 17 1 0.13 0.08 0.08 -0.03 0.14 -0.07 -0.13 -0.13 -0.15 18 1 0.07 -0.03 -0.11 0.19 0.00 -0.36 -0.19 0.08 0.35 19 1 0.02 -0.02 0.00 0.12 -0.01 0.13 -0.11 0.07 -0.09 20 1 -0.06 0.00 -0.11 -0.05 -0.17 -0.02 -0.08 -0.12 -0.15 21 1 -0.01 0.17 -0.04 0.02 -0.14 -0.06 -0.09 0.01 -0.04 22 1 -0.05 -0.07 0.02 -0.09 -0.31 0.04 0.15 0.35 -0.10 23 1 0.07 0.01 0.01 0.13 -0.04 -0.05 -0.16 0.04 -0.07 24 1 0.14 -0.09 -0.12 -0.09 0.25 0.23 -0.12 0.11 0.04 25 1 -0.10 -0.10 0.14 0.04 -0.04 -0.05 0.00 -0.06 -0.06 26 1 -0.27 -0.15 -0.08 0.20 -0.02 0.10 0.19 -0.06 0.10 27 1 0.27 -0.38 0.11 -0.03 0.13 -0.02 -0.01 0.10 -0.02 28 1 0.01 0.16 0.01 0.01 0.10 -0.09 0.06 0.17 -0.21 29 1 -0.09 -0.09 -0.02 0.09 0.04 0.18 0.17 0.09 -0.07 30 1 -0.01 0.07 -0.23 0.06 0.06 -0.06 0.05 0.01 -0.26 16 17 18 A A A Frequencies -- 626.3819 654.6128 771.9382 Red. masses -- 2.2702 2.6595 1.4317 Frc consts -- 0.5248 0.6714 0.5027 IR Inten -- 11.0382 14.7440 27.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 2 6 0.08 -0.07 0.06 0.01 -0.02 -0.01 0.00 0.00 -0.01 3 6 -0.08 0.02 0.04 0.02 -0.04 -0.12 0.00 0.00 -0.01 4 6 0.02 0.04 -0.01 -0.02 0.00 -0.05 0.00 0.01 -0.02 5 6 0.04 -0.04 -0.02 -0.03 0.03 0.00 -0.01 0.01 0.00 6 6 -0.02 0.01 -0.07 0.01 0.01 0.02 0.00 0.00 0.01 7 1 0.18 0.31 0.04 0.06 0.04 0.04 0.03 0.02 0.02 8 1 0.11 0.07 0.03 -0.01 0.28 0.00 0.01 0.06 0.00 9 1 -0.06 0.07 0.20 -0.07 0.02 0.01 -0.03 0.00 0.00 10 1 -0.05 0.00 0.30 0.01 -0.03 -0.02 0.00 -0.02 -0.01 11 6 -0.02 0.02 0.04 0.01 -0.02 -0.05 -0.06 -0.05 0.01 12 6 0.01 0.02 0.03 0.03 -0.01 0.04 -0.08 0.06 0.05 13 6 0.04 0.01 -0.01 0.07 0.00 -0.02 0.00 0.09 -0.03 14 6 -0.05 -0.14 -0.07 0.04 -0.05 -0.01 0.03 -0.03 -0.06 15 6 -0.12 -0.05 -0.06 -0.08 -0.02 0.30 0.00 -0.04 0.05 16 6 0.00 0.04 0.01 -0.04 0.06 -0.08 0.00 -0.02 -0.01 17 1 -0.08 -0.03 -0.01 0.04 -0.01 0.05 0.22 0.19 0.10 18 1 -0.08 0.05 0.13 -0.10 0.06 0.20 0.22 -0.01 -0.27 19 1 -0.05 0.03 0.01 -0.23 -0.03 -0.09 0.37 0.13 0.06 20 1 0.01 -0.09 -0.01 -0.11 -0.15 -0.33 0.01 -0.03 0.11 21 1 -0.11 -0.27 -0.01 0.00 0.33 -0.05 0.13 -0.12 -0.10 22 1 0.05 0.13 -0.02 0.15 0.30 -0.17 -0.05 -0.21 0.08 23 1 -0.08 0.00 -0.08 -0.09 0.00 -0.13 0.17 -0.12 0.44 24 1 -0.07 0.11 0.06 0.09 -0.05 -0.16 0.13 -0.34 -0.04 25 1 -0.01 0.02 0.15 -0.05 0.00 0.03 -0.03 -0.01 0.02 26 1 -0.36 0.03 -0.16 0.06 0.03 0.03 0.02 0.01 0.01 27 1 0.13 -0.26 0.07 0.01 0.03 0.01 0.01 0.01 0.01 28 1 -0.03 0.02 0.06 -0.05 -0.12 0.19 -0.01 -0.02 0.03 29 1 0.10 0.31 -0.05 0.02 -0.01 -0.15 0.19 0.17 -0.19 30 1 0.09 -0.03 0.12 -0.08 0.08 0.28 -0.03 0.03 0.09 19 20 21 A A A Frequencies -- 795.1857 807.3032 819.6510 Red. masses -- 1.3043 1.6706 1.7083 Frc consts -- 0.4859 0.6415 0.6762 IR Inten -- 17.1767 19.6213 22.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.09 -0.02 -0.06 -0.01 -0.02 -0.07 -0.02 2 6 0.02 -0.02 0.05 0.00 -0.08 0.01 -0.01 -0.07 0.02 3 6 -0.01 -0.01 0.01 -0.05 -0.01 0.05 -0.05 -0.01 0.03 4 6 0.00 -0.02 -0.05 -0.02 0.06 -0.08 -0.02 0.06 -0.04 5 6 -0.01 0.00 -0.07 -0.03 0.07 -0.06 -0.02 0.06 -0.04 6 6 -0.03 0.03 0.00 0.02 0.02 0.01 0.03 0.01 -0.01 7 1 -0.15 -0.35 -0.06 0.02 0.06 0.03 0.00 0.12 0.01 8 1 0.17 0.13 0.05 0.13 0.20 0.02 0.05 0.09 0.00 9 1 -0.14 0.12 0.20 -0.26 0.14 0.20 -0.20 0.11 0.15 10 1 -0.02 0.00 -0.16 0.01 0.01 0.11 0.02 0.03 0.18 11 6 -0.01 0.01 0.00 0.06 -0.05 -0.01 -0.03 0.04 -0.01 12 6 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.06 0.00 -0.03 13 6 0.01 0.00 0.00 -0.03 0.05 -0.04 0.02 -0.05 0.05 14 6 0.01 -0.01 0.00 0.00 0.07 -0.01 0.08 0.02 0.07 15 6 0.00 0.00 0.01 0.02 0.00 0.05 0.06 0.00 -0.07 16 6 0.00 0.00 0.00 0.04 -0.03 -0.01 0.03 -0.04 0.04 17 1 0.03 0.04 0.03 -0.14 -0.22 -0.17 0.16 0.20 0.00 18 1 0.02 0.02 -0.02 -0.09 -0.10 0.11 0.15 0.06 -0.21 19 1 -0.03 0.00 0.00 0.29 0.04 -0.03 -0.30 -0.05 0.01 20 1 0.00 -0.02 -0.04 0.03 0.10 0.25 -0.04 -0.07 -0.33 21 1 -0.02 0.03 0.01 0.22 -0.07 -0.11 -0.16 0.36 0.15 22 1 0.02 0.03 -0.03 -0.11 -0.19 0.14 0.13 0.14 -0.21 23 1 0.01 -0.02 0.03 -0.02 0.09 -0.08 0.07 -0.08 0.17 24 1 0.03 -0.05 -0.02 -0.09 0.19 0.02 0.05 -0.19 0.06 25 1 0.29 0.17 -0.28 -0.18 -0.05 0.06 -0.20 -0.09 0.11 26 1 0.12 -0.11 0.07 -0.06 0.01 -0.01 -0.13 0.01 -0.05 27 1 0.17 -0.23 0.07 0.16 -0.16 0.08 0.09 -0.12 0.05 28 1 -0.16 -0.07 0.15 -0.11 -0.01 0.10 -0.03 0.03 0.03 29 1 0.02 0.02 -0.02 -0.12 -0.29 0.12 0.07 -0.01 -0.01 30 1 0.16 -0.21 -0.49 -0.02 -0.03 0.12 -0.01 -0.03 0.09 22 23 24 A A A Frequencies -- 868.1093 890.5057 902.3027 Red. masses -- 1.5368 2.7151 1.6634 Frc consts -- 0.6824 1.2686 0.7979 IR Inten -- 29.6240 18.1330 46.7902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.02 0.00 -0.01 -0.03 0.00 2 6 0.04 -0.01 -0.09 0.02 -0.01 -0.02 -0.03 0.02 0.03 3 6 0.00 0.03 0.09 -0.01 0.01 0.02 0.03 -0.02 -0.03 4 6 0.02 -0.05 -0.06 0.01 -0.01 0.00 -0.02 -0.01 0.00 5 6 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.00 6 6 -0.08 0.02 0.06 -0.04 0.00 0.01 0.06 0.00 -0.02 7 1 0.19 -0.05 0.10 0.06 -0.03 0.03 -0.08 0.05 -0.04 8 1 0.23 0.17 0.06 0.06 -0.01 0.02 -0.07 0.02 -0.02 9 1 -0.03 -0.01 0.01 0.03 -0.03 -0.03 -0.04 0.04 0.03 10 1 -0.04 -0.08 -0.35 -0.02 -0.02 -0.14 0.03 0.03 0.20 11 6 0.00 0.02 0.01 0.07 0.11 -0.07 0.02 0.08 -0.03 12 6 0.02 0.00 -0.02 -0.10 -0.01 0.22 0.04 0.00 0.07 13 6 -0.01 -0.02 0.01 -0.10 -0.14 0.06 -0.07 -0.09 0.00 14 6 -0.02 0.01 0.00 0.05 -0.03 -0.15 0.02 0.05 -0.04 15 6 0.02 0.00 -0.05 -0.03 0.03 -0.01 0.03 -0.01 0.02 16 6 -0.05 -0.05 0.04 0.08 0.07 -0.05 -0.07 -0.09 0.06 17 1 -0.01 0.01 0.04 0.07 0.13 -0.29 0.00 0.05 0.02 18 1 -0.03 0.01 0.03 0.08 0.02 0.00 -0.06 0.02 0.15 19 1 -0.07 -0.02 0.01 -0.17 -0.24 -0.16 -0.04 -0.14 -0.11 20 1 0.02 0.03 0.02 0.24 0.09 -0.11 0.11 0.12 0.11 21 1 -0.04 -0.03 0.03 0.09 -0.17 -0.13 0.20 -0.03 -0.13 22 1 0.00 0.03 0.00 -0.02 0.03 -0.04 -0.07 -0.03 0.05 23 1 -0.03 0.03 -0.10 0.10 0.10 0.40 -0.03 0.12 -0.08 24 1 0.01 0.05 -0.03 0.00 0.11 0.00 0.09 0.17 -0.23 25 1 -0.09 0.05 -0.05 0.00 0.04 -0.04 -0.02 -0.06 0.06 26 1 0.32 0.04 0.16 0.11 0.01 0.05 -0.14 0.01 -0.07 27 1 0.16 0.06 0.05 0.03 0.03 0.00 -0.04 -0.03 0.00 28 1 -0.18 -0.10 0.19 -0.03 0.01 0.00 0.01 -0.03 0.01 29 1 0.19 0.27 -0.15 -0.24 -0.33 0.21 0.42 0.45 -0.38 30 1 -0.15 0.17 0.47 -0.04 0.05 0.15 0.06 -0.06 -0.21 25 26 27 A A A Frequencies -- 928.7121 933.5648 939.8725 Red. masses -- 1.6115 1.8413 2.1113 Frc consts -- 0.8189 0.9455 1.0988 IR Inten -- 14.8600 2.0481 11.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.03 0.00 -0.08 -0.01 0.03 0.07 2 6 -0.01 0.03 -0.02 -0.07 0.10 0.03 -0.03 0.08 -0.14 3 6 0.03 0.00 0.02 -0.01 0.03 0.05 0.03 0.02 0.02 4 6 -0.01 -0.01 0.00 -0.04 -0.13 -0.11 -0.09 -0.12 0.05 5 6 -0.01 0.03 -0.03 0.00 -0.04 0.06 0.02 0.02 -0.08 6 6 0.03 0.00 0.01 0.09 0.01 0.06 0.16 0.01 0.02 7 1 0.01 0.00 0.01 0.01 0.28 -0.05 -0.01 -0.23 0.04 8 1 0.03 -0.04 0.02 0.16 0.27 0.04 -0.03 -0.18 0.05 9 1 -0.07 0.08 0.09 0.00 -0.17 -0.15 -0.03 0.20 0.23 10 1 0.02 0.00 0.08 0.07 -0.06 0.19 0.12 0.18 0.39 11 6 -0.09 0.05 -0.04 0.01 -0.01 0.01 0.02 -0.02 0.02 12 6 0.03 -0.06 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.00 13 6 0.08 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 14 6 -0.13 0.03 -0.02 0.00 -0.02 0.00 0.02 -0.04 -0.01 15 6 0.02 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 -0.02 16 6 0.07 0.02 0.01 0.01 0.02 -0.01 -0.02 0.02 -0.02 17 1 0.20 0.27 0.19 -0.01 -0.01 -0.03 -0.05 -0.07 -0.03 18 1 0.01 0.21 0.12 0.01 -0.01 -0.03 0.00 -0.05 -0.04 19 1 -0.08 -0.13 -0.16 -0.01 0.02 0.02 -0.01 0.04 0.07 20 1 0.08 0.16 0.29 0.00 -0.02 -0.03 -0.01 -0.05 -0.08 21 1 -0.03 -0.38 0.00 -0.04 -0.02 0.02 -0.04 0.01 0.02 22 1 0.03 0.26 0.13 0.01 0.00 -0.01 -0.01 -0.04 -0.03 23 1 -0.10 -0.22 -0.14 0.02 0.00 0.04 0.03 0.05 0.05 24 1 0.13 -0.33 -0.07 -0.02 -0.01 0.05 -0.04 0.07 0.04 25 1 -0.03 -0.04 0.04 -0.09 -0.08 0.15 0.07 0.09 -0.13 26 1 -0.03 -0.02 -0.01 -0.01 0.26 -0.02 -0.19 -0.24 -0.04 27 1 0.03 -0.07 0.02 0.10 0.26 0.03 -0.02 -0.32 0.01 28 1 -0.06 0.00 0.01 -0.31 -0.24 0.32 -0.14 -0.11 0.08 29 1 0.00 -0.29 0.00 -0.08 -0.07 0.08 -0.06 0.05 0.05 30 1 -0.03 0.04 0.04 0.07 -0.06 -0.42 -0.18 0.22 0.33 28 29 30 A A A Frequencies -- 971.3841 1012.1279 1019.0392 Red. masses -- 2.2427 2.6163 1.6440 Frc consts -- 1.2468 1.5791 1.0059 IR Inten -- 17.8014 1.3570 1.9836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 2 6 0.00 -0.10 -0.03 0.00 0.02 -0.01 0.01 -0.02 0.00 3 6 -0.06 -0.02 0.02 -0.04 0.03 0.00 0.01 0.00 0.02 4 6 -0.04 0.10 -0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.01 5 6 0.02 -0.16 0.04 0.02 0.01 0.00 0.00 -0.02 0.00 6 6 0.11 0.00 0.05 -0.02 0.01 -0.01 0.01 0.01 0.01 7 1 -0.12 -0.07 -0.08 0.05 -0.01 0.03 -0.02 0.01 -0.01 8 1 -0.12 0.14 -0.07 0.02 -0.01 0.02 0.00 0.02 0.00 9 1 -0.13 -0.43 -0.29 0.12 0.07 0.03 -0.08 -0.07 -0.03 10 1 0.07 0.11 0.20 -0.01 0.02 -0.04 0.01 0.05 0.01 11 6 0.00 0.02 -0.03 0.06 0.16 -0.04 -0.10 0.03 0.03 12 6 0.00 -0.03 0.00 -0.06 -0.14 0.13 0.07 0.02 0.04 13 6 0.03 0.00 -0.01 0.08 0.04 -0.16 -0.10 -0.01 -0.01 14 6 0.00 0.06 0.03 -0.04 -0.01 0.17 0.05 -0.09 -0.01 15 6 0.00 -0.02 0.01 -0.01 -0.03 -0.05 0.05 0.01 -0.07 16 6 0.02 -0.04 0.03 -0.01 0.00 -0.04 0.05 0.07 -0.03 17 1 0.06 0.07 -0.09 0.03 0.12 -0.12 -0.03 0.01 0.54 18 1 0.02 0.03 0.00 -0.01 -0.12 0.04 -0.10 0.02 0.21 19 1 0.02 -0.05 -0.09 0.31 -0.08 -0.27 0.04 0.06 0.12 20 1 0.02 0.07 0.08 -0.42 -0.25 0.13 -0.27 -0.26 -0.02 21 1 0.05 0.03 0.00 0.07 0.28 0.01 0.21 0.24 -0.16 22 1 0.02 0.03 0.00 -0.01 -0.18 -0.02 -0.13 -0.14 0.10 23 1 -0.01 -0.06 -0.01 -0.10 -0.39 0.09 -0.05 0.05 -0.13 24 1 0.00 -0.05 0.03 0.03 0.15 -0.05 0.18 -0.03 -0.36 25 1 -0.02 0.32 -0.35 0.04 -0.03 0.04 -0.08 0.03 -0.04 26 1 -0.09 -0.03 -0.02 0.02 -0.01 0.01 0.00 0.01 0.01 27 1 -0.10 0.10 -0.05 0.00 -0.01 0.00 0.02 0.01 0.00 28 1 -0.15 0.16 -0.11 0.03 -0.07 0.05 -0.04 0.04 -0.01 29 1 0.08 -0.03 -0.05 -0.01 0.08 -0.02 -0.05 -0.19 0.03 30 1 -0.24 -0.10 0.18 0.07 0.06 0.02 -0.04 -0.02 0.04 31 32 33 A A A Frequencies -- 1030.8678 1059.7805 1066.6823 Red. masses -- 1.8252 1.3304 1.4705 Frc consts -- 1.1428 0.8804 0.9858 IR Inten -- 16.6152 3.3169 1.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.04 0.01 0.02 0.05 0.02 0.00 -0.08 2 6 0.10 -0.03 0.04 -0.01 -0.01 -0.05 -0.02 0.03 0.06 3 6 -0.02 0.08 -0.01 -0.06 0.01 0.03 0.02 -0.01 -0.06 4 6 -0.10 -0.03 -0.04 0.03 -0.02 -0.03 -0.04 0.00 0.07 5 6 0.08 -0.06 0.03 -0.01 0.04 0.05 0.02 -0.04 -0.08 6 6 -0.02 0.10 -0.06 -0.01 -0.04 -0.05 0.00 0.03 0.09 7 1 -0.02 -0.07 0.03 -0.11 -0.05 -0.05 0.24 0.08 0.10 8 1 -0.18 0.18 -0.06 -0.04 0.15 -0.03 0.08 -0.26 0.06 9 1 0.40 0.07 -0.04 0.12 0.05 -0.01 -0.14 -0.03 0.05 10 1 0.01 0.62 -0.12 -0.02 -0.17 0.06 0.01 0.08 -0.09 11 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.00 12 6 0.01 0.01 -0.01 0.04 0.01 -0.02 0.02 0.02 -0.01 13 6 0.00 -0.01 0.01 -0.01 -0.02 0.04 0.01 -0.03 0.02 14 6 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 -0.01 15 6 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 16 6 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 17 1 0.04 0.04 -0.06 0.12 0.16 -0.22 0.09 0.11 -0.24 18 1 0.01 0.05 0.01 0.02 0.15 0.07 0.03 0.12 0.03 19 1 -0.03 0.00 0.02 -0.05 -0.05 -0.02 -0.05 -0.03 0.00 20 1 -0.01 -0.01 0.04 -0.23 -0.11 0.20 -0.20 -0.10 0.17 21 1 0.06 -0.01 -0.05 0.38 0.23 -0.26 0.32 0.17 -0.22 22 1 0.00 0.04 0.03 -0.02 0.10 0.10 0.01 0.08 0.06 23 1 0.00 0.02 -0.02 0.00 0.04 -0.08 0.00 -0.02 -0.03 24 1 -0.02 -0.07 0.06 -0.12 -0.21 0.31 -0.12 -0.13 0.29 25 1 -0.15 -0.02 -0.01 0.25 -0.04 0.05 -0.28 0.07 -0.06 26 1 -0.03 -0.09 -0.02 -0.09 0.02 -0.07 0.16 -0.04 0.12 27 1 -0.18 0.01 -0.08 -0.08 0.08 -0.01 0.16 -0.14 0.03 28 1 -0.23 0.00 0.03 0.21 -0.18 0.13 -0.15 0.16 -0.14 29 1 0.03 -0.02 -0.01 -0.07 0.06 0.09 -0.06 0.14 0.06 30 1 0.33 0.10 0.07 -0.01 0.04 0.06 0.00 -0.04 -0.11 34 35 36 A A A Frequencies -- 1089.6180 1106.4622 1110.0410 Red. masses -- 2.3022 1.4154 2.2374 Frc consts -- 1.6104 1.0210 1.6243 IR Inten -- 5.6323 1.9719 0.7360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.07 0.03 -0.04 -0.02 -0.01 -0.01 2 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 0.02 0.00 0.01 3 6 0.03 -0.01 0.02 -0.09 0.01 0.00 0.06 -0.01 0.03 4 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 5 6 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 6 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 7 1 -0.15 0.01 -0.07 0.44 -0.10 0.23 -0.04 0.00 -0.02 8 1 0.04 0.02 0.01 -0.23 0.16 -0.08 -0.08 0.08 -0.03 9 1 -0.06 -0.04 -0.03 0.25 0.14 0.07 -0.13 -0.06 -0.02 10 1 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 0.13 -0.01 11 6 0.04 -0.09 0.08 0.00 -0.03 -0.01 0.08 0.07 -0.02 12 6 -0.05 0.18 0.03 -0.02 0.02 -0.02 -0.13 -0.13 -0.08 13 6 0.09 -0.15 -0.08 0.01 -0.01 0.01 0.05 0.07 0.18 14 6 -0.13 0.02 0.04 0.01 0.06 0.01 0.01 -0.01 -0.11 15 6 0.03 0.03 -0.01 -0.03 -0.04 -0.01 0.02 0.00 0.01 16 6 0.00 0.00 -0.05 0.05 -0.01 0.04 -0.04 0.01 -0.01 17 1 -0.08 -0.17 0.06 -0.06 -0.11 0.16 -0.25 -0.31 0.34 18 1 0.13 0.21 -0.14 0.04 0.07 -0.05 0.06 0.03 -0.19 19 1 -0.27 0.02 0.14 -0.04 -0.03 -0.03 -0.12 -0.02 0.03 20 1 -0.13 0.01 0.19 0.04 0.07 0.04 -0.38 -0.19 0.41 21 1 0.30 0.02 -0.24 0.09 0.05 -0.04 0.14 -0.04 -0.15 22 1 0.14 0.04 -0.20 0.05 0.00 -0.09 0.12 0.14 -0.05 23 1 -0.01 -0.33 0.20 0.01 0.00 0.03 0.02 -0.05 0.11 24 1 0.08 0.32 -0.29 0.11 0.09 -0.27 0.02 0.18 -0.06 25 1 0.07 -0.04 0.04 -0.18 0.13 -0.13 -0.03 -0.01 0.00 26 1 -0.05 0.06 -0.04 0.07 -0.26 0.07 -0.02 -0.07 0.00 27 1 0.01 0.07 0.01 -0.20 -0.17 -0.06 0.00 0.02 0.00 28 1 -0.05 0.03 -0.01 0.27 -0.18 0.09 0.06 -0.03 0.02 29 1 -0.06 0.05 0.06 0.03 -0.10 0.03 -0.03 0.10 0.01 30 1 -0.02 0.00 0.05 -0.02 -0.01 -0.11 -0.05 -0.04 -0.01 37 38 39 A A A Frequencies -- 1116.5908 1126.8869 1154.2523 Red. masses -- 1.5063 1.2741 1.1543 Frc consts -- 1.1065 0.9532 0.9061 IR Inten -- 5.2499 3.2879 0.1119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.03 0.03 -0.04 -0.01 0.00 0.00 2 6 0.02 0.01 0.03 0.00 0.00 -0.02 0.01 0.00 0.00 3 6 0.09 -0.02 0.07 -0.04 0.00 -0.01 0.01 0.00 0.00 4 6 0.03 0.02 -0.03 -0.08 -0.01 0.03 0.01 0.00 0.00 5 6 -0.03 0.03 0.00 0.06 0.03 -0.01 -0.01 0.00 0.00 6 6 0.01 -0.04 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 7 1 0.14 -0.07 0.07 -0.10 0.18 -0.12 -0.01 -0.01 0.00 8 1 -0.34 0.30 -0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 9 1 -0.20 -0.06 -0.02 -0.29 -0.15 -0.04 -0.04 -0.02 -0.01 10 1 0.01 0.27 -0.01 0.00 0.44 -0.15 0.00 0.01 0.00 11 6 0.00 0.02 0.03 -0.01 -0.02 -0.01 0.03 -0.03 0.01 12 6 0.02 0.02 0.03 0.00 0.01 0.00 -0.02 0.02 -0.03 13 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.06 0.02 0.01 14 6 -0.03 -0.06 0.00 0.01 0.03 0.01 0.06 -0.02 0.01 15 6 0.05 0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 16 6 -0.04 0.01 -0.06 0.02 -0.01 0.03 0.00 -0.01 -0.01 17 1 0.08 0.12 -0.16 0.00 -0.01 0.02 -0.04 -0.09 0.02 18 1 -0.04 -0.05 0.05 0.01 0.02 -0.01 0.12 0.50 0.02 19 1 0.00 0.04 0.05 0.02 -0.03 -0.04 0.17 -0.19 -0.33 20 1 -0.03 -0.05 -0.07 0.04 0.04 -0.02 0.09 0.00 -0.12 21 1 -0.13 -0.13 0.07 0.02 0.02 0.00 -0.09 0.04 0.09 22 1 -0.05 -0.02 0.08 0.01 0.00 -0.02 -0.18 0.21 0.38 23 1 -0.02 -0.07 -0.01 0.01 0.04 0.00 -0.11 -0.42 -0.02 24 1 -0.11 -0.04 0.25 0.04 0.00 -0.10 0.02 0.10 -0.08 25 1 -0.18 0.05 -0.07 0.41 -0.20 0.23 -0.03 0.01 -0.01 26 1 -0.04 -0.35 0.04 0.06 -0.31 0.09 -0.01 0.02 -0.01 27 1 -0.12 -0.02 -0.03 0.34 0.14 0.09 0.01 0.01 0.00 28 1 0.31 -0.19 0.12 0.14 -0.11 0.06 0.01 -0.01 0.01 29 1 -0.04 0.07 -0.03 0.02 -0.03 0.02 -0.09 0.16 0.14 30 1 -0.17 -0.14 -0.11 -0.05 -0.01 0.01 0.02 0.01 0.00 40 41 42 A A A Frequencies -- 1158.3891 1166.2128 1177.6100 Red. masses -- 1.1461 1.1799 1.3706 Frc consts -- 0.9061 0.9455 1.1199 IR Inten -- 0.5255 1.2243 0.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 0.01 -0.04 0.01 0.00 0.01 2 6 -0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.02 0.01 3 6 -0.01 0.00 -0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 4 6 -0.01 0.00 0.00 0.00 0.04 -0.05 0.06 0.00 -0.03 5 6 0.01 0.00 0.00 0.00 0.01 0.02 -0.08 0.04 0.09 6 6 0.00 0.00 0.01 -0.01 -0.02 0.06 0.01 -0.02 -0.08 7 1 -0.01 0.02 -0.01 -0.09 0.15 -0.10 0.31 -0.18 0.20 8 1 -0.01 0.00 0.00 0.10 0.05 0.00 0.51 -0.23 0.13 9 1 0.06 0.04 0.02 0.38 0.25 0.12 -0.16 -0.12 -0.07 10 1 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.01 0.38 0.01 11 6 0.03 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 12 6 0.03 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 13 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 15 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 16 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.04 17 1 0.04 0.03 -0.13 -0.01 -0.01 0.06 0.01 0.01 -0.07 18 1 0.05 0.28 0.13 -0.01 -0.02 -0.01 0.02 0.04 0.01 19 1 -0.14 0.33 0.49 0.02 -0.05 -0.07 0.01 0.03 0.03 20 1 0.12 0.09 -0.05 0.00 -0.02 0.00 0.01 0.01 0.01 21 1 0.02 0.01 -0.03 0.00 0.02 0.00 0.02 0.05 -0.01 22 1 0.03 -0.25 -0.25 -0.02 0.05 0.07 0.02 -0.05 -0.08 23 1 -0.16 -0.54 -0.10 0.01 0.01 0.01 0.00 0.06 -0.02 24 1 0.01 0.01 0.01 -0.03 0.01 0.06 0.04 -0.03 -0.12 25 1 0.05 -0.02 0.03 0.26 -0.17 0.21 0.00 0.02 -0.03 26 1 0.02 -0.02 0.02 0.09 -0.22 0.12 -0.12 -0.28 -0.06 27 1 -0.01 -0.01 0.00 -0.34 -0.15 -0.08 -0.17 0.16 0.01 28 1 -0.03 0.02 -0.01 -0.33 0.21 -0.11 -0.18 0.07 0.00 29 1 0.03 -0.03 -0.04 -0.01 0.00 -0.02 -0.09 0.14 0.17 30 1 -0.03 -0.01 -0.01 -0.34 -0.18 -0.05 -0.03 -0.01 -0.02 43 44 45 A A A Frequencies -- 1183.7563 1198.6104 1213.1302 Red. masses -- 1.5530 1.4275 1.5097 Frc consts -- 1.2822 1.2084 1.3090 IR Inten -- 0.8265 1.0914 1.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.01 0.04 0.03 -0.05 0.05 2 6 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.01 -0.03 0.04 -0.04 0.02 0.01 -0.04 0.03 4 6 -0.02 0.00 0.00 -0.10 0.03 0.00 0.04 0.02 0.00 5 6 0.01 0.02 0.03 0.10 0.03 0.01 -0.04 -0.07 -0.06 6 6 0.00 -0.01 -0.05 -0.01 -0.03 -0.08 0.01 0.11 0.01 7 1 0.22 -0.12 0.15 0.35 -0.28 0.26 0.21 -0.04 0.17 8 1 0.16 -0.10 0.05 -0.22 0.14 -0.04 -0.14 0.05 -0.06 9 1 -0.04 -0.06 -0.04 0.12 0.05 0.00 -0.22 -0.13 -0.05 10 1 0.00 0.07 -0.01 -0.01 -0.16 0.01 0.01 0.27 -0.05 11 6 0.03 0.06 0.12 0.00 -0.01 -0.02 -0.02 0.01 0.02 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 13 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.01 0.02 0.00 0.00 -0.02 0.00 0.02 0.05 -0.01 15 6 0.01 -0.03 0.00 0.01 0.03 0.00 -0.02 -0.06 0.00 16 6 -0.01 -0.04 -0.13 -0.01 0.01 0.02 0.00 -0.01 -0.05 17 1 -0.05 -0.05 0.29 0.01 0.01 -0.07 0.02 0.04 0.11 18 1 -0.05 -0.11 -0.01 0.01 0.02 0.00 0.00 0.02 0.04 19 1 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.05 -0.07 20 1 0.12 0.07 -0.07 -0.06 -0.05 0.01 -0.03 0.03 0.09 21 1 0.08 0.04 -0.04 -0.04 -0.04 0.02 -0.08 -0.02 0.06 22 1 -0.04 0.11 0.13 -0.01 0.00 0.02 0.06 -0.13 -0.20 23 1 -0.03 -0.18 0.02 0.01 0.03 0.00 0.00 0.01 -0.02 24 1 -0.14 0.04 0.39 0.02 0.00 -0.07 -0.04 0.00 0.07 25 1 0.05 0.02 -0.03 0.09 -0.04 0.03 0.33 -0.17 0.18 26 1 -0.04 -0.03 -0.05 -0.03 0.23 -0.11 0.06 0.49 -0.04 27 1 0.10 0.13 0.04 0.35 0.23 0.07 -0.23 -0.20 -0.10 28 1 -0.06 0.02 -0.01 -0.23 0.16 -0.10 0.12 -0.05 0.02 29 1 0.21 -0.39 -0.44 -0.04 0.10 0.08 -0.12 0.12 0.13 30 1 0.02 0.02 -0.01 -0.39 -0.20 -0.06 -0.11 -0.04 -0.02 46 47 48 A A A Frequencies -- 1218.8494 1223.2082 1231.6061 Red. masses -- 1.3061 1.2085 1.3971 Frc consts -- 1.1432 1.0654 1.2486 IR Inten -- 3.6383 4.7046 1.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.03 -0.01 -0.01 4 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 5 6 0.01 0.01 0.01 0.01 0.02 0.02 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 7 1 -0.02 0.02 -0.02 -0.11 0.01 -0.08 0.09 0.00 0.06 8 1 0.09 -0.02 0.04 -0.02 0.03 0.00 0.16 -0.07 0.05 9 1 0.04 0.01 0.00 0.08 0.05 0.02 -0.04 -0.04 -0.02 10 1 0.00 -0.03 0.01 -0.01 -0.10 0.01 0.00 0.07 -0.01 11 6 -0.03 -0.03 0.09 0.00 0.01 -0.01 0.05 -0.04 -0.04 12 6 0.03 0.03 -0.02 0.03 0.03 0.03 0.00 0.01 0.02 13 6 -0.02 -0.01 0.05 -0.02 -0.02 -0.03 -0.01 -0.02 -0.04 14 6 0.07 0.04 -0.06 0.02 0.06 -0.01 0.01 -0.04 -0.01 15 6 0.00 0.00 0.02 -0.01 -0.06 0.01 0.02 0.10 0.00 16 6 0.01 0.00 -0.03 0.00 -0.02 -0.04 -0.03 0.04 0.10 17 1 0.22 0.28 -0.32 -0.07 -0.10 0.32 -0.06 -0.13 -0.07 18 1 -0.07 -0.26 -0.03 0.09 0.35 0.09 0.15 0.39 0.01 19 1 -0.03 -0.11 -0.14 0.05 -0.10 -0.16 0.02 -0.03 -0.07 20 1 -0.30 -0.14 0.36 -0.13 -0.03 0.16 -0.31 -0.20 0.11 21 1 -0.33 -0.05 0.21 -0.21 -0.08 0.15 -0.20 -0.11 0.13 22 1 0.04 -0.08 -0.09 0.11 -0.27 -0.41 -0.01 -0.08 -0.06 23 1 -0.07 -0.21 -0.08 0.04 0.15 0.00 0.02 0.11 0.00 24 1 0.06 0.26 -0.27 -0.11 -0.12 0.29 -0.01 -0.08 0.10 25 1 -0.03 0.02 -0.03 -0.15 0.06 -0.06 0.12 -0.04 0.03 26 1 0.00 -0.07 0.01 -0.03 -0.19 0.01 0.03 0.15 -0.01 27 1 0.02 0.02 0.01 0.14 0.11 0.04 -0.16 -0.11 -0.04 28 1 0.00 0.01 -0.03 -0.09 0.05 -0.02 0.12 -0.05 0.01 29 1 0.01 -0.06 -0.04 -0.10 0.12 0.10 0.27 -0.38 -0.36 30 1 0.04 0.02 0.01 0.04 0.01 0.01 -0.03 -0.01 -0.01 49 50 51 A A A Frequencies -- 1260.6972 1266.0068 1268.3510 Red. masses -- 1.7383 1.1277 1.1785 Frc consts -- 1.6278 1.0649 1.1170 IR Inten -- 2.7584 59.4314 2.8891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.04 -0.05 -0.02 0.00 -0.07 -0.04 0.01 2 6 0.08 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 3 6 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.10 0.01 -0.03 -0.05 -0.06 0.02 -0.01 0.05 -0.03 5 6 0.10 0.06 0.01 0.01 0.01 0.00 0.04 0.02 0.01 6 6 -0.02 -0.13 0.04 0.00 -0.03 0.00 0.00 -0.04 0.02 7 1 -0.07 -0.33 -0.06 0.12 0.34 0.11 0.16 0.48 0.15 8 1 0.32 -0.17 0.10 0.30 0.46 0.19 -0.09 -0.40 -0.10 9 1 -0.05 -0.06 -0.05 -0.05 0.02 0.05 0.01 0.04 0.06 10 1 0.00 0.10 -0.05 0.00 0.02 0.08 0.00 -0.06 -0.06 11 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 17 1 0.00 0.00 0.08 -0.02 -0.02 0.04 0.00 0.00 0.02 18 1 0.00 -0.06 -0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 19 1 0.03 0.01 0.02 0.03 0.03 0.05 -0.03 0.00 0.00 20 1 0.05 0.05 -0.03 0.03 0.02 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.03 0.01 22 1 0.02 0.03 -0.03 0.00 0.06 0.01 -0.01 -0.03 0.01 23 1 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 24 1 -0.02 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.01 25 1 -0.21 -0.04 0.21 0.22 0.09 -0.30 0.30 0.14 -0.44 26 1 0.03 0.45 -0.05 0.06 0.05 0.02 -0.06 0.06 -0.02 27 1 -0.32 -0.30 -0.07 -0.08 0.00 -0.03 -0.09 0.00 -0.04 28 1 0.23 -0.18 0.09 0.28 0.14 -0.47 -0.12 -0.16 0.37 29 1 -0.07 0.12 0.10 -0.04 0.07 0.06 -0.03 0.06 0.04 30 1 -0.11 -0.08 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 52 53 54 A A A Frequencies -- 1275.3302 1278.6233 1285.9940 Red. masses -- 1.0936 1.1182 1.2391 Frc consts -- 1.0480 1.0771 1.2073 IR Inten -- 17.9044 4.5128 7.9747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 7 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 8 1 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.07 -0.01 9 1 0.01 0.01 0.00 0.00 0.01 0.01 0.03 -0.04 -0.06 10 1 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.09 11 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.04 -0.05 12 6 -0.01 -0.01 0.06 0.01 0.00 -0.06 0.00 0.05 0.03 13 6 -0.04 -0.03 0.01 -0.05 -0.04 0.02 0.00 -0.07 -0.05 14 6 0.00 0.02 0.01 -0.01 0.02 0.02 0.04 0.00 -0.04 15 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 17 1 0.08 0.06 0.07 -0.04 -0.02 -0.09 -0.26 -0.25 0.01 18 1 0.35 -0.07 -0.41 -0.29 0.00 0.30 -0.05 -0.24 -0.05 19 1 0.37 0.07 0.14 0.52 0.03 0.10 0.05 0.15 0.25 20 1 -0.07 -0.04 -0.10 -0.11 -0.06 -0.11 0.03 0.05 0.41 21 1 0.06 -0.12 -0.01 0.07 -0.14 -0.01 -0.31 0.25 0.15 22 1 0.10 0.35 -0.17 0.16 0.41 -0.33 -0.04 0.27 0.18 23 1 -0.31 0.08 -0.44 0.22 -0.12 0.31 -0.06 -0.17 -0.02 24 1 -0.07 0.11 0.03 0.05 -0.05 -0.04 0.11 -0.36 0.07 25 1 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 26 1 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.10 -0.04 0.04 27 1 0.02 0.02 0.01 0.00 0.01 0.00 0.03 -0.05 0.02 28 1 -0.01 0.00 0.02 -0.02 0.00 0.03 0.00 -0.03 0.06 29 1 0.00 -0.03 -0.01 0.02 -0.03 -0.03 -0.05 0.10 0.10 30 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 55 56 57 A A A Frequencies -- 1289.2707 1293.3010 1296.7551 Red. masses -- 1.0976 1.2665 1.1180 Frc consts -- 1.0749 1.2481 1.1077 IR Inten -- 23.4872 5.1993 73.1541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 -0.01 0.02 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.04 0.03 -0.02 0.01 0.00 0.00 5 6 0.04 -0.05 -0.02 0.07 -0.05 0.00 0.02 -0.01 0.00 6 6 0.03 0.01 0.05 -0.06 0.04 -0.06 -0.02 -0.01 -0.02 7 1 -0.01 -0.07 -0.01 -0.08 -0.01 -0.07 -0.01 -0.01 0.00 8 1 0.03 0.04 0.01 0.08 -0.10 0.01 -0.04 -0.02 -0.02 9 1 -0.22 0.19 0.42 -0.27 0.06 0.29 -0.09 0.03 0.11 10 1 0.04 -0.08 -0.45 -0.06 -0.08 0.42 -0.02 0.02 0.16 11 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.02 12 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 14 6 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.06 -0.02 15 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 17 1 -0.04 -0.04 0.00 -0.02 -0.02 -0.01 0.27 0.22 0.20 18 1 0.00 -0.03 -0.02 -0.01 -0.02 0.01 -0.02 0.14 0.08 19 1 0.00 0.02 0.03 -0.06 0.00 0.00 0.15 0.05 0.07 20 1 0.02 0.02 0.07 -0.12 -0.08 -0.17 0.27 0.17 0.33 21 1 -0.05 0.06 0.02 0.07 -0.23 -0.01 -0.15 0.44 0.02 22 1 -0.01 0.03 0.03 -0.02 -0.04 0.04 0.03 0.12 -0.07 23 1 -0.02 -0.02 -0.01 0.00 -0.02 0.01 0.09 0.13 0.10 24 1 0.02 -0.05 0.01 0.02 -0.03 0.00 -0.21 0.36 0.05 25 1 -0.03 -0.02 0.06 -0.09 0.02 0.00 -0.01 0.00 0.00 26 1 -0.44 -0.01 -0.13 0.45 -0.10 0.14 0.17 0.03 0.04 27 1 -0.21 0.43 -0.18 -0.26 0.33 -0.18 -0.07 0.10 -0.06 28 1 0.03 0.01 -0.04 0.07 -0.06 0.06 -0.02 -0.01 0.03 29 1 0.00 -0.01 0.00 -0.03 0.07 0.05 0.02 -0.05 -0.04 30 1 0.00 0.00 0.00 0.05 0.04 0.01 0.00 -0.01 0.00 58 59 60 A A A Frequencies -- 1302.0559 1310.7891 1314.9345 Red. masses -- 1.3685 1.4671 1.5972 Frc consts -- 1.3669 1.4851 1.6271 IR Inten -- 3.9601 8.8533 7.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 0.04 -0.08 0.05 0.05 -0.01 0.02 2 6 0.06 0.00 0.02 0.05 0.03 0.00 -0.07 0.00 -0.02 3 6 0.02 0.04 0.00 0.02 0.04 -0.01 0.03 -0.06 0.03 4 6 0.06 -0.04 0.02 -0.07 0.03 -0.02 -0.04 0.00 -0.02 5 6 -0.03 -0.01 -0.02 -0.01 -0.05 0.01 0.12 0.08 0.04 6 6 0.00 -0.06 -0.01 0.00 0.11 -0.02 -0.03 0.04 0.00 7 1 0.02 -0.03 0.02 -0.14 0.09 -0.09 -0.03 0.05 -0.02 8 1 -0.14 0.05 -0.05 0.28 -0.13 0.10 -0.06 0.09 -0.02 9 1 -0.06 0.13 0.19 0.09 -0.06 -0.10 -0.27 -0.26 -0.19 10 1 -0.01 0.17 0.23 0.00 -0.18 -0.07 -0.01 -0.24 -0.17 11 6 0.00 0.03 0.06 0.00 0.01 0.03 -0.01 0.02 0.07 12 6 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 13 6 -0.01 0.03 0.04 0.00 0.02 0.02 -0.01 0.02 0.03 14 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 -0.06 0.00 15 6 -0.05 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.02 0.00 16 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 17 1 -0.23 -0.17 -0.30 -0.04 -0.02 -0.08 -0.10 -0.05 -0.21 18 1 0.09 -0.01 -0.09 0.02 0.04 -0.01 0.09 0.12 -0.04 19 1 0.09 -0.13 -0.21 0.05 -0.05 -0.09 0.13 -0.08 -0.13 20 1 0.17 0.11 0.09 0.15 0.10 0.06 0.17 0.09 0.07 21 1 0.05 0.25 -0.07 0.01 0.16 -0.04 0.01 0.18 -0.05 22 1 0.07 -0.10 -0.21 0.04 -0.05 -0.11 0.07 -0.03 -0.19 23 1 -0.08 -0.01 -0.13 0.00 0.03 -0.02 -0.01 0.13 -0.07 24 1 0.23 -0.30 -0.12 0.06 -0.05 -0.05 0.14 -0.13 -0.10 25 1 0.00 0.00 -0.02 -0.13 0.03 -0.06 -0.02 0.02 -0.03 26 1 0.21 0.16 0.03 -0.09 -0.21 0.01 -0.12 -0.15 0.00 27 1 0.00 0.18 -0.05 0.09 -0.02 0.05 -0.27 -0.28 -0.04 28 1 -0.10 0.04 -0.01 0.37 -0.20 0.07 -0.18 0.09 -0.05 29 1 0.08 -0.16 -0.13 0.02 -0.03 -0.04 -0.02 0.01 -0.01 30 1 -0.12 -0.08 -0.01 -0.54 -0.27 -0.07 0.31 0.17 0.04 61 62 63 A A A Frequencies -- 1332.0945 1339.4921 1342.9321 Red. masses -- 1.6978 1.6863 1.8937 Frc consts -- 1.7751 1.7826 2.0122 IR Inten -- 9.6769 16.3835 9.6929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.13 -0.06 0.09 -0.12 0.00 -0.05 2 6 -0.02 -0.01 0.00 -0.02 0.03 -0.02 0.10 0.00 0.03 3 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.01 0.07 -0.02 4 6 -0.03 0.04 -0.01 0.04 -0.04 0.01 0.05 -0.08 0.02 5 6 -0.05 -0.05 -0.02 0.02 0.05 0.00 0.05 0.03 0.02 6 6 0.02 -0.02 0.01 -0.04 -0.08 -0.01 0.01 0.09 -0.01 7 1 0.07 -0.06 0.04 -0.27 0.19 -0.17 0.13 -0.09 0.09 8 1 0.10 -0.06 0.03 -0.11 0.07 -0.04 -0.10 0.05 -0.03 9 1 0.23 0.14 0.07 -0.13 -0.04 0.00 -0.30 -0.19 -0.08 10 1 0.01 0.09 0.03 0.00 0.32 -0.14 -0.02 -0.43 0.10 11 6 -0.02 0.04 0.14 0.00 0.00 0.03 0.00 0.00 0.03 12 6 -0.03 -0.10 -0.01 -0.02 -0.03 0.00 -0.02 -0.04 0.00 13 6 0.01 -0.02 -0.05 0.02 -0.02 -0.05 0.02 -0.03 -0.05 14 6 0.00 0.01 -0.01 0.04 0.06 0.00 0.05 0.07 0.00 15 6 0.05 0.00 0.02 -0.05 -0.05 -0.02 -0.07 -0.07 -0.01 16 6 0.01 -0.03 -0.09 0.00 0.02 0.00 0.00 0.01 0.00 17 1 -0.08 0.00 -0.24 0.00 0.02 -0.07 0.00 0.02 -0.06 18 1 0.14 0.42 0.02 0.03 0.14 0.02 0.03 0.14 0.02 19 1 0.01 0.15 0.22 -0.08 0.13 0.19 -0.10 0.14 0.21 20 1 0.00 0.01 0.03 -0.09 -0.04 0.01 -0.10 -0.04 0.01 21 1 -0.08 -0.04 0.05 -0.03 -0.04 0.04 -0.03 -0.06 0.05 22 1 -0.04 0.15 0.12 -0.07 0.10 0.19 -0.07 0.10 0.21 23 1 0.11 0.48 0.03 0.06 0.15 0.04 0.06 0.16 0.05 24 1 0.18 -0.05 -0.18 0.03 0.02 -0.05 0.03 0.02 -0.05 25 1 0.07 -0.04 0.06 -0.33 0.22 -0.28 0.16 -0.15 0.16 26 1 0.02 0.05 -0.01 -0.01 0.24 -0.04 -0.01 -0.28 0.05 27 1 0.16 0.12 0.04 -0.09 -0.05 -0.03 -0.19 -0.12 -0.04 28 1 0.17 -0.07 0.02 -0.18 0.08 -0.03 -0.18 0.07 -0.02 29 1 -0.07 0.11 0.06 0.04 -0.10 -0.08 0.04 -0.11 -0.07 30 1 0.15 0.07 0.02 -0.28 -0.11 -0.04 -0.21 -0.14 -0.02 64 65 66 A A A Frequencies -- 1403.4168 1625.3961 1759.0545 Red. masses -- 4.2320 9.1655 9.8017 Frc consts -- 4.9110 14.2668 17.8693 IR Inten -- 19.0658 1.0421 2.0514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.01 -0.01 0.00 0.06 0.03 0.01 2 6 0.00 0.03 -0.01 0.01 0.02 0.00 -0.40 -0.46 0.04 3 6 0.27 -0.15 0.14 0.13 -0.04 0.03 0.34 0.54 -0.07 4 6 -0.12 0.12 -0.07 0.01 0.00 0.00 0.00 -0.06 0.02 5 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.02 0.00 0.03 -0.02 0.00 0.00 0.10 0.00 0.11 8 1 0.15 0.03 0.06 0.01 0.01 0.01 0.10 -0.10 -0.01 9 1 0.21 0.09 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 10 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 11 6 0.01 -0.03 -0.02 -0.04 0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.06 0.09 0.02 0.04 0.00 0.03 -0.01 0.00 0.00 15 6 -0.23 -0.18 -0.10 -0.48 0.43 -0.02 -0.03 -0.03 -0.01 16 6 -0.07 0.12 0.07 0.33 -0.44 -0.08 0.00 0.02 0.00 17 1 0.02 0.01 -0.09 0.04 -0.03 0.30 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.08 0.07 0.10 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.05 0.06 0.03 -0.27 -0.12 0.00 0.00 0.01 0.00 21 1 0.07 0.15 -0.03 0.04 0.09 -0.01 0.00 0.00 -0.02 22 1 -0.04 0.03 0.13 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.02 -0.01 0.02 0.01 0.04 -0.01 0.00 0.00 0.00 24 1 -0.02 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 25 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.20 -0.08 0.01 26 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 27 1 0.09 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.24 -0.09 0.01 0.02 0.00 0.00 0.14 -0.11 0.14 29 1 0.09 -0.35 -0.24 0.24 0.06 0.08 0.02 0.00 -0.03 30 1 0.45 0.23 0.06 0.02 0.01 -0.02 0.14 -0.17 0.09 67 68 69 A A A Frequencies -- 2654.4401 2662.3979 2663.1190 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4885 4.5062 4.5110 IR Inten -- 15.4144 1.5972 18.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.02 5 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 7 1 0.00 0.00 -0.01 -0.17 -0.02 0.24 -0.33 -0.03 0.47 8 1 -0.17 -0.07 0.43 0.11 0.04 -0.26 -0.07 -0.03 0.17 9 1 -0.05 0.10 -0.07 0.06 -0.13 0.08 -0.01 0.01 -0.01 10 1 -0.02 0.00 0.00 0.16 0.00 0.02 0.26 -0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 14 6 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.02 0.00 0.09 -0.09 -0.01 -0.06 0.06 0.01 18 1 -0.08 0.03 -0.08 -0.22 0.09 -0.20 0.14 -0.05 0.13 19 1 -0.01 -0.17 0.11 -0.02 -0.28 0.17 0.01 0.15 -0.09 20 1 -0.21 0.37 -0.03 -0.11 0.19 -0.01 0.04 -0.07 0.01 21 1 -0.14 -0.04 -0.23 -0.11 -0.03 -0.18 0.05 0.01 0.08 22 1 0.21 -0.02 0.08 0.35 -0.03 0.13 -0.19 0.02 -0.07 23 1 -0.07 0.01 0.05 -0.20 0.04 0.15 0.12 -0.03 -0.09 24 1 0.02 0.01 0.01 0.10 0.05 0.06 -0.07 -0.03 -0.04 25 1 0.00 0.00 0.00 0.05 0.22 0.10 0.11 0.44 0.21 26 1 -0.01 0.00 0.03 0.06 -0.04 -0.21 0.09 -0.05 -0.31 27 1 0.07 -0.04 -0.17 -0.08 0.05 0.20 0.00 0.00 -0.01 28 1 0.20 0.49 0.27 -0.10 -0.22 -0.12 0.07 0.16 0.09 29 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 70 71 72 A A A Frequencies -- 2670.0828 2676.0762 2684.0213 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5496 4.5779 4.6255 IR Inten -- 5.9526 7.8817 28.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.02 -0.03 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 5 6 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.02 7 1 0.05 0.01 -0.07 -0.15 -0.02 0.21 0.07 0.01 -0.10 8 1 0.06 0.02 -0.16 0.06 0.03 -0.15 -0.04 -0.01 0.11 9 1 0.06 -0.13 0.09 -0.16 0.35 -0.24 -0.05 0.11 -0.08 10 1 0.03 0.00 0.00 -0.31 0.01 -0.03 0.29 -0.01 0.03 11 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.01 12 6 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 14 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.21 0.22 0.04 -0.07 0.08 0.01 -0.21 0.22 0.04 18 1 0.32 -0.12 0.30 0.05 -0.02 0.05 0.00 0.01 0.00 19 1 0.00 -0.08 0.05 -0.01 -0.12 0.08 -0.02 -0.34 0.21 20 1 -0.21 0.35 -0.02 -0.02 0.03 0.00 0.19 -0.33 0.02 21 1 -0.17 -0.05 -0.28 -0.03 -0.01 -0.06 0.14 0.04 0.24 22 1 0.05 0.00 0.02 0.13 -0.01 0.05 0.38 -0.03 0.14 23 1 0.33 -0.07 -0.25 0.07 -0.01 -0.05 0.03 -0.01 -0.02 24 1 -0.25 -0.13 -0.16 -0.09 -0.04 -0.05 -0.25 -0.13 -0.16 25 1 -0.02 -0.07 -0.03 0.06 0.24 0.11 -0.03 -0.13 -0.06 26 1 0.01 -0.01 -0.04 -0.10 0.05 0.34 0.07 -0.04 -0.25 27 1 -0.07 0.04 0.18 0.18 -0.10 -0.45 0.04 -0.03 -0.10 28 1 -0.03 -0.07 -0.03 -0.09 -0.22 -0.13 0.01 0.01 0.00 29 1 0.04 -0.01 0.04 0.01 0.00 0.01 0.03 -0.01 0.03 30 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 73 74 75 A A A Frequencies -- 2686.0334 2692.9781 2731.0624 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6312 4.6688 4.6099 IR Inten -- 68.9441 67.6159 45.0502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 4 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.03 0.04 -0.03 5 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.01 -0.13 -0.01 0.00 0.01 -0.03 0.00 0.05 8 1 0.05 0.02 -0.11 -0.02 -0.01 0.05 -0.24 -0.06 0.66 9 1 -0.15 0.34 -0.23 0.02 -0.04 0.03 0.04 -0.09 0.07 10 1 0.46 -0.01 0.04 -0.04 0.00 0.00 -0.04 0.00 0.00 11 6 -0.02 0.00 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 6 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 -0.13 -0.02 0.30 -0.32 -0.05 0.01 -0.01 0.00 18 1 0.04 -0.02 0.04 0.27 -0.11 0.26 -0.02 0.01 -0.01 19 1 0.01 0.13 -0.08 -0.01 -0.25 0.16 0.00 0.04 -0.03 20 1 -0.10 0.17 -0.01 0.08 -0.13 0.01 0.08 -0.14 0.02 21 1 -0.09 -0.03 -0.16 0.06 0.02 0.10 -0.18 -0.04 -0.29 22 1 -0.15 0.01 -0.05 0.22 -0.01 0.08 0.02 0.00 0.01 23 1 0.03 0.00 -0.02 0.35 -0.07 -0.26 0.03 -0.01 -0.02 24 1 0.15 0.08 0.09 0.38 0.20 0.24 -0.01 0.00 0.00 25 1 -0.04 -0.19 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 26 1 0.10 -0.06 -0.36 -0.01 0.00 0.02 0.01 0.00 -0.02 27 1 0.13 -0.08 -0.31 -0.01 0.01 0.03 0.00 0.00 -0.01 28 1 -0.07 -0.16 -0.09 0.02 0.03 0.02 -0.18 -0.45 -0.30 29 1 -0.02 0.01 -0.02 -0.09 0.02 -0.08 0.03 -0.01 0.03 30 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 76 77 78 A A A Frequencies -- 2737.7098 2738.6769 2739.0908 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6308 4.6302 4.6349 IR Inten -- 35.2765 28.1124 21.4515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 0.00 -0.54 -0.05 0.00 0.08 -0.03 0.00 0.04 8 1 -0.02 0.00 0.05 0.02 0.00 -0.05 0.02 0.01 -0.05 9 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.00 0.01 0.01 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 0.00 0.00 0.01 -0.01 -0.01 0.06 -0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 18 1 -0.08 0.03 -0.06 -0.50 0.19 -0.41 0.05 -0.02 0.05 19 1 0.00 0.06 -0.04 0.00 0.05 -0.03 -0.01 0.59 -0.38 20 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 21 1 -0.02 0.00 -0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.02 22 1 0.05 -0.01 0.02 -0.02 0.00 -0.01 0.63 -0.09 0.26 23 1 0.10 -0.02 -0.06 0.59 -0.12 -0.38 0.01 0.00 -0.01 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 25 1 0.12 0.61 0.33 -0.02 -0.09 -0.05 -0.01 -0.05 -0.03 26 1 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 27 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 28 1 -0.01 -0.03 -0.02 0.01 0.03 0.02 0.02 0.04 0.03 29 1 0.02 0.00 0.02 0.03 -0.01 0.02 -0.06 0.01 -0.05 30 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 2743.8591 2745.0099 2745.8630 Red. masses -- 1.0448 1.0532 1.0643 Frc consts -- 4.6348 4.6757 4.7279 IR Inten -- 32.0624 36.4094 72.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.02 0.00 0.03 0.00 0.00 0.01 -0.04 0.00 0.06 8 1 0.01 0.00 -0.03 -0.06 -0.01 0.17 0.05 0.01 -0.15 9 1 0.18 -0.43 0.33 0.01 -0.02 0.02 0.00 -0.01 0.01 10 1 0.49 -0.02 0.02 -0.13 0.00 0.00 -0.07 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.02 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 17 1 0.01 -0.01 0.00 -0.15 0.14 0.02 -0.10 0.10 0.01 18 1 0.01 0.00 0.01 -0.04 0.02 -0.04 -0.03 0.01 -0.03 19 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.04 0.03 20 1 -0.03 0.04 -0.01 -0.26 0.41 -0.06 0.17 -0.27 0.04 21 1 0.03 0.01 0.05 0.30 0.05 0.48 -0.20 -0.03 -0.31 22 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 -0.02 23 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 0.02 -0.01 -0.01 24 1 -0.01 0.00 0.00 0.11 0.04 0.06 0.06 0.02 0.04 25 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.10 -0.05 26 1 -0.14 0.06 0.38 0.04 -0.02 -0.12 0.02 -0.01 -0.06 27 1 0.17 -0.08 -0.47 0.01 0.00 -0.02 0.01 -0.01 -0.04 28 1 -0.01 -0.01 -0.01 -0.08 -0.18 -0.12 0.06 0.14 0.09 29 1 0.01 0.00 0.01 -0.21 0.04 -0.18 -0.15 0.03 -0.13 30 1 0.03 -0.07 0.03 0.15 -0.34 0.16 0.29 -0.65 0.31 82 83 84 A A A Frequencies -- 2747.9607 2751.4288 2758.2132 Red. masses -- 1.0544 1.0542 1.0666 Frc consts -- 4.6909 4.7022 4.7810 IR Inten -- 31.4574 71.8702 82.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.00 0.08 0.03 0.00 -0.04 -0.01 0.00 0.02 8 1 -0.04 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 -0.13 0.30 -0.23 0.01 -0.03 0.02 0.00 0.01 -0.01 10 1 0.48 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.01 0.02 -0.05 0.01 -0.04 17 1 -0.03 0.03 0.00 -0.44 0.42 0.05 -0.24 0.23 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 19 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 -0.01 20 1 -0.02 0.03 0.00 0.06 -0.09 0.01 -0.01 0.02 0.00 21 1 0.02 0.00 0.03 -0.08 -0.01 -0.13 0.03 0.01 0.05 22 1 0.00 0.00 0.00 -0.06 0.01 -0.02 0.03 0.00 0.01 23 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.00 0.01 24 1 0.03 0.01 0.01 0.40 0.17 0.23 0.37 0.16 0.22 25 1 -0.01 -0.04 -0.02 0.01 0.07 0.04 0.00 -0.02 -0.01 26 1 -0.18 0.09 0.52 -0.01 0.00 0.02 0.00 0.00 0.00 27 1 -0.17 0.08 0.45 0.01 -0.01 -0.03 0.00 0.00 0.01 28 1 -0.01 -0.03 -0.02 0.01 0.01 0.01 0.00 0.01 0.00 29 1 -0.05 0.01 -0.05 -0.32 0.07 -0.28 0.60 -0.13 0.53 30 1 0.05 -0.11 0.05 -0.14 0.31 -0.15 0.05 -0.12 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 1003.754542933.567043291.09833 X 1.00000 0.00268 -0.00089 Y -0.00267 0.99993 0.01185 Z 0.00092 -0.01185 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02953 0.02632 Rotational constants (GHZ): 1.79799 0.61520 0.54837 Zero-point vibrational energy 663950.0 (Joules/Mol) 158.68785 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.40 83.73 133.95 183.03 223.73 (Kelvin) 299.53 337.75 366.17 480.51 597.27 616.03 656.63 703.09 742.25 792.11 901.22 941.84 1110.65 1144.09 1161.53 1179.29 1249.01 1281.24 1298.21 1336.21 1343.19 1352.27 1397.60 1456.22 1466.17 1483.19 1524.79 1534.72 1567.72 1591.95 1597.10 1606.52 1621.34 1660.71 1666.66 1677.92 1694.32 1703.16 1724.53 1745.42 1753.65 1759.92 1772.00 1813.86 1821.50 1824.87 1834.91 1839.65 1850.26 1854.97 1860.77 1865.74 1873.37 1885.93 1891.90 1916.58 1927.23 1932.18 2019.20 2338.58 2530.88 3819.14 3830.59 3831.63 3841.65 3850.27 3861.70 3864.60 3874.59 3929.38 3938.95 3940.34 3940.94 3947.80 3949.45 3950.68 3953.70 3958.69 3968.45 Zero-point correction= 0.252885 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265377 Thermal correction to Gibbs Free Energy= 0.214908 Sum of electronic and zero-point Energies= 0.319856 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.934 45.933 106.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.971 34.413 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.594 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.897 2.604 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.842 Vibration 8 0.665 1.755 1.699 Vibration 9 0.715 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141108D-98 -98.850449 -227.611570 Total V=0 0.294044D+18 17.468413 40.222507 Vib (Bot) 0.156037-112 -112.806772 -259.747190 Vib (Bot) 1 0.547341D+01 0.738258 1.699902 Vib (Bot) 2 0.354926D+01 0.550138 1.266738 Vib (Bot) 3 0.220719D+01 0.343839 0.791719 Vib (Bot) 4 0.160369D+01 0.205121 0.472308 Vib (Bot) 5 0.130188D+01 0.114570 0.263808 Vib (Bot) 6 0.954738D+00 -0.020116 -0.046319 Vib (Bot) 7 0.837259D+00 -0.077140 -0.177622 Vib (Bot) 8 0.765234D+00 -0.116206 -0.267574 Vib (Bot) 9 0.558095D+00 -0.253292 -0.583226 Vib (Bot) 10 0.424549D+00 -0.372073 -0.856729 Vib (Bot) 11 0.407531D+00 -0.389840 -0.897639 Vib (Bot) 12 0.373801D+00 -0.427360 -0.984032 Vib (Bot) 13 0.339691D+00 -0.468916 -1.079719 Vib (Bot) 14 0.314059D+00 -0.502989 -1.158175 Vib (Bot) 15 0.284898D+00 -0.545310 -1.255624 Vib (V=0) 0.325155D+04 3.512090 8.086886 Vib (V=0) 1 0.599620D+01 0.777876 1.791126 Vib (V=0) 2 0.408430D+01 0.611118 1.407151 Vib (V=0) 3 0.276311D+01 0.441398 1.016357 Vib (V=0) 4 0.217983D+01 0.338422 0.779246 Vib (V=0) 5 0.189459D+01 0.277516 0.639003 Vib (V=0) 6 0.157774D+01 0.198036 0.455994 Vib (V=0) 7 0.147519D+01 0.168849 0.388789 Vib (V=0) 8 0.141410D+01 0.150481 0.346495 Vib (V=0) 9 0.124931D+01 0.096671 0.222594 Vib (V=0) 10 0.115593D+01 0.062931 0.144903 Vib (V=0) 11 0.114504D+01 0.058822 0.135443 Vib (V=0) 12 0.112428D+01 0.050875 0.117144 Vib (V=0) 13 0.110447D+01 0.043156 0.099370 Vib (V=0) 14 0.109045D+01 0.037606 0.086592 Vib (V=0) 15 0.107547D+01 0.031599 0.072759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111437D+07 6.047029 13.923798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000361 0.000005845 0.000005172 2 6 -0.000009003 -0.000005354 -0.000002527 3 6 0.000007734 0.000002378 -0.000006463 4 6 0.000007468 -0.000007181 0.000015997 5 6 -0.000003644 -0.000008507 -0.000002934 6 6 0.000001631 0.000002293 -0.000009293 7 1 0.000000973 -0.000000907 0.000000944 8 1 -0.000003447 0.000001259 -0.000007421 9 1 -0.000001682 0.000001509 0.000005764 10 1 -0.000000717 -0.000000146 -0.000003382 11 6 -0.000010363 0.000012206 0.000014114 12 6 -0.000002831 -0.000006646 -0.000007878 13 6 0.000007679 -0.000003064 -0.000000346 14 6 -0.000017260 -0.000003599 0.000012070 15 6 -0.000007760 0.000019464 0.000013241 16 6 0.000011706 -0.000009806 -0.000011899 17 1 0.000008300 -0.000005473 -0.000001594 18 1 -0.000001625 0.000000456 0.000002796 19 1 -0.000002284 0.000000836 -0.000001223 20 1 0.000008885 -0.000005507 -0.000002172 21 1 0.000005546 0.000002003 -0.000008108 22 1 -0.000002272 0.000001610 -0.000001000 23 1 -0.000000881 -0.000000610 0.000000381 24 1 0.000004754 0.000001438 -0.000002214 25 1 0.000000318 0.000000469 0.000002321 26 1 0.000000891 -0.000001455 0.000001365 27 1 -0.000001316 0.000001029 -0.000000570 28 1 0.000002064 0.000008132 -0.000005837 29 1 -0.000002511 0.000000288 -0.000000864 30 1 0.000000009 -0.000002961 0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019464 RMS 0.000006282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011987 RMS 0.000002849 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 --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01220 0.01445 0.01565 0.01634 Eigenvalues --- 0.02173 0.02590 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03093 0.03241 0.03369 0.03401 Eigenvalues --- 0.03491 0.03557 0.03826 0.03929 0.04520 Eigenvalues --- 0.04841 0.05485 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06249 0.06613 0.06822 0.06946 Eigenvalues --- 0.07395 0.07675 0.07701 0.07813 0.08666 Eigenvalues --- 0.09281 0.09512 0.09588 0.10024 0.10535 Eigenvalues --- 0.11205 0.13491 0.14567 0.15232 0.15333 Eigenvalues --- 0.15877 0.18102 0.21235 0.23527 0.23708 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25488 0.25618 Eigenvalues --- 0.26081 0.26233 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28991 0.31002 0.32115 0.32628 Eigenvalues --- 0.35267 0.36530 0.37611 0.40135 0.41154 Eigenvalues --- 0.43643 0.44910 0.59847 0.70227 Angle between quadratic step and forces= 74.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065247 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 0.00000 0.00000 -0.00002 -0.00002 2.82969 R2 2.90302 -0.00001 0.00000 -0.00003 -0.00003 2.90299 R3 2.09995 0.00000 0.00000 0.00000 0.00000 2.09994 R4 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 R5 2.54980 0.00001 0.00000 0.00002 0.00002 2.54982 R6 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R7 2.84947 0.00000 0.00000 0.00001 0.00001 2.84948 R8 2.75920 0.00000 0.00000 -0.00005 -0.00005 2.75916 R9 2.90119 0.00001 0.00000 0.00002 0.00002 2.90121 R10 2.09793 -0.00001 0.00000 -0.00004 -0.00004 2.09789 R11 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 R12 2.89822 -0.00001 0.00000 -0.00003 -0.00003 2.89819 R13 2.08791 0.00001 0.00000 0.00003 0.00003 2.08794 R14 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 R15 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 R16 2.09162 0.00000 0.00000 0.00001 0.00001 2.09164 R17 2.98867 -0.00001 0.00000 -0.00006 -0.00006 2.98861 R18 2.81240 0.00000 0.00000 0.00002 0.00002 2.81242 R19 2.07939 0.00001 0.00000 0.00005 0.00005 2.07944 R20 2.08372 -0.00001 0.00000 -0.00003 -0.00003 2.08369 R21 2.95331 0.00000 0.00000 -0.00002 -0.00002 2.95330 R22 2.08791 0.00000 0.00000 0.00002 0.00002 2.08793 R23 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 R24 2.98155 0.00000 0.00000 0.00000 0.00000 2.98156 R25 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R26 2.08760 0.00000 0.00000 -0.00001 -0.00001 2.08758 R27 2.83852 -0.00001 0.00000 -0.00002 -0.00002 2.83850 R28 2.08383 -0.00001 0.00000 -0.00005 -0.00005 2.08378 R29 2.08399 0.00001 0.00000 0.00005 0.00005 2.08405 R30 2.60018 0.00001 0.00000 0.00005 0.00005 2.60023 R31 2.05003 0.00000 0.00000 -0.00001 -0.00001 2.05002 A1 1.97015 0.00000 0.00000 0.00008 0.00008 1.97022 A2 1.89412 0.00000 0.00000 -0.00002 -0.00002 1.89410 A3 1.91773 0.00000 0.00000 -0.00002 -0.00002 1.91770 A4 1.91600 0.00000 0.00000 0.00000 0.00000 1.91601 A5 1.91516 0.00000 0.00000 -0.00004 -0.00004 1.91512 A6 1.84649 0.00000 0.00000 0.00000 0.00000 1.84648 A7 2.16469 0.00000 0.00000 0.00003 0.00003 2.16472 A8 2.00476 0.00000 0.00000 -0.00003 -0.00003 2.00473 A9 2.11355 0.00000 0.00000 0.00000 0.00000 2.11354 A10 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 A11 2.08663 0.00000 0.00000 0.00004 0.00004 2.08668 A12 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A13 1.96880 0.00000 0.00000 -0.00001 -0.00001 1.96879 A14 1.88793 0.00000 0.00000 0.00003 0.00003 1.88796 A15 1.92384 0.00000 0.00000 -0.00002 -0.00002 1.92382 A16 1.91941 0.00000 0.00000 0.00001 0.00001 1.91942 A17 1.91152 0.00000 0.00000 -0.00005 -0.00005 1.91147 A18 1.84839 0.00000 0.00000 0.00004 0.00004 1.84843 A19 1.93442 0.00000 0.00000 0.00005 0.00005 1.93447 A20 1.91994 0.00000 0.00000 -0.00003 -0.00003 1.91992 A21 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A22 1.92574 0.00000 0.00000 -0.00004 -0.00004 1.92569 A23 1.91345 0.00000 0.00000 0.00001 0.00001 1.91345 A24 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A25 1.92866 0.00000 0.00000 0.00008 0.00008 1.92874 A26 1.92292 0.00000 0.00000 -0.00004 -0.00004 1.92288 A27 1.91405 0.00000 0.00000 -0.00002 -0.00002 1.91404 A28 1.92635 0.00000 0.00000 -0.00003 -0.00003 1.92632 A29 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A30 1.85559 0.00000 0.00000 0.00001 0.00001 1.85561 A31 1.75936 0.00000 0.00000 0.00003 0.00003 1.75939 A32 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A33 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A34 1.97085 0.00000 0.00000 -0.00006 -0.00006 1.97078 A35 2.00167 0.00000 0.00000 0.00003 0.00003 2.00170 A36 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A37 2.04497 0.00000 0.00000 -0.00003 -0.00003 2.04493 A38 1.86947 0.00000 0.00000 0.00002 0.00002 1.86949 A39 1.89711 0.00000 0.00000 0.00002 0.00002 1.89713 A40 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A41 1.88787 0.00000 0.00000 0.00002 0.00002 1.88789 A42 1.87135 0.00000 0.00000 -0.00002 -0.00002 1.87133 A43 2.04708 0.00000 0.00000 -0.00005 -0.00005 2.04703 A44 1.88453 0.00000 0.00000 0.00001 0.00001 1.88455 A45 1.88769 0.00000 0.00000 0.00004 0.00004 1.88773 A46 1.89521 0.00000 0.00000 -0.00002 -0.00002 1.89518 A47 1.87605 0.00000 0.00000 0.00001 0.00001 1.87605 A48 1.86569 0.00000 0.00000 0.00002 0.00002 1.86571 A49 1.79366 0.00000 0.00000 0.00003 0.00003 1.79369 A50 1.94032 0.00000 0.00000 -0.00002 -0.00002 1.94030 A51 1.92063 0.00000 0.00000 -0.00003 -0.00003 1.92060 A52 1.96875 0.00000 0.00000 0.00008 0.00008 1.96884 A53 1.98251 0.00000 0.00000 -0.00004 -0.00004 1.98247 A54 1.85928 0.00000 0.00000 -0.00003 -0.00003 1.85924 A55 2.14759 0.00000 0.00000 0.00009 0.00009 2.14768 A56 2.17474 0.00000 0.00000 0.00004 0.00004 2.17478 A57 1.88220 0.00000 0.00000 -0.00006 -0.00006 1.88214 A58 1.95991 0.00000 0.00000 0.00001 0.00001 1.95992 A59 2.03583 0.00000 0.00000 0.00001 0.00001 2.03584 A60 2.12167 0.00000 0.00000 -0.00003 -0.00003 2.12164 D1 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0.01057 D20 -0.29526 0.00000 0.00000 -0.00018 -0.00018 -0.29544 D21 1.83178 0.00000 0.00000 -0.00016 -0.00016 1.83162 D22 -2.43798 0.00000 0.00000 -0.00010 -0.00010 -2.43808 D23 2.83368 0.00000 0.00000 -0.00026 -0.00026 2.83342 D24 -1.32247 0.00000 0.00000 -0.00024 -0.00024 -1.32270 D25 0.69097 0.00000 0.00000 -0.00019 -0.00019 0.69078 D26 2.99727 0.00000 0.00000 0.00073 0.00073 2.99800 D27 -0.61125 0.00000 0.00000 0.00094 0.00094 -0.61031 D28 -0.13198 0.00000 0.00000 0.00081 0.00081 -0.13117 D29 2.54269 0.00000 0.00000 0.00102 0.00102 2.54370 D30 0.80077 0.00000 0.00000 0.00007 0.00007 0.80084 D31 2.93521 0.00000 0.00000 0.00003 0.00003 2.93524 D32 -1.31355 0.00000 0.00000 0.00003 0.00003 -1.31352 D33 -1.30841 0.00000 0.00000 0.00003 0.00003 -1.30838 D34 0.82603 0.00000 0.00000 -0.00001 -0.00001 0.82602 D35 2.86046 0.00000 0.00000 -0.00001 -0.00001 2.86045 D36 2.95035 0.00000 0.00000 0.00001 0.00001 2.95036 D37 -1.19840 0.00000 0.00000 -0.00003 -0.00003 -1.19843 D38 0.83603 0.00000 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1.84025 D57 -0.91605 0.00000 0.00000 0.00013 0.00013 -0.91591 D58 1.64958 0.00000 0.00000 0.00009 0.00009 1.64967 D59 -2.99187 0.00000 0.00000 0.00017 0.00017 -2.99170 D60 -0.42624 0.00000 0.00000 0.00013 0.00013 -0.42611 D61 1.14188 0.00000 0.00000 0.00020 0.00020 1.14208 D62 -2.57568 0.00000 0.00000 0.00016 0.00016 -2.57552 D63 0.70566 0.00000 0.00000 0.00021 0.00021 0.70587 D64 2.85220 0.00000 0.00000 0.00015 0.00015 2.85235 D65 -1.41795 0.00000 0.00000 0.00020 0.00020 -1.41775 D66 -1.40657 0.00000 0.00000 0.00021 0.00021 -1.40637 D67 0.73997 0.00000 0.00000 0.00015 0.00015 0.74012 D68 2.75301 0.00000 0.00000 0.00020 0.00020 2.75321 D69 2.85597 0.00000 0.00000 0.00022 0.00022 2.85620 D70 -1.28067 0.00000 0.00000 0.00016 0.00016 -1.28051 D71 0.73237 0.00000 0.00000 0.00021 0.00021 0.73258 D72 -0.14566 0.00000 0.00000 -0.00004 -0.00004 -0.14570 D73 1.96487 0.00000 0.00000 0.00006 0.00006 1.96493 D74 -2.26268 0.00000 0.00000 0.00000 0.00000 -2.26269 D75 -2.28673 0.00000 0.00000 0.00000 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 13:15:43 2018.