Entering Gaussian System, Link 0=g09 Input=Endo_TS_6311_full.com Output=Endo_TS_6311_full.log Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Scratch/Gau-41534.inp" -scrdir="/Users/tam10/Scratch/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 41535. 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: EM64M-G09RevD.01 24-Apr-2013 26-Sep-2016 ****************************************** %mem=1900MB %nproc=2 Will use up to 2 processors via shared memory. %oldchk=/Users/tam10/Documents/CompLab/MA_BQN/Endo_TS_6311.chk %chk=/Users/tam10/Documents/CompLab/MA_BQN/Endo_TS_6311_full.chk Copying data from "/Users/tam10/Documents/CompLab/MA_BQN/Endo_TS_6311.chk" to current chk file "/Users/tam10/Documents/C ompLab/MA_BQN/Endo_TS_6311_full.chk". ------------------------------------------------------------------- # freq b3lyp/6-311g(2d,p) pop=full gfprint guess=read geom=allcheck ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=102,11=2,14=-4,16=1,24=100,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=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: "/Users/tam10/Documents/CompLab/MA_BQN/Endo_TS_6311_full.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6797653907,1.1538508039,0.137735407 C,0,-1.2609375112,0.6985595946,1.4019577834 C,0,-1.2609044741,-0.698616615,1.4019589399 C,0,-1.6797107923,-1.1539297564,0.1377373258 H,0,-0.8805971727,1.328174157,2.1965474577 H,0,-1.8635086747,-2.1940822187,-0.1030083249 H,0,-1.8636126385,2.1939941663,-0.1030119767 H,0,-0.8805343436,-1.3282118661,2.1965496603 C,0,0.070847614,-0.7062629474,-1.0971524905 H,0,-0.346275635,-1.2448232207,-1.9416142147 C,0,0.0708142305,0.7062650277,-1.0971536173 H,0,-0.3463343343,1.2448042447,-1.9416162458 C,0,1.1095786073,-1.4558427353,-0.361801908 C,0,1.1095097541,1.4558950277,-0.3618040552 O,0,1.2774196697,2.6614451559,-0.4972945438 O,0,1.2775455839,-2.6613851224,-0.4972905533 C,0,-2.4072953573,-0.0000572335,-0.5136591072 C,0,1.974211311,0.6720131209,0.5579914134 H,0,2.6429018878,1.2520624466,1.1877467067 C,0,1.9742431486,-0.6719185231,0.5579923639 H,0,2.6429612286,-1.2519352242,1.1877484994 H,0,-3.4471950288,-0.0000815052,-0.1497100274 H,0,-2.4319727022,-0.0000586775,-1.6035597227 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0834 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.1886 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.4718 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.8497 calculate D2E/DX2 analytically ! ! R6 R(1,17) 1.5117 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.8318 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.8318 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.1886 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4718 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.8497 calculate D2E/DX2 analytically ! ! R17 R(4,17) 1.5117 calculate D2E/DX2 analytically ! ! R18 R(6,9) 2.6351 calculate D2E/DX2 analytically ! ! R19 R(7,11) 2.6351 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.085 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.4125 calculate D2E/DX2 analytically ! ! R22 R(9,13) 1.477 calculate D2E/DX2 analytically ! ! R23 R(9,17) 2.642 calculate D2E/DX2 analytically ! ! R24 R(9,23) 2.6494 calculate D2E/DX2 analytically ! ! R25 R(10,17) 2.7993 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.085 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.477 calculate D2E/DX2 analytically ! ! R28 R(11,17) 2.642 calculate D2E/DX2 analytically ! ! R29 R(11,23) 2.6494 calculate D2E/DX2 analytically ! ! R30 R(12,17) 2.7993 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.2247 calculate D2E/DX2 analytically ! ! R32 R(13,20) 1.486 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.2247 calculate D2E/DX2 analytically ! ! R34 R(14,18) 1.486 calculate D2E/DX2 analytically ! ! R35 R(17,22) 1.1017 calculate D2E/DX2 analytically ! ! R36 R(17,23) 1.0902 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.0864 calculate D2E/DX2 analytically ! ! R38 R(18,20) 1.3439 calculate D2E/DX2 analytically ! ! R39 R(20,21) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 124.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 127.3712 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.2882 calculate D2E/DX2 analytically ! ! A4 A(2,1,17) 106.4601 calculate D2E/DX2 analytically ! ! A5 A(7,1,12) 82.4887 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 91.4546 calculate D2E/DX2 analytically ! ! A7 A(7,1,17) 123.7423 calculate D2E/DX2 analytically ! ! A8 A(12,1,14) 47.2056 calculate D2E/DX2 analytically ! ! A9 A(14,1,17) 118.4533 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 108.8741 calculate D2E/DX2 analytically ! ! A11 A(1,2,5) 125.14 calculate D2E/DX2 analytically ! ! A12 A(3,2,5) 125.5535 calculate D2E/DX2 analytically ! ! A13 A(3,2,11) 90.1553 calculate D2E/DX2 analytically ! ! A14 A(5,2,11) 118.7405 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 108.8741 calculate D2E/DX2 analytically ! ! A16 A(2,3,8) 125.5535 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 90.1553 calculate D2E/DX2 analytically ! ! A18 A(4,3,8) 125.14 calculate D2E/DX2 analytically ! ! A19 A(8,3,9) 118.7405 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 124.1033 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 127.3712 calculate D2E/DX2 analytically ! ! A22 A(3,4,13) 84.2882 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 106.4601 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 82.4887 calculate D2E/DX2 analytically ! ! A25 A(6,4,13) 91.4546 calculate D2E/DX2 analytically ! ! A26 A(6,4,17) 123.7423 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 47.2056 calculate D2E/DX2 analytically ! ! A28 A(13,4,17) 118.4533 calculate D2E/DX2 analytically ! ! A29 A(3,9,6) 47.4179 calculate D2E/DX2 analytically ! ! A30 A(3,9,10) 120.4923 calculate D2E/DX2 analytically ! ! A31 A(3,9,11) 89.8447 calculate D2E/DX2 analytically ! ! A32 A(3,9,13) 83.8422 calculate D2E/DX2 analytically ! ! A33 A(3,9,17) 50.4514 calculate D2E/DX2 analytically ! ! A34 A(3,9,23) 73.9605 calculate D2E/DX2 analytically ! ! A35 A(4,9,11) 101.802 calculate D2E/DX2 analytically ! ! A36 A(4,9,23) 53.6126 calculate D2E/DX2 analytically ! ! A37 A(6,9,10) 74.4043 calculate D2E/DX2 analytically ! ! A38 A(6,9,11) 124.3747 calculate D2E/DX2 analytically ! ! A39 A(6,9,13) 92.4001 calculate D2E/DX2 analytically ! ! A40 A(6,9,17) 51.6152 calculate D2E/DX2 analytically ! ! A41 A(6,9,23) 61.9103 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 119.7604 calculate D2E/DX2 analytically ! ! A43 A(10,9,13) 113.9515 calculate D2E/DX2 analytically ! ! A44 A(10,9,23) 67.6883 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 120.4983 calculate D2E/DX2 analytically ! ! A46 A(13,9,17) 133.262 calculate D2E/DX2 analytically ! ! A47 A(13,9,23) 153.482 calculate D2E/DX2 analytically ! ! A48 A(1,11,9) 101.802 calculate D2E/DX2 analytically ! ! A49 A(1,11,23) 53.6126 calculate D2E/DX2 analytically ! ! A50 A(2,11,7) 47.4179 calculate D2E/DX2 analytically ! ! A51 A(2,11,9) 89.8447 calculate D2E/DX2 analytically ! ! A52 A(2,11,12) 120.4923 calculate D2E/DX2 analytically ! ! A53 A(2,11,14) 83.8422 calculate D2E/DX2 analytically ! ! A54 A(2,11,17) 50.4514 calculate D2E/DX2 analytically ! ! A55 A(2,11,23) 73.9605 calculate D2E/DX2 analytically ! ! A56 A(7,11,9) 124.3747 calculate D2E/DX2 analytically ! ! A57 A(7,11,12) 74.4043 calculate D2E/DX2 analytically ! ! A58 A(7,11,14) 92.4001 calculate D2E/DX2 analytically ! ! A59 A(7,11,17) 51.6152 calculate D2E/DX2 analytically ! ! A60 A(7,11,23) 61.9103 calculate D2E/DX2 analytically ! ! A61 A(9,11,12) 119.7604 calculate D2E/DX2 analytically ! ! A62 A(9,11,14) 120.4983 calculate D2E/DX2 analytically ! ! A63 A(12,11,14) 113.9515 calculate D2E/DX2 analytically ! ! A64 A(12,11,23) 67.6883 calculate D2E/DX2 analytically ! ! A65 A(14,11,17) 133.262 calculate D2E/DX2 analytically ! ! A66 A(14,11,23) 153.482 calculate D2E/DX2 analytically ! ! A67 A(4,13,16) 104.9468 calculate D2E/DX2 analytically ! ! A68 A(4,13,20) 113.9001 calculate D2E/DX2 analytically ! ! A69 A(9,13,16) 122.7469 calculate D2E/DX2 analytically ! ! A70 A(9,13,20) 116.7212 calculate D2E/DX2 analytically ! ! A71 A(16,13,20) 120.5279 calculate D2E/DX2 analytically ! ! A72 A(1,14,15) 104.9468 calculate D2E/DX2 analytically ! ! A73 A(1,14,18) 113.9001 calculate D2E/DX2 analytically ! ! A74 A(11,14,15) 122.7469 calculate D2E/DX2 analytically ! ! A75 A(11,14,18) 116.7212 calculate D2E/DX2 analytically ! ! A76 A(15,14,18) 120.5279 calculate D2E/DX2 analytically ! ! A77 A(1,17,4) 99.5166 calculate D2E/DX2 analytically ! ! A78 A(1,17,9) 81.2445 calculate D2E/DX2 analytically ! ! A79 A(1,17,10) 101.8235 calculate D2E/DX2 analytically ! ! A80 A(1,17,22) 108.1756 calculate D2E/DX2 analytically ! ! A81 A(1,17,23) 116.2123 calculate D2E/DX2 analytically ! ! A82 A(4,17,11) 81.2445 calculate D2E/DX2 analytically ! ! A83 A(4,17,12) 101.8235 calculate D2E/DX2 analytically ! ! A84 A(4,17,22) 108.1756 calculate D2E/DX2 analytically ! ! A85 A(4,17,23) 116.2123 calculate D2E/DX2 analytically ! ! A86 A(9,17,12) 46.8155 calculate D2E/DX2 analytically ! ! A87 A(9,17,22) 163.3873 calculate D2E/DX2 analytically ! ! A88 A(10,17,11) 46.8155 calculate D2E/DX2 analytically ! ! A89 A(10,17,12) 52.8059 calculate D2E/DX2 analytically ! ! A90 A(10,17,22) 149.7025 calculate D2E/DX2 analytically ! ! A91 A(10,17,23) 60.4417 calculate D2E/DX2 analytically ! ! A92 A(11,17,22) 163.3873 calculate D2E/DX2 analytically ! ! A93 A(12,17,22) 149.7025 calculate D2E/DX2 analytically ! ! A94 A(12,17,23) 60.4417 calculate D2E/DX2 analytically ! ! A95 A(22,17,23) 107.9922 calculate D2E/DX2 analytically ! ! A96 A(14,18,19) 115.8063 calculate D2E/DX2 analytically ! ! A97 A(14,18,20) 121.8384 calculate D2E/DX2 analytically ! ! A98 A(19,18,20) 122.2707 calculate D2E/DX2 analytically ! ! A99 A(13,20,18) 121.8384 calculate D2E/DX2 analytically ! ! A100 A(13,20,21) 115.8063 calculate D2E/DX2 analytically ! ! A101 A(18,20,21) 122.2707 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 173.6775 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -13.5356 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -77.7491 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 95.0378 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -98.4382 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,5) 74.3487 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 19.5786 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,5) -167.6345 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) -114.7618 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,18) 19.1344 calculate D2E/DX2 analytically ! ! D11 D(7,1,14,15) 9.3719 calculate D2E/DX2 analytically ! ! D12 D(7,1,14,18) 143.2681 calculate D2E/DX2 analytically ! ! D13 D(12,1,14,15) 87.7349 calculate D2E/DX2 analytically ! ! D14 D(12,1,14,18) -138.3689 calculate D2E/DX2 analytically ! ! D15 D(17,1,14,15) 139.5928 calculate D2E/DX2 analytically ! ! D16 D(17,1,14,18) -86.511 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,4) -29.395 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,9) -82.4781 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,10) -92.2712 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,22) 83.4309 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,23) -154.9674 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,4) 176.3885 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,9) 123.3054 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,10) 113.5122 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,22) -70.7856 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,23) 50.8161 calculate D2E/DX2 analytically ! ! D27 D(14,1,17,4) 63.0163 calculate D2E/DX2 analytically ! ! D28 D(14,1,17,9) 9.9332 calculate D2E/DX2 analytically ! ! D29 D(14,1,17,10) 0.1401 calculate D2E/DX2 analytically ! ! D30 D(14,1,17,22) 175.8422 calculate D2E/DX2 analytically ! ! D31 D(14,1,17,23) -62.5561 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,8) 172.7497 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,9) 46.3819 calculate D2E/DX2 analytically ! ! D35 D(5,2,3,4) -172.7497 calculate D2E/DX2 analytically ! ! D36 D(5,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D37 D(5,2,3,9) -126.3677 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,4) -46.3819 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,8) 126.3677 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,2,11,7) 140.2907 calculate D2E/DX2 analytically ! ! D42 D(3,2,11,9) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,2,11,12) 125.061 calculate D2E/DX2 analytically ! ! D44 D(3,2,11,14) -120.714 calculate D2E/DX2 analytically ! ! D45 D(3,2,11,17) 69.8524 calculate D2E/DX2 analytically ! ! D46 D(3,2,11,23) 73.9429 calculate D2E/DX2 analytically ! ! D47 D(5,2,11,7) -88.054 calculate D2E/DX2 analytically ! ! D48 D(5,2,11,9) 131.6553 calculate D2E/DX2 analytically ! ! D49 D(5,2,11,12) -103.2837 calculate D2E/DX2 analytically ! ! D50 D(5,2,11,14) 10.9413 calculate D2E/DX2 analytically ! ! D51 D(5,2,11,17) -158.4923 calculate D2E/DX2 analytically ! ! D52 D(5,2,11,23) -154.4018 calculate D2E/DX2 analytically ! ! D53 D(2,3,4,6) -173.6775 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,10) 77.7491 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,13) 98.4382 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,17) -19.5786 calculate D2E/DX2 analytically ! ! D57 D(8,3,4,6) 13.5356 calculate D2E/DX2 analytically ! ! D58 D(8,3,4,10) -95.0378 calculate D2E/DX2 analytically ! ! D59 D(8,3,4,13) -74.3487 calculate D2E/DX2 analytically ! ! D60 D(8,3,4,17) 167.6346 calculate D2E/DX2 analytically ! ! D61 D(2,3,9,6) -140.2907 calculate D2E/DX2 analytically ! ! D62 D(2,3,9,10) -125.061 calculate D2E/DX2 analytically ! ! D63 D(2,3,9,11) 0.0 calculate D2E/DX2 analytically ! ! D64 D(2,3,9,13) 120.714 calculate D2E/DX2 analytically ! ! D65 D(2,3,9,17) -69.8524 calculate D2E/DX2 analytically ! ! D66 D(2,3,9,23) -73.9429 calculate D2E/DX2 analytically ! ! D67 D(8,3,9,6) 88.054 calculate D2E/DX2 analytically ! ! D68 D(8,3,9,10) 103.2837 calculate D2E/DX2 analytically ! ! D69 D(8,3,9,11) -131.6553 calculate D2E/DX2 analytically ! ! D70 D(8,3,9,13) -10.9413 calculate D2E/DX2 analytically ! ! D71 D(8,3,9,17) 158.4923 calculate D2E/DX2 analytically ! ! D72 D(8,3,9,23) 154.4018 calculate D2E/DX2 analytically ! ! D73 D(3,4,13,16) 114.7618 calculate D2E/DX2 analytically ! ! D74 D(3,4,13,20) -19.1344 calculate D2E/DX2 analytically ! ! D75 D(6,4,13,16) -9.3719 calculate D2E/DX2 analytically ! ! D76 D(6,4,13,20) -143.2681 calculate D2E/DX2 analytically ! ! D77 D(10,4,13,16) -87.7349 calculate D2E/DX2 analytically ! ! D78 D(10,4,13,20) 138.3689 calculate D2E/DX2 analytically ! ! D79 D(17,4,13,16) -139.5928 calculate D2E/DX2 analytically ! ! D80 D(17,4,13,20) 86.511 calculate D2E/DX2 analytically ! ! D81 D(3,4,17,1) 29.395 calculate D2E/DX2 analytically ! ! D82 D(3,4,17,11) 82.4781 calculate D2E/DX2 analytically ! ! D83 D(3,4,17,12) 92.2712 calculate D2E/DX2 analytically ! ! D84 D(3,4,17,22) -83.4309 calculate D2E/DX2 analytically ! ! D85 D(3,4,17,23) 154.9674 calculate D2E/DX2 analytically ! ! D86 D(6,4,17,1) -176.3885 calculate D2E/DX2 analytically ! ! D87 D(6,4,17,11) -123.3054 calculate D2E/DX2 analytically ! ! D88 D(6,4,17,12) -113.5122 calculate D2E/DX2 analytically ! ! D89 D(6,4,17,22) 70.7856 calculate D2E/DX2 analytically ! ! D90 D(6,4,17,23) -50.8161 calculate D2E/DX2 analytically ! ! D91 D(13,4,17,1) -63.0163 calculate D2E/DX2 analytically ! ! D92 D(13,4,17,11) -9.9332 calculate D2E/DX2 analytically ! ! D93 D(13,4,17,12) -0.1401 calculate D2E/DX2 analytically ! ! D94 D(13,4,17,22) -175.8422 calculate D2E/DX2 analytically ! ! D95 D(13,4,17,23) 62.5561 calculate D2E/DX2 analytically ! ! D96 D(17,9,10,4) -34.5593 calculate D2E/DX2 analytically ! ! D97 D(3,9,11,1) -26.7473 calculate D2E/DX2 analytically ! ! D98 D(3,9,11,2) 0.0 calculate D2E/DX2 analytically ! ! D99 D(3,9,11,7) -34.7473 calculate D2E/DX2 analytically ! ! D100 D(3,9,11,12) -125.6595 calculate D2E/DX2 analytically ! ! D101 D(3,9,11,14) 82.7564 calculate D2E/DX2 analytically ! ! D102 D(4,9,11,1) 0.0 calculate D2E/DX2 analytically ! ! D103 D(4,9,11,2) 26.7473 calculate D2E/DX2 analytically ! ! D104 D(4,9,11,7) -8.0 calculate D2E/DX2 analytically ! ! D105 D(4,9,11,12) -98.9122 calculate D2E/DX2 analytically ! ! D106 D(4,9,11,14) 109.5037 calculate D2E/DX2 analytically ! ! D107 D(6,9,11,1) 8.0 calculate D2E/DX2 analytically ! ! D108 D(6,9,11,2) 34.7473 calculate D2E/DX2 analytically ! ! D109 D(6,9,11,7) 0.0 calculate D2E/DX2 analytically ! ! D110 D(6,9,11,12) -90.9122 calculate D2E/DX2 analytically ! ! D111 D(6,9,11,14) 117.5036 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,1) 98.9121 calculate D2E/DX2 analytically ! ! D113 D(10,9,11,2) 125.6595 calculate D2E/DX2 analytically ! ! D114 D(10,9,11,7) 90.9122 calculate D2E/DX2 analytically ! ! D115 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D116 D(10,9,11,14) -151.5842 calculate D2E/DX2 analytically ! ! D117 D(13,9,11,1) -109.5037 calculate D2E/DX2 analytically ! ! D118 D(13,9,11,2) -82.7564 calculate D2E/DX2 analytically ! ! D119 D(13,9,11,7) -117.5037 calculate D2E/DX2 analytically ! ! D120 D(13,9,11,12) 151.5841 calculate D2E/DX2 analytically ! ! D121 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D122 D(3,9,13,16) 105.4533 calculate D2E/DX2 analytically ! ! D123 D(3,9,13,20) -75.2701 calculate D2E/DX2 analytically ! ! D124 D(6,9,13,16) 58.7435 calculate D2E/DX2 analytically ! ! D125 D(6,9,13,20) -121.98 calculate D2E/DX2 analytically ! ! D126 D(10,9,13,16) -15.2457 calculate D2E/DX2 analytically ! ! D127 D(10,9,13,20) 164.0308 calculate D2E/DX2 analytically ! ! D128 D(11,9,13,16) -168.3718 calculate D2E/DX2 analytically ! ! D129 D(11,9,13,20) 10.9047 calculate D2E/DX2 analytically ! ! D130 D(17,9,13,16) 94.2573 calculate D2E/DX2 analytically ! ! D131 D(17,9,13,20) -86.4662 calculate D2E/DX2 analytically ! ! D132 D(23,9,13,16) 72.4518 calculate D2E/DX2 analytically ! ! D133 D(23,9,13,20) -108.2717 calculate D2E/DX2 analytically ! ! D134 D(3,9,17,1) 70.6165 calculate D2E/DX2 analytically ! ! D135 D(3,9,17,12) 129.7426 calculate D2E/DX2 analytically ! ! D136 D(3,9,17,22) -55.3776 calculate D2E/DX2 analytically ! ! D137 D(6,9,17,1) 132.8829 calculate D2E/DX2 analytically ! ! D138 D(6,9,17,12) -167.991 calculate D2E/DX2 analytically ! ! D139 D(6,9,17,22) 6.8888 calculate D2E/DX2 analytically ! ! D140 D(13,9,17,1) 85.1151 calculate D2E/DX2 analytically ! ! D141 D(13,9,17,12) 144.2412 calculate D2E/DX2 analytically ! ! D142 D(13,9,17,22) -40.8789 calculate D2E/DX2 analytically ! ! D143 D(17,11,12,1) 34.5593 calculate D2E/DX2 analytically ! ! D144 D(2,11,14,15) -105.4533 calculate D2E/DX2 analytically ! ! D145 D(2,11,14,18) 75.2701 calculate D2E/DX2 analytically ! ! D146 D(7,11,14,15) -58.7435 calculate D2E/DX2 analytically ! ! D147 D(7,11,14,18) 121.98 calculate D2E/DX2 analytically ! ! D148 D(9,11,14,15) 168.3718 calculate D2E/DX2 analytically ! ! D149 D(9,11,14,18) -10.9047 calculate D2E/DX2 analytically ! ! D150 D(12,11,14,15) 15.2458 calculate D2E/DX2 analytically ! ! D151 D(12,11,14,18) -164.0308 calculate D2E/DX2 analytically ! ! D152 D(17,11,14,15) -94.2573 calculate D2E/DX2 analytically ! ! D153 D(17,11,14,18) 86.4662 calculate D2E/DX2 analytically ! ! D154 D(23,11,14,15) -72.4518 calculate D2E/DX2 analytically ! ! D155 D(23,11,14,18) 108.2716 calculate D2E/DX2 analytically ! ! D156 D(2,11,17,4) -70.6165 calculate D2E/DX2 analytically ! ! D157 D(2,11,17,10) -129.7426 calculate D2E/DX2 analytically ! ! D158 D(2,11,17,22) 55.3776 calculate D2E/DX2 analytically ! ! D159 D(7,11,17,4) -132.8829 calculate D2E/DX2 analytically ! ! D160 D(7,11,17,10) 167.991 calculate D2E/DX2 analytically ! ! D161 D(7,11,17,22) -6.8888 calculate D2E/DX2 analytically ! ! D162 D(14,11,17,4) -85.1151 calculate D2E/DX2 analytically ! ! D163 D(14,11,17,10) -144.2412 calculate D2E/DX2 analytically ! ! D164 D(14,11,17,22) 40.879 calculate D2E/DX2 analytically ! ! D165 D(17,11,23,9) -86.5521 calculate D2E/DX2 analytically ! ! D166 D(4,13,20,18) -65.6943 calculate D2E/DX2 analytically ! ! D167 D(4,13,20,21) 117.5806 calculate D2E/DX2 analytically ! ! D168 D(9,13,20,18) -11.062 calculate D2E/DX2 analytically ! ! D169 D(9,13,20,21) 172.2128 calculate D2E/DX2 analytically ! ! D170 D(16,13,20,18) 168.2316 calculate D2E/DX2 analytically ! ! D171 D(16,13,20,21) -8.4936 calculate D2E/DX2 analytically ! ! D172 D(1,14,18,19) -117.5806 calculate D2E/DX2 analytically ! ! D173 D(1,14,18,20) 65.6943 calculate D2E/DX2 analytically ! ! D174 D(11,14,18,19) -172.2128 calculate D2E/DX2 analytically ! ! D175 D(11,14,18,20) 11.062 calculate D2E/DX2 analytically ! ! D176 D(15,14,18,19) 8.4936 calculate D2E/DX2 analytically ! ! D177 D(15,14,18,20) -168.2316 calculate D2E/DX2 analytically ! ! D178 D(14,18,20,13) 0.0 calculate D2E/DX2 analytically ! ! D179 D(14,18,20,21) 176.5129 calculate D2E/DX2 analytically ! ! D180 D(19,18,20,13) -176.5129 calculate D2E/DX2 analytically ! ! D181 D(19,18,20,21) 0.0 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 -1.679765 1.153851 0.137735 2 6 0 -1.260938 0.698560 1.401958 3 6 0 -1.260904 -0.698617 1.401959 4 6 0 -1.679711 -1.153930 0.137737 5 1 0 -0.880597 1.328174 2.196547 6 1 0 -1.863509 -2.194082 -0.103008 7 1 0 -1.863613 2.193994 -0.103012 8 1 0 -0.880534 -1.328212 2.196550 9 6 0 0.070848 -0.706263 -1.097152 10 1 0 -0.346276 -1.244823 -1.941614 11 6 0 0.070814 0.706265 -1.097154 12 1 0 -0.346334 1.244804 -1.941616 13 6 0 1.109579 -1.455843 -0.361802 14 6 0 1.109510 1.455895 -0.361804 15 8 0 1.277420 2.661445 -0.497295 16 8 0 1.277546 -2.661385 -0.497291 17 6 0 -2.407295 -0.000057 -0.513659 18 6 0 1.974211 0.672013 0.557991 19 1 0 2.642902 1.252062 1.187747 20 6 0 1.974243 -0.671919 0.557992 21 1 0 2.642961 -1.251935 1.187748 22 1 0 -3.447195 -0.000082 -0.149710 23 1 0 -2.431973 -0.000059 -1.603560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407468 0.000000 3 C 2.281522 1.397176 0.000000 4 C 2.307781 2.281522 1.407468 0.000000 5 H 2.215348 1.082795 2.209951 3.322367 0.000000 6 H 3.361603 3.315930 2.205556 1.083355 4.319764 7 H 1.083355 2.205556 3.315930 3.361603 2.646495 8 H 3.322367 2.209951 1.082795 2.215348 2.656386 9 C 2.837185 3.161128 2.831816 2.188564 3.986558 10 H 3.443186 3.974018 3.509184 2.471844 4.902060 11 C 2.188564 2.831816 3.161128 2.837185 3.484311 12 H 2.471844 3.509184 3.974018 3.443186 4.173342 13 C 3.852334 3.656726 3.050153 2.849706 4.272786 14 C 2.849706 3.050153 3.656726 3.852334 3.243763 15 O 3.379504 3.728718 4.619553 4.868775 3.700194 16 O 4.868775 4.619553 3.728718 3.379504 5.275503 17 C 1.511661 2.339186 2.339186 1.511661 3.382340 18 C 3.709492 3.343527 3.613431 4.106316 3.356389 19 H 4.449452 3.948698 4.369295 5.057302 3.665858 20 C 4.106316 3.613431 3.343527 3.709492 3.851668 21 H 5.057302 4.369295 3.948698 4.449452 4.482199 22 H 2.130256 2.770468 2.770468 2.130256 3.722447 23 H 2.220232 3.300383 3.300383 2.220232 4.314138 6 7 8 9 10 6 H 0.000000 7 H 4.388076 0.000000 8 H 2.646495 4.319764 0.000000 9 C 2.635083 3.625182 3.484311 0.000000 10 H 2.565845 4.184284 4.173342 1.084968 0.000000 11 C 3.625182 2.635083 3.986558 1.412528 2.166523 12 H 4.184285 2.565845 4.902061 2.166523 2.489627 13 C 3.074284 4.714674 3.243764 1.477015 2.158668 14 C 4.714674 3.074284 4.272786 2.508881 3.450940 15 O 5.796295 3.200008 5.275502 3.627272 4.470054 16 O 3.200008 5.796295 3.700194 2.374544 2.594131 17 C 2.297408 2.297408 3.382340 2.642042 2.799339 18 C 4.835237 4.181177 3.851668 2.874359 3.912410 19 H 5.818049 4.781419 4.482198 3.958695 4.996251 20 C 4.181177 4.835237 3.356389 2.522617 3.458477 21 H 4.781419 5.818050 3.665859 3.483432 4.327644 22 H 2.706267 2.706267 3.722447 3.711194 3.791570 23 H 2.718188 2.718188 4.314138 2.649393 2.452316 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 C 2.508881 3.450940 0.000000 14 C 1.477015 2.158668 2.911738 0.000000 15 O 2.374544 2.594131 4.122934 1.224705 0.000000 16 O 3.627272 4.470053 1.224705 4.122934 5.322830 17 C 2.642042 2.799340 3.809301 3.809301 4.545436 18 C 2.522617 3.458477 2.474142 1.486002 2.357326 19 H 3.483432 4.327644 3.476339 2.189508 2.586555 20 C 2.874359 3.912410 1.486003 2.474142 3.565180 21 H 3.958695 4.996251 2.189508 3.476339 4.474217 22 H 3.711194 3.791570 4.788362 4.788362 5.433831 23 H 2.649393 2.452316 4.025401 4.025401 4.697554 16 17 18 19 20 16 O 0.000000 17 C 4.545436 0.000000 18 C 3.565180 4.560451 0.000000 19 H 4.474217 5.474219 1.086368 0.000000 20 C 2.357326 4.560451 1.343932 2.131994 0.000000 21 H 2.586555 5.474219 2.131994 2.503998 1.086368 22 H 5.433831 1.101749 5.508557 6.359712 5.508557 23 H 4.697554 1.090180 4.953629 5.925669 4.953629 21 22 23 21 H 0.000000 22 H 6.359712 0.000000 23 H 5.925669 1.773233 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706662 1.153890 0.039288 2 6 0 -1.381686 0.698588 1.330820 3 6 0 -1.381686 -0.698588 1.330821 4 6 0 -1.706662 -1.153890 0.039288 5 1 0 -1.060627 1.328193 2.151165 6 1 0 -1.872334 -2.194038 -0.214291 7 1 0 -1.872334 2.194038 -0.214291 8 1 0 -1.060627 -1.328193 2.151165 9 6 0 0.129756 -0.706264 -1.063896 10 1 0 -0.224327 -1.244814 -1.936675 11 6 0 0.129756 0.706264 -1.063896 12 1 0 -0.224327 1.244814 -1.936675 13 6 0 1.111744 -1.455869 -0.254350 14 6 0 1.111744 1.455869 -0.254350 15 8 0 1.289167 2.661415 -0.377159 16 8 0 1.289167 -2.661415 -0.377159 17 6 0 -2.384489 0.000000 -0.663710 18 6 0 1.906644 0.671966 0.726381 19 1 0 2.527364 1.251999 1.403481 20 6 0 1.906644 -0.671966 0.726381 21 1 0 2.527364 -1.251999 1.403481 22 1 0 -3.448279 0.000000 -0.377003 23 1 0 -2.329170 0.000000 -1.752485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0504726 0.9873373 0.6669786 Standard basis: 6-311G(2d,p) (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.225123168846 2.180536621154 0.074243823755 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.225123168846 2.180536621154 0.074243823755 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.225123168846 2.180536621154 0.074243823755 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 SP 1 bf 10 - 13 -3.225123168846 2.180536621154 0.074243823755 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 5 D 1 bf 14 - 18 -3.225123168846 2.180536621154 0.074243823755 0.1252000000D+01 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 19 - 23 -3.225123168846 2.180536621154 0.074243823755 0.3130000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 6 bf 24 - 24 -2.611007803389 1.320140402158 2.514886259401 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C2 Shell 8 SP 3 bf 25 - 28 -2.611007803389 1.320140402158 2.514886259401 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C2 Shell 9 SP 1 bf 29 - 32 -2.611007803389 1.320140402158 2.514886259401 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 10 SP 1 bf 33 - 36 -2.611007803389 1.320140402158 2.514886259401 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 11 D 1 bf 37 - 41 -2.611007803389 1.320140402158 2.514886259401 0.1252000000D+01 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 42 - 46 -2.611007803389 1.320140402158 2.514886259401 0.3130000000D+00 0.1000000000D+01 Atom C3 Shell 13 S 6 bf 47 - 47 -2.611007887001 -1.320139994012 2.514886463719 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C3 Shell 14 SP 3 bf 48 - 51 -2.611007887001 -1.320139994012 2.514886463719 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C3 Shell 15 SP 1 bf 52 - 55 -2.611007887001 -1.320139994012 2.514886463719 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 16 SP 1 bf 56 - 59 -2.611007887001 -1.320139994012 2.514886463719 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 17 D 1 bf 60 - 64 -2.611007887001 -1.320139994012 2.514886463719 0.1252000000D+01 0.1000000000D+01 Atom C3 Shell 18 D 1 bf 65 - 69 -2.611007887001 -1.320139994012 2.514886463719 0.3130000000D+00 0.1000000000D+01 Atom C4 Shell 19 S 6 bf 70 - 70 -3.225123252680 -2.180536613897 0.074244181687 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C4 Shell 20 SP 3 bf 71 - 74 -3.225123252680 -2.180536613897 0.074244181687 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C4 Shell 21 SP 1 bf 75 - 78 -3.225123252680 -2.180536613897 0.074244181687 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 22 SP 1 bf 79 - 82 -3.225123252680 -2.180536613897 0.074244181687 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 23 D 1 bf 83 - 87 -3.225123252680 -2.180536613897 0.074244181687 0.1252000000D+01 0.1000000000D+01 Atom C4 Shell 24 D 1 bf 88 - 92 -3.225123252680 -2.180536613897 0.074244181687 0.3130000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 93 - 93 -2.004294842240 2.509921357006 4.065112515325 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H5 Shell 26 S 1 bf 94 - 94 -2.004294842240 2.509921357006 4.065112515325 0.3258400000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 95 - 95 -2.004294842240 2.509921357006 4.065112515325 0.1027410000D+00 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 96 - 98 -2.004294842240 2.509921357006 4.065112515325 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 29 S 3 bf 99 - 99 -3.538198043810 -4.146131341405 -0.404950758796 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H6 Shell 30 S 1 bf 100 - 100 -3.538198043810 -4.146131341405 -0.404950758796 0.3258400000D+00 0.1000000000D+01 Atom H6 Shell 31 S 1 bf 101 - 101 -3.538198043810 -4.146131341405 -0.404950758796 0.1027410000D+00 0.1000000000D+01 Atom H6 Shell 32 P 1 bf 102 - 104 -3.538198043810 -4.146131341405 -0.404950758796 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 33 S 3 bf 105 - 105 -3.538198164707 4.146131278850 -0.404951465949 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H7 Shell 34 S 1 bf 106 - 106 -3.538198164707 4.146131278850 -0.404951465949 0.3258400000D+00 0.1000000000D+01 Atom H7 Shell 35 S 1 bf 107 - 107 -3.538198164707 4.146131278850 -0.404951465949 0.1027410000D+00 0.1000000000D+01 Atom H7 Shell 36 P 1 bf 108 - 110 -3.538198164707 4.146131278850 -0.404951465949 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 37 S 3 bf 111 - 111 -2.004294969466 -2.509920731315 4.065112913479 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H8 Shell 38 S 1 bf 112 - 112 -2.004294969466 -2.509920731315 4.065112913479 0.3258400000D+00 0.1000000000D+01 Atom H8 Shell 39 S 1 bf 113 - 113 -2.004294969466 -2.509920731315 4.065112913479 0.1027410000D+00 0.1000000000D+01 Atom H8 Shell 40 P 1 bf 114 - 116 -2.004294969466 -2.509920731315 4.065112913479 0.7500000000D+00 0.1000000000D+01 Atom C9 Shell 41 S 6 bf 117 - 117 0.245202919138 -1.334645507626 -2.010471137293 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C9 Shell 42 SP 3 bf 118 - 121 0.245202919138 -1.334645507626 -2.010471137293 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C9 Shell 43 SP 1 bf 122 - 125 0.245202919138 -1.334645507626 -2.010471137293 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 44 SP 1 bf 126 - 129 0.245202919138 -1.334645507626 -2.010471137293 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 45 D 1 bf 130 - 134 0.245202919138 -1.334645507626 -2.010471137293 0.1252000000D+01 0.1000000000D+01 Atom C9 Shell 46 D 1 bf 135 - 139 0.245202919138 -1.334645507626 -2.010471137293 0.3130000000D+00 0.1000000000D+01 Atom H10 Shell 47 S 3 bf 140 - 140 -0.423916892491 -2.352357076876 -3.659785291519 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H10 Shell 48 S 1 bf 141 - 141 -0.423916892491 -2.352357076876 -3.659785291519 0.3258400000D+00 0.1000000000D+01 Atom H10 Shell 49 S 1 bf 142 - 142 -0.423916892491 -2.352357076876 -3.659785291519 0.1027410000D+00 0.1000000000D+01 Atom H10 Shell 50 P 1 bf 143 - 145 -0.423916892491 -2.352357076876 -3.659785291519 0.7500000000D+00 0.1000000000D+01 Atom C11 Shell 51 S 6 bf 146 - 146 0.245203029232 1.334645521109 -2.010471261758 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C11 Shell 52 SP 3 bf 147 - 150 0.245203029232 1.334645521109 -2.010471261758 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C11 Shell 53 SP 1 bf 151 - 154 0.245203029232 1.334645521109 -2.010471261758 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 54 SP 1 bf 155 - 158 0.245203029232 1.334645521109 -2.010471261758 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 55 D 1 bf 159 - 163 0.245203029232 1.334645521109 -2.010471261758 0.1252000000D+01 0.1000000000D+01 Atom C11 Shell 56 D 1 bf 164 - 168 0.245203029232 1.334645521109 -2.010471261758 0.3130000000D+00 0.1000000000D+01 Atom H12 Shell 57 S 3 bf 169 - 169 -0.423916427921 2.352357007010 -3.659785576303 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H12 Shell 58 S 1 bf 170 - 170 -0.423916427921 2.352357007010 -3.659785576303 0.3258400000D+00 0.1000000000D+01 Atom H12 Shell 59 S 1 bf 171 - 171 -0.423916427921 2.352357007010 -3.659785576303 0.1027410000D+00 0.1000000000D+01 Atom H12 Shell 60 P 1 bf 172 - 174 -0.423916427921 2.352357007010 -3.659785576303 0.7500000000D+00 0.1000000000D+01 Atom C13 Shell 61 S 6 bf 175 - 175 2.100891964491 -2.751193526125 -0.480652043455 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C13 Shell 62 SP 3 bf 176 - 179 2.100891964491 -2.751193526125 -0.480652043455 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C13 Shell 63 SP 1 bf 180 - 183 2.100891964491 -2.751193526125 -0.480652043455 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 64 SP 1 bf 184 - 187 2.100891964491 -2.751193526125 -0.480652043455 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 65 D 1 bf 188 - 192 2.100891964491 -2.751193526125 -0.480652043455 0.1252000000D+01 0.1000000000D+01 Atom C13 Shell 66 D 1 bf 193 - 197 2.100891964491 -2.751193526125 -0.480652043455 0.3130000000D+00 0.1000000000D+01 Atom C14 Shell 67 S 6 bf 198 - 198 2.100892096143 2.751193418160 -0.480651974273 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C14 Shell 68 SP 3 bf 199 - 202 2.100892096143 2.751193418160 -0.480651974273 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C14 Shell 69 SP 1 bf 203 - 206 2.100892096143 2.751193418160 -0.480651974273 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 70 SP 1 bf 207 - 210 2.100892096143 2.751193418160 -0.480651974273 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 71 D 1 bf 211 - 215 2.100892096143 2.751193418160 -0.480651974273 0.1252000000D+01 0.1000000000D+01 Atom C14 Shell 72 D 1 bf 216 - 220 2.100892096143 2.751193418160 -0.480651974273 0.3130000000D+00 0.1000000000D+01 Atom O15 Shell 73 S 6 bf 221 - 221 2.436172136384 5.029345679772 -0.712726875574 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O15 Shell 74 SP 3 bf 222 - 225 2.436172136384 5.029345679772 -0.712726875574 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O15 Shell 75 SP 1 bf 226 - 229 2.436172136384 5.029345679772 -0.712726875574 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 76 SP 1 bf 230 - 233 2.436172136384 5.029345679772 -0.712726875574 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 77 D 1 bf 234 - 238 2.436172136384 5.029345679772 -0.712726875574 0.2584000000D+01 0.1000000000D+01 Atom O15 Shell 78 D 1 bf 239 - 243 2.436172136384 5.029345679772 -0.712726875574 0.6460000000D+00 0.1000000000D+01 Atom O16 Shell 79 S 6 bf 244 - 244 2.436171974226 -5.029345800746 -0.712726872403 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O16 Shell 80 SP 3 bf 245 - 248 2.436171974226 -5.029345800746 -0.712726872403 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O16 Shell 81 SP 1 bf 249 - 252 2.436171974226 -5.029345800746 -0.712726872403 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 82 SP 1 bf 253 - 256 2.436171974226 -5.029345800746 -0.712726872403 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 83 D 1 bf 257 - 261 2.436171974226 -5.029345800746 -0.712726872403 0.2584000000D+01 0.1000000000D+01 Atom O16 Shell 84 D 1 bf 262 - 266 2.436171974226 -5.029345800746 -0.712726872403 0.6460000000D+00 0.1000000000D+01 Atom C17 Shell 85 S 6 bf 267 - 267 -4.506030891668 -0.000000086110 -1.254229425281 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C17 Shell 86 SP 3 bf 268 - 271 -4.506030891668 -0.000000086110 -1.254229425281 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C17 Shell 87 SP 1 bf 272 - 275 -4.506030891668 -0.000000086110 -1.254229425281 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 88 SP 1 bf 276 - 279 -4.506030891668 -0.000000086110 -1.254229425281 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 89 D 1 bf 280 - 284 -4.506030891668 -0.000000086110 -1.254229425281 0.1252000000D+01 0.1000000000D+01 Atom C17 Shell 90 D 1 bf 285 - 289 -4.506030891668 -0.000000086110 -1.254229425281 0.3130000000D+00 0.1000000000D+01 Atom C18 Shell 91 S 6 bf 290 - 290 3.603035773616 1.269831313250 1.372660734599 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C18 Shell 92 SP 3 bf 291 - 294 3.603035773616 1.269831313250 1.372660734599 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C18 Shell 93 SP 1 bf 295 - 298 3.603035773616 1.269831313250 1.372660734599 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 94 SP 1 bf 299 - 302 3.603035773616 1.269831313250 1.372660734599 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 95 D 1 bf 303 - 307 3.603035773616 1.269831313250 1.372660734599 0.1252000000D+01 0.1000000000D+01 Atom C18 Shell 96 D 1 bf 308 - 312 3.603035773616 1.269831313250 1.372660734599 0.3130000000D+00 0.1000000000D+01 Atom H19 Shell 97 S 3 bf 313 - 313 4.776025915155 2.365934879345 2.652194905168 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H19 Shell 98 S 1 bf 314 - 314 4.776025915155 2.365934879345 2.652194905168 0.3258400000D+00 0.1000000000D+01 Atom H19 Shell 99 S 1 bf 315 - 315 4.776025915155 2.365934879345 2.652194905168 0.1027410000D+00 0.1000000000D+01 Atom H19 Shell 100 P 1 bf 316 - 318 4.776025915155 2.365934879345 2.652194905168 0.7500000000D+00 0.1000000000D+01 Atom C20 Shell 101 S 6 bf 319 - 319 3.603035827665 -1.269831435979 1.372660634424 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C20 Shell 102 SP 3 bf 320 - 323 3.603035827665 -1.269831435979 1.372660634424 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C20 Shell 103 SP 1 bf 324 - 327 3.603035827665 -1.269831435979 1.372660634424 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 104 SP 1 bf 328 - 331 3.603035827665 -1.269831435979 1.372660634424 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 105 D 1 bf 332 - 336 3.603035827665 -1.269831435979 1.372660634424 0.1252000000D+01 0.1000000000D+01 Atom C20 Shell 106 D 1 bf 337 - 341 3.603035827665 -1.269831435979 1.372660634424 0.3130000000D+00 0.1000000000D+01 Atom H21 Shell 107 S 3 bf 342 - 342 4.776026053156 -2.365934957266 2.652194762040 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H21 Shell 108 S 1 bf 343 - 343 4.776026053156 -2.365934957266 2.652194762040 0.3258400000D+00 0.1000000000D+01 Atom H21 Shell 109 S 1 bf 344 - 344 4.776026053156 -2.365934957266 2.652194762040 0.1027410000D+00 0.1000000000D+01 Atom H21 Shell 110 P 1 bf 345 - 347 4.776026053156 -2.365934957266 2.652194762040 0.7500000000D+00 0.1000000000D+01 Atom H22 Shell 111 S 3 bf 348 - 348 -6.516303043831 0.000000049967 -0.712432526316 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H22 Shell 112 S 1 bf 349 - 349 -6.516303043831 0.000000049967 -0.712432526316 0.3258400000D+00 0.1000000000D+01 Atom H22 Shell 113 S 1 bf 350 - 350 -6.516303043831 0.000000049967 -0.712432526316 0.1027410000D+00 0.1000000000D+01 Atom H22 Shell 114 P 1 bf 351 - 353 -6.516303043831 0.000000049967 -0.712432526316 0.7500000000D+00 0.1000000000D+01 Atom H23 Shell 115 S 3 bf 354 - 354 -4.401494108926 -0.000000170017 -3.311717026460 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H23 Shell 116 S 1 bf 355 - 355 -4.401494108926 -0.000000170017 -3.311717026460 0.3258400000D+00 0.1000000000D+01 Atom H23 Shell 117 S 1 bf 356 - 356 -4.401494108926 -0.000000170017 -3.311717026460 0.1027410000D+00 0.1000000000D+01 Atom H23 Shell 118 P 1 bf 357 - 359 -4.401494108926 -0.000000170017 -3.311717026460 0.7500000000D+00 0.1000000000D+01 There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 359 symmetry adapted basis functions of A symmetry. 359 basis functions, 574 primitive gaussians, 385 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.2057409094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 359 RedAO= T EigKep= 9.12D-05 NBF= 359 NBsUse= 359 1.00D-06 EigRej= -1.00D+00 NBFU= 359 Initial guess from the checkpoint file: "/Users/tam10/Documents/CompLab/MA_BQN/Endo_TS_6311_full.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -575.692325985 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 359 NBasis= 359 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 359 NOA= 46 NOB= 46 NVA= 313 NVB= 313 **** Warning!!: The largest alpha MO coefficient is 0.15366727D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.00D-14 1.39D-09 XBig12= 2.69D+02 8.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.00D-14 1.39D-09 XBig12= 7.29D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 2.00D-14 1.39D-09 XBig12= 2.19D+00 2.89D-01. 69 vectors produced by pass 3 Test12= 2.00D-14 1.39D-09 XBig12= 9.84D-03 1.39D-02. 69 vectors produced by pass 4 Test12= 2.00D-14 1.39D-09 XBig12= 2.46D-05 8.34D-04. 66 vectors produced by pass 5 Test12= 2.00D-14 1.39D-09 XBig12= 3.72D-08 2.02D-05. 24 vectors produced by pass 6 Test12= 2.00D-14 1.39D-09 XBig12= 3.27D-11 7.84D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.39D-09 XBig12= 3.77D-14 2.49D-08. 1 vectors produced by pass 8 Test12= 2.00D-14 1.39D-09 XBig12= 4.04D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 72 vectors. Isotropic polarizability for W= 0.000000 127.01 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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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 -- -19.10491 -19.10491 -10.26117 -10.26115 -10.21369 Alpha occ. eigenvalues -- -10.21368 -10.20101 -10.20020 -10.19990 -10.19740 Alpha occ. eigenvalues -- -10.19691 -10.19298 -10.19243 -1.03959 -1.03743 Alpha occ. eigenvalues -- -0.89637 -0.84083 -0.77657 -0.73430 -0.73386 Alpha occ. eigenvalues -- -0.69217 -0.63016 -0.59202 -0.58525 -0.55432 Alpha occ. eigenvalues -- -0.54366 -0.50169 -0.49059 -0.47415 -0.47321 Alpha occ. eigenvalues -- -0.45375 -0.42706 -0.41398 -0.41314 -0.40869 Alpha occ. eigenvalues -- -0.40296 -0.40157 -0.39860 -0.38650 -0.37917 Alpha occ. eigenvalues -- -0.33607 -0.29542 -0.26702 -0.26206 -0.25980 Alpha occ. eigenvalues -- -0.24991 Alpha virt. eigenvalues -- -0.09829 -0.04756 -0.03286 0.02619 0.03533 Alpha virt. eigenvalues -- 0.05306 0.05760 0.06432 0.07566 0.07914 Alpha virt. eigenvalues -- 0.08995 0.09588 0.10865 0.12842 0.12938 Alpha virt. eigenvalues -- 0.15868 0.16350 0.17823 0.19030 0.20770 Alpha virt. eigenvalues -- 0.21585 0.22579 0.26025 0.26529 0.27811 Alpha virt. eigenvalues -- 0.30588 0.31350 0.31404 0.32890 0.33564 Alpha virt. eigenvalues -- 0.33825 0.35159 0.35612 0.36816 0.36936 Alpha virt. eigenvalues -- 0.37881 0.39463 0.39511 0.40669 0.41529 Alpha virt. eigenvalues -- 0.44096 0.44244 0.45654 0.47891 0.48417 Alpha virt. eigenvalues -- 0.48701 0.50015 0.50703 0.50717 0.51484 Alpha virt. eigenvalues -- 0.52338 0.53898 0.54505 0.54927 0.55239 Alpha virt. eigenvalues -- 0.55417 0.56527 0.56994 0.57632 0.57822 Alpha virt. eigenvalues -- 0.58277 0.58677 0.60298 0.61431 0.61544 Alpha virt. eigenvalues -- 0.62221 0.63241 0.64439 0.66351 0.67496 Alpha virt. eigenvalues -- 0.67677 0.69672 0.71488 0.73067 0.75579 Alpha virt. eigenvalues -- 0.75757 0.76213 0.77321 0.78141 0.80180 Alpha virt. eigenvalues -- 0.82284 0.82866 0.82960 0.84104 0.86607 Alpha virt. eigenvalues -- 0.88413 0.88722 0.90690 0.90721 0.91277 Alpha virt. eigenvalues -- 0.93042 0.95255 0.95623 0.98387 0.99991 Alpha virt. eigenvalues -- 1.01009 1.03641 1.04533 1.06124 1.08340 Alpha virt. eigenvalues -- 1.09654 1.09796 1.11539 1.12622 1.13936 Alpha virt. eigenvalues -- 1.15555 1.16024 1.17669 1.19548 1.20028 Alpha virt. eigenvalues -- 1.21421 1.21916 1.22628 1.24010 1.24082 Alpha virt. eigenvalues -- 1.27263 1.27339 1.29889 1.30287 1.30875 Alpha virt. eigenvalues -- 1.32398 1.33561 1.33813 1.34345 1.35644 Alpha virt. eigenvalues -- 1.37695 1.38201 1.39296 1.39493 1.40900 Alpha virt. eigenvalues -- 1.41036 1.43017 1.44594 1.44945 1.48703 Alpha virt. eigenvalues -- 1.49070 1.49574 1.54413 1.54684 1.59127 Alpha virt. eigenvalues -- 1.60245 1.61495 1.68390 1.71585 1.71613 Alpha virt. eigenvalues -- 1.73899 1.73926 1.76942 1.79969 1.80083 Alpha virt. eigenvalues -- 1.84420 1.84512 1.86956 1.91942 1.92703 Alpha virt. eigenvalues -- 1.94228 1.95921 1.98689 2.02087 2.05578 Alpha virt. eigenvalues -- 2.09231 2.09330 2.12486 2.16143 2.18452 Alpha virt. eigenvalues -- 2.19448 2.24176 2.24629 2.25188 2.28977 Alpha virt. eigenvalues -- 2.30698 2.31541 2.34346 2.36910 2.38013 Alpha virt. eigenvalues -- 2.43956 2.46764 2.51357 2.51645 2.51996 Alpha virt. eigenvalues -- 2.53469 2.55611 2.56143 2.58814 2.63942 Alpha virt. eigenvalues -- 2.65965 2.67533 2.69438 2.70853 2.72003 Alpha virt. eigenvalues -- 2.73400 2.74182 2.77638 2.77893 2.82202 Alpha virt. eigenvalues -- 2.82330 2.83368 2.87583 2.88310 2.90333 Alpha virt. eigenvalues -- 2.90731 2.93811 2.95507 2.95832 3.01665 Alpha virt. eigenvalues -- 3.04614 3.07745 3.08202 3.12132 3.12958 Alpha virt. eigenvalues -- 3.14455 3.15216 3.15846 3.20188 3.22426 Alpha virt. eigenvalues -- 3.23499 3.25233 3.26935 3.27488 3.29335 Alpha virt. eigenvalues -- 3.35438 3.35901 3.37711 3.38122 3.38614 Alpha virt. eigenvalues -- 3.40402 3.40443 3.40716 3.42480 3.46148 Alpha virt. eigenvalues -- 3.46788 3.49194 3.50230 3.50926 3.51062 Alpha virt. eigenvalues -- 3.53745 3.54616 3.56420 3.57721 3.57873 Alpha virt. eigenvalues -- 3.58696 3.58879 3.60286 3.61764 3.63034 Alpha virt. eigenvalues -- 3.64613 3.65020 3.66380 3.66428 3.67386 Alpha virt. eigenvalues -- 3.68410 3.69059 3.69915 3.70738 3.71891 Alpha virt. eigenvalues -- 3.74032 3.74986 3.75697 3.78642 3.83054 Alpha virt. eigenvalues -- 3.84496 3.87416 3.87973 3.91750 3.92920 Alpha virt. eigenvalues -- 3.96841 3.98210 4.02309 4.02711 4.06920 Alpha virt. eigenvalues -- 4.11614 4.13951 4.19295 4.26007 4.38703 Alpha virt. eigenvalues -- 4.43385 4.46108 4.48482 4.52148 4.53474 Alpha virt. eigenvalues -- 4.60874 4.78003 4.94392 4.94861 4.97559 Alpha virt. eigenvalues -- 5.01764 5.28641 5.42525 5.97828 6.04083 Alpha virt. eigenvalues -- 6.81596 6.83523 6.86540 6.90150 7.04381 Alpha virt. eigenvalues -- 7.06977 7.16572 7.19478 7.23477 7.29413 Alpha virt. eigenvalues -- 23.66251 23.77842 23.87613 23.89819 23.95172 Alpha virt. eigenvalues -- 23.97006 23.99034 24.03915 24.06313 24.10033 Alpha virt. eigenvalues -- 24.18817 50.00450 50.02155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.10491 -19.10491 -10.26117 -10.26115 -10.21369 1 1 C 1S 0.00000 0.00000 -0.00001 0.00000 0.39809 2 2S -0.00002 -0.00001 0.00000 0.00000 0.32744 3 2PX -0.00004 -0.00002 0.00008 0.00004 0.00001 4 2PY 0.00001 0.00000 -0.00002 -0.00001 0.00007 5 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00021 6 3S 0.00020 0.00001 0.00015 0.00021 0.01717 7 3PX 0.00020 0.00013 -0.00026 -0.00018 0.00032 8 3PY -0.00012 0.00000 0.00007 0.00006 -0.00130 9 3PZ -0.00001 0.00002 -0.00011 -0.00013 0.00120 10 4S -0.00034 0.00111 -0.00342 -0.00393 -0.01906 11 4PX -0.00084 -0.00083 -0.00049 0.00010 -0.00426 12 4PY -0.00067 -0.00097 0.00088 0.00212 0.01159 13 4PZ -0.00021 -0.00027 0.00051 0.00011 0.00038 14 5D 0 -0.00002 -0.00002 0.00005 0.00004 0.00001 15 5D+1 -0.00003 0.00000 -0.00005 -0.00005 0.00018 16 5D-1 -0.00002 -0.00001 0.00001 0.00003 -0.00017 17 5D+2 0.00005 0.00004 -0.00004 -0.00008 -0.00049 18 5D-2 0.00001 0.00000 -0.00002 -0.00002 -0.00019 19 6D 0 0.00006 0.00009 -0.00018 -0.00017 0.00086 20 6D+1 0.00008 0.00002 0.00026 0.00015 0.00022 21 6D-1 0.00005 0.00005 0.00009 -0.00004 -0.00060 22 6D+2 -0.00013 -0.00009 0.00027 0.00044 0.00098 23 6D-2 0.00000 0.00009 0.00031 0.00007 0.00070 24 2 C 1S 0.00000 0.00000 -0.00003 -0.00002 0.00489 25 2S 0.00000 0.00001 0.00001 0.00000 0.00403 26 2PX -0.00004 -0.00003 0.00003 0.00005 -0.00014 27 2PY 0.00001 -0.00001 0.00003 -0.00003 0.00034 28 2PZ 0.00003 0.00002 0.00000 0.00000 -0.00035 29 3S 0.00006 -0.00005 -0.00049 -0.00015 0.00107 30 3PX 0.00013 0.00009 -0.00016 -0.00022 0.00044 31 3PY -0.00017 0.00003 -0.00008 0.00002 -0.00200 32 3PZ -0.00013 -0.00011 0.00004 0.00006 0.00090 33 4S 0.00007 -0.00030 0.00502 0.00233 0.01084 34 4PX -0.00020 0.00000 0.00077 0.00016 -0.00027 35 4PY -0.00009 -0.00004 -0.00143 0.00019 -0.00526 36 4PZ 0.00007 0.00018 -0.00167 -0.00119 -0.00299 37 5D 0 0.00000 0.00001 0.00000 -0.00004 -0.00012 38 5D+1 -0.00001 0.00000 0.00005 0.00006 -0.00003 39 5D-1 0.00002 0.00000 -0.00001 0.00001 0.00011 40 5D+2 0.00001 0.00002 -0.00003 -0.00007 -0.00011 41 5D-2 0.00001 0.00002 0.00003 -0.00003 -0.00002 42 6D 0 -0.00019 -0.00013 0.00021 0.00039 -0.00234 43 6D+1 -0.00013 -0.00008 0.00001 0.00004 -0.00133 44 6D-1 -0.00046 -0.00009 0.00040 0.00009 0.00108 45 6D+2 -0.00005 -0.00007 -0.00010 0.00024 -0.00054 46 6D-2 -0.00017 -0.00004 -0.00019 0.00008 0.00067 47 3 C 1S 0.00000 0.00000 0.00003 -0.00002 -0.00489 48 2S 0.00000 0.00001 -0.00001 0.00000 -0.00403 49 2PX 0.00004 -0.00003 -0.00003 0.00005 0.00014 50 2PY 0.00001 0.00001 0.00003 0.00003 0.00034 51 2PZ -0.00003 0.00002 0.00000 0.00000 0.00035 52 3S -0.00006 -0.00005 0.00049 -0.00015 -0.00107 53 3PX -0.00013 0.00009 0.00016 -0.00022 -0.00044 54 3PY -0.00017 -0.00002 -0.00008 -0.00002 -0.00200 55 3PZ 0.00013 -0.00011 -0.00004 0.00006 -0.00090 56 4S -0.00007 -0.00030 -0.00502 0.00233 -0.01084 57 4PX 0.00020 0.00000 -0.00077 0.00016 0.00027 58 4PY -0.00009 0.00004 -0.00143 -0.00019 -0.00526 59 4PZ -0.00007 0.00018 0.00167 -0.00119 0.00299 60 5D 0 0.00000 0.00001 0.00000 -0.00004 0.00012 61 5D+1 0.00001 0.00000 -0.00005 0.00006 0.00003 62 5D-1 0.00002 0.00000 -0.00001 -0.00001 0.00011 63 5D+2 -0.00001 0.00002 0.00003 -0.00007 0.00011 64 5D-2 0.00001 -0.00002 0.00003 0.00003 -0.00002 65 6D 0 0.00019 -0.00013 -0.00021 0.00039 0.00234 66 6D+1 0.00013 -0.00008 -0.00001 0.00004 0.00133 67 6D-1 -0.00046 0.00009 0.00040 -0.00009 0.00108 68 6D+2 0.00005 -0.00007 0.00010 0.00024 0.00054 69 6D-2 -0.00017 0.00004 -0.00019 -0.00008 0.00067 70 4 C 1S 0.00000 0.00000 0.00001 0.00000 -0.39802 71 2S 0.00002 -0.00001 0.00000 0.00000 -0.32738 72 2PX 0.00004 -0.00002 -0.00008 0.00004 -0.00001 73 2PY 0.00001 0.00000 -0.00002 0.00001 0.00007 74 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00021 75 3S -0.00020 0.00001 -0.00015 0.00021 -0.01717 76 3PX -0.00020 0.00013 0.00026 -0.00018 -0.00032 77 3PY -0.00012 0.00000 0.00007 -0.00006 -0.00130 78 3PZ 0.00001 0.00002 0.00011 -0.00013 -0.00120 79 4S 0.00034 0.00110 0.00342 -0.00393 0.01906 80 4PX 0.00084 -0.00083 0.00049 0.00010 0.00426 81 4PY -0.00067 0.00097 0.00088 -0.00212 0.01158 82 4PZ 0.00021 -0.00027 -0.00051 0.00011 -0.00038 83 5D 0 0.00002 -0.00002 -0.00005 0.00004 -0.00001 84 5D+1 0.00003 0.00000 0.00005 -0.00005 -0.00018 85 5D-1 -0.00002 0.00001 0.00001 -0.00003 -0.00017 86 5D+2 -0.00005 0.00004 0.00004 -0.00008 0.00049 87 5D-2 0.00001 0.00000 -0.00002 0.00002 -0.00019 88 6D 0 -0.00006 0.00009 0.00018 -0.00017 -0.00086 89 6D+1 -0.00008 0.00002 -0.00026 0.00015 -0.00022 90 6D-1 0.00005 -0.00005 0.00009 0.00004 -0.00060 91 6D+2 0.00013 -0.00009 -0.00027 0.00044 -0.00098 92 6D-2 0.00000 -0.00009 0.00031 -0.00007 0.00070 93 5 H 1S -0.00001 -0.00003 0.00004 0.00003 -0.00010 94 2S 0.00071 0.00032 -0.00064 -0.00045 0.00095 95 3S -0.00027 -0.00017 0.00042 0.00015 0.00093 96 4PX -0.00004 -0.00001 0.00002 -0.00001 -0.00004 97 4PY -0.00006 -0.00004 0.00009 0.00008 -0.00046 98 4PZ -0.00012 -0.00004 0.00011 0.00008 0.00029 99 6 H 1S 0.00006 -0.00004 0.00000 0.00006 -0.00034 100 2S -0.00050 0.00030 -0.00046 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4PY 0.00000 0.00000 0.00000 0.00000 0.00000 359 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 346 347 348 349 350 346 4PY 0.00069 347 4PZ 0.00000 0.00094 348 22 H 1S 0.00000 0.00000 0.08165 349 2S 0.00000 0.00000 0.08061 0.16138 350 3S 0.00000 0.00000 0.01773 0.05416 0.03911 351 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 352 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 353 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 354 23 H 1S 0.00000 0.00000 -0.00001 -0.00070 -0.00209 355 2S 0.00000 0.00000 -0.00074 -0.00574 -0.00891 356 3S 0.00000 0.00000 -0.00233 -0.00914 -0.00760 357 4PX 0.00000 0.00000 0.00005 0.00045 0.00022 358 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 359 4PZ 0.00000 0.00000 0.00000 -0.00009 -0.00024 351 352 353 354 355 351 4PX 0.00140 352 4PY 0.00000 0.00027 353 4PZ 0.00000 0.00000 0.00035 354 23 H 1S -0.00001 0.00000 0.00005 0.08375 355 2S -0.00016 0.00000 0.00049 0.08400 0.16999 356 3S -0.00023 0.00000 0.00020 0.01830 0.05598 357 4PX 0.00001 0.00000 0.00001 0.00000 0.00000 358 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 359 4PZ 0.00001 0.00000 0.00003 0.00000 0.00000 356 357 358 359 356 3S 0.03759 357 4PX 0.00000 0.00030 358 4PY 0.00000 0.00000 0.00027 359 4PZ 0.00000 0.00000 0.00000 0.00165 Gross orbital populations: 1 1 1 C 1S 1.10351 2 2S 0.88491 3 2PX 0.16723 4 2PY 0.23325 5 2PZ 0.22460 6 3S 0.78531 7 3PX 0.40054 8 3PY 0.51087 9 3PZ 0.50363 10 4S 0.44973 11 4PX 0.30967 12 4PY 0.21062 13 4PZ 0.21831 14 5D 0 0.00417 15 5D+1 0.00207 16 5D-1 0.00351 17 5D+2 0.00267 18 5D-2 0.00183 19 6D 0 0.02107 20 6D+1 0.02172 21 6D-1 0.01837 22 6D+2 0.02297 23 6D-2 0.01164 24 2 C 1S 1.10328 25 2S 0.88523 26 2PX 0.18221 27 2PY 0.23929 28 2PZ 0.22900 29 3S 0.77746 30 3PX 0.42706 31 3PY 0.52004 32 3PZ 0.49947 33 4S 0.39225 34 4PX 0.34307 35 4PY 0.16566 36 4PZ 0.17409 37 5D 0 0.00434 38 5D+1 0.00169 39 5D-1 0.00452 40 5D+2 0.00286 41 5D-2 0.00194 42 6D 0 0.01065 43 6D+1 0.00959 44 6D-1 0.02312 45 6D+2 0.00679 46 6D-2 0.01649 47 3 C 1S 1.10328 48 2S 0.88523 49 2PX 0.18221 50 2PY 0.23929 51 2PZ 0.22900 52 3S 0.77746 53 3PX 0.42706 54 3PY 0.52004 55 3PZ 0.49947 56 4S 0.39225 57 4PX 0.34307 58 4PY 0.16566 59 4PZ 0.17409 60 5D 0 0.00434 61 5D+1 0.00169 62 5D-1 0.00452 63 5D+2 0.00286 64 5D-2 0.00194 65 6D 0 0.01065 66 6D+1 0.00959 67 6D-1 0.02312 68 6D+2 0.00679 69 6D-2 0.01649 70 4 C 1S 1.10351 71 2S 0.88491 72 2PX 0.16723 73 2PY 0.23325 74 2PZ 0.22460 75 3S 0.78531 76 3PX 0.40054 77 3PY 0.51087 78 3PZ 0.50363 79 4S 0.44973 80 4PX 0.30967 81 4PY 0.21062 82 4PZ 0.21831 83 5D 0 0.00417 84 5D+1 0.00207 85 5D-1 0.00351 86 5D+2 0.00267 87 5D-2 0.00183 88 6D 0 0.02107 89 6D+1 0.02172 90 6D-1 0.01837 91 6D+2 0.02297 92 6D-2 0.01164 93 5 H 1S 0.27859 94 2S 0.51811 95 3S 0.11007 96 4PX 0.00710 97 4PY 0.00864 98 4PZ 0.01218 99 6 H 1S 0.27835 100 2S 0.50998 101 3S 0.10692 102 4PX 0.00558 103 4PY 0.01766 104 4PZ 0.00513 105 7 H 1S 0.27835 106 2S 0.50998 107 3S 0.10692 108 4PX 0.00558 109 4PY 0.01766 110 4PZ 0.00513 111 8 H 1S 0.27859 112 2S 0.51811 113 3S 0.11007 114 4PX 0.00710 115 4PY 0.00864 116 4PZ 0.01218 117 9 C 1S 1.10338 118 2S 0.88504 119 2PX 0.19187 120 2PY 0.23573 121 2PZ 0.21025 122 3S 0.77210 123 3PX 0.45692 124 3PY 0.52463 125 3PZ 0.47928 126 4S 0.43532 127 4PX 0.30336 128 4PY 0.18040 129 4PZ 0.28506 130 5D 0 0.00205 131 5D+1 0.00192 132 5D-1 0.00347 133 5D+2 0.00339 134 5D-2 0.00284 135 6D 0 0.00792 136 6D+1 0.01134 137 6D-1 0.02502 138 6D+2 0.01356 139 6D-2 0.02541 140 10 H 1S 0.27863 141 2S 0.51025 142 3S 0.11660 143 4PX 0.00687 144 4PY 0.00720 145 4PZ 0.01339 146 11 C 1S 1.10338 147 2S 0.88504 148 2PX 0.19187 149 2PY 0.23573 150 2PZ 0.21025 151 3S 0.77210 152 3PX 0.45692 153 3PY 0.52463 154 3PZ 0.47928 155 4S 0.43532 156 4PX 0.30336 157 4PY 0.18040 158 4PZ 0.28506 159 5D 0 0.00205 160 5D+1 0.00192 161 5D-1 0.00347 162 5D+2 0.00339 163 5D-2 0.00284 164 6D 0 0.00792 165 6D+1 0.01134 166 6D-1 0.02502 167 6D+2 0.01356 168 6D-2 0.02541 169 12 H 1S 0.27863 170 2S 0.51025 171 3S 0.11660 172 4PX 0.00687 173 4PY 0.00720 174 4PZ 0.01339 175 13 C 1S 1.10358 176 2S 0.88502 177 2PX 0.19000 178 2PY 0.24329 179 2PZ 0.19217 180 3S 0.79118 181 3PX 0.44554 182 3PY 0.47181 183 3PZ 0.44819 184 4S 0.19456 185 4PX 0.13120 186 4PY 0.06453 187 4PZ 0.16480 188 5D 0 0.00377 189 5D+1 0.00232 190 5D-1 0.01113 191 5D+2 0.00822 192 5D-2 0.01085 193 6D 0 0.02444 194 6D+1 0.01588 195 6D-1 0.05033 196 6D+2 0.03766 197 6D-2 0.05050 198 14 C 1S 1.10358 199 2S 0.88502 200 2PX 0.19000 201 2PY 0.24329 202 2PZ 0.19217 203 3S 0.79118 204 3PX 0.44554 205 3PY 0.47181 206 3PZ 0.44819 207 4S 0.19456 208 4PX 0.13120 209 4PY 0.06453 210 4PZ 0.16480 211 5D 0 0.00377 212 5D+1 0.00232 213 5D-1 0.01113 214 5D+2 0.00822 215 5D-2 0.01085 216 6D 0 0.02444 217 6D+1 0.01588 218 6D-1 0.05033 219 6D+2 0.03766 220 6D-2 0.05050 221 15 O 1S 1.08394 222 2S 0.90902 223 2PX 0.32949 224 2PY 0.30615 225 2PZ 0.33481 226 3S 1.02237 227 3PX 0.66756 228 3PY 0.64159 229 3PZ 0.67750 230 4S 0.80281 231 4PX 0.57670 232 4PY 0.45676 233 4PZ 0.57955 234 5D 0 0.00047 235 5D+1 0.00003 236 5D-1 0.00063 237 5D+2 0.00133 238 5D-2 0.00067 239 6D 0 0.00271 240 6D+1 0.00052 241 6D-1 0.00943 242 6D+2 0.00789 243 6D-2 0.00965 244 16 O 1S 1.08394 245 2S 0.90902 246 2PX 0.32949 247 2PY 0.30615 248 2PZ 0.33481 249 3S 1.02237 250 3PX 0.66756 251 3PY 0.64159 252 3PZ 0.67750 253 4S 0.80281 254 4PX 0.57670 255 4PY 0.45676 256 4PZ 0.57955 257 5D 0 0.00047 258 5D+1 0.00003 259 5D-1 0.00063 260 5D+2 0.00133 261 5D-2 0.00067 262 6D 0 0.00271 263 6D+1 0.00052 264 6D-1 0.00943 265 6D+2 0.00789 266 6D-2 0.00965 267 17 C 1S 1.10323 268 2S 0.88528 269 2PX 0.21821 270 2PY 0.20595 271 2PZ 0.22656 272 3S 0.76320 273 3PX 0.50080 274 3PY 0.48882 275 3PZ 0.50399 276 4S 0.33472 277 4PX 0.25757 278 4PY 0.22066 279 4PZ 0.22274 280 5D 0 0.00432 281 5D+1 0.00166 282 5D-1 0.00301 283 5D+2 0.00316 284 5D-2 0.00303 285 6D 0 0.02074 286 6D+1 0.00785 287 6D-1 0.01681 288 6D+2 0.02038 289 6D-2 0.01685 290 18 C 1S 1.10335 291 2S 0.88510 292 2PX 0.19237 293 2PY 0.25301 294 2PZ 0.20036 295 3S 0.78663 296 3PX 0.44744 297 3PY 0.53848 298 3PZ 0.46470 299 4S 0.42588 300 4PX 0.29117 301 4PY 0.15453 302 4PZ 0.28449 303 5D 0 0.00170 304 5D+1 0.00182 305 5D-1 0.00384 306 5D+2 0.00357 307 5D-2 0.00331 308 6D 0 0.00640 309 6D+1 0.00558 310 6D-1 0.02419 311 6D+2 0.00356 312 6D-2 0.02343 313 19 H 1S 0.27777 314 2S 0.50649 315 3S 0.11808 316 4PX 0.00950 317 4PY 0.00753 318 4PZ 0.01008 319 20 C 1S 1.10335 320 2S 0.88510 321 2PX 0.19237 322 2PY 0.25301 323 2PZ 0.20036 324 3S 0.78663 325 3PX 0.44744 326 3PY 0.53848 327 3PZ 0.46470 328 4S 0.42588 329 4PX 0.29117 330 4PY 0.15453 331 4PZ 0.28449 332 5D 0 0.00170 333 5D+1 0.00182 334 5D-1 0.00384 335 5D+2 0.00357 336 5D-2 0.00331 337 6D 0 0.00640 338 6D+1 0.00558 339 6D-1 0.02419 340 6D+2 0.00356 341 6D-2 0.02343 342 21 H 1S 0.27777 343 2S 0.50649 344 3S 0.11808 345 4PX 0.00950 346 4PY 0.00753 347 4PZ 0.01008 348 22 H 1S 0.27363 349 2S 0.48416 350 3S 0.10804 351 4PX 0.01511 352 4PY 0.00467 353 4PZ 0.00528 354 23 H 1S 0.28128 355 2S 0.50287 356 3S 0.10819 357 4PX 0.00474 358 4PY 0.00432 359 4PZ 0.01669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939261 0.499408 -0.043387 -0.062613 -0.038889 0.005717 2 C 0.499408 4.825354 0.505922 -0.043387 0.413943 0.006949 3 C -0.043387 0.505922 4.825354 0.499408 -0.040621 -0.038599 4 C -0.062613 -0.043387 0.499408 4.939261 0.006225 0.413495 5 H -0.038889 0.413943 -0.040621 0.006225 0.595095 -0.000185 6 H 0.005717 0.006949 -0.038599 0.413495 -0.000185 0.581724 7 H 0.413495 -0.038599 0.006949 0.005717 -0.003943 -0.000268 8 H 0.006225 -0.040621 0.413943 -0.038889 -0.003487 -0.003943 9 C -0.019805 -0.035978 0.000503 0.111713 -0.000800 -0.015144 10 H -0.000474 0.001273 -0.001196 -0.009834 0.000038 0.000185 11 C 0.111713 0.000503 -0.035978 -0.019805 -0.000111 0.002517 12 H -0.009834 -0.001196 0.001273 -0.000474 -0.000183 -0.000259 13 C 0.003128 0.001080 -0.011532 -0.013497 -0.000065 -0.000080 14 C -0.013497 -0.011532 0.001080 0.003128 0.001610 -0.000062 15 O -0.001522 -0.001029 0.000162 -0.000043 0.000314 0.000001 16 O -0.000043 0.000162 -0.001029 -0.001522 -0.000001 0.004589 17 C 0.375937 -0.066334 -0.066334 0.375937 0.005677 -0.030374 18 C 0.005373 0.000886 -0.001903 -0.004361 0.000142 -0.000134 19 H -0.000363 0.000189 0.000050 0.000135 0.000361 0.000008 20 C -0.004361 -0.001903 0.000886 0.005373 0.000284 0.000443 21 H 0.000135 0.000050 0.000189 -0.000363 -0.000052 -0.000063 22 H -0.021994 -0.000974 -0.000974 -0.021994 -0.000433 -0.000603 23 H -0.031398 0.005943 0.005943 -0.031398 -0.000218 -0.002298 7 8 9 10 11 12 1 C 0.413495 0.006225 -0.019805 -0.000474 0.111713 -0.009834 2 C -0.038599 -0.040621 -0.035978 0.001273 0.000503 -0.001196 3 C 0.006949 0.413943 0.000503 -0.001196 -0.035978 0.001273 4 C 0.005717 -0.038889 0.111713 -0.009834 -0.019805 -0.000474 5 H -0.003943 -0.003487 -0.000800 0.000038 -0.000111 -0.000183 6 H -0.000268 -0.003943 -0.015144 0.000185 0.002517 -0.000259 7 H 0.581724 -0.000185 0.002517 -0.000259 -0.015144 0.000185 8 H -0.000185 0.595095 -0.000111 -0.000183 -0.000800 0.000038 9 C 0.002517 -0.000111 5.308048 0.371243 0.218855 -0.024265 10 H -0.000259 -0.000183 0.371243 0.613206 -0.024265 -0.011605 11 C -0.015144 -0.000800 0.218855 -0.024265 5.308048 0.371243 12 H 0.000185 0.000038 -0.024265 -0.011605 0.371243 0.613206 13 C -0.000062 0.001610 0.401359 -0.020062 -0.011097 0.001660 14 C -0.000080 -0.000065 -0.011097 0.001660 0.401359 -0.020062 15 O 0.004589 -0.000001 0.006626 -0.000169 -0.056238 0.007556 16 O 0.000001 0.000314 -0.056238 0.007556 0.006626 -0.000169 17 C -0.030374 0.005677 -0.026910 -0.001622 -0.026910 -0.001622 18 C 0.000443 0.000284 0.012698 -0.001971 -0.091743 0.009307 19 H -0.000063 -0.000052 -0.003086 0.000179 0.010993 -0.000673 20 C -0.000134 0.000142 -0.091743 0.009307 0.012698 -0.001971 21 H 0.000008 0.000361 0.010993 -0.000673 -0.003086 0.000179 22 H -0.000603 -0.000433 0.005958 0.000144 0.005958 0.000144 23 H -0.002298 -0.000218 -0.005097 0.000456 -0.005097 0.000456 13 14 15 16 17 18 1 C 0.003128 -0.013497 -0.001522 -0.000043 0.375937 0.005373 2 C 0.001080 -0.011532 -0.001029 0.000162 -0.066334 0.000886 3 C -0.011532 0.001080 0.000162 -0.001029 -0.066334 -0.001903 4 C -0.013497 0.003128 -0.000043 -0.001522 0.375937 -0.004361 5 H -0.000065 0.001610 0.000314 -0.000001 0.005677 0.000142 6 H -0.000080 -0.000062 0.000001 0.004589 -0.030374 -0.000134 7 H -0.000062 -0.000080 0.004589 0.000001 -0.030374 0.000443 8 H 0.001610 -0.000065 -0.000001 0.000314 0.005677 0.000284 9 C 0.401359 -0.011097 0.006626 -0.056238 -0.026910 0.012698 10 H -0.020062 0.001660 -0.000169 0.007556 -0.001622 -0.001971 11 C -0.011097 0.401359 -0.056238 0.006626 -0.026910 -0.091743 12 H 0.001660 -0.020062 0.007556 -0.000169 -0.001622 0.009307 13 C 4.192017 -0.004842 -0.000217 0.618074 0.002575 -0.020198 14 C -0.004842 4.192017 0.618074 -0.000217 0.002575 0.427952 15 O -0.000217 0.618074 7.882430 0.000000 0.000240 -0.055114 16 O 0.618074 -0.000217 0.000000 7.882430 0.000240 0.007054 17 C 0.002575 0.002575 0.000240 0.000240 4.728173 -0.000149 18 C -0.020198 0.427952 -0.055114 0.007054 -0.000149 5.122666 19 H 0.004204 -0.031305 0.009175 -0.000249 -0.000004 0.376603 20 C 0.427952 -0.020198 0.007054 -0.055114 -0.000149 0.341920 21 H -0.031305 0.004204 -0.000249 0.009175 -0.000004 -0.024810 22 H -0.000169 -0.000169 -0.000007 -0.000007 0.374368 -0.000009 23 H 0.000442 0.000442 -0.000050 -0.000050 0.408922 -0.000029 19 20 21 22 23 1 C -0.000363 -0.004361 0.000135 -0.021994 -0.031398 2 C 0.000189 -0.001903 0.000050 -0.000974 0.005943 3 C 0.000050 0.000886 0.000189 -0.000974 0.005943 4 C 0.000135 0.005373 -0.000363 -0.021994 -0.031398 5 H 0.000361 0.000284 -0.000052 -0.000433 -0.000218 6 H 0.000008 0.000443 -0.000063 -0.000603 -0.002298 7 H -0.000063 -0.000134 0.000008 -0.000603 -0.002298 8 H -0.000052 0.000142 0.000361 -0.000433 -0.000218 9 C -0.003086 -0.091743 0.010993 0.005958 -0.005097 10 H 0.000179 0.009307 -0.000673 0.000144 0.000456 11 C 0.010993 0.012698 -0.003086 0.005958 -0.005097 12 H -0.000673 -0.001971 0.000179 0.000144 0.000456 13 C 0.004204 0.427952 -0.031305 -0.000169 0.000442 14 C -0.031305 -0.020198 0.004204 -0.000169 0.000442 15 O 0.009175 0.007054 -0.000249 -0.000007 -0.000050 16 O -0.000249 -0.055114 0.009175 -0.000007 -0.000050 17 C -0.000004 -0.000149 -0.000004 0.374368 0.408922 18 C 0.376603 0.341920 -0.024810 -0.000009 -0.000029 19 H 0.600947 -0.024810 -0.012788 -0.000001 0.000000 20 C -0.024810 5.122666 0.376603 -0.000009 -0.000029 21 H -0.012788 0.376603 0.600947 -0.000001 0.000000 22 H -0.000001 -0.000009 -0.000001 0.589152 -0.036447 23 H 0.000000 -0.000029 0.000000 -0.036447 0.610122 Mulliken charges: 1 1 C -0.112212 2 C -0.020111 3 C -0.020111 4 C -0.112212 5 H 0.065301 6 H 0.076384 7 H 0.076384 8 H 0.065301 9 C -0.160243 10 H 0.067064 11 C -0.160243 12 H 0.067064 13 C 0.459024 14 C 0.459024 15 O -0.421584 16 O -0.421584 17 C -0.029535 18 C -0.104910 19 H 0.070551 20 C -0.104910 21 H 0.070551 22 H 0.109104 23 H 0.081904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035828 2 C 0.045190 3 C 0.045190 4 C -0.035828 9 C -0.093179 11 C -0.093179 13 C 0.459024 14 C 0.459024 15 O -0.421584 16 O -0.421584 17 C 0.161473 18 C -0.034359 20 C -0.034359 APT charges: 1 1 C 0.114533 2 C -0.107563 3 C -0.107563 4 C 0.114533 5 H 0.067166 6 H 0.023601 7 H 0.023601 8 H 0.067166 9 C -0.169800 10 H 0.017806 11 C -0.169799 12 H 0.017806 13 C 0.789410 14 C 0.789410 15 O -0.693098 16 O -0.693098 17 C -0.019970 18 C -0.075714 19 H 0.035223 20 C -0.075714 21 H 0.035223 22 H 0.001449 23 H 0.015395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.138134 2 C -0.040397 3 C -0.040397 4 C 0.138134 9 C -0.151994 11 C -0.151994 13 C 0.789410 14 C 0.789410 15 O -0.693098 16 O -0.693098 17 C -0.003126 18 C -0.040492 20 C -0.040492 Electronic spatial extent (au): = 1884.3793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9860 Y= 0.0000 Z= 1.0286 Tot= 3.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4881 YY= -91.6270 ZZ= -69.9375 XY= 0.0000 XZ= 5.5677 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5295 YY= -13.6095 ZZ= 8.0800 XY= 0.0000 XZ= 5.5677 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6289 YYY= 0.0000 ZZZ= -1.0965 XYY= -30.8635 XXY= 0.0000 XXZ= 1.1355 XZZ= 3.7783 YZZ= 0.0000 YYZ= 10.4750 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.7541 YYYY= -1096.3062 ZZZZ= -395.1581 XXXY= 0.0000 XXXZ= 36.7989 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 8.6373 ZZZY= 0.0000 XXYY= -368.0308 XXZZ= -253.3026 YYZZ= -214.1188 XXYZ= 0.0000 YYXZ= 16.9598 ZZXY= 0.0000 N-N= 7.772057409094D+02 E-N=-2.896470751878D+03 KE= 5.733680842679D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.104915 29.127358 2 O -19.104913 29.127688 3 O -10.261170 15.956222 4 O -10.261150 15.958347 5 O -10.213689 15.955260 6 O -10.213678 15.956004 7 O -10.201006 15.950036 8 O -10.200200 15.955181 9 O -10.199902 15.954908 10 O -10.197404 15.952483 11 O -10.196912 15.956033 12 O -10.192981 15.951022 13 O -10.192432 15.954843 14 O -1.039591 2.626500 15 O -1.037427 2.669184 16 O -0.896373 1.402096 17 O -0.840831 1.619669 18 O -0.776569 1.580580 19 O -0.734301 1.517435 20 O -0.733859 1.557059 21 O -0.692172 1.870452 22 O -0.630157 1.424971 23 O -0.592018 1.509404 24 O -0.585248 1.385177 25 O -0.554319 1.343378 26 O -0.543658 0.999180 27 O -0.501686 1.440058 28 O -0.490593 1.721130 29 O -0.474152 1.058359 30 O -0.473209 1.646063 31 O -0.453745 1.207922 32 O -0.427063 2.140015 33 O -0.413985 1.337281 34 O -0.413139 1.360223 35 O -0.408691 1.770370 36 O -0.402965 1.374616 37 O -0.401574 1.533347 38 O -0.398596 1.649203 39 O -0.386496 1.581256 40 O -0.379170 1.445200 41 O -0.336069 1.298753 42 O -0.295416 1.396329 43 O -0.267019 1.607611 44 O -0.262058 2.061685 45 O -0.259796 1.767476 46 O -0.249913 2.026675 47 V -0.098292 1.823553 48 V -0.047558 1.478516 49 V -0.032861 1.385199 50 V 0.026188 1.322897 51 V 0.035327 1.143233 52 V 0.053063 1.450033 53 V 0.057600 0.673848 54 V 0.064321 0.690491 55 V 0.075658 0.754599 56 V 0.079135 0.707030 57 V 0.089954 0.792192 58 V 0.095879 0.769211 59 V 0.108654 0.833430 60 V 0.128424 0.749388 61 V 0.129377 1.041658 62 V 0.158682 1.365881 63 V 0.163503 1.574980 64 V 0.178234 1.372902 65 V 0.190296 1.406070 66 V 0.207700 1.207235 67 V 0.215845 1.337000 68 V 0.225790 1.111427 69 V 0.260252 1.053490 70 V 0.265286 1.359176 71 V 0.278108 1.318263 72 V 0.305877 1.608223 73 V 0.313500 1.730649 74 V 0.314043 1.187307 75 V 0.328896 1.166463 76 V 0.335636 1.333640 77 V 0.338251 1.281765 78 V 0.351590 1.169814 79 V 0.356117 1.962550 80 V 0.368162 1.341896 81 V 0.369358 1.921963 82 V 0.378813 1.364204 83 V 0.394625 1.645026 84 V 0.395108 1.609174 85 V 0.406688 1.646167 86 V 0.415294 1.653065 87 V 0.440958 1.679201 88 V 0.442437 1.465958 89 V 0.456543 1.341595 90 V 0.478915 1.743224 91 V 0.484171 1.732672 92 V 0.487012 1.600928 93 V 0.500150 1.995374 94 V 0.507031 1.722477 95 V 0.507175 1.568446 96 V 0.514841 1.915743 97 V 0.523377 1.800074 98 V 0.538981 1.973132 99 V 0.545049 1.583271 100 V 0.549274 1.448973 101 V 0.552388 2.045003 102 V 0.554167 1.538950 103 V 0.565269 1.606171 104 V 0.569939 1.719575 105 V 0.576324 1.554870 106 V 0.578220 1.738609 107 V 0.582772 1.720954 108 V 0.586774 2.050676 109 V 0.602977 2.193056 110 V 0.614309 1.555440 111 V 0.615441 2.018756 112 V 0.622211 1.743133 113 V 0.632412 2.008116 114 V 0.644386 1.669143 115 V 0.663508 1.807483 116 V 0.674958 2.227637 117 V 0.676775 1.934239 118 V 0.696720 1.789933 119 V 0.714881 2.254889 120 V 0.730672 1.808894 121 V 0.755787 1.638327 122 V 0.757574 1.639001 123 V 0.762126 1.818953 124 V 0.773214 1.537804 125 V 0.781409 1.646942 126 V 0.801798 1.879524 127 V 0.822839 1.719467 128 V 0.828659 1.564764 129 V 0.829600 1.591357 130 V 0.841040 2.108404 131 V 0.866070 2.188808 132 V 0.884131 1.732442 133 V 0.887216 1.645877 134 V 0.906902 1.990166 135 V 0.907207 1.769266 136 V 0.912769 1.807738 137 V 0.930424 1.854718 138 V 0.952554 1.903692 139 V 0.956228 1.804314 140 V 0.983871 1.975750 141 V 0.999908 2.062240 142 V 1.010093 1.898775 143 V 1.036414 1.917327 144 V 1.045333 2.012552 145 V 1.061238 1.809457 146 V 1.083398 2.141436 147 V 1.096540 2.113584 148 V 1.097963 2.021633 149 V 1.115385 2.222890 150 V 1.126217 2.057628 151 V 1.139357 1.993967 152 V 1.155554 2.002492 153 V 1.160240 2.287992 154 V 1.176691 2.099326 155 V 1.195478 2.382038 156 V 1.200277 2.209306 157 V 1.214209 2.271552 158 V 1.219159 2.222871 159 V 1.226276 2.382190 160 V 1.240103 2.353200 161 V 1.240821 2.259639 162 V 1.272630 2.286317 163 V 1.273387 2.267495 164 V 1.298892 2.396025 165 V 1.302865 2.368054 166 V 1.308747 2.322051 167 V 1.323985 2.598372 168 V 1.335614 2.424161 169 V 1.338126 2.334889 170 V 1.343455 2.279914 171 V 1.356445 2.391405 172 V 1.376947 2.443714 173 V 1.382014 2.518018 174 V 1.392959 2.330146 175 V 1.394929 2.645144 176 V 1.409002 2.301621 177 V 1.410362 2.439470 178 V 1.430172 2.680391 179 V 1.445944 2.444597 180 V 1.449453 2.550527 181 V 1.487026 2.429749 182 V 1.490698 2.880685 183 V 1.495737 2.720323 184 V 1.544126 2.967651 185 V 1.546844 2.991978 186 V 1.591272 3.041846 187 V 1.602447 3.095923 188 V 1.614949 3.232646 189 V 1.683901 2.701723 190 V 1.715848 2.739793 191 V 1.716125 3.409823 192 V 1.738985 3.084969 193 V 1.739261 2.985281 194 V 1.769417 2.970710 195 V 1.799693 3.665396 196 V 1.800833 2.720435 197 V 1.844200 2.780856 198 V 1.845122 2.822827 199 V 1.869562 2.756469 200 V 1.919423 2.796338 201 V 1.927026 3.648214 202 V 1.942281 2.957124 203 V 1.959211 2.808049 204 V 1.986887 2.992261 205 V 2.020871 2.989455 206 V 2.055782 3.221281 207 V 2.092313 3.282619 208 V 2.093295 3.099991 209 V 2.124863 3.030456 210 V 2.161432 4.043804 211 V 2.184517 3.213563 212 V 2.194477 3.996752 213 V 2.241760 3.309358 214 V 2.246289 4.114606 215 V 2.251877 4.029659 216 V 2.289771 3.861470 217 V 2.306983 4.000865 218 V 2.315405 3.281059 219 V 2.343464 3.716220 220 V 2.369098 3.933192 221 V 2.380132 3.845063 222 V 2.439560 4.206013 223 V 2.467635 3.821203 224 V 2.513570 3.672551 225 V 2.516450 4.363549 226 V 2.519963 4.837848 227 V 2.534693 4.037805 228 V 2.556108 3.794753 229 V 2.561426 4.278565 230 V 2.588141 3.862725 231 V 2.639417 4.073003 232 V 2.659651 4.963175 233 V 2.675330 4.944779 234 V 2.694383 4.718869 235 V 2.708528 4.515748 236 V 2.720032 4.347518 237 V 2.733996 5.186782 238 V 2.741825 4.373254 239 V 2.776379 5.315767 240 V 2.778927 4.457699 241 V 2.822024 5.851367 242 V 2.823300 5.603140 243 V 2.833680 5.399437 244 V 2.875825 5.924161 245 V 2.883098 5.876626 246 V 2.903331 5.046501 247 V 2.907314 5.248911 248 V 2.938113 5.290646 249 V 2.955067 5.879001 250 V 2.958318 5.419038 251 V 3.016645 6.062879 252 V 3.046136 5.752350 253 V 3.077451 4.994891 254 V 3.082022 5.637543 255 V 3.121324 5.028209 256 V 3.129582 5.382801 257 V 3.144546 5.294037 258 V 3.152163 5.181789 259 V 3.158461 5.256434 260 V 3.201883 5.558534 261 V 3.224256 5.391397 262 V 3.234986 5.317810 263 V 3.252333 5.621429 264 V 3.269350 5.576861 265 V 3.274885 5.838985 266 V 3.293351 5.292498 267 V 3.354385 5.926746 268 V 3.359013 5.779632 269 V 3.377109 5.732484 270 V 3.381220 5.616697 271 V 3.386136 5.621675 272 V 3.404020 5.948993 273 V 3.404433 5.816592 274 V 3.407157 5.664426 275 V 3.424800 5.936687 276 V 3.461475 5.596905 277 V 3.467879 5.490223 278 V 3.491938 5.733417 279 V 3.502303 5.355939 280 V 3.509264 5.707640 281 V 3.510621 5.788467 282 V 3.537452 5.847810 283 V 3.546161 5.669098 284 V 3.564199 5.616939 285 V 3.577205 6.033115 286 V 3.578731 5.860644 287 V 3.586957 5.805449 288 V 3.588794 5.781675 289 V 3.602859 5.833568 290 V 3.617642 5.988966 291 V 3.630340 6.127104 292 V 3.646135 5.888389 293 V 3.650204 5.904126 294 V 3.663804 5.830377 295 V 3.664275 5.709992 296 V 3.673859 5.895014 297 V 3.684096 5.842183 298 V 3.690591 5.727561 299 V 3.699154 5.841491 300 V 3.707378 6.030851 301 V 3.718914 6.026815 302 V 3.740316 5.993567 303 V 3.749859 6.016099 304 V 3.756969 5.982852 305 V 3.786420 5.774702 306 V 3.830537 6.079027 307 V 3.844957 5.930854 308 V 3.874164 5.712188 309 V 3.879731 5.846206 310 V 3.917504 6.165213 311 V 3.929197 6.111664 312 V 3.968408 6.034476 313 V 3.982104 5.927486 314 V 4.023095 6.041161 315 V 4.027105 5.976170 316 V 4.069196 6.049085 317 V 4.116142 6.510841 318 V 4.139514 6.056095 319 V 4.192952 6.610688 320 V 4.260067 6.202329 321 V 4.387035 7.156644 322 V 4.433848 6.973075 323 V 4.461081 7.035333 324 V 4.484821 6.945427 325 V 4.521482 7.071032 326 V 4.534738 7.490505 327 V 4.608742 7.238882 328 V 4.780033 7.630820 329 V 4.943923 8.541860 330 V 4.948607 11.690466 331 V 4.975592 8.062693 332 V 5.017641 10.960667 333 V 5.286415 11.726628 334 V 5.425247 11.522784 335 V 5.978276 12.271337 336 V 6.040829 12.246205 337 V 6.815963 10.202903 338 V 6.835228 10.217135 339 V 6.865402 10.264133 340 V 6.901497 10.300907 341 V 7.043806 10.443945 342 V 7.069774 10.467040 343 V 7.165725 10.603356 344 V 7.194780 10.632021 345 V 7.234768 10.618579 346 V 7.294128 10.667687 347 V 23.662509 60.278225 348 V 23.778420 60.310955 349 V 23.876135 60.284566 350 V 23.898187 60.348819 351 V 23.951722 60.352104 352 V 23.970064 60.352762 353 V 23.990343 60.389576 354 V 24.039151 60.349609 355 V 24.063128 60.402339 356 V 24.100335 60.446692 357 V 24.188175 60.487076 358 V 50.004505 123.687867 359 V 50.021553 123.686901 Total kinetic energy from orbitals= 5.733680842679D+02 Exact polarizability: 132.906 0.000 142.349 2.063 0.000 105.765 Approx polarizability: 214.251 0.000 301.077 -15.776 0.000 191.221 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 --- -453.6808 -0.0003 0.0007 0.0010 31.8144 32.5469 Low frequencies --- 48.4829 97.1259 111.6687 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.9236663 13.5679839 15.1450832 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 -- -453.6805 96.4428 111.6250 Red. masses -- 9.9206 5.0400 7.8959 Frc consts -- 1.2031 0.0276 0.0580 IR Inten -- 2.9404 0.5880 11.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.05 -0.24 -0.01 0.03 -0.18 0.02 0.00 -0.05 2 6 0.02 -0.07 0.02 -0.02 0.23 -0.10 0.01 0.00 -0.05 3 6 0.02 0.07 0.02 0.02 0.23 0.10 0.01 0.00 -0.05 4 6 0.36 0.05 -0.24 0.01 0.03 0.18 0.02 0.00 -0.05 5 1 -0.11 -0.03 0.05 -0.03 0.36 -0.20 0.02 0.00 -0.06 6 1 0.12 0.04 -0.08 0.05 -0.02 0.33 0.04 0.00 -0.06 7 1 0.12 -0.04 -0.08 -0.05 -0.02 -0.33 0.04 0.00 -0.06 8 1 -0.11 0.03 0.05 0.03 0.36 0.20 0.02 0.00 -0.06 9 6 -0.36 -0.11 0.26 0.00 -0.04 0.00 0.04 0.00 -0.01 10 1 0.11 0.05 -0.04 -0.06 -0.04 0.02 0.03 -0.01 0.00 11 6 -0.36 0.11 0.26 0.00 -0.04 0.00 0.04 0.00 -0.01 12 1 0.11 -0.05 -0.04 0.06 -0.04 -0.02 0.03 0.01 0.00 13 6 -0.05 -0.02 0.02 0.05 -0.05 -0.08 -0.01 -0.03 0.04 14 6 -0.05 0.02 0.02 -0.05 -0.05 0.08 -0.01 0.03 0.04 15 8 0.02 0.00 -0.01 -0.11 -0.03 0.18 -0.27 0.09 0.26 16 8 0.02 0.00 -0.01 0.11 -0.03 -0.18 -0.27 -0.09 0.26 17 6 0.00 0.00 -0.04 0.00 -0.09 0.00 0.03 0.00 -0.06 18 6 -0.01 0.00 -0.02 -0.02 -0.08 0.04 0.24 0.00 -0.20 19 1 0.03 0.00 -0.05 -0.05 -0.09 0.07 0.37 0.00 -0.30 20 6 -0.01 0.00 -0.02 0.02 -0.08 -0.04 0.24 0.00 -0.20 21 1 0.03 0.00 -0.05 0.05 -0.09 -0.07 0.37 0.00 -0.30 22 1 0.08 0.00 0.20 0.00 -0.06 0.00 0.02 0.00 -0.07 23 1 -0.16 0.00 -0.05 0.00 -0.26 0.00 0.03 0.00 -0.06 4 5 6 A A A Frequencies -- 137.7093 138.7653 190.7792 Red. masses -- 4.4744 5.3364 6.5273 Frc consts -- 0.0500 0.0605 0.1400 IR Inten -- 0.8504 0.1121 6.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.01 0.13 0.00 -0.01 -0.22 0.17 0.19 2 6 0.14 -0.04 0.01 0.26 0.00 -0.04 -0.08 0.06 0.09 3 6 -0.14 -0.04 -0.01 0.26 0.00 -0.04 0.08 0.06 -0.09 4 6 -0.26 0.03 0.01 0.13 0.00 -0.01 0.22 0.17 -0.19 5 1 0.25 -0.12 0.02 0.34 0.00 -0.07 -0.14 -0.01 0.16 6 1 -0.40 0.07 -0.04 0.12 0.00 0.00 0.12 0.19 -0.21 7 1 0.40 0.07 0.04 0.12 0.00 0.00 -0.12 0.19 0.21 8 1 -0.25 -0.12 -0.02 0.34 0.00 -0.07 0.14 -0.01 -0.16 9 6 0.04 -0.08 -0.01 0.04 0.00 -0.14 -0.11 -0.13 0.12 10 1 0.01 -0.11 0.02 0.05 -0.01 -0.14 -0.01 -0.17 0.10 11 6 -0.04 -0.08 0.01 0.04 0.00 -0.14 0.11 -0.13 -0.12 12 1 -0.01 -0.11 -0.02 0.05 0.01 -0.14 0.01 -0.17 -0.10 13 6 0.06 -0.02 0.01 -0.08 -0.01 -0.02 0.05 -0.09 0.06 14 6 -0.06 -0.02 -0.01 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 15 8 -0.18 -0.01 0.00 -0.13 0.03 0.06 -0.17 -0.05 0.02 16 8 0.18 -0.01 0.00 -0.13 -0.03 0.06 0.17 -0.05 -0.02 17 6 0.00 0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 18 6 -0.02 0.03 0.00 -0.21 0.00 0.08 -0.02 -0.04 -0.04 19 1 -0.04 0.06 -0.01 -0.32 0.00 0.18 -0.04 0.00 -0.06 20 6 0.02 0.03 0.00 -0.21 0.00 0.08 0.02 -0.04 0.04 21 1 0.04 0.06 0.01 -0.32 0.00 0.18 0.04 0.00 0.06 22 1 0.00 0.40 0.00 0.09 0.00 0.16 0.00 -0.09 0.00 23 1 0.00 0.14 0.00 -0.04 0.00 0.05 0.00 0.39 0.00 7 8 9 A A A Frequencies -- 284.8478 291.7375 406.2162 Red. masses -- 4.3204 3.6697 7.0878 Frc consts -- 0.2065 0.1840 0.6891 IR Inten -- 0.6887 1.8017 15.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.13 0.00 0.07 0.04 -0.01 -0.01 2 6 -0.01 0.02 0.01 -0.15 0.00 0.14 -0.09 -0.01 0.05 3 6 0.01 0.02 -0.01 -0.15 0.00 0.14 -0.09 0.01 0.05 4 6 0.01 0.03 -0.01 0.13 0.00 0.07 0.04 0.01 -0.01 5 1 -0.03 0.01 0.03 -0.39 0.00 0.24 -0.21 -0.01 0.10 6 1 0.01 0.03 -0.02 0.18 0.00 0.04 -0.01 0.00 0.02 7 1 -0.01 0.03 0.02 0.18 0.00 0.04 -0.01 0.00 0.02 8 1 0.03 0.01 -0.03 -0.39 0.00 0.24 -0.21 0.01 0.10 9 6 0.03 -0.01 0.00 0.05 0.00 -0.06 -0.04 -0.05 -0.17 10 1 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.21 11 6 -0.03 -0.01 0.00 0.05 0.00 -0.06 -0.04 0.05 -0.17 12 1 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.06 -0.01 -0.21 13 6 0.13 -0.01 -0.08 -0.01 -0.02 -0.05 0.01 -0.06 -0.11 14 6 -0.13 -0.01 0.08 -0.01 0.02 -0.05 0.01 0.06 -0.11 15 8 0.07 -0.06 -0.08 -0.08 0.03 -0.05 0.23 0.07 0.25 16 8 -0.07 -0.06 0.08 -0.08 -0.03 -0.05 0.23 -0.07 0.25 17 6 0.00 0.04 0.00 0.24 0.00 -0.04 -0.10 0.00 0.10 18 6 -0.25 0.02 0.21 -0.05 0.00 -0.03 -0.12 -0.02 -0.16 19 1 -0.45 0.04 0.37 -0.09 -0.01 0.03 -0.17 -0.03 -0.10 20 6 0.25 0.02 -0.21 -0.05 0.00 -0.03 -0.12 0.02 -0.16 21 1 0.45 0.04 -0.37 -0.09 0.01 0.03 -0.17 0.03 -0.10 22 1 0.00 0.03 0.00 0.20 0.00 -0.22 -0.03 0.00 0.35 23 1 0.00 0.05 0.00 0.42 0.00 -0.03 -0.33 0.00 0.09 10 11 12 A A A Frequencies -- 441.2614 456.5272 479.2513 Red. masses -- 5.1154 9.5159 2.3293 Frc consts -- 0.5868 1.1685 0.3152 IR Inten -- 3.2846 1.4905 6.7064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.05 0.00 -0.02 0.07 0.00 -0.06 2 6 0.11 -0.05 -0.05 0.01 0.00 -0.03 -0.08 0.00 0.00 3 6 -0.11 -0.05 0.05 0.01 0.00 -0.03 -0.08 0.00 0.00 4 6 -0.01 -0.05 0.01 -0.05 0.00 -0.02 0.07 0.00 -0.06 5 1 0.25 -0.05 -0.10 0.08 0.00 -0.05 -0.18 -0.01 0.05 6 1 -0.10 -0.05 0.05 -0.06 0.00 -0.01 0.08 0.00 -0.06 7 1 0.10 -0.05 -0.05 -0.06 0.00 -0.01 0.08 0.00 -0.06 8 1 -0.25 -0.05 0.10 0.08 0.00 -0.05 -0.18 0.01 0.05 9 6 -0.21 -0.06 0.24 0.12 -0.04 0.18 0.08 0.01 -0.05 10 1 -0.19 -0.20 0.31 0.04 0.17 0.08 0.15 0.00 -0.08 11 6 0.21 -0.06 -0.24 0.12 0.04 0.18 0.08 -0.01 -0.05 12 1 0.19 -0.20 -0.31 0.04 -0.17 0.08 0.15 0.00 -0.08 13 6 -0.05 0.04 0.09 0.07 -0.34 0.00 0.05 0.02 0.00 14 6 0.05 0.04 -0.09 0.07 0.34 0.00 0.05 -0.02 0.00 15 8 0.08 0.07 0.12 -0.01 0.37 -0.10 -0.06 -0.02 -0.04 16 8 -0.08 0.07 -0.12 -0.01 -0.37 -0.10 -0.06 0.02 -0.04 17 6 0.00 -0.05 0.00 -0.09 0.00 0.02 -0.15 0.00 0.13 18 6 -0.09 0.07 0.03 -0.08 0.04 -0.03 0.05 0.00 0.06 19 1 -0.18 0.13 0.07 -0.12 -0.19 0.21 -0.02 0.02 0.12 20 6 0.09 0.07 -0.03 -0.08 -0.04 -0.03 0.05 0.00 0.06 21 1 0.18 0.13 -0.07 -0.12 0.19 0.21 -0.02 -0.02 0.12 22 1 0.00 -0.04 0.00 -0.07 0.00 0.10 -0.02 0.00 0.60 23 1 0.00 -0.06 0.00 -0.17 0.00 0.02 -0.57 0.00 0.11 13 14 15 A A A Frequencies -- 489.2975 576.9140 594.6292 Red. masses -- 5.0707 3.0067 2.2481 Frc consts -- 0.7153 0.5896 0.4683 IR Inten -- 0.6217 0.7111 0.4793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.12 0.01 0.05 -0.02 0.00 0.01 2 6 0.02 0.00 -0.02 0.23 0.01 -0.07 0.01 0.00 0.00 3 6 -0.02 0.00 0.02 -0.23 0.01 0.07 0.01 0.00 0.00 4 6 0.03 -0.01 0.00 0.12 0.01 -0.05 -0.02 0.00 0.01 5 1 0.05 0.01 -0.04 0.54 0.00 -0.19 0.05 0.00 -0.02 6 1 -0.02 -0.01 0.03 0.11 0.01 -0.05 -0.04 0.00 0.02 7 1 0.02 -0.01 -0.03 -0.11 0.01 0.05 -0.04 0.00 0.02 8 1 -0.05 0.01 0.04 -0.54 0.00 0.19 0.05 0.00 -0.02 9 6 -0.21 -0.06 -0.08 0.03 0.07 -0.02 -0.05 -0.01 0.04 10 1 -0.31 0.12 -0.15 0.08 0.12 -0.07 -0.19 -0.02 0.11 11 6 0.21 -0.06 0.08 -0.03 0.07 0.02 -0.05 0.01 0.04 12 1 0.31 0.12 0.15 -0.08 0.12 0.07 -0.19 0.02 0.11 13 6 -0.15 0.02 -0.16 0.04 0.00 -0.01 0.15 0.05 -0.14 14 6 0.15 0.02 0.16 -0.04 0.00 0.01 0.15 -0.05 -0.14 15 8 -0.09 0.03 -0.11 -0.03 -0.01 -0.04 -0.05 0.00 0.04 16 8 0.09 0.03 0.11 0.03 -0.01 0.04 -0.05 0.00 0.04 17 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.02 18 6 0.11 0.05 0.18 -0.01 -0.06 -0.02 0.03 0.00 0.01 19 1 0.19 -0.20 0.32 0.00 -0.07 -0.02 -0.45 0.04 0.42 20 6 -0.11 0.05 -0.18 0.01 -0.06 0.02 0.03 0.00 0.01 21 1 -0.19 -0.20 -0.32 0.00 -0.07 0.02 -0.45 -0.04 0.42 22 1 0.00 -0.04 0.00 0.00 -0.26 0.00 -0.03 0.00 -0.12 23 1 0.00 0.00 0.00 0.00 0.09 0.00 0.08 0.00 -0.02 16 17 18 A A A Frequencies -- 630.7530 753.4724 772.8723 Red. masses -- 5.6048 3.9679 3.7230 Frc consts -- 1.3138 1.3272 1.3103 IR Inten -- 0.8625 4.5128 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.04 0.01 0.09 -0.01 -0.02 -0.01 0.03 2 6 -0.07 -0.03 0.01 -0.04 0.03 -0.10 0.01 0.04 0.03 3 6 0.07 -0.03 -0.01 -0.04 -0.03 -0.10 -0.01 0.04 -0.03 4 6 -0.07 -0.02 0.04 0.01 -0.09 -0.01 0.02 -0.01 -0.03 5 1 -0.17 -0.02 0.05 0.01 -0.06 -0.06 0.05 0.02 0.03 6 1 0.00 -0.02 0.00 0.16 -0.07 -0.17 -0.13 -0.02 0.09 7 1 0.00 -0.02 0.00 0.16 0.07 -0.17 0.13 -0.02 -0.09 8 1 0.17 -0.02 -0.05 0.01 0.06 -0.06 -0.05 0.02 -0.03 9 6 -0.06 0.22 0.14 0.11 0.07 0.18 0.08 -0.18 -0.06 10 1 -0.12 0.18 0.19 -0.16 0.10 0.28 0.31 -0.35 -0.05 11 6 0.06 0.22 -0.14 0.11 -0.07 0.18 -0.08 -0.18 0.06 12 1 0.12 0.18 -0.19 -0.16 -0.10 0.28 -0.31 -0.35 0.05 13 6 -0.03 0.04 0.07 -0.01 0.06 0.00 -0.03 0.13 0.05 14 6 0.03 0.04 -0.07 -0.01 -0.06 0.00 0.03 0.13 -0.05 15 8 -0.11 0.06 -0.10 0.00 -0.07 0.01 0.03 0.16 0.00 16 8 0.11 0.06 0.10 0.00 0.07 0.01 -0.03 0.16 0.00 17 6 0.00 -0.01 0.00 0.12 0.00 0.10 0.00 -0.01 0.00 18 6 -0.07 -0.28 0.02 -0.12 -0.02 -0.16 -0.01 -0.13 0.04 19 1 -0.09 -0.38 0.13 -0.18 -0.08 -0.08 0.02 -0.31 0.17 20 6 0.07 -0.28 -0.02 -0.12 0.02 -0.16 0.01 -0.13 -0.04 21 1 0.09 -0.38 -0.13 -0.18 0.08 -0.08 -0.02 -0.31 -0.17 22 1 0.00 0.15 0.00 0.21 0.00 0.43 0.00 -0.11 0.00 23 1 0.00 -0.10 0.00 -0.23 0.00 0.08 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 778.8193 805.5325 808.6130 Red. masses -- 2.1662 6.4475 1.4923 Frc consts -- 0.7741 2.4650 0.5749 IR Inten -- 16.3800 0.1088 34.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.01 0.00 0.01 -0.03 0.02 0.05 0.01 2 6 -0.03 0.00 0.09 -0.03 -0.05 -0.04 -0.07 0.02 -0.03 3 6 -0.03 0.00 0.09 0.03 -0.05 0.04 -0.07 -0.02 -0.03 4 6 0.03 0.10 0.01 0.00 0.01 0.03 0.02 -0.05 0.01 5 1 0.38 0.04 -0.11 -0.03 -0.02 -0.06 0.39 -0.08 -0.13 6 1 0.42 0.05 -0.06 -0.18 0.03 0.05 0.33 -0.06 -0.16 7 1 0.42 -0.05 -0.06 0.18 0.03 -0.05 0.33 0.06 -0.16 8 1 0.38 -0.04 -0.11 0.03 -0.02 0.06 0.39 0.08 -0.13 9 6 0.07 0.01 0.04 -0.08 -0.05 0.12 -0.05 0.01 -0.04 10 1 0.13 0.05 -0.01 -0.15 -0.09 0.17 -0.34 -0.07 0.13 11 6 0.07 -0.01 0.04 0.08 -0.05 -0.12 -0.05 -0.01 -0.04 12 1 0.13 -0.05 -0.01 0.15 -0.09 -0.17 -0.34 0.07 0.13 13 6 0.01 0.03 0.00 0.31 0.11 -0.26 0.00 -0.02 -0.01 14 6 0.01 -0.03 0.00 -0.31 0.11 0.26 0.00 0.02 -0.01 15 8 -0.01 -0.03 0.00 0.08 0.03 -0.06 0.01 0.03 0.00 16 8 -0.01 0.03 0.00 -0.08 0.03 0.06 0.01 -0.03 0.00 17 6 -0.18 0.00 -0.09 0.00 0.05 0.00 0.04 0.00 0.04 18 6 -0.05 -0.01 -0.05 0.11 -0.07 -0.10 0.02 0.01 0.06 19 1 -0.02 -0.03 -0.06 0.30 -0.14 -0.21 0.14 0.03 -0.06 20 6 -0.05 0.01 -0.05 -0.11 -0.07 0.10 0.02 -0.01 0.06 21 1 -0.02 0.03 -0.06 -0.30 -0.14 0.21 0.14 -0.03 -0.06 22 1 -0.23 0.00 -0.32 0.00 0.05 0.00 0.04 0.00 0.04 23 1 0.09 0.00 -0.08 0.00 -0.01 0.00 0.01 0.00 0.04 22 23 24 A A A Frequencies -- 813.5478 853.2132 858.3717 Red. masses -- 2.8624 1.3884 1.5516 Frc consts -- 1.1162 0.5955 0.6736 IR Inten -- 2.6884 9.1108 3.7111 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.11 -0.01 0.06 0.00 -0.07 -0.01 -0.03 2 6 0.01 0.14 0.17 -0.05 0.00 0.00 -0.07 -0.06 -0.06 3 6 -0.01 0.14 -0.17 -0.05 0.00 0.00 0.07 -0.06 0.06 4 6 -0.03 -0.09 -0.11 -0.01 -0.06 0.00 0.07 -0.01 0.03 5 1 0.21 0.03 0.18 0.31 -0.11 -0.05 0.13 0.01 -0.19 6 1 -0.42 -0.14 0.32 -0.06 -0.05 -0.04 -0.56 0.04 0.22 7 1 0.42 -0.14 -0.32 -0.06 0.05 -0.04 0.56 0.04 -0.22 8 1 -0.21 0.03 -0.18 0.31 0.11 -0.05 -0.13 0.01 0.19 9 6 -0.04 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 10 1 0.00 0.11 -0.05 0.39 0.08 -0.24 0.10 0.09 -0.13 11 6 0.04 0.04 -0.01 -0.02 0.02 -0.01 0.02 0.02 0.03 12 1 0.00 0.11 0.05 0.39 -0.08 -0.24 -0.10 0.09 0.13 13 6 0.03 -0.01 -0.02 -0.04 -0.01 0.04 -0.01 -0.01 0.02 14 6 -0.03 -0.01 0.02 -0.04 0.01 0.04 0.01 -0.01 -0.02 15 8 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 -0.12 0.00 0.04 0.00 0.06 0.00 0.08 0.00 18 6 0.00 0.01 -0.02 0.05 0.00 -0.04 -0.03 0.00 -0.01 19 1 0.00 0.05 -0.05 -0.26 0.00 0.24 -0.06 0.04 -0.03 20 6 0.00 0.01 0.02 0.05 0.00 -0.04 0.03 0.00 0.01 21 1 0.00 0.05 0.05 -0.26 0.00 0.24 0.06 0.04 0.03 22 1 0.00 -0.19 0.00 0.00 0.00 -0.06 0.00 -0.10 0.00 23 1 0.00 0.11 0.00 0.15 0.00 0.07 0.00 0.12 0.00 25 26 27 A A A Frequencies -- 889.4133 909.2036 931.5273 Red. masses -- 1.7215 1.8840 2.0534 Frc consts -- 0.8023 0.9176 1.0498 IR Inten -- 46.7742 4.5118 2.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.03 0.15 0.03 -0.01 0.05 -0.01 2 6 -0.03 -0.01 0.01 0.04 0.00 -0.05 -0.05 -0.02 0.03 3 6 -0.03 0.01 0.01 0.04 0.00 -0.05 0.05 -0.02 -0.03 4 6 -0.01 -0.04 -0.01 0.03 -0.15 0.03 0.01 0.05 0.01 5 1 0.20 -0.10 -0.01 -0.31 -0.14 0.19 0.31 -0.13 -0.03 6 1 -0.26 -0.02 0.04 0.32 -0.22 0.10 -0.16 0.07 0.06 7 1 -0.26 0.02 0.04 0.32 0.22 0.10 0.16 0.07 -0.06 8 1 0.20 0.10 -0.01 -0.31 0.14 0.19 -0.31 -0.13 0.03 9 6 0.00 -0.02 0.03 -0.01 0.00 0.01 0.13 0.03 0.08 10 1 0.28 0.08 -0.15 0.06 0.04 -0.04 -0.17 -0.20 0.35 11 6 0.00 0.02 0.03 -0.01 0.00 0.01 -0.13 0.03 -0.08 12 1 0.28 -0.08 -0.15 0.06 -0.04 -0.04 0.17 -0.20 -0.35 13 6 0.10 0.03 -0.08 0.01 0.00 -0.01 -0.02 -0.01 0.00 14 6 0.10 -0.03 -0.08 0.01 0.00 -0.01 0.02 -0.01 0.00 15 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.01 16 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.01 -0.03 -0.01 17 6 0.02 0.00 0.05 -0.14 0.00 0.01 0.00 -0.02 0.00 18 6 -0.08 0.00 0.05 0.00 0.00 0.01 0.08 0.04 0.09 19 1 0.35 -0.01 -0.33 0.03 0.00 -0.02 0.15 -0.11 0.16 20 6 -0.08 0.00 0.05 0.00 0.00 0.01 -0.08 0.04 -0.09 21 1 0.35 0.01 -0.33 0.03 0.00 -0.02 -0.15 -0.11 -0.16 22 1 -0.01 0.00 -0.07 -0.24 0.00 -0.39 0.00 -0.30 0.00 23 1 0.12 0.00 0.05 0.26 0.00 0.03 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 969.2841 971.1156 975.6024 Red. masses -- 1.9317 1.3904 1.6631 Frc consts -- 1.0693 0.7726 0.9327 IR Inten -- 19.2238 1.2001 0.6476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 -0.02 0.01 -0.08 -0.01 0.03 0.08 0.03 2 6 -0.07 -0.02 0.04 -0.08 0.02 0.02 -0.02 -0.03 0.03 3 6 0.07 -0.02 -0.04 0.08 0.02 -0.02 -0.02 0.03 0.03 4 6 -0.04 0.12 0.02 -0.01 -0.08 0.01 0.03 -0.08 0.03 5 1 0.42 -0.20 -0.01 0.45 0.06 -0.22 0.20 -0.14 0.03 6 1 0.08 0.14 -0.11 0.31 -0.12 -0.03 -0.12 -0.16 0.43 7 1 -0.08 0.14 0.11 -0.31 -0.12 0.03 -0.12 0.16 0.43 8 1 -0.42 -0.20 0.01 -0.45 0.06 0.22 0.20 0.14 0.03 9 6 -0.05 -0.03 -0.06 0.00 -0.01 0.00 0.01 -0.01 -0.01 10 1 -0.08 0.06 -0.10 -0.05 -0.02 0.02 -0.04 -0.05 0.04 11 6 0.05 -0.03 0.06 0.00 -0.01 0.00 0.01 0.01 -0.01 12 1 0.08 0.06 0.10 0.05 -0.02 -0.02 -0.04 0.05 0.04 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.11 0.00 0.00 0.08 0.00 -0.01 0.00 -0.20 18 6 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.09 0.07 -0.10 0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 0.05 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.09 0.07 0.10 0.00 0.00 0.01 -0.01 0.01 0.01 22 1 0.00 -0.19 0.00 0.00 0.32 0.00 0.11 0.00 0.26 23 1 0.00 -0.53 0.00 0.00 0.34 0.00 -0.47 0.00 -0.22 31 32 33 A A A Frequencies -- 1003.0217 1020.9089 1033.9802 Red. masses -- 1.4572 1.3056 1.2984 Frc consts -- 0.8638 0.8017 0.8179 IR Inten -- 13.1951 1.6707 0.8354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.03 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.02 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 5 1 -0.10 0.10 0.01 0.09 0.03 -0.06 -0.01 0.00 0.01 6 1 0.37 -0.02 -0.17 0.02 0.03 -0.11 0.00 0.00 0.01 7 1 0.37 0.02 -0.17 -0.02 0.03 0.11 0.00 0.00 -0.01 8 1 -0.10 -0.10 0.01 -0.09 0.03 0.06 0.01 0.00 -0.01 9 6 -0.04 0.03 0.03 -0.02 0.01 0.07 0.00 0.00 -0.01 10 1 0.21 0.28 -0.24 0.58 0.09 -0.24 -0.06 -0.01 0.03 11 6 -0.04 -0.03 0.03 0.02 0.01 -0.07 0.00 0.00 0.01 12 1 0.21 -0.28 -0.24 -0.58 0.09 0.24 0.06 -0.01 -0.03 13 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 0.01 14 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.00 -0.01 15 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 17 6 0.06 0.00 -0.08 0.00 -0.03 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.03 0.04 0.02 0.06 -0.09 0.00 0.07 19 1 0.02 0.09 -0.04 0.14 -0.06 0.03 0.51 -0.01 -0.47 20 6 0.01 -0.01 0.03 -0.04 0.02 -0.06 0.09 0.00 -0.07 21 1 0.02 -0.09 -0.04 -0.14 -0.06 -0.03 -0.51 -0.01 0.47 22 1 0.15 0.00 0.28 0.00 0.14 0.00 0.00 -0.02 0.00 23 1 -0.29 0.00 -0.10 0.00 -0.22 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1074.4531 1086.7194 1098.0443 Red. masses -- 1.5580 1.2221 1.2611 Frc consts -- 1.0597 0.8504 0.8958 IR Inten -- 14.7980 0.4136 28.2382 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.04 0.03 -0.06 0.01 -0.02 0.04 2 6 -0.03 -0.01 -0.05 0.03 -0.03 0.04 -0.03 0.03 -0.06 3 6 -0.03 0.01 -0.05 -0.03 -0.03 -0.04 -0.03 -0.03 -0.06 4 6 0.05 0.04 0.02 0.04 0.03 0.06 0.01 0.02 0.04 5 1 0.02 0.07 -0.14 0.04 -0.31 0.25 -0.06 0.40 -0.33 6 1 -0.12 -0.01 0.31 0.15 -0.09 0.48 0.14 -0.07 0.33 7 1 -0.12 0.01 0.31 -0.15 -0.09 -0.48 0.14 0.07 0.33 8 1 0.02 -0.07 -0.14 -0.04 -0.31 -0.25 -0.06 -0.40 -0.33 9 6 0.03 0.06 0.03 -0.01 0.00 0.01 -0.04 -0.01 -0.01 10 1 -0.15 0.42 -0.11 0.08 0.02 -0.04 0.14 -0.10 -0.03 11 6 0.03 -0.06 0.03 0.01 0.00 -0.01 -0.04 0.01 -0.01 12 1 -0.15 -0.42 -0.11 -0.08 0.02 0.04 0.14 0.10 -0.03 13 6 -0.06 -0.01 -0.05 0.00 0.00 0.00 0.04 0.00 0.02 14 6 -0.06 0.01 -0.05 0.00 0.00 0.00 0.04 0.00 0.02 15 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.02 0.00 0.04 0.00 0.02 0.00 0.02 0.00 0.03 18 6 0.03 0.02 0.03 0.00 0.00 0.01 -0.02 -0.02 -0.01 19 1 -0.10 0.31 -0.09 0.01 -0.01 0.01 0.08 -0.21 0.07 20 6 0.03 -0.02 0.03 0.00 0.00 -0.01 -0.02 0.02 -0.01 21 1 -0.10 -0.31 -0.09 -0.01 -0.01 -0.01 0.08 0.21 0.07 22 1 -0.05 0.00 -0.09 0.00 0.35 0.00 0.03 0.00 0.04 23 1 0.11 0.00 0.05 0.00 0.00 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1114.0932 1142.6269 1151.2966 Red. masses -- 2.1659 1.1527 1.1445 Frc consts -- 1.5839 0.8867 0.8938 IR Inten -- 4.6014 1.4276 14.1444 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.06 -0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 0.02 0.14 0.11 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.02 -0.14 0.11 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.03 -0.12 -0.06 0.05 -0.01 -0.05 -0.01 0.00 0.01 5 1 0.01 0.52 -0.16 0.01 0.10 -0.07 -0.02 0.06 -0.06 6 1 -0.26 -0.06 -0.20 -0.17 0.03 -0.07 0.09 -0.02 0.04 7 1 -0.26 0.06 -0.20 0.17 0.03 0.07 0.09 0.02 0.04 8 1 0.01 -0.52 -0.16 -0.01 0.10 0.07 -0.02 -0.06 -0.06 9 6 0.02 0.01 0.00 0.02 0.00 -0.02 0.01 -0.06 0.02 10 1 -0.10 0.06 0.02 -0.13 -0.05 0.08 0.18 -0.36 0.13 11 6 0.02 -0.01 0.00 -0.02 0.00 0.02 0.01 0.06 0.02 12 1 -0.10 -0.06 0.02 0.13 -0.05 -0.08 0.18 0.36 0.13 13 6 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 6 -0.05 0.00 -0.03 0.00 -0.04 0.00 0.01 0.00 0.01 18 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 19 1 -0.04 0.11 -0.03 0.01 -0.01 0.01 -0.18 0.48 -0.21 20 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 -0.04 -0.11 -0.03 -0.01 -0.01 -0.01 -0.18 -0.48 -0.21 22 1 -0.06 0.00 -0.10 0.00 0.79 0.00 0.02 0.00 0.04 23 1 -0.05 0.00 -0.05 0.00 -0.47 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1240.4867 1284.0927 1309.3769 Red. masses -- 2.0315 1.8506 3.0264 Frc consts -- 1.8418 1.7979 3.0571 IR Inten -- 0.0132 4.1609 161.1055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.07 -0.03 0.01 -0.01 0.01 2 6 0.00 0.00 -0.01 0.03 0.01 0.06 0.00 0.01 -0.01 3 6 0.00 0.00 0.01 -0.03 0.01 -0.06 0.00 -0.01 -0.01 4 6 -0.01 0.01 0.00 0.02 -0.07 0.03 0.01 0.01 0.01 5 1 -0.01 -0.01 0.00 0.01 0.08 0.02 0.01 -0.03 0.02 6 1 0.01 0.01 0.00 0.06 -0.08 0.00 -0.01 0.02 -0.02 7 1 -0.01 0.01 0.00 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 8 1 0.01 -0.01 0.00 -0.01 0.08 -0.02 0.01 0.03 0.02 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.03 -0.07 10 1 -0.31 0.36 -0.16 -0.02 0.04 -0.02 -0.20 0.33 -0.20 11 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 -0.03 -0.07 12 1 0.31 0.36 0.16 0.02 0.04 0.02 -0.20 -0.33 -0.20 13 6 0.12 0.00 0.15 0.01 0.00 0.01 0.18 0.01 0.20 14 6 -0.12 0.00 -0.15 -0.01 0.00 -0.01 0.18 -0.01 0.20 15 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.03 16 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.03 17 6 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 0.00 -0.01 18 6 0.03 0.03 0.03 0.00 0.00 0.00 -0.05 0.02 -0.06 19 1 0.19 -0.34 0.21 0.01 -0.03 0.01 -0.19 0.36 -0.23 20 6 -0.03 0.03 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.06 21 1 -0.19 -0.34 -0.21 -0.01 -0.03 -0.01 -0.19 -0.36 -0.23 22 1 0.00 -0.04 0.00 0.00 -0.37 0.00 0.00 0.00 -0.01 23 1 0.00 0.08 0.00 0.00 -0.86 0.00 -0.02 0.00 -0.01 43 44 45 A A A Frequencies -- 1313.3568 1361.0543 1380.4247 Red. masses -- 1.4380 2.8949 1.5708 Frc consts -- 1.4614 3.1596 1.7636 IR Inten -- 0.5860 13.4107 0.6435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.09 0.11 -0.03 0.17 0.00 0.00 0.00 2 6 0.00 0.07 0.00 -0.03 0.12 -0.10 0.00 0.00 0.00 3 6 0.00 0.07 0.00 -0.03 -0.12 -0.10 0.00 0.00 0.00 4 6 0.05 -0.06 0.09 0.11 0.03 0.17 0.00 0.00 0.00 5 1 0.07 -0.35 0.30 0.02 -0.14 0.07 0.00 0.01 -0.01 6 1 -0.19 0.11 -0.45 -0.32 0.24 -0.35 -0.01 0.00 0.01 7 1 0.19 0.11 0.45 -0.32 -0.24 -0.35 0.01 0.00 -0.01 8 1 -0.07 -0.35 -0.30 0.02 0.14 0.07 0.00 0.01 0.01 9 6 0.00 0.00 0.00 -0.05 0.09 0.01 0.07 -0.07 0.07 10 1 0.01 0.02 -0.01 0.25 -0.18 0.05 -0.17 0.47 -0.15 11 6 0.00 0.00 0.00 -0.05 -0.09 0.01 -0.07 -0.07 -0.07 12 1 -0.01 0.02 0.01 0.25 0.18 0.05 0.17 0.47 0.15 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 15 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.05 0.00 16 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.05 0.00 17 6 0.00 0.01 0.00 -0.07 0.00 -0.10 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.05 0.06 19 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 0.40 -0.16 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.05 -0.06 21 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.14 0.40 0.16 22 1 0.00 0.10 0.00 -0.02 0.00 0.08 0.00 0.03 0.00 23 1 0.00 0.13 0.00 -0.06 0.00 -0.10 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1399.2589 1433.4842 1469.9897 Red. masses -- 2.3604 3.3640 1.6230 Frc consts -- 2.7229 4.0728 2.0664 IR Inten -- 0.8742 11.0709 8.7019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 -0.02 -0.12 0.02 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.07 0.05 0.00 -0.13 0.01 3 6 0.00 0.00 0.00 0.01 -0.07 0.05 0.00 0.13 0.01 4 6 0.01 0.00 -0.01 -0.04 0.02 -0.12 0.02 -0.03 0.02 5 1 0.00 0.01 -0.01 0.06 -0.10 0.18 -0.06 0.13 -0.19 6 1 -0.02 0.00 0.01 0.11 -0.13 0.35 -0.06 0.03 -0.17 7 1 0.02 0.00 -0.01 0.11 0.13 0.35 -0.06 -0.03 -0.17 8 1 0.00 0.01 0.01 0.06 0.10 0.18 -0.06 -0.13 -0.19 9 6 0.08 -0.06 0.10 -0.06 0.27 -0.01 -0.01 0.08 -0.01 10 1 -0.07 0.38 -0.10 0.26 -0.27 0.20 0.07 -0.07 0.06 11 6 -0.08 -0.06 -0.10 -0.06 -0.27 -0.01 -0.01 -0.08 -0.01 12 1 0.07 0.38 0.10 0.26 0.27 0.20 0.07 0.07 0.06 13 6 -0.09 -0.01 -0.08 0.01 0.01 0.00 0.00 0.01 0.00 14 6 0.09 -0.01 0.08 0.01 -0.01 0.00 0.00 -0.01 0.00 15 8 -0.01 0.00 -0.01 0.02 0.05 0.00 0.00 0.02 0.00 16 8 0.01 0.00 0.01 0.02 -0.05 0.00 0.00 -0.02 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.04 0.04 0.00 0.04 18 6 -0.10 0.07 -0.11 -0.01 0.03 0.00 0.00 0.01 0.00 19 1 0.12 -0.49 0.16 0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.10 0.07 0.11 -0.01 -0.03 0.00 0.00 -0.01 0.00 21 1 -0.12 -0.49 -0.16 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.05 0.00 0.04 0.00 0.08 -0.14 0.00 -0.59 23 1 0.00 0.01 0.00 0.16 0.00 0.05 -0.61 0.00 -0.02 49 50 51 A A A Frequencies -- 1478.2038 1481.4162 1628.3003 Red. masses -- 2.9016 1.6321 7.6152 Frc consts -- 3.7355 2.1104 11.8960 IR Inten -- 15.3647 1.8373 23.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 -0.01 -0.05 -0.02 0.00 0.00 0.00 2 6 -0.06 0.09 -0.21 0.00 0.14 -0.02 0.00 0.00 0.00 3 6 0.06 0.09 0.21 0.00 -0.14 -0.02 0.00 0.00 0.00 4 6 -0.05 -0.04 -0.16 -0.01 0.05 -0.02 0.00 0.00 0.00 5 1 0.04 -0.51 0.19 0.05 -0.15 0.20 0.00 0.00 0.00 6 1 0.09 -0.16 0.15 0.07 -0.01 0.19 0.02 0.00 0.00 7 1 -0.09 -0.16 -0.15 0.07 0.01 0.19 0.02 0.00 0.00 8 1 -0.04 -0.51 -0.19 0.05 0.15 0.20 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.00 10 1 -0.04 -0.01 0.02 -0.01 0.03 -0.04 -0.03 0.01 -0.02 11 6 -0.01 0.00 0.00 0.00 0.05 0.01 0.00 0.03 0.00 12 1 0.04 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.09 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.12 0.02 16 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.12 0.02 17 6 0.00 0.05 0.00 0.07 0.00 0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.52 -0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.14 0.33 20 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.52 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.14 0.33 22 1 0.00 -0.09 0.00 -0.11 0.00 -0.56 0.01 0.00 0.01 23 1 0.00 -0.32 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1697.6116 1697.8607 2978.9229 Red. masses -- 9.4807 10.2825 1.0712 Frc consts -- 16.0978 17.4643 5.6009 IR Inten -- 84.3511 416.9355 13.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 -0.01 7 1 -0.04 -0.01 0.00 0.04 0.00 -0.01 0.00 0.01 -0.01 8 1 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.08 0.01 0.01 -0.06 0.01 0.00 0.00 0.00 10 1 -0.11 0.19 -0.08 -0.10 0.20 -0.09 0.00 0.00 0.00 11 6 0.02 0.08 0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 12 1 -0.11 -0.19 -0.08 0.10 0.20 0.09 0.00 0.00 0.00 13 6 -0.08 0.48 0.04 -0.08 0.51 0.04 0.00 0.00 0.00 14 6 -0.08 -0.48 0.04 0.08 0.51 -0.04 0.00 0.00 0.00 15 8 0.04 0.29 -0.03 -0.05 -0.32 0.03 0.00 0.00 0.00 16 8 0.04 -0.29 -0.03 0.05 -0.32 -0.03 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 18 6 0.00 0.16 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 19 1 0.12 -0.21 0.17 -0.09 0.19 -0.11 0.00 0.00 0.00 20 6 0.00 -0.16 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 21 1 0.12 0.21 0.17 0.09 0.19 0.11 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.03 0.00 0.95 0.00 -0.26 23 1 0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.15 55 56 57 A A A Frequencies -- 3096.9003 3146.5880 3149.0901 Red. masses -- 1.0903 1.0870 1.0877 Frc consts -- 6.1610 6.3408 6.3554 IR Inten -- 14.4513 2.7613 1.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 7 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.05 10 1 0.01 0.02 0.03 0.00 0.00 -0.01 0.24 0.34 0.56 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.05 12 1 0.01 -0.02 0.03 0.00 0.00 0.01 -0.24 0.34 -0.56 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 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 0.03 0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.40 -0.37 -0.44 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.03 -0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.40 -0.37 0.44 0.00 0.00 0.00 22 1 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.07 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3161.9782 3165.3101 3179.9534 Red. masses -- 1.0930 1.0962 1.0876 Frc consts -- 6.4386 6.4708 6.4800 IR Inten -- 7.6533 3.5900 0.4836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.14 -0.29 -0.37 6 1 -0.01 -0.04 -0.01 0.00 0.02 0.01 0.07 0.48 0.12 7 1 -0.01 0.04 -0.01 0.00 -0.02 0.01 -0.07 0.48 -0.12 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.14 -0.29 0.37 9 6 -0.02 -0.03 -0.04 0.01 0.02 0.02 0.00 0.00 0.00 10 1 0.21 0.30 0.49 -0.12 -0.17 -0.27 0.01 0.02 0.03 11 6 -0.02 0.03 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 12 1 0.21 -0.30 0.49 -0.12 0.17 -0.27 -0.01 0.02 -0.03 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 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 -0.02 -0.03 -0.03 -0.03 0.00 0.00 0.00 19 1 0.19 0.18 0.21 0.35 0.33 0.39 0.00 0.00 0.00 20 6 -0.02 0.02 -0.02 -0.03 0.03 -0.03 0.00 0.00 0.00 21 1 0.19 -0.18 0.21 0.35 -0.33 0.39 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.6174 3194.1478 3206.0292 Red. masses -- 1.0921 1.0947 1.1031 Frc consts -- 6.5295 6.5804 6.6803 IR Inten -- 2.3897 3.9602 1.8694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 -0.04 0.01 0.00 -0.03 0.01 2 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.04 -0.02 -0.04 -0.04 3 6 -0.01 0.02 -0.02 0.01 -0.02 0.04 -0.02 0.04 -0.04 4 6 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 0.00 0.03 0.01 5 1 0.09 0.17 0.22 0.15 0.29 0.39 0.19 0.37 0.48 6 1 0.09 0.61 0.15 0.07 0.47 0.12 -0.04 -0.28 -0.07 7 1 0.09 -0.61 0.15 -0.07 0.47 -0.12 -0.04 0.28 -0.07 8 1 0.09 -0.17 0.22 -0.15 0.29 -0.39 0.19 -0.37 0.48 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.04 0.01 0.01 0.02 0.00 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.02 0.04 -0.01 0.01 -0.02 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1718.027911827.887162705.84578 X 0.99941 0.00000 0.03428 Y 0.00000 1.00000 0.00000 Z -0.03428 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05041 0.04738 0.03201 Rotational constants (GHZ): 1.05047 0.98734 0.66698 1 imaginary frequencies ignored. Zero-point vibrational energy 471220.7 (Joules/Mol) 112.62444 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.76 160.60 198.13 199.65 274.49 (Kelvin) 409.83 419.74 584.45 634.88 656.84 689.53 703.99 830.05 855.54 907.51 1084.08 1111.99 1120.55 1158.98 1163.41 1170.51 1227.58 1235.00 1279.67 1308.14 1340.26 1394.58 1397.22 1403.67 1443.12 1468.86 1487.66 1545.90 1563.54 1579.84 1602.93 1643.98 1656.46 1784.78 1847.52 1883.90 1889.63 1958.25 1986.12 2013.22 2062.46 2114.98 2126.80 2131.42 2342.76 2442.48 2442.84 4286.00 4455.74 4527.23 4530.83 4549.38 4554.17 4575.24 4583.39 4595.66 4612.76 Zero-point correction= 0.179478 (Hartree/Particle) Thermal correction to Energy= 0.189570 Thermal correction to Enthalpy= 0.190514 Thermal correction to Gibbs Free Energy= 0.143948 Sum of electronic and zero-point Energies= -575.512848 Sum of electronic and thermal Energies= -575.502756 Sum of electronic and thermal Enthalpies= -575.501812 Sum of electronic and thermal Free Energies= -575.548378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.957 40.726 98.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.520 Vibrational 117.180 34.765 26.117 Vibration 1 0.603 1.952 3.525 Vibration 2 0.607 1.940 3.240 Vibration 3 0.614 1.916 2.835 Vibration 4 0.614 1.915 2.821 Vibration 5 0.634 1.853 2.220 Vibration 6 0.683 1.702 1.504 Vibration 7 0.687 1.689 1.464 Vibration 8 0.771 1.457 0.940 Vibration 9 0.801 1.380 0.823 Vibration 10 0.815 1.346 0.776 Vibration 11 0.836 1.296 0.712 Vibration 12 0.845 1.274 0.685 Vibration 13 0.933 1.081 0.491 Vibration 14 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.614615D-66 -66.211397 -152.457375 Total V=0 0.220188D+17 16.342794 37.630675 Vib (Bot) 0.652502D-80 -80.185418 -184.633749 Vib (Bot) 1 0.212941D+01 0.328260 0.755846 Vib (Bot) 2 0.183418D+01 0.263442 0.606599 Vib (Bot) 3 0.147746D+01 0.169517 0.390327 Vib (Bot) 4 0.146581D+01 0.166077 0.382406 Vib (Bot) 5 0.104877D+01 0.020680 0.047618 Vib (Bot) 6 0.673226D+00 -0.171839 -0.395675 Vib (Bot) 7 0.654875D+00 -0.183841 -0.423310 Vib (Bot) 8 0.436767D+00 -0.359750 -0.828356 Vib (Bot) 9 0.391372D+00 -0.407410 -0.938096 Vib (Bot) 10 0.373638D+00 -0.427549 -0.984469 Vib (Bot) 11 0.349199D+00 -0.456927 -1.052114 Vib (Bot) 12 0.339073D+00 -0.469707 -1.081540 Vib (Bot) 13 0.264949D+00 -0.576838 -1.328217 Vib (Bot) 14 0.252500D+00 -0.597738 -1.376343 Vib (V=0) 0.233761D+03 2.368773 5.454301 Vib (V=0) 1 0.268733D+01 0.429320 0.988546 Vib (V=0) 2 0.240111D+01 0.380412 0.875932 Vib (V=0) 3 0.205977D+01 0.313820 0.722597 Vib (V=0) 4 0.204874D+01 0.311486 0.717224 Vib (V=0) 5 0.166186D+01 0.220594 0.507937 Vib (V=0) 6 0.133859D+01 0.126647 0.291617 Vib (V=0) 7 0.132393D+01 0.121865 0.280605 Vib (V=0) 8 0.116390D+01 0.065916 0.151778 Vib (V=0) 9 0.113496D+01 0.054980 0.126596 Vib (V=0) 10 0.112418D+01 0.050837 0.117057 Vib (V=0) 11 0.110987D+01 0.045272 0.104242 Vib (V=0) 12 0.110413D+01 0.043019 0.099056 Vib (V=0) 13 0.106586D+01 0.027700 0.063782 Vib (V=0) 14 0.106014D+01 0.025363 0.058401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104349D+07 6.018488 13.858080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436763 -0.001762804 0.002602729 2 6 -0.001238952 -0.002567744 -0.003166301 3 6 -0.001239062 0.002567679 -0.003166300 4 6 0.000436686 0.001762853 0.002602731 5 1 -0.000328071 -0.000715903 -0.000953967 6 1 0.000190573 0.001337513 0.000465779 7 1 0.000190644 -0.001337516 0.000465789 8 1 -0.000328105 0.000715887 -0.000953970 9 6 0.000216850 0.003408846 -0.000596727 10 1 0.000694202 0.000578266 0.001109325 11 6 0.000217020 -0.003408859 -0.000596687 12 1 0.000694220 -0.000578226 0.001109323 13 6 0.001151947 -0.005332209 -0.000448478 14 6 0.001151665 0.005332274 -0.000448513 15 8 -0.001098441 -0.006055585 0.000681873 16 8 -0.001098737 0.006055535 0.000681858 17 6 -0.000116376 0.000000002 0.000868537 18 6 0.000019816 -0.005909307 0.000129208 19 1 -0.000841937 -0.000518402 -0.000884139 20 6 0.000019528 0.005909308 0.000129200 21 1 -0.000841964 0.000518355 -0.000884141 22 1 0.001449385 0.000000032 -0.000421490 23 1 0.000262344 0.000000004 0.001674362 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055585 RMS 0.002111575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006440178 RMS 0.000806497 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 --- -0.00983 0.00117 0.00146 0.00153 0.00276 Eigenvalues --- 0.00408 0.00564 0.00657 0.00698 0.00751 Eigenvalues --- 0.00778 0.00810 0.00818 0.00919 0.00966 Eigenvalues --- 0.01203 0.01349 0.01639 0.01738 0.01739 Eigenvalues --- 0.01824 0.01996 0.02006 0.02098 0.02375 Eigenvalues --- 0.02468 0.02742 0.02821 0.03041 0.03348 Eigenvalues --- 0.03661 0.04195 0.05295 0.07281 0.08111 Eigenvalues --- 0.09723 0.10076 0.10203 0.10901 0.11454 Eigenvalues --- 0.12093 0.12687 0.15948 0.18573 0.20225 Eigenvalues --- 0.20679 0.22217 0.22939 0.24218 0.24781 Eigenvalues --- 0.24829 0.25929 0.26014 0.28385 0.31651 Eigenvalues --- 0.33649 0.35154 0.35163 0.35912 0.36091 Eigenvalues --- 0.49656 0.76365 0.76869 Eigenvalue 1 is -9.83D-03 should be greater than 0.000000 Eigenvector: R3 R14 R19 R18 R5 1 0.32268 0.32204 0.23412 0.23364 0.17334 R16 R4 R15 R9 R12 1 0.17294 0.16198 0.16127 0.15504 0.15449 Angle between quadratic step and forces= 68.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372341 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00001690 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65973 -0.00284 0.00000 -0.01619 -0.01619 2.64354 R2 2.04724 -0.00089 0.00000 -0.00435 -0.00436 2.04288 R3 4.13579 0.00048 0.00000 0.02415 0.02412 4.15991 R4 4.67111 0.00008 0.00000 0.00923 0.00924 4.68034 R5 5.38516 -0.00010 0.00000 0.00861 0.00858 5.39375 R6 2.85662 -0.00195 0.00000 -0.00662 -0.00663 2.85000 R7 2.64028 -0.00389 0.00000 -0.00414 -0.00413 2.63615 R8 2.04619 -0.00123 0.00000 -0.00311 -0.00311 2.04308 R9 5.35136 -0.00125 0.00000 0.00129 0.00132 5.35268 R10 2.65973 -0.00284 0.00000 -0.01618 -0.01618 2.64355 R11 2.04619 -0.00123 0.00000 -0.00311 -0.00311 2.04308 R12 5.35136 -0.00125 0.00000 0.00120 0.00123 5.35259 R13 2.04724 -0.00089 0.00000 -0.00435 -0.00436 2.04288 R14 4.13579 0.00048 0.00000 0.02403 0.02401 4.15980 R15 4.67111 0.00008 0.00000 0.00912 0.00912 4.68023 R16 5.38516 -0.00010 0.00000 0.00854 0.00851 5.39368 R17 2.85662 -0.00195 0.00000 -0.00662 -0.00663 2.84999 R18 4.97959 -0.00015 0.00000 0.01717 0.01717 4.99675 R19 4.97959 -0.00015 0.00000 0.01726 0.01725 4.99684 R20 2.05029 -0.00094 0.00000 -0.00409 -0.00409 2.04620 R21 2.66929 -0.00354 0.00000 -0.01910 -0.01914 2.65016 R22 2.79115 -0.00099 0.00000 -0.00120 -0.00119 2.78996 R23 4.99273 -0.00033 0.00000 0.00840 0.00841 5.00115 R24 5.00663 -0.00043 0.00000 0.00066 0.00067 5.00730 R25 5.28998 -0.00030 0.00000 0.00047 0.00047 5.29045 R26 2.05029 -0.00095 0.00000 -0.00410 -0.00409 2.04620 R27 2.79115 -0.00100 0.00000 -0.00121 -0.00120 2.78996 R28 4.99274 -0.00032 0.00000 0.00844 0.00845 5.00119 R29 5.00663 -0.00044 0.00000 0.00059 0.00060 5.00722 R30 5.28999 -0.00029 0.00000 0.00049 0.00049 5.29048 R31 2.31436 -0.00619 0.00000 -0.00839 -0.00839 2.30597 R32 2.80814 -0.00096 0.00000 -0.00080 -0.00080 2.80734 R33 2.31436 -0.00619 0.00000 -0.00838 -0.00838 2.30597 R34 2.80814 -0.00096 0.00000 -0.00080 -0.00079 2.80734 R35 2.08200 -0.00150 0.00000 -0.00439 -0.00439 2.07761 R36 2.06014 -0.00059 0.00000 -0.00487 -0.00488 2.05526 R37 2.05294 -0.00131 0.00000 -0.00331 -0.00331 2.04963 R38 2.53966 -0.00644 0.00000 -0.01266 -0.01266 2.52701 R39 2.05294 -0.00131 0.00000 -0.00331 -0.00331 2.04963 A1 2.16601 0.00017 0.00000 0.00130 0.00129 2.16730 A2 2.22305 -0.00014 0.00000 -0.00663 -0.00663 2.21641 A3 1.47111 0.00026 0.00000 -0.00334 -0.00334 1.46776 A4 1.85808 -0.00014 0.00000 0.00144 0.00143 1.85950 A5 1.43970 0.00007 0.00000 -0.00047 -0.00046 1.43924 A6 1.59618 0.00007 0.00000 -0.00204 -0.00204 1.59414 A7 2.15971 -0.00014 0.00000 0.00152 0.00151 2.16122 A8 0.82389 -0.00040 0.00000 -0.00308 -0.00308 0.82081 A9 2.06740 -0.00003 0.00000 -0.00351 -0.00352 2.06388 A10 1.90021 0.00034 0.00000 0.00123 0.00123 1.90144 A11 2.18410 -0.00020 0.00000 -0.00086 -0.00084 2.18326 A12 2.19132 -0.00014 0.00000 -0.00045 -0.00046 2.19086 A13 1.57351 0.00003 0.00000 -0.00140 -0.00141 1.57210 A14 2.07241 -0.00022 0.00000 -0.00484 -0.00485 2.06757 A15 1.90021 0.00034 0.00000 0.00124 0.00124 1.90145 A16 2.19132 -0.00014 0.00000 -0.00045 -0.00046 2.19086 A17 1.57351 0.00003 0.00000 -0.00139 -0.00140 1.57211 A18 2.18410 -0.00020 0.00000 -0.00087 -0.00085 2.18326 A19 2.07241 -0.00022 0.00000 -0.00484 -0.00485 2.06756 A20 2.16601 0.00017 0.00000 0.00129 0.00128 2.16729 A21 2.22305 -0.00014 0.00000 -0.00662 -0.00662 2.21642 A22 1.47111 0.00026 0.00000 -0.00335 -0.00335 1.46776 A23 1.85808 -0.00014 0.00000 0.00143 0.00142 1.85950 A24 1.43970 0.00007 0.00000 -0.00047 -0.00046 1.43924 A25 1.59618 0.00007 0.00000 -0.00204 -0.00204 1.59415 A26 2.15971 -0.00014 0.00000 0.00153 0.00152 2.16123 A27 0.82389 -0.00040 0.00000 -0.00306 -0.00307 0.82083 A28 2.06740 -0.00003 0.00000 -0.00349 -0.00349 2.06391 A29 0.82760 -0.00054 0.00000 -0.00494 -0.00494 0.82266 A30 2.10299 -0.00042 0.00000 -0.00900 -0.00900 2.09398 A31 1.56809 -0.00003 0.00000 0.00143 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088414,-0.00144939,-0.00000003,0.00042149,-0.00026234,0.,-0.00167436\\ \@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 1 hours 12 minutes 59.3 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 26 16:54:06 2016.