Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039335/Gau-34905.inp" -scrdir="/home/scan-user-1/run/10039335/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 34906. 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: ES64L-G09RevD.01 24-Apr-2013 24-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.382142.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07062 -1.40091 0. H -1.66535 -0.85586 -0.72608 C -0.14139 -0.74919 0.80352 H 0.01798 0.32466 0.7106 C -1.07053 -2.80724 0.00001 H -1.66518 -3.3524 -0.72605 C -0.14111 -3.45882 0.80354 H 0.0183 -4.53267 0.7107 C 0.24978 -2.87444 2.13698 H -0.46897 -3.24619 2.89697 H 1.24115 -3.26428 2.4439 C 0.24977 -1.33347 2.13692 H -0.46883 -0.96168 2.89704 H 1.24119 -0.94358 2.4436 C 1.5811 -2.80453 -0.29364 H 1.32107 -3.52071 -1.04977 C 1.58112 -1.40366 -0.29383 H 1.32073 -0.68758 -1.0499 O 2.65015 -0.93893 0.50366 O 2.65023 -3.269 0.50393 C 3.31425 -2.10389 1.06156 H 4.35616 -2.10389 0.71451 H 3.17142 -2.10376 2.1498 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1443 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1543 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9441 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.6871 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.1881 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 95.6251 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 114.8021 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 98.0274 calculate D2E/DX2 analytically ! ! A9 A(12,3,17) 97.233 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1494 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 117.9416 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1545 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6849 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1834 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 95.6333 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8026 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.026 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 97.2419 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9307 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9052 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.807 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7654 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5896 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 122.9863 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8076 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9319 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9037 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5655 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5899 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 122.9985 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 87.8386 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 107.7708 calculate D2E/DX2 analytically ! ! A35 A(7,15,20) 102.6317 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8433 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2066 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2029 calculate D2E/DX2 analytically ! ! A39 A(3,17,15) 107.7633 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 87.8219 calculate D2E/DX2 analytically ! ! A41 A(3,17,19) 102.6267 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8508 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2065 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2123 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6734 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2055 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7395 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7404 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 61.4448 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.822 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8018 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 154.6427 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -103.6061 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.2629 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -35.2926 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 66.4585 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 170.1656 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -170.1688 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 33.6159 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -87.577 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 157.5334 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -169.5686 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 69.2384 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -45.6511 calculate D2E/DX2 analytically ! ! D17 D(17,3,12,9) -67.2282 calculate D2E/DX2 analytically ! ! D18 D(17,3,12,13) 171.5788 calculate D2E/DX2 analytically ! ! D19 D(17,3,12,14) 56.6893 calculate D2E/DX2 analytically ! ! D20 D(1,3,17,15) -58.266 calculate D2E/DX2 analytically ! ! D21 D(1,3,17,18) 75.2784 calculate D2E/DX2 analytically ! ! D22 D(1,3,17,19) -173.4653 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,15) 179.608 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,18) -46.8477 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,19) 64.4086 calculate D2E/DX2 analytically ! ! D26 D(12,3,17,15) 63.1889 calculate D2E/DX2 analytically ! ! D27 D(12,3,17,18) -163.2667 calculate D2E/DX2 analytically ! ! D28 D(12,3,17,19) -52.0104 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.2707 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 35.3022 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,15) -66.4633 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.7913 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -154.6357 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 103.5987 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 87.5583 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -157.5514 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.6337 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.2402 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.6501 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.5679 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -171.5835 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -56.6932 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 67.2245 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -75.2857 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 58.2592 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) 173.4598 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 46.8396 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.6154 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) -64.4148 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 163.2608 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -63.1942 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) 52.0064 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,23) 98.6441 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.0954 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5547 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) 0.0108 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 120.2708 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.5276 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -120.2473 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0127 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.2143 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.5504 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.1896 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0121 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,14) 29.1271 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2812 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,23) -98.6568 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,23) 26.542 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,23) 145.0822 calculate D2E/DX2 analytically ! ! D70 D(12,14,23,11) -29.1223 calculate D2E/DX2 analytically ! ! D71 D(12,14,23,21) 69.2849 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,3) 0.0035 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -103.492 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,19) 110.7768 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,3) 103.5266 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0311 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -145.7001 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,3) -110.7776 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 145.7269 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0044 calculate D2E/DX2 analytically ! ! D81 D(7,15,20,21) -112.0878 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 155.3045 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 2.0709 calculate D2E/DX2 analytically ! ! D84 D(3,17,19,21) 112.0852 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -2.0639 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -155.326 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 3.2694 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 119.4908 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -113.8447 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -3.272 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -119.493 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 113.8415 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) 89.6397 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 26.153 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) -26.1479 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -89.6345 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.2549 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) 148.2585 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070615 -1.400911 0.000000 2 1 0 -1.665348 -0.855856 -0.726084 3 6 0 -0.141385 -0.749187 0.803520 4 1 0 0.017985 0.324659 0.710603 5 6 0 -1.070527 -2.807237 0.000005 6 1 0 -1.665179 -3.352397 -0.726053 7 6 0 -0.141111 -3.458816 0.803535 8 1 0 0.018303 -4.532666 0.710704 9 6 0 0.249784 -2.874437 2.136979 10 1 0 -0.468972 -3.246185 2.896965 11 1 0 1.241149 -3.264277 2.443896 12 6 0 0.249769 -1.333471 2.136921 13 1 0 -0.468827 -0.961684 2.897039 14 1 0 1.241191 -0.943582 2.443600 15 6 0 1.581101 -2.804530 -0.293639 16 1 0 1.321071 -3.520709 -1.049767 17 6 0 1.581119 -1.403656 -0.293825 18 1 0 1.320731 -0.687575 -1.049904 19 8 0 2.650146 -0.938934 0.503664 20 8 0 2.650226 -3.268996 0.503929 21 6 0 3.314250 -2.103888 1.061562 22 1 0 4.356161 -2.103887 0.714510 23 1 0 3.171424 -2.103761 2.149795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085353 0.000000 3 C 1.390632 2.161835 0.000000 4 H 2.160463 2.508245 1.089577 0.000000 5 C 1.406326 2.165388 2.396771 3.390956 0.000000 6 H 2.165400 2.496541 3.382047 4.291592 1.085344 7 C 2.396794 3.382075 2.709629 3.787959 1.390694 8 H 3.390978 4.291617 3.787985 4.857325 2.160497 9 C 2.912286 3.992434 2.539255 3.510341 2.512846 10 H 3.487036 4.502385 3.274878 4.215238 2.991140 11 H 3.845649 4.929198 3.305739 4.169040 3.394898 12 C 2.512846 3.477440 1.507431 2.199432 2.912315 13 H 2.991305 3.817052 2.129600 2.583054 3.487250 14 H 3.394816 4.301460 2.153873 2.471426 3.845570 15 C 3.014626 3.811006 2.897439 3.639184 2.667839 16 H 3.363884 4.015583 3.640712 4.425358 2.707546 17 C 2.667964 3.320615 2.144648 2.537585 3.014565 18 H 2.707339 3.008296 2.361516 2.412706 3.363538 19 O 3.783010 4.488059 2.813994 2.927074 4.193762 20 O 4.193846 5.095131 3.772570 4.459346 3.783010 21 C 4.565975 5.435960 3.720647 4.109304 4.565947 22 H 5.518568 6.315969 4.697984 4.971682 5.518529 23 H 4.807339 5.763880 3.823876 4.232337 4.807351 6 7 8 9 10 6 H 0.000000 7 C 2.161885 0.000000 8 H 2.508270 1.089580 0.000000 9 C 3.477425 1.507438 2.199447 0.000000 10 H 3.816864 2.129590 2.583062 1.110129 0.000000 11 H 4.301521 2.153897 2.471461 1.108593 1.769212 12 C 3.992456 2.539251 3.510345 1.540966 2.180076 13 H 4.502617 3.275031 4.215361 2.180073 2.284501 14 H 4.929105 3.305597 4.168922 2.192055 2.903821 15 C 3.320463 2.144270 2.537222 2.772219 3.818090 16 H 3.008456 2.361469 2.412575 3.423547 4.342385 17 C 3.810887 2.897233 3.638980 3.137588 4.216506 18 H 4.015198 3.640329 4.425018 4.010675 5.032623 19 O 5.095001 3.772379 4.459190 3.489359 4.558530 20 O 4.488043 2.813780 2.926882 2.929957 3.931480 21 C 5.435904 3.720474 4.109176 3.337847 4.357329 22 H 6.315895 4.697788 4.971518 4.413558 5.417551 23 H 5.763881 3.823804 4.232344 3.021603 3.887914 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.903669 1.110128 0.000000 14 H 2.320695 1.108595 1.769208 0.000000 15 C 2.796611 3.137528 4.216481 3.327333 0.000000 16 H 3.503973 4.010820 5.032854 4.341840 1.073433 17 C 3.327553 2.772354 3.818276 2.796554 1.400874 18 H 4.341931 3.423448 4.342351 3.503775 2.263013 19 O 3.340209 2.930017 3.931508 2.397609 2.293250 20 O 2.397706 3.489286 4.558416 3.339948 1.412399 21 C 2.748654 3.337811 4.357210 2.748438 2.308955 22 H 3.747076 4.413530 5.417432 3.746878 3.034505 23 H 2.271399 3.021520 3.887691 2.271153 2.998429 16 17 18 19 20 16 H 0.000000 17 C 2.262960 0.000000 18 H 2.833134 1.073419 0.000000 19 O 3.293198 1.412365 2.060121 0.000000 20 O 2.060093 2.293228 3.293279 2.330062 0.000000 21 C 3.230767 2.308927 3.230843 1.452378 1.452363 22 H 3.785740 3.034456 3.785886 2.076550 2.076545 23 H 3.958377 2.998416 3.958374 2.082859 2.082857 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023505 -0.703091 -0.702517 2 1 0 2.618238 -1.248146 -1.428601 3 6 0 1.094275 -1.354815 0.101003 4 1 0 0.934905 -2.428661 0.008086 5 6 0 2.023417 0.703235 -0.702512 6 1 0 2.618069 1.248395 -1.428570 7 6 0 1.094001 1.354814 0.101018 8 1 0 0.934587 2.428664 0.008187 9 6 0 0.703106 0.770435 1.434462 10 1 0 1.421862 1.142183 2.194448 11 1 0 -0.288259 1.160275 1.741379 12 6 0 0.703121 -0.770531 1.434404 13 1 0 1.421717 -1.142318 2.194522 14 1 0 -0.288301 -1.160420 1.741083 15 6 0 -0.628211 0.700528 -0.996156 16 1 0 -0.368181 1.416707 -1.752284 17 6 0 -0.628229 -0.700346 -0.996342 18 1 0 -0.367841 -1.416427 -1.752421 19 8 0 -1.697256 -1.165068 -0.198853 20 8 0 -1.697336 1.164994 -0.198588 21 6 0 -2.361360 -0.000114 0.359045 22 1 0 -3.403271 -0.000115 0.011993 23 1 0 -2.218534 -0.000241 1.447278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000426 1.0978195 1.0231928 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823870037137 -1.328649661315 -1.327564779787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.947752431524 -2.358654445392 -2.699664689257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.067879705733 -2.560229368806 0.190867962509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.766713859248 -4.589504189104 0.015280279420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 3.823703993584 1.328921332257 -1.327555331157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.947433515778 2.359124324159 -2.699606107747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.067362406979 2.560227362968 0.190896308401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.766113797919 4.589509799372 0.015471141759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.328677805406 1.455911165299 2.710740281941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 2.686929868479 2.158412946776 4.146905686768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -0.544730472371 2.192602178831 3.290729357467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.328705874792 -1.456092554791 2.710630677825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.686655448267 -2.158668293501 4.147045526502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.544810257286 -2.192875809119 3.290169998532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.187146733193 1.323806319415 -1.882462071722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.695761118350 2.677188444880 -3.311336913128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.187180999632 -1.323461887262 -1.882813560782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.695119119833 -2.676658912948 -3.311595805608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.207349341680 -2.201659003366 -0.375777756794 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.207500101672 2.201520049292 -0.375276979368 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.462323816398 -0.000214866792 0.678496673291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.431250261240 -0.000216569561 0.022663439421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.192421791766 -0.000454887639 2.734959012060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3656478043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300536674E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05037 0.35477 -0.01506 0.14088 0.38512 2 1PX -0.02396 -0.08929 0.00892 -0.01438 0.01156 3 1PY 0.00885 0.06369 0.01132 0.03197 0.09469 4 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02293 5 2 H 1S 0.01265 0.10627 -0.00635 0.06573 0.16475 6 3 C 1S 0.07568 0.34944 -0.04561 -0.01420 0.04466 7 1PX -0.01825 0.03886 0.01516 0.02025 0.12747 8 1PY 0.02592 0.10883 0.00248 -0.00167 0.03211 9 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 10 4 H 1S 0.02719 0.11186 -0.02572 0.00007 -0.00013 11 5 C 1S 0.05037 0.35475 0.01497 0.14093 0.38414 12 1PX -0.02396 -0.08928 -0.00891 -0.01440 0.01190 13 1PY -0.00886 -0.06372 0.01133 -0.03194 -0.09539 14 1PZ 0.01353 0.07421 0.00400 -0.03794 -0.02319 15 6 H 1S 0.01265 0.10626 0.00632 0.06575 0.16429 16 7 C 1S 0.07569 0.34944 0.04555 -0.01408 0.04281 17 1PX -0.01826 0.03887 -0.01518 0.02023 0.12733 18 1PY -0.02593 -0.10881 0.00251 0.00168 -0.03216 19 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13711 20 8 H 1S 0.02719 0.11187 0.02570 0.00013 -0.00101 21 9 C 1S 0.08109 0.32368 0.02498 -0.30788 -0.28414 22 1PX -0.01142 0.03522 -0.00483 0.00652 0.03087 23 1PY -0.01308 -0.04997 0.01503 0.05627 0.04985 24 1PZ -0.02366 -0.07933 -0.01047 -0.03813 -0.04047 25 10 H 1S 0.02515 0.12582 0.00896 -0.14068 -0.12433 26 11 H 1S 0.04719 0.11256 0.02050 -0.14376 -0.13449 27 12 C 1S 0.08109 0.32368 -0.02504 -0.30794 -0.28321 28 1PX -0.01142 0.03523 0.00481 0.00652 0.03098 29 1PY 0.01308 0.04999 0.01502 -0.05623 -0.05039 30 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04079 31 13 H 1S 0.02515 0.12581 -0.00899 -0.14071 -0.12390 32 14 H 1S 0.04719 0.11256 -0.02052 -0.14379 -0.13407 33 15 C 1S 0.29179 0.07911 0.15748 0.36396 -0.22078 34 1PX -0.13046 0.09777 -0.11557 0.00270 0.01700 35 1PY -0.07008 -0.01761 0.11101 -0.07826 0.04159 36 1PZ 0.10476 -0.00690 0.08468 -0.04913 0.00418 37 16 H 1S 0.07241 0.05048 0.06544 0.16181 -0.08356 38 17 C 1S 0.29182 0.07905 -0.15745 0.36394 -0.22045 39 1PX -0.13048 0.09779 0.11554 0.00271 0.01719 40 1PY 0.07003 0.01765 0.11106 0.07828 -0.04183 41 1PZ 0.10481 -0.00692 -0.08466 -0.04910 0.00417 42 18 H 1S 0.07241 0.05047 -0.06543 0.16179 -0.08327 43 19 O 1S 0.47135 -0.14697 -0.62421 -0.04705 0.05181 44 1PX 0.05741 0.03528 -0.05467 0.16516 -0.14860 45 1PY 0.21081 -0.05207 -0.08856 -0.04776 0.05368 46 1PZ -0.03220 -0.00506 0.03464 -0.15668 0.10288 47 20 O 1S 0.47127 -0.14683 0.62428 -0.04706 0.05218 48 1PX 0.05741 0.03529 0.05466 0.16516 -0.14882 49 1PY -0.21079 0.05206 -0.08860 0.04781 -0.05380 50 1PZ -0.03223 -0.00507 -0.03465 -0.15667 0.10297 51 21 C 1S 0.33187 -0.11908 0.00006 -0.34959 0.29622 52 1PX 0.15156 -0.02325 0.00001 0.02437 -0.03453 53 1PY 0.00001 0.00002 0.25060 0.00000 0.00013 54 1PZ -0.11791 0.04121 0.00001 -0.04429 0.00186 55 22 H 1S 0.10120 -0.04738 0.00002 -0.15741 0.14581 56 23 H 1S 0.10829 -0.02763 0.00002 -0.18248 0.12005 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23695 -0.07765 0.00975 -0.29736 -0.19338 2 1PX 0.07876 -0.02542 -0.00869 0.01660 -0.17509 3 1PY 0.16964 -0.01739 -0.00557 0.19927 -0.22349 4 1PZ -0.06395 -0.01097 -0.02740 0.01125 0.15040 5 2 H 1S -0.10875 -0.03512 0.01379 -0.19240 -0.13857 6 3 C 1S -0.45385 -0.02353 -0.05763 -0.06518 0.36559 7 1PX -0.03355 -0.04073 -0.02486 -0.17617 -0.02625 8 1PY 0.01890 0.00079 -0.00318 -0.00864 -0.13715 9 1PZ -0.00231 -0.01769 -0.11100 0.23802 -0.01591 10 4 H 1S -0.21778 -0.00842 -0.01285 -0.01919 0.25248 11 5 C 1S 0.23847 -0.07765 -0.00970 0.29747 -0.19330 12 1PX -0.07874 -0.02542 0.00873 -0.01658 -0.17512 13 1PY 0.16924 0.01739 -0.00564 0.19917 0.22352 14 1PZ 0.06386 -0.01098 0.02737 -0.01131 0.15040 15 6 H 1S 0.10940 -0.03512 -0.01376 0.19247 -0.13852 16 7 C 1S 0.45404 -0.02356 0.05750 0.06507 0.36563 17 1PX 0.03407 -0.04073 0.02490 0.17617 -0.02619 18 1PY 0.01878 -0.00081 -0.00325 -0.00866 0.13715 19 1PZ 0.00180 -0.01773 0.11102 -0.23802 -0.01594 20 8 H 1S 0.21778 -0.00844 0.01275 0.01911 0.25250 21 9 C 1S 0.23397 -0.02640 0.17098 -0.31601 -0.15480 22 1PX 0.02807 -0.02641 0.01190 0.02754 0.03887 23 1PY 0.13945 0.00030 0.09393 -0.17135 0.15151 24 1PZ -0.07898 -0.00224 0.00727 -0.03225 -0.19135 25 10 H 1S 0.11076 -0.02198 0.10084 -0.17610 -0.10278 26 11 H 1S 0.10572 0.00697 0.09158 -0.19323 -0.08800 27 12 C 1S -0.23505 -0.02633 -0.17092 0.31605 -0.15474 28 1PX -0.02796 -0.02641 -0.01191 -0.02754 0.03889 29 1PY 0.13925 -0.00034 0.09398 -0.17131 -0.15153 30 1PZ 0.07882 -0.00225 -0.00721 0.03228 -0.19135 31 13 H 1S -0.11123 -0.02194 -0.10080 0.17612 -0.10276 32 14 H 1S -0.10623 0.00702 -0.09155 0.19325 -0.08795 33 15 C 1S 0.08204 0.26146 -0.33695 -0.09354 -0.04202 34 1PX 0.05064 0.11498 0.02724 0.02451 0.06286 35 1PY 0.05911 -0.21535 -0.22902 -0.06337 0.08141 36 1PZ 0.00121 -0.11229 0.03614 -0.00897 0.03024 37 16 H 1S 0.07166 0.10570 -0.25179 -0.05402 0.01548 38 17 C 1S -0.08299 0.26145 0.33700 0.09353 -0.04190 39 1PX -0.05053 0.11498 -0.02720 -0.02450 0.06282 40 1PY 0.05892 0.21539 -0.22899 -0.06338 -0.08150 41 1PZ -0.00117 -0.11222 -0.03620 0.00895 0.03020 42 18 H 1S -0.07203 0.10569 0.25182 0.05401 0.01558 43 19 O 1S 0.09104 -0.37410 -0.10981 -0.04679 0.03740 44 1PX -0.05545 -0.09075 0.28287 0.11638 -0.01513 45 1PY 0.02237 0.16765 -0.06248 -0.02359 -0.03607 46 1PZ 0.02422 0.07010 -0.24511 -0.06972 0.03428 47 20 O 1S -0.09086 -0.37415 0.10975 0.04681 0.03744 48 1PX 0.05479 -0.09073 -0.28287 -0.11638 -0.01527 49 1PY 0.02215 -0.16766 -0.06258 -0.02359 0.03603 50 1PZ -0.02374 0.07004 0.24509 0.06971 0.03441 51 21 C 1S 0.00066 0.43114 0.00002 -0.00002 0.04224 52 1PX -0.00008 -0.09797 -0.00002 0.00000 -0.02503 53 1PY -0.06684 -0.00004 0.27616 0.10146 0.00007 54 1PZ 0.00001 0.08084 0.00004 0.00001 0.01773 55 22 H 1S 0.00033 0.23011 0.00001 -0.00001 0.03095 56 23 H 1S 0.00028 0.23109 0.00001 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.01427 0.02940 -0.03584 0.23070 0.01918 2 1PX -0.06885 0.07039 -0.19176 0.12893 0.05203 3 1PY 0.06256 -0.03264 0.19566 -0.13116 0.06952 4 1PZ 0.11713 -0.16560 0.15871 -0.10410 0.04309 5 2 H 1S -0.10090 0.11988 -0.21940 0.25447 -0.01399 6 3 C 1S 0.02669 -0.01470 -0.05586 -0.22116 0.00956 7 1PX 0.01835 -0.11313 -0.03103 0.13854 -0.00541 8 1PY 0.12927 -0.12153 0.29059 0.17467 0.02446 9 1PZ 0.03990 -0.06278 -0.01507 0.00381 0.08090 10 4 H 1S -0.07859 0.08648 -0.20889 -0.24496 -0.01417 11 5 C 1S -0.01424 0.02933 -0.03591 -0.23071 0.01940 12 1PX -0.06884 0.07036 -0.19176 -0.12889 0.05220 13 1PY -0.06256 0.03261 -0.19573 -0.13119 -0.06940 14 1PZ 0.11712 -0.16556 0.15873 0.10410 0.04280 15 6 H 1S -0.10088 0.11981 -0.21946 -0.25447 -0.01364 16 7 C 1S 0.02668 -0.01463 -0.05580 0.22117 0.00912 17 1PX 0.01839 -0.11321 -0.03104 -0.13855 -0.00545 18 1PY -0.12929 0.12154 -0.29054 0.17465 -0.02466 19 1PZ 0.03991 -0.06275 -0.01508 -0.00380 0.08074 20 8 H 1S -0.07861 0.08653 -0.20883 0.24496 -0.01450 21 9 C 1S -0.03706 -0.02636 -0.01677 -0.16836 -0.00842 22 1PX 0.01443 -0.23285 -0.02050 0.00300 0.01540 23 1PY -0.03132 0.06318 -0.14512 -0.06477 0.02058 24 1PZ -0.12961 0.02848 -0.14809 -0.17459 -0.08598 25 10 H 1S -0.07538 -0.08127 -0.11862 -0.17286 -0.03349 26 11 H 1S -0.05289 0.16718 -0.04686 -0.12668 -0.02189 27 12 C 1S -0.03707 -0.02632 -0.01672 0.16838 -0.00868 28 1PX 0.01443 -0.23286 -0.02051 -0.00303 0.01555 29 1PY 0.03133 -0.06320 0.14511 -0.06475 -0.02048 30 1PZ -0.12961 0.02851 -0.14805 0.17460 -0.08634 31 13 H 1S -0.07539 -0.08121 -0.11860 0.17287 -0.03375 32 14 H 1S -0.05288 0.16723 -0.04680 0.12667 -0.02218 33 15 C 1S -0.07134 0.01613 0.04090 0.03964 -0.02134 34 1PX -0.05311 0.09267 0.14225 0.10803 -0.25431 35 1PY -0.25476 0.06636 0.09475 0.02869 0.18064 36 1PZ 0.25137 0.13365 -0.03156 -0.05788 0.20261 37 16 H 1S -0.26671 0.00219 0.09417 0.08632 -0.07166 38 17 C 1S -0.07134 0.01613 0.04090 -0.03968 -0.02198 39 1PX -0.05315 0.09268 0.14230 -0.10809 -0.25490 40 1PY 0.25470 -0.06640 -0.09476 0.02865 -0.18029 41 1PZ 0.25142 0.13360 -0.03163 0.05794 0.20342 42 18 H 1S -0.26671 0.00225 0.09423 -0.08639 -0.07274 43 19 O 1S -0.14363 -0.00054 0.12566 0.02632 -0.15308 44 1PX 0.11169 0.23594 0.02280 0.12728 0.31820 45 1PY 0.27358 -0.06628 -0.21351 -0.04259 0.00391 46 1PZ 0.09825 0.21832 0.10825 -0.11798 -0.29440 47 20 O 1S -0.14363 -0.00054 0.12566 -0.02639 -0.15332 48 1PX 0.11171 0.23593 0.02283 -0.12731 0.31730 49 1PY -0.27358 0.06624 0.21347 -0.04271 -0.00418 50 1PZ 0.09819 0.21834 0.10825 0.11785 -0.29384 51 21 C 1S -0.09886 0.01921 0.03061 0.00000 0.14284 52 1PX 0.32123 0.22115 -0.05174 -0.00005 -0.31597 53 1PY 0.00002 -0.00004 -0.00005 0.15657 0.00051 54 1PZ -0.05325 0.41437 0.23576 -0.00008 0.15177 55 22 H 1S -0.23988 -0.20489 0.00456 0.00005 0.25922 56 23 H 1S -0.07023 0.30831 0.16746 -0.00007 0.15710 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05172 -0.00176 -0.00945 0.01732 0.01885 2 1PX -0.03379 0.00223 0.24122 -0.18616 -0.03770 3 1PY 0.02455 -0.11412 0.27990 0.02420 0.16961 4 1PZ 0.07521 0.12493 -0.07045 0.24713 0.07082 5 2 H 1S -0.08437 -0.01874 0.02546 -0.19959 -0.10378 6 3 C 1S 0.11592 -0.02144 0.01446 0.08574 -0.00391 7 1PX 0.01811 0.20346 -0.15327 0.15794 -0.00635 8 1PY -0.06133 -0.01616 -0.04533 0.38781 -0.01203 9 1PZ 0.04884 -0.02944 0.35747 0.06311 0.01672 10 4 H 1S 0.09273 -0.02017 0.03742 -0.26619 0.01317 11 5 C 1S 0.05166 -0.00181 -0.00948 -0.01728 0.01888 12 1PX 0.03356 0.00218 0.24119 0.18616 -0.03812 13 1PY 0.02481 0.11410 -0.27989 0.02374 -0.16967 14 1PZ -0.07529 0.12495 -0.07037 -0.24696 0.07147 15 6 H 1S 0.08438 -0.01879 0.02536 0.19935 -0.10430 16 7 C 1S -0.11597 -0.02138 0.01447 -0.08574 -0.00371 17 1PX -0.01804 0.20344 -0.15323 -0.15806 -0.00587 18 1PY -0.06129 0.01630 0.04522 0.38784 0.01113 19 1PZ -0.04919 -0.02947 0.35747 -0.06294 0.01691 20 8 H 1S -0.09273 -0.02005 0.03737 0.26623 0.01254 21 9 C 1S 0.07159 -0.02982 -0.00609 -0.03423 -0.00918 22 1PX -0.03922 0.37891 0.19591 -0.19731 -0.07095 23 1PY 0.02607 0.00864 0.26777 0.01286 0.07339 24 1PZ 0.10066 0.20932 -0.22519 0.13319 0.00872 25 10 H 1S 0.07038 0.26059 0.04169 -0.04031 -0.01839 26 11 H 1S 0.08452 -0.18899 -0.10312 0.14754 0.06216 27 12 C 1S -0.07157 -0.02976 -0.00611 0.03420 -0.00927 28 1PX 0.03922 0.37887 0.19590 0.19715 -0.07156 29 1PY 0.02620 -0.00866 -0.26775 0.01264 -0.07342 30 1PZ -0.10030 0.20940 -0.22519 -0.13321 0.00898 31 13 H 1S -0.07024 0.26062 0.04165 0.04023 -0.01857 32 14 H 1S -0.08446 -0.18895 -0.10309 -0.14738 0.06259 33 15 C 1S 0.19180 0.03201 0.03619 -0.03527 -0.06862 34 1PX 0.17384 -0.05637 0.03748 0.02205 -0.08317 35 1PY 0.11818 0.02003 -0.06590 -0.00296 0.37832 36 1PZ -0.25334 -0.04585 -0.06040 0.03254 -0.18578 37 16 H 1S 0.31471 0.03727 0.01937 -0.02134 0.23012 38 17 C 1S -0.19171 0.03208 0.03616 0.03512 -0.06868 39 1PX -0.17303 -0.05629 0.03749 -0.02222 -0.08306 40 1PY 0.11872 -0.02006 0.06593 -0.00388 -0.37826 41 1PZ 0.25263 -0.04590 -0.06036 -0.03303 -0.18566 42 18 H 1S -0.31445 0.03734 0.01933 0.02192 0.23000 43 19 O 1S 0.08296 -0.00328 0.04433 -0.01795 -0.12839 44 1PX 0.27823 0.12098 -0.04544 -0.06780 -0.01406 45 1PY -0.12352 -0.01063 -0.06050 0.07658 0.29014 46 1PZ -0.15962 0.06706 0.07989 -0.10110 -0.06289 47 20 O 1S -0.08243 -0.00325 0.04430 0.01763 -0.12838 48 1PX -0.27924 0.12103 -0.04549 0.06772 -0.01433 49 1PY -0.12348 0.01067 0.06040 0.07582 -0.29018 50 1PZ 0.16065 0.06701 0.07990 0.10102 -0.06333 51 21 C 1S -0.00023 0.04243 -0.00936 0.00007 0.06156 52 1PX 0.00056 0.16935 0.03563 0.00047 0.35319 53 1PY 0.33310 -0.00008 0.00003 -0.03269 0.00003 54 1PZ -0.00009 0.31617 0.06648 -0.00014 -0.10014 55 22 H 1S -0.00049 -0.16521 -0.04648 -0.00028 -0.20863 56 23 H 1S -0.00017 0.24259 0.03331 -0.00001 0.00031 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04983 0.01916 -0.03628 0.03285 0.03488 2 1PX 0.14918 -0.00541 0.09587 0.12829 0.11422 3 1PY -0.27625 -0.00593 -0.00181 -0.13896 -0.00578 4 1PZ -0.14274 -0.02211 -0.01923 0.20986 -0.11055 5 2 H 1S 0.21419 0.02208 0.03015 0.02044 0.14128 6 3 C 1S 0.01073 0.00472 -0.01376 0.01672 0.03819 7 1PX -0.03076 -0.05487 0.08391 0.21095 -0.15279 8 1PY 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0.11813 0.03727 0.01896 0.18676 0.22843 16 7 C 1S -0.17504 -0.02305 0.06700 0.33502 -0.16751 17 1PX -0.11656 0.00410 0.02392 0.12700 0.11205 18 1PY 0.05905 -0.10411 0.02182 0.00565 -0.31632 19 1PZ 0.00173 -0.01719 -0.02745 -0.12872 -0.00108 20 8 H 1S 0.06441 0.10238 -0.05963 -0.25953 0.41767 21 9 C 1S 0.06153 -0.02223 -0.00189 -0.08797 -0.12987 22 1PX 0.38357 0.04431 0.01780 0.08847 -0.04487 23 1PY 0.03418 -0.00033 -0.01899 -0.01884 -0.04124 24 1PZ 0.05093 0.01765 0.00392 0.06444 -0.09301 25 10 H 1S -0.35510 -0.02568 -0.00714 -0.03096 0.17559 26 11 H 1S 0.30653 0.05263 0.02900 0.14675 0.08195 27 12 C 1S 0.06148 -0.02222 0.00189 0.08805 -0.12987 28 1PX 0.38355 0.04433 -0.01781 -0.08844 -0.04507 29 1PY -0.03416 0.00036 -0.01899 -0.01887 0.04126 30 1PZ 0.05108 0.01766 -0.00391 -0.06450 -0.09315 31 13 H 1S -0.35510 -0.02569 0.00714 0.03092 0.17582 32 14 H 1S 0.30655 0.05266 -0.02902 -0.14680 0.08178 33 15 C 1S 0.03062 -0.29956 0.11884 -0.02607 0.05789 34 1PX 0.01383 -0.04553 0.09080 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-0.18498 -0.09362 -0.00783 17 1PX -0.07727 0.02561 0.05274 -0.08335 -0.07898 18 1PY -0.05221 0.20419 -0.20860 0.04567 0.32540 19 1PZ 0.00141 -0.03749 -0.03989 0.08577 -0.03223 20 8 H 1S 0.10276 -0.30107 0.29234 0.01152 -0.25916 21 9 C 1S 0.07008 -0.17831 0.07951 -0.34702 0.20211 22 1PX 0.43293 0.02841 -0.05004 0.12573 0.04776 23 1PY 0.01646 -0.11689 0.09664 -0.06371 -0.05441 24 1PZ 0.14261 -0.10104 -0.01076 -0.21323 0.00580 25 10 H 1S -0.40625 0.17554 -0.04247 0.27864 -0.13816 26 11 H 1S 0.28218 0.19456 -0.11888 0.37993 -0.07767 27 12 C 1S -0.07004 -0.17829 -0.07989 0.34666 -0.20357 28 1PX -0.43287 0.02847 0.05010 -0.12569 -0.04746 29 1PY 0.01646 0.11680 0.09688 -0.06352 -0.05354 30 1PZ -0.14263 -0.10111 0.01062 0.21310 -0.00623 31 13 H 1S 0.40617 0.17553 0.04279 -0.27838 0.13926 32 14 H 1S -0.28220 0.19457 0.11927 -0.37957 0.07908 33 15 C 1S -0.00294 -0.01428 0.00689 -0.00475 0.00404 34 1PX -0.00102 -0.00288 0.01419 0.01213 -0.00097 35 1PY -0.00080 -0.01274 0.02185 0.00369 -0.01160 36 1PZ -0.00155 0.00165 -0.00438 -0.00306 0.00902 37 16 H 1S -0.00172 0.01987 -0.02894 -0.00347 0.00985 38 17 C 1S 0.00291 -0.01427 -0.00691 0.00474 -0.00408 39 1PX 0.00101 -0.00286 -0.01419 -0.01212 0.00101 40 1PY -0.00076 0.01269 0.02186 0.00369 -0.01157 41 1PZ 0.00157 0.00163 0.00438 0.00306 -0.00905 42 18 H 1S 0.00179 0.01982 0.02896 0.00348 -0.00982 43 19 O 1S 0.00009 0.00125 -0.00093 -0.00095 0.00030 44 1PX 0.00272 0.00202 0.00144 0.00702 -0.00114 45 1PY -0.00380 -0.00066 -0.00269 -0.00712 0.00351 46 1PZ 0.00369 -0.00979 -0.00166 0.01179 -0.00208 47 20 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00029 48 1PX -0.00271 0.00202 -0.00144 -0.00702 0.00113 49 1PY -0.00379 0.00068 -0.00270 -0.00713 0.00348 50 1PZ -0.00369 -0.00978 0.00164 -0.01181 0.00201 51 21 C 1S -0.00001 0.02495 0.00002 0.00001 0.00007 52 1PX 0.00001 -0.00725 -0.00001 0.00000 -0.00003 53 1PY -0.00717 0.00000 -0.00113 -0.01216 0.00394 54 1PZ -0.00001 0.02459 0.00003 0.00001 0.00009 55 22 H 1S 0.00000 -0.01281 -0.00001 0.00000 -0.00003 56 23 H 1S 0.00002 -0.05198 -0.00006 -0.00003 -0.00017 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21751 2 1PX -0.02866 3 1PY 0.17087 4 1PZ 0.06925 5 2 H 1S 0.26421 6 3 C 1S 0.02716 7 1PX 0.12075 8 1PY -0.00186 9 1PZ -0.17842 10 4 H 1S -0.01419 11 5 C 1S -0.21720 12 1PX -0.02973 13 1PY -0.17195 14 1PZ 0.07056 15 6 H 1S 0.26568 16 7 C 1S 0.02694 17 1PX 0.12032 18 1PY 0.00327 19 1PZ -0.17847 20 8 H 1S -0.01519 21 9 C 1S 0.31660 22 1PX -0.06458 23 1PY 0.18790 24 1PZ 0.08943 25 10 H 1S -0.23691 26 11 H 1S -0.30367 27 12 C 1S 0.31596 28 1PX -0.06488 29 1PY -0.18817 30 1PZ 0.08954 31 13 H 1S -0.23651 32 14 H 1S -0.30358 33 15 C 1S 0.00728 34 1PX -0.00837 35 1PY 0.00429 36 1PZ 0.00744 37 16 H 1S -0.00401 38 17 C 1S 0.00726 39 1PX -0.00838 40 1PY -0.00434 41 1PZ 0.00739 42 18 H 1S -0.00405 43 19 O 1S -0.00268 44 1PX 0.00289 45 1PY -0.00666 46 1PZ 0.01518 47 20 O 1S -0.00268 48 1PX 0.00288 49 1PY 0.00667 50 1PZ 0.01518 51 21 C 1S -0.02696 52 1PX 0.01301 53 1PY 0.00001 54 1PZ 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0.87018 11 5 C 1S 0.00142 -0.00388 -0.00607 -0.00256 0.04535 12 1PX 0.00025 -0.00794 -0.01197 -0.01449 0.00316 13 1PY 0.00289 0.02123 0.00813 -0.00676 -0.06535 14 1PZ -0.00484 -0.03311 0.01240 -0.01370 0.00572 15 6 H 1S 0.03788 0.06152 0.02114 -0.02204 -0.01271 16 7 C 1S -0.03743 0.03740 -0.03311 0.01589 0.01632 17 1PX 0.03737 -0.21323 0.07486 -0.12317 -0.01374 18 1PY 0.03310 -0.07489 0.03494 -0.04530 -0.01227 19 1PZ 0.01588 -0.12317 0.04529 -0.12707 -0.00620 20 8 H 1S 0.01632 -0.01375 0.01227 -0.00621 0.00758 21 9 C 1S 0.00229 -0.00074 -0.00639 0.00161 0.03418 22 1PX -0.00481 0.01766 -0.00324 0.00898 0.00206 23 1PY 0.00146 0.00632 0.01294 0.02281 -0.06295 24 1PZ 0.00191 0.01005 -0.01534 0.01813 -0.00351 25 10 H 1S 0.01363 0.02254 0.00064 0.05126 -0.00390 26 11 H 1S 0.02401 -0.02092 0.01946 0.02004 -0.00726 27 12 C 1S 0.22988 -0.12801 0.19607 0.35816 -0.02141 28 1PX 0.11864 0.06885 0.06799 0.19577 -0.00547 29 1PY -0.15989 0.05161 -0.02003 -0.26366 0.00490 30 1PZ -0.44244 0.23523 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0.142550 12 C -0.258242 13 H 0.137793 14 H 0.142546 15 C 0.006913 16 H 0.176735 17 C 0.006906 18 H 0.176750 19 O -0.425819 20 O -0.425866 21 C 0.208688 22 H 0.128146 23 H 0.123788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059190 3 C 0.048975 5 C -0.059284 7 C 0.049080 9 C 0.022079 12 C 0.022097 15 C 0.183648 17 C 0.183656 19 O -0.425819 20 O -0.425866 21 C 0.460623 APT charges: 1 1 C -0.201320 2 H 0.142131 3 C -0.080850 4 H 0.129825 5 C -0.201421 6 H 0.142137 7 C -0.080737 8 H 0.129818 9 C -0.258267 10 H 0.137796 11 H 0.142550 12 C -0.258242 13 H 0.137793 14 H 0.142546 15 C 0.006913 16 H 0.176735 17 C 0.006906 18 H 0.176750 19 O -0.425819 20 O -0.425866 21 C 0.208688 22 H 0.128146 23 H 0.123788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059190 3 C 0.048975 5 C -0.059284 7 C 0.049080 9 C 0.022079 12 C 0.022097 15 C 0.183648 17 C 0.183656 19 O -0.425819 20 O -0.425866 21 C 0.460623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0680 Y= -0.0002 Z= 0.2344 Tot= 0.2441 N-N= 3.833656478043D+02 E-N=-6.904651887249D+02 KE=-3.754908188104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169895 -1.024692 2 O -1.083890 -1.115494 3 O -1.061951 -0.869015 4 O -0.971857 -0.974431 5 O -0.947495 -0.964105 6 O -0.943818 -0.982711 7 O -0.870942 -0.804203 8 O -0.805741 -0.745583 9 O -0.783580 -0.807160 10 O -0.764681 -0.793702 11 O -0.657741 -0.622427 12 O -0.646369 -0.619386 13 O -0.624522 -0.617280 14 O -0.599626 -0.643694 15 O -0.572009 -0.472075 16 O -0.570928 -0.540390 17 O -0.558000 -0.580334 18 O -0.524322 -0.499593 19 O -0.503387 -0.527377 20 O -0.500863 -0.465160 21 O -0.492314 -0.516471 22 O -0.489799 -0.350439 23 O -0.474265 -0.404834 24 O -0.463243 -0.468011 25 O -0.433054 -0.424595 26 O -0.424101 -0.433293 27 O -0.422742 -0.444423 28 O -0.392717 -0.386255 29 O -0.308197 -0.376309 30 O -0.301897 -0.301098 31 V 0.011600 -0.282777 32 V 0.014582 -0.299752 33 V 0.058981 -0.187663 34 V 0.079002 -0.152302 35 V 0.086247 -0.259061 36 V 0.109595 -0.133740 37 V 0.150531 -0.219136 38 V 0.153202 -0.229132 39 V 0.158994 -0.146520 40 V 0.166127 -0.166896 41 V 0.177835 -0.273430 42 V 0.179297 -0.222141 43 V 0.184521 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229542 46 V 0.202627 -0.265682 47 V 0.207600 -0.260455 48 V 0.208744 -0.242835 49 V 0.213924 -0.269469 50 V 0.217961 -0.266527 51 V 0.223409 -0.252214 52 V 0.230724 -0.264171 53 V 0.234485 -0.249918 54 V 0.237111 -0.260392 55 V 0.239252 -0.215206 56 V 0.239904 -0.249484 Total kinetic energy from orbitals=-3.754908188104D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.519 0.006 83.840 -10.163 0.000 46.267 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020403 -0.000017777 -0.000016969 2 1 0.000000056 -0.000000359 -0.000000466 3 6 0.000024584 0.000011055 0.000015121 4 1 -0.000001093 0.000000582 -0.000000180 5 6 0.000009634 -0.000001929 0.000005346 6 1 0.000000094 -0.000000144 0.000000518 7 6 -0.000001223 0.000009131 -0.000011482 8 1 -0.000000800 -0.000000438 0.000000211 9 6 0.000000033 0.000000698 0.000000557 10 1 0.000000446 0.000000155 0.000000168 11 1 -0.000000188 -0.000000068 -0.000000433 12 6 -0.000000524 0.000000351 0.000000946 13 1 0.000000015 0.000000169 -0.000000743 14 1 -0.000000141 -0.000000315 0.000000964 15 6 -0.000003227 0.000004979 0.000002950 16 1 -0.000001728 0.000000227 0.000000274 17 6 -0.000011864 -0.000002252 0.000009012 18 1 0.000004044 -0.000001141 -0.000000760 19 8 0.000000920 -0.000002569 -0.000005170 20 8 0.000001403 -0.000000120 -0.000001496 21 6 -0.000000093 -0.000000137 0.000001292 22 1 0.000000406 -0.000000122 0.000000248 23 1 -0.000000353 0.000000022 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024584 RMS 0.000006206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025263 RMS 0.000002447 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09984 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15256 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29314 Eigenvalues --- 0.30181 0.32430 0.32622 0.34100 0.40547 Eigenvalues --- 0.48185 0.48690 0.58001 Eigenvectors required to have negative eigenvalues: R11 R6 R20 R3 R8 1 0.57757 0.57738 -0.16469 0.16174 -0.14561 R2 D77 D79 D82 D86 1 -0.14554 -0.14386 0.14384 0.11833 -0.11828 RFO step: Lambda0=1.155360453D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R2 2.62791 0.00003 0.00000 0.00006 0.00006 2.62797 R3 2.65757 -0.00001 0.00000 0.00000 0.00000 2.65757 R4 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R5 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R6 4.05280 -0.00001 0.00000 -0.00031 -0.00031 4.05249 R7 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R8 2.62803 -0.00001 0.00000 -0.00006 -0.00006 2.62797 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R11 4.05208 -0.00001 0.00000 0.00041 0.00041 4.05249 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R15 4.29232 0.00000 0.00000 -0.00039 -0.00039 4.29193 R16 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 4.29186 0.00000 0.00000 0.00008 0.00008 4.29193 R19 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R20 2.64727 0.00000 0.00000 -0.00003 -0.00003 2.64724 R21 2.66905 0.00000 0.00000 -0.00003 -0.00003 2.66901 R22 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R23 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R24 2.74460 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A2 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A3 2.05851 0.00000 0.00000 -0.00002 -0.00002 2.05849 A4 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A5 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A6 1.66897 0.00000 0.00000 0.00005 0.00005 1.66902 A7 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A8 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A9 1.69704 0.00000 0.00000 0.00007 0.00007 1.69711 A10 2.09700 0.00000 0.00000 -0.00002 -0.00002 2.09698 A11 2.05847 0.00000 0.00000 0.00002 0.00002 2.05849 A12 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A13 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A14 2.09760 0.00000 0.00000 0.00005 0.00005 2.09765 A15 1.66912 0.00000 0.00000 -0.00010 -0.00010 1.66902 A16 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A17 1.71088 0.00000 0.00000 0.00002 0.00002 1.71090 A18 1.69719 0.00000 0.00000 -0.00008 -0.00008 1.69711 A19 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A20 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A21 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A22 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A23 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A24 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A25 2.14652 0.00000 0.00000 0.00008 0.00008 2.14660 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A28 1.91818 0.00000 0.00000 0.00002 0.00002 1.91820 A29 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A30 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A31 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A32 2.14673 0.00000 0.00000 -0.00013 -0.00013 2.14660 A33 1.53307 0.00000 0.00000 -0.00018 -0.00018 1.53290 A34 1.88096 0.00000 0.00000 -0.00006 -0.00006 1.88089 A35 1.79126 0.00000 0.00000 -0.00001 -0.00001 1.79125 A36 2.30110 0.00000 0.00000 0.00008 0.00008 2.30118 A37 1.94092 0.00000 0.00000 0.00004 0.00004 1.94096 A38 1.90595 0.00000 0.00000 0.00003 0.00003 1.90598 A39 1.88082 0.00000 0.00000 0.00007 0.00007 1.88089 A40 1.53278 0.00000 0.00000 0.00011 0.00011 1.53290 A41 1.79117 0.00000 0.00000 0.00008 0.00008 1.79125 A42 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A43 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A44 1.94102 0.00000 0.00000 -0.00006 -0.00006 1.94096 A45 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A46 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A49 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07241 0.00000 0.00000 0.00004 0.00004 1.07246 A54 1.81204 0.00000 0.00000 0.00009 0.00009 1.81213 A55 1.81205 0.00000 0.00000 0.00008 0.00008 1.81213 D1 -0.01399 0.00000 0.00000 0.00011 0.00011 -0.01389 D2 2.69903 0.00000 0.00000 -0.00002 -0.00002 2.69900 D3 -1.80827 0.00000 0.00000 0.00008 0.00008 -1.80818 D4 2.95419 0.00000 0.00000 0.00008 0.00008 2.95427 D5 -0.61597 0.00000 0.00000 -0.00005 -0.00005 -0.61602 D6 1.15992 0.00000 0.00000 0.00006 0.00006 1.15998 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.96995 0.00000 0.00000 0.00002 0.00002 2.96997 D9 -2.97001 0.00000 0.00000 0.00003 0.00003 -2.96997 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 0.58671 0.00000 0.00000 0.00012 0.00012 0.58683 D12 -1.52851 0.00000 0.00000 0.00013 0.00013 -1.52837 D13 2.74948 0.00000 0.00000 0.00013 0.00013 2.74961 D14 -2.95953 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D15 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D16 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D17 -1.17335 0.00000 0.00000 0.00003 0.00003 -1.17332 D18 2.99462 0.00000 0.00000 0.00004 0.00004 2.99466 D19 0.98941 0.00000 0.00000 0.00004 0.00004 0.98945 D20 -1.01693 0.00000 0.00000 0.00005 0.00005 -1.01688 D21 1.31386 0.00000 0.00000 0.00005 0.00005 1.31391 D22 -3.02754 0.00000 0.00000 0.00002 0.00002 -3.02752 D23 3.13475 0.00000 0.00000 0.00007 0.00007 3.13482 D24 -0.81765 0.00000 0.00000 0.00007 0.00007 -0.81757 D25 1.12414 0.00000 0.00000 0.00004 0.00004 1.12418 D26 1.10285 0.00000 0.00000 0.00004 0.00004 1.10290 D27 -2.84954 0.00000 0.00000 0.00005 0.00005 -2.84949 D28 -0.90775 0.00000 0.00000 0.00001 0.00001 -0.90774 D29 -2.95433 0.00000 0.00000 0.00006 0.00006 -2.95427 D30 0.61614 0.00000 0.00000 -0.00012 -0.00012 0.61602 D31 -1.16000 0.00000 0.00000 0.00003 0.00003 -1.15998 D32 0.01381 0.00000 0.00000 0.00008 0.00008 0.01389 D33 -2.69890 0.00000 0.00000 -0.00010 -0.00010 -2.69900 D34 1.80814 0.00000 0.00000 0.00005 0.00005 1.80818 D35 1.52818 0.00000 0.00000 0.00019 0.00019 1.52837 D36 -2.74979 0.00000 0.00000 0.00018 0.00018 -2.74961 D37 -0.58702 0.00000 0.00000 0.00019 0.00019 -0.58683 D38 -1.20847 0.00000 0.00000 0.00003 0.00003 -1.20844 D39 0.79675 0.00000 0.00000 0.00002 0.00002 0.79676 D40 2.95952 0.00000 0.00000 0.00002 0.00002 2.95954 D41 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D42 -0.98948 0.00000 0.00000 0.00003 0.00003 -0.98945 D43 1.17329 0.00000 0.00000 0.00003 0.00003 1.17332 D44 -1.31398 0.00000 0.00000 0.00007 0.00007 -1.31391 D45 1.01681 0.00000 0.00000 0.00007 0.00007 1.01688 D46 3.02745 0.00000 0.00000 0.00008 0.00008 3.02752 D47 0.81751 0.00000 0.00000 0.00007 0.00007 0.81757 D48 -3.13488 0.00000 0.00000 0.00006 0.00006 -3.13482 D49 -1.12425 0.00000 0.00000 0.00007 0.00007 -1.12418 D50 2.84944 0.00000 0.00000 0.00005 0.00005 2.84949 D51 -1.10295 0.00000 0.00000 0.00005 0.00005 -1.10290 D52 0.90768 0.00000 0.00000 0.00006 0.00006 0.90774 D53 1.72166 0.00000 0.00000 0.00012 0.00012 1.72178 D54 -2.53239 0.00000 0.00000 0.00012 0.00012 -2.53227 D55 -0.46347 0.00000 0.00000 0.00011 0.00011 -0.46336 D56 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D57 2.09912 0.00000 0.00000 -0.00021 -0.00021 2.09891 D58 -2.15596 0.00000 0.00000 -0.00021 -0.00021 -2.15617 D59 -2.09871 0.00000 0.00000 -0.00020 -0.00020 -2.09891 D60 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D61 2.02832 0.00000 0.00000 -0.00022 -0.00022 2.02810 D62 2.15636 0.00000 0.00000 -0.00019 -0.00019 2.15617 D63 -2.02789 0.00000 0.00000 -0.00021 -0.00021 -2.02810 D64 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D65 0.50836 0.00000 0.00000 -0.00004 -0.00004 0.50833 D66 -1.20919 0.00000 0.00000 -0.00009 -0.00009 -1.20927 D67 -1.72189 0.00000 0.00000 0.00010 0.00010 -1.72178 D68 0.46325 0.00000 0.00000 0.00011 0.00011 0.46336 D69 2.53216 0.00000 0.00000 0.00011 0.00011 2.53227 D70 -0.50828 0.00000 0.00000 -0.00005 -0.00005 -0.50833 D71 1.20925 0.00000 0.00000 0.00002 0.00002 1.20927 D72 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D73 -1.80628 0.00000 0.00000 -0.00026 -0.00026 -1.80654 D74 1.93342 0.00000 0.00000 0.00005 0.00005 1.93347 D75 1.80688 0.00000 0.00000 -0.00034 -0.00034 1.80654 D76 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D77 -2.54295 0.00000 0.00000 -0.00023 -0.00023 -2.54318 D78 -1.93343 0.00000 0.00000 -0.00004 -0.00004 -1.93347 D79 2.54341 0.00000 0.00000 -0.00024 -0.00024 2.54317 D80 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D81 -1.95630 0.00000 0.00000 0.00009 0.00009 -1.95621 D82 2.71057 0.00000 0.00000 0.00028 0.00028 2.71085 D83 0.03614 0.00000 0.00000 0.00003 0.00003 0.03617 D84 1.95626 0.00000 0.00000 -0.00004 -0.00004 1.95621 D85 -0.03602 0.00000 0.00000 -0.00015 -0.00015 -0.03617 D86 -2.71095 0.00000 0.00000 0.00010 0.00010 -2.71085 D87 0.05706 0.00000 0.00000 0.00016 0.00016 0.05722 D88 2.08551 0.00000 0.00000 0.00015 0.00015 2.08566 D89 -1.98697 0.00000 0.00000 0.00017 0.00017 -1.98680 D90 -0.05711 0.00000 0.00000 -0.00011 -0.00011 -0.05722 D91 -2.08555 0.00000 0.00000 -0.00011 -0.00011 -2.08566 D92 1.98691 0.00000 0.00000 -0.00011 -0.00011 1.98680 D93 1.56451 0.00000 0.00000 -0.00001 -0.00001 1.56449 D94 0.45646 0.00000 0.00000 -0.00009 -0.00009 0.45637 D95 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D96 -1.56442 0.00000 0.00000 -0.00008 -0.00008 -1.56449 D97 -2.58754 0.00000 0.00000 0.00000 0.00000 -2.58753 D98 2.58760 0.00000 0.00000 -0.00007 -0.00007 2.58753 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.428589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4063 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0853 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3907 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1443 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,23) 2.2714 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1543 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1475 -DE/DX = 0.0 ! ! A3 A(3,1,5) 117.9441 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.6871 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.1881 -DE/DX = 0.0 ! ! A6 A(1,3,17) 95.6251 -DE/DX = 0.0 ! ! A7 A(4,3,12) 114.8021 -DE/DX = 0.0 ! ! A8 A(4,3,17) 98.0274 -DE/DX = 0.0 ! ! A9 A(12,3,17) 97.233 -DE/DX = 0.0 ! ! A10 A(1,5,6) 120.1494 -DE/DX = 0.0 ! ! A11 A(1,5,7) 117.9416 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1545 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.6849 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.1834 -DE/DX = 0.0 ! ! A15 A(5,7,15) 95.6333 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.8026 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.026 -DE/DX = 0.0 ! ! A18 A(9,7,15) 97.2419 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.9307 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9052 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.807 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7654 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5658 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5896 -DE/DX = 0.0 ! ! A25 A(9,11,23) 122.9863 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8076 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.9319 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.9037 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.5655 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.5899 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7648 -DE/DX = 0.0 ! ! A32 A(12,14,23) 122.9985 -DE/DX = 0.0 ! ! A33 A(7,15,16) 87.8386 -DE/DX = 0.0 ! ! A34 A(7,15,17) 107.7708 -DE/DX = 0.0 ! ! A35 A(7,15,20) 102.6317 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8433 -DE/DX = 0.0 ! ! A37 A(16,15,20) 111.2066 -DE/DX = 0.0 ! ! A38 A(17,15,20) 109.2029 -DE/DX = 0.0 ! ! A39 A(3,17,15) 107.7633 -DE/DX = 0.0 ! ! A40 A(3,17,18) 87.8219 -DE/DX = 0.0 ! ! A41 A(3,17,19) 102.6267 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.8508 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.2065 -DE/DX = 0.0 ! ! A44 A(18,17,19) 111.2123 -DE/DX = 0.0 ! ! A45 A(17,19,21) 107.4019 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.4028 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6734 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2055 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7395 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2061 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7404 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8996 -DE/DX = 0.0 ! ! A53 A(11,23,14) 61.4448 -DE/DX = 0.0 ! ! A54 A(11,23,21) 103.822 -DE/DX = 0.0 ! ! A55 A(14,23,21) 103.8228 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8018 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 154.6427 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -103.6061 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.2629 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -35.2926 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 66.4585 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 170.1656 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -170.1688 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.003 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 33.6159 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -87.577 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 157.5334 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -169.5686 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 69.2384 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -45.6511 -DE/DX = 0.0 ! ! D17 D(17,3,12,9) -67.2282 -DE/DX = 0.0 ! ! D18 D(17,3,12,13) 171.5788 -DE/DX = 0.0 ! ! D19 D(17,3,12,14) 56.6893 -DE/DX = 0.0 ! ! D20 D(1,3,17,15) -58.266 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) 75.2784 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) -173.4653 -DE/DX = 0.0 ! ! D23 D(4,3,17,15) 179.608 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -46.8477 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 64.4086 -DE/DX = 0.0 ! ! D26 D(12,3,17,15) 63.1889 -DE/DX = 0.0 ! ! D27 D(12,3,17,18) -163.2667 -DE/DX = 0.0 ! ! D28 D(12,3,17,19) -52.0104 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -169.2707 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 35.3022 -DE/DX = 0.0 ! ! D31 D(1,5,7,15) -66.4633 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.7913 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -154.6357 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 103.5987 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.5583 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.5514 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.6337 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.2402 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.6501 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.5679 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -171.5835 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -56.6932 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 67.2245 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -75.2857 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 58.2592 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) 173.4598 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 46.8396 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.6154 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) -64.4148 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 163.2608 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -63.1942 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) 52.0064 -DE/DX = 0.0 ! ! D53 D(7,9,11,23) 98.6441 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -145.0954 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -26.5547 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0108 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 120.2708 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.5276 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -120.2473 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0127 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.2143 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 123.5504 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.1896 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D65 D(9,11,23,14) 29.1271 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -69.2812 -DE/DX = 0.0 ! ! D67 D(3,12,14,23) -98.6568 -DE/DX = 0.0 ! ! D68 D(9,12,14,23) 26.542 -DE/DX = 0.0 ! ! D69 D(13,12,14,23) 145.0822 -DE/DX = 0.0 ! ! D70 D(12,14,23,11) -29.1223 -DE/DX = 0.0 ! ! D71 D(12,14,23,21) 69.2849 -DE/DX = 0.0 ! ! D72 D(7,15,17,3) 0.0035 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -103.492 -DE/DX = 0.0 ! ! D74 D(7,15,17,19) 110.7768 -DE/DX = 0.0 ! ! D75 D(16,15,17,3) 103.5266 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0311 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -145.7001 -DE/DX = 0.0 ! ! D78 D(20,15,17,3) -110.7776 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 145.7269 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0044 -DE/DX = 0.0 ! ! D81 D(7,15,20,21) -112.0878 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 155.3045 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 2.0709 -DE/DX = 0.0 ! ! D84 D(3,17,19,21) 112.0852 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -2.0639 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -155.326 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 3.2694 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 119.4908 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -113.8447 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -3.272 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -119.493 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 113.8415 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) 89.6397 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 26.153 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) -26.1479 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -89.6345 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.2549 -DE/DX = 0.0 ! ! D98 D(22,21,23,14) 148.2585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070615 -1.400911 0.000000 2 1 0 -1.665348 -0.855856 -0.726084 3 6 0 -0.141385 -0.749187 0.803520 4 1 0 0.017985 0.324659 0.710603 5 6 0 -1.070527 -2.807237 0.000005 6 1 0 -1.665179 -3.352397 -0.726053 7 6 0 -0.141111 -3.458816 0.803535 8 1 0 0.018303 -4.532666 0.710704 9 6 0 0.249784 -2.874437 2.136979 10 1 0 -0.468972 -3.246185 2.896965 11 1 0 1.241149 -3.264277 2.443896 12 6 0 0.249769 -1.333471 2.136921 13 1 0 -0.468827 -0.961684 2.897039 14 1 0 1.241191 -0.943582 2.443600 15 6 0 1.581101 -2.804530 -0.293639 16 1 0 1.321071 -3.520709 -1.049767 17 6 0 1.581119 -1.403656 -0.293825 18 1 0 1.320731 -0.687575 -1.049904 19 8 0 2.650146 -0.938934 0.503664 20 8 0 2.650226 -3.268996 0.503929 21 6 0 3.314250 -2.103888 1.061562 22 1 0 4.356161 -2.103887 0.714510 23 1 0 3.171424 -2.103761 2.149795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085353 0.000000 3 C 1.390632 2.161835 0.000000 4 H 2.160463 2.508245 1.089577 0.000000 5 C 1.406326 2.165388 2.396771 3.390956 0.000000 6 H 2.165400 2.496541 3.382047 4.291592 1.085344 7 C 2.396794 3.382075 2.709629 3.787959 1.390694 8 H 3.390978 4.291617 3.787985 4.857325 2.160497 9 C 2.912286 3.992434 2.539255 3.510341 2.512846 10 H 3.487036 4.502385 3.274878 4.215238 2.991140 11 H 3.845649 4.929198 3.305739 4.169040 3.394898 12 C 2.512846 3.477440 1.507431 2.199432 2.912315 13 H 2.991305 3.817052 2.129600 2.583054 3.487250 14 H 3.394816 4.301460 2.153873 2.471426 3.845570 15 C 3.014626 3.811006 2.897439 3.639184 2.667839 16 H 3.363884 4.015583 3.640712 4.425358 2.707546 17 C 2.667964 3.320615 2.144648 2.537585 3.014565 18 H 2.707339 3.008296 2.361516 2.412706 3.363538 19 O 3.783010 4.488059 2.813994 2.927074 4.193762 20 O 4.193846 5.095131 3.772570 4.459346 3.783010 21 C 4.565975 5.435960 3.720647 4.109304 4.565947 22 H 5.518568 6.315969 4.697984 4.971682 5.518529 23 H 4.807339 5.763880 3.823876 4.232337 4.807351 6 7 8 9 10 6 H 0.000000 7 C 2.161885 0.000000 8 H 2.508270 1.089580 0.000000 9 C 3.477425 1.507438 2.199447 0.000000 10 H 3.816864 2.129590 2.583062 1.110129 0.000000 11 H 4.301521 2.153897 2.471461 1.108593 1.769212 12 C 3.992456 2.539251 3.510345 1.540966 2.180076 13 H 4.502617 3.275031 4.215361 2.180073 2.284501 14 H 4.929105 3.305597 4.168922 2.192055 2.903821 15 C 3.320463 2.144270 2.537222 2.772219 3.818090 16 H 3.008456 2.361469 2.412575 3.423547 4.342385 17 C 3.810887 2.897233 3.638980 3.137588 4.216506 18 H 4.015198 3.640329 4.425018 4.010675 5.032623 19 O 5.095001 3.772379 4.459190 3.489359 4.558530 20 O 4.488043 2.813780 2.926882 2.929957 3.931480 21 C 5.435904 3.720474 4.109176 3.337847 4.357329 22 H 6.315895 4.697788 4.971518 4.413558 5.417551 23 H 5.763881 3.823804 4.232344 3.021603 3.887914 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.903669 1.110128 0.000000 14 H 2.320695 1.108595 1.769208 0.000000 15 C 2.796611 3.137528 4.216481 3.327333 0.000000 16 H 3.503973 4.010820 5.032854 4.341840 1.073433 17 C 3.327553 2.772354 3.818276 2.796554 1.400874 18 H 4.341931 3.423448 4.342351 3.503775 2.263013 19 O 3.340209 2.930017 3.931508 2.397609 2.293250 20 O 2.397706 3.489286 4.558416 3.339948 1.412399 21 C 2.748654 3.337811 4.357210 2.748438 2.308955 22 H 3.747076 4.413530 5.417432 3.746878 3.034505 23 H 2.271399 3.021520 3.887691 2.271153 2.998429 16 17 18 19 20 16 H 0.000000 17 C 2.262960 0.000000 18 H 2.833134 1.073419 0.000000 19 O 3.293198 1.412365 2.060121 0.000000 20 O 2.060093 2.293228 3.293279 2.330062 0.000000 21 C 3.230767 2.308927 3.230843 1.452378 1.452363 22 H 3.785740 3.034456 3.785886 2.076550 2.076545 23 H 3.958377 2.998416 3.958374 2.082859 2.082857 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023505 -0.703091 -0.702517 2 1 0 2.618238 -1.248146 -1.428601 3 6 0 1.094275 -1.354815 0.101003 4 1 0 0.934905 -2.428661 0.008086 5 6 0 2.023417 0.703235 -0.702512 6 1 0 2.618069 1.248395 -1.428570 7 6 0 1.094001 1.354814 0.101018 8 1 0 0.934587 2.428664 0.008187 9 6 0 0.703106 0.770435 1.434462 10 1 0 1.421862 1.142183 2.194448 11 1 0 -0.288259 1.160275 1.741379 12 6 0 0.703121 -0.770531 1.434404 13 1 0 1.421717 -1.142318 2.194522 14 1 0 -0.288301 -1.160420 1.741083 15 6 0 -0.628211 0.700528 -0.996156 16 1 0 -0.368181 1.416707 -1.752284 17 6 0 -0.628229 -0.700346 -0.996342 18 1 0 -0.367841 -1.416427 -1.752421 19 8 0 -1.697256 -1.165068 -0.198853 20 8 0 -1.697336 1.164994 -0.198588 21 6 0 -2.361360 -0.000114 0.359045 22 1 0 -3.403271 -0.000115 0.011993 23 1 0 -2.218534 -0.000241 1.447278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000426 1.0978195 1.0231928 1\1\GINC-CX1-140-2-2\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\24-Oct-2017\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full\\Title Card Required\\0,1\C,-1.07061505,-1.4009 1114,0.\H,-1.66534805,-0.85585614,-0.726084\C,-0.14138505,-0.74918714, 0.80352\H,0.01798495,0.32465886,0.710603\C,-1.07052705,-2.80723714,0.0 00005\H,-1.66517905,-3.35239714,-0.726053\C,-0.14111105,-3.45881614,0. 803535\H,0.01830295,-4.53266614,0.710704\C,0.24978395,-2.87443714,2.13 6979\H,-0.46897205,-3.24618514,2.896965\H,1.24114895,-3.26427714,2.443 896\C,0.24976895,-1.33347114,2.136921\H,-0.46882705,-0.96168414,2.8970 39\H,1.24119095,-0.94358214,2.4436\C,1.58110095,-2.80453014,-0.293639\ H,1.32107095,-3.52070914,-1.049767\C,1.58111895,-1.40365614,-0.293825\ H,1.32073095,-0.68757514,-1.049904\O,2.65014595,-0.93893414,0.503664\O ,2.65022595,-3.26899614,0.503929\C,3.31424995,-2.10388814,1.061562\H,4 .35616095,-2.10388714,0.71451\H,3.17142395,-2.10376114,2.149795\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-0.005433\RMSD=4.494e-09\RMSF=6.206e- 06\Dipole=0.0267654,0.0000748,0.0922348\Polar=0.,0.,0.,0.,0.,0.\PG=C01 [X(C9H12O2)]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 24 14:38:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.07061505,-1.40091114,0. H,0,-1.66534805,-0.85585614,-0.726084 C,0,-0.14138505,-0.74918714,0.80352 H,0,0.01798495,0.32465886,0.710603 C,0,-1.07052705,-2.80723714,0.000005 H,0,-1.66517905,-3.35239714,-0.726053 C,0,-0.14111105,-3.45881614,0.803535 H,0,0.01830295,-4.53266614,0.710704 C,0,0.24978395,-2.87443714,2.136979 H,0,-0.46897205,-3.24618514,2.896965 H,0,1.24114895,-3.26427714,2.443896 C,0,0.24976895,-1.33347114,2.136921 H,0,-0.46882705,-0.96168414,2.897039 H,0,1.24119095,-0.94358214,2.4436 C,0,1.58110095,-2.80453014,-0.293639 H,0,1.32107095,-3.52070914,-1.049767 C,0,1.58111895,-1.40365614,-0.293825 H,0,1.32073095,-0.68757514,-1.049904 O,0,2.65014595,-0.93893414,0.503664 O,0,2.65022595,-3.26899614,0.503929 C,0,3.31424995,-2.10388814,1.061562 H,0,4.35616095,-2.10388714,0.71451 H,0,3.17142395,-2.10376114,2.149795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1443 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2714 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1543 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9441 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.6871 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 120.1881 calculate D2E/DX2 analytically ! ! A6 A(1,3,17) 95.6251 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 114.8021 calculate D2E/DX2 analytically ! ! A8 A(4,3,17) 98.0274 calculate D2E/DX2 analytically ! ! A9 A(12,3,17) 97.233 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1494 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 117.9416 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1545 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6849 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1834 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 95.6333 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8026 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.026 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 97.2419 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9307 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9052 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.807 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7654 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5896 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 122.9863 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8076 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9319 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9037 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5655 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5899 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A32 A(12,14,23) 122.9985 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 87.8386 calculate D2E/DX2 analytically ! ! A34 A(7,15,17) 107.7708 calculate D2E/DX2 analytically ! ! A35 A(7,15,20) 102.6317 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8433 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2066 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2029 calculate D2E/DX2 analytically ! ! A39 A(3,17,15) 107.7633 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 87.8219 calculate D2E/DX2 analytically ! ! A41 A(3,17,19) 102.6267 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8508 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2065 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2123 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6734 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2055 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7395 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7404 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(11,23,14) 61.4448 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.822 calculate D2E/DX2 analytically ! ! A55 A(14,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8018 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 154.6427 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,17) -103.6061 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.2629 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,12) -35.2926 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,17) 66.4585 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 170.1656 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -170.1688 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,9) 33.6159 calculate D2E/DX2 analytically ! ! D12 D(1,3,12,13) -87.577 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,14) 157.5334 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,9) -169.5686 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) 69.2384 calculate D2E/DX2 analytically ! ! D16 D(4,3,12,14) -45.6511 calculate D2E/DX2 analytically ! ! D17 D(17,3,12,9) -67.2282 calculate D2E/DX2 analytically ! ! D18 D(17,3,12,13) 171.5788 calculate D2E/DX2 analytically ! ! D19 D(17,3,12,14) 56.6893 calculate D2E/DX2 analytically ! ! D20 D(1,3,17,15) -58.266 calculate D2E/DX2 analytically ! ! D21 D(1,3,17,18) 75.2784 calculate D2E/DX2 analytically ! ! D22 D(1,3,17,19) -173.4653 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,15) 179.608 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,18) -46.8477 calculate D2E/DX2 analytically ! ! D25 D(4,3,17,19) 64.4086 calculate D2E/DX2 analytically ! ! D26 D(12,3,17,15) 63.1889 calculate D2E/DX2 analytically ! ! D27 D(12,3,17,18) -163.2667 calculate D2E/DX2 analytically ! ! D28 D(12,3,17,19) -52.0104 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.2707 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,9) 35.3022 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,15) -66.4633 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.7913 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -154.6357 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 103.5987 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 87.5583 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -157.5514 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -33.6337 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.2402 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.6501 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.5679 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -171.5835 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -56.6932 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 67.2245 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -75.2857 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 58.2592 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) 173.4598 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 46.8396 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.6154 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) -64.4148 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 163.2608 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -63.1942 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,20) 52.0064 calculate D2E/DX2 analytically ! ! D53 D(7,9,11,23) 98.6441 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.0954 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5547 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,3) 0.0108 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) 120.2708 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) -123.5276 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -120.2473 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0127 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.2143 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.5504 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.1896 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0121 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,14) 29.1271 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2812 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,23) -98.6568 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,23) 26.542 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,23) 145.0822 calculate D2E/DX2 analytically ! ! D70 D(12,14,23,11) -29.1223 calculate D2E/DX2 analytically ! ! D71 D(12,14,23,21) 69.2849 calculate D2E/DX2 analytically ! ! D72 D(7,15,17,3) 0.0035 calculate D2E/DX2 analytically ! ! D73 D(7,15,17,18) -103.492 calculate D2E/DX2 analytically ! ! D74 D(7,15,17,19) 110.7768 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,3) 103.5266 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0311 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) -145.7001 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,3) -110.7776 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) 145.7269 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0044 calculate D2E/DX2 analytically ! ! D81 D(7,15,20,21) -112.0878 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) 155.3045 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) 2.0709 calculate D2E/DX2 analytically ! ! D84 D(3,17,19,21) 112.0852 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) -2.0639 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) -155.326 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) 3.2694 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 119.4908 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -113.8447 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) -3.272 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -119.493 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 113.8415 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) 89.6397 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,14) 26.153 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) -26.1479 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,14) -89.6345 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.2549 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,14) 148.2585 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070615 -1.400911 0.000000 2 1 0 -1.665348 -0.855856 -0.726084 3 6 0 -0.141385 -0.749187 0.803520 4 1 0 0.017985 0.324659 0.710603 5 6 0 -1.070527 -2.807237 0.000005 6 1 0 -1.665179 -3.352397 -0.726053 7 6 0 -0.141111 -3.458816 0.803535 8 1 0 0.018303 -4.532666 0.710704 9 6 0 0.249784 -2.874437 2.136979 10 1 0 -0.468972 -3.246185 2.896965 11 1 0 1.241149 -3.264277 2.443896 12 6 0 0.249769 -1.333471 2.136921 13 1 0 -0.468827 -0.961684 2.897039 14 1 0 1.241191 -0.943582 2.443600 15 6 0 1.581101 -2.804530 -0.293639 16 1 0 1.321071 -3.520709 -1.049767 17 6 0 1.581119 -1.403656 -0.293825 18 1 0 1.320731 -0.687575 -1.049904 19 8 0 2.650146 -0.938934 0.503664 20 8 0 2.650226 -3.268996 0.503929 21 6 0 3.314250 -2.103888 1.061562 22 1 0 4.356161 -2.103887 0.714510 23 1 0 3.171424 -2.103761 2.149795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085353 0.000000 3 C 1.390632 2.161835 0.000000 4 H 2.160463 2.508245 1.089577 0.000000 5 C 1.406326 2.165388 2.396771 3.390956 0.000000 6 H 2.165400 2.496541 3.382047 4.291592 1.085344 7 C 2.396794 3.382075 2.709629 3.787959 1.390694 8 H 3.390978 4.291617 3.787985 4.857325 2.160497 9 C 2.912286 3.992434 2.539255 3.510341 2.512846 10 H 3.487036 4.502385 3.274878 4.215238 2.991140 11 H 3.845649 4.929198 3.305739 4.169040 3.394898 12 C 2.512846 3.477440 1.507431 2.199432 2.912315 13 H 2.991305 3.817052 2.129600 2.583054 3.487250 14 H 3.394816 4.301460 2.153873 2.471426 3.845570 15 C 3.014626 3.811006 2.897439 3.639184 2.667839 16 H 3.363884 4.015583 3.640712 4.425358 2.707546 17 C 2.667964 3.320615 2.144648 2.537585 3.014565 18 H 2.707339 3.008296 2.361516 2.412706 3.363538 19 O 3.783010 4.488059 2.813994 2.927074 4.193762 20 O 4.193846 5.095131 3.772570 4.459346 3.783010 21 C 4.565975 5.435960 3.720647 4.109304 4.565947 22 H 5.518568 6.315969 4.697984 4.971682 5.518529 23 H 4.807339 5.763880 3.823876 4.232337 4.807351 6 7 8 9 10 6 H 0.000000 7 C 2.161885 0.000000 8 H 2.508270 1.089580 0.000000 9 C 3.477425 1.507438 2.199447 0.000000 10 H 3.816864 2.129590 2.583062 1.110129 0.000000 11 H 4.301521 2.153897 2.471461 1.108593 1.769212 12 C 3.992456 2.539251 3.510345 1.540966 2.180076 13 H 4.502617 3.275031 4.215361 2.180073 2.284501 14 H 4.929105 3.305597 4.168922 2.192055 2.903821 15 C 3.320463 2.144270 2.537222 2.772219 3.818090 16 H 3.008456 2.361469 2.412575 3.423547 4.342385 17 C 3.810887 2.897233 3.638980 3.137588 4.216506 18 H 4.015198 3.640329 4.425018 4.010675 5.032623 19 O 5.095001 3.772379 4.459190 3.489359 4.558530 20 O 4.488043 2.813780 2.926882 2.929957 3.931480 21 C 5.435904 3.720474 4.109176 3.337847 4.357329 22 H 6.315895 4.697788 4.971518 4.413558 5.417551 23 H 5.763881 3.823804 4.232344 3.021603 3.887914 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.903669 1.110128 0.000000 14 H 2.320695 1.108595 1.769208 0.000000 15 C 2.796611 3.137528 4.216481 3.327333 0.000000 16 H 3.503973 4.010820 5.032854 4.341840 1.073433 17 C 3.327553 2.772354 3.818276 2.796554 1.400874 18 H 4.341931 3.423448 4.342351 3.503775 2.263013 19 O 3.340209 2.930017 3.931508 2.397609 2.293250 20 O 2.397706 3.489286 4.558416 3.339948 1.412399 21 C 2.748654 3.337811 4.357210 2.748438 2.308955 22 H 3.747076 4.413530 5.417432 3.746878 3.034505 23 H 2.271399 3.021520 3.887691 2.271153 2.998429 16 17 18 19 20 16 H 0.000000 17 C 2.262960 0.000000 18 H 2.833134 1.073419 0.000000 19 O 3.293198 1.412365 2.060121 0.000000 20 O 2.060093 2.293228 3.293279 2.330062 0.000000 21 C 3.230767 2.308927 3.230843 1.452378 1.452363 22 H 3.785740 3.034456 3.785886 2.076550 2.076545 23 H 3.958377 2.998416 3.958374 2.082859 2.082857 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023505 -0.703091 -0.702517 2 1 0 2.618238 -1.248146 -1.428601 3 6 0 1.094275 -1.354815 0.101003 4 1 0 0.934905 -2.428661 0.008086 5 6 0 2.023417 0.703235 -0.702512 6 1 0 2.618069 1.248395 -1.428570 7 6 0 1.094001 1.354814 0.101018 8 1 0 0.934587 2.428664 0.008187 9 6 0 0.703106 0.770435 1.434462 10 1 0 1.421862 1.142183 2.194448 11 1 0 -0.288259 1.160275 1.741379 12 6 0 0.703121 -0.770531 1.434404 13 1 0 1.421717 -1.142318 2.194522 14 1 0 -0.288301 -1.160420 1.741083 15 6 0 -0.628211 0.700528 -0.996156 16 1 0 -0.368181 1.416707 -1.752284 17 6 0 -0.628229 -0.700346 -0.996342 18 1 0 -0.367841 -1.416427 -1.752421 19 8 0 -1.697256 -1.165068 -0.198853 20 8 0 -1.697336 1.164994 -0.198588 21 6 0 -2.361360 -0.000114 0.359045 22 1 0 -3.403271 -0.000115 0.011993 23 1 0 -2.218534 -0.000241 1.447278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000426 1.0978195 1.0231928 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823870037137 -1.328649661315 -1.327564779787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.947752431524 -2.358654445392 -2.699664689257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.067879705733 -2.560229368806 0.190867962509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.766713859248 -4.589504189104 0.015280279420 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 3.823703993584 1.328921332257 -1.327555331157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.947433515778 2.359124324159 -2.699606107747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.067362406979 2.560227362968 0.190896308401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.766113797919 4.589509799372 0.015471141759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.328677805406 1.455911165299 2.710740281941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 2.686929868479 2.158412946776 4.146905686768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -0.544730472371 2.192602178831 3.290729357467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 1.328705874792 -1.456092554791 2.710630677825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.686655448267 -2.158668293501 4.147045526502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.544810257286 -2.192875809119 3.290169998532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.187146733193 1.323806319415 -1.882462071722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.695761118350 2.677188444880 -3.311336913128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.187180999632 -1.323461887262 -1.882813560782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.695119119833 -2.676658912948 -3.311595805608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.207349341680 -2.201659003366 -0.375777756794 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.207500101672 2.201520049292 -0.375276979368 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.462323816398 -0.000214866792 0.678496673291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.431250261240 -0.000216569561 0.022663439421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.192421791766 -0.000454887639 2.734959012060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3656478043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300536714E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.86D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=5.83D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.55D-09 Max=2.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05037 0.35477 -0.01506 0.14088 0.38512 2 1PX -0.02396 -0.08929 0.00892 -0.01438 0.01156 3 1PY 0.00885 0.06369 0.01132 0.03197 0.09469 4 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02293 5 2 H 1S 0.01265 0.10627 -0.00635 0.06573 0.16475 6 3 C 1S 0.07568 0.34944 -0.04561 -0.01420 0.04466 7 1PX -0.01825 0.03886 0.01516 0.02025 0.12747 8 1PY 0.02592 0.10883 0.00248 -0.00167 0.03211 9 1PZ 0.00111 0.00649 0.00276 -0.13298 -0.13713 10 4 H 1S 0.02719 0.11186 -0.02572 0.00007 -0.00013 11 5 C 1S 0.05037 0.35475 0.01497 0.14093 0.38414 12 1PX -0.02396 -0.08928 -0.00891 -0.01440 0.01190 13 1PY -0.00886 -0.06372 0.01133 -0.03194 -0.09539 14 1PZ 0.01353 0.07421 0.00400 -0.03794 -0.02319 15 6 H 1S 0.01265 0.10626 0.00632 0.06575 0.16429 16 7 C 1S 0.07569 0.34944 0.04555 -0.01408 0.04281 17 1PX -0.01826 0.03887 -0.01518 0.02023 0.12733 18 1PY -0.02593 -0.10881 0.00251 0.00168 -0.03216 19 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13711 20 8 H 1S 0.02719 0.11187 0.02570 0.00013 -0.00101 21 9 C 1S 0.08109 0.32368 0.02498 -0.30788 -0.28414 22 1PX -0.01142 0.03522 -0.00483 0.00652 0.03087 23 1PY -0.01308 -0.04997 0.01503 0.05627 0.04985 24 1PZ -0.02366 -0.07933 -0.01047 -0.03813 -0.04047 25 10 H 1S 0.02515 0.12582 0.00896 -0.14068 -0.12433 26 11 H 1S 0.04719 0.11256 0.02050 -0.14376 -0.13449 27 12 C 1S 0.08109 0.32368 -0.02504 -0.30794 -0.28321 28 1PX -0.01142 0.03523 0.00481 0.00652 0.03098 29 1PY 0.01308 0.04999 0.01502 -0.05623 -0.05039 30 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04079 31 13 H 1S 0.02515 0.12581 -0.00899 -0.14071 -0.12390 32 14 H 1S 0.04719 0.11256 -0.02052 -0.14379 -0.13407 33 15 C 1S 0.29179 0.07911 0.15748 0.36396 -0.22078 34 1PX -0.13046 0.09777 -0.11557 0.00270 0.01700 35 1PY -0.07008 -0.01761 0.11101 -0.07826 0.04159 36 1PZ 0.10476 -0.00690 0.08468 -0.04913 0.00418 37 16 H 1S 0.07241 0.05048 0.06544 0.16181 -0.08356 38 17 C 1S 0.29182 0.07905 -0.15745 0.36394 -0.22045 39 1PX -0.13048 0.09779 0.11554 0.00271 0.01719 40 1PY 0.07003 0.01765 0.11106 0.07828 -0.04183 41 1PZ 0.10481 -0.00692 -0.08466 -0.04910 0.00417 42 18 H 1S 0.07241 0.05047 -0.06543 0.16179 -0.08327 43 19 O 1S 0.47135 -0.14697 -0.62421 -0.04705 0.05181 44 1PX 0.05741 0.03528 -0.05467 0.16516 -0.14860 45 1PY 0.21081 -0.05207 -0.08856 -0.04776 0.05368 46 1PZ -0.03220 -0.00506 0.03464 -0.15668 0.10288 47 20 O 1S 0.47127 -0.14683 0.62428 -0.04706 0.05218 48 1PX 0.05741 0.03529 0.05466 0.16516 -0.14882 49 1PY -0.21079 0.05206 -0.08860 0.04781 -0.05380 50 1PZ -0.03223 -0.00507 -0.03465 -0.15667 0.10297 51 21 C 1S 0.33187 -0.11908 0.00006 -0.34959 0.29622 52 1PX 0.15156 -0.02325 0.00001 0.02437 -0.03453 53 1PY 0.00001 0.00002 0.25060 0.00000 0.00013 54 1PZ -0.11791 0.04121 0.00001 -0.04429 0.00186 55 22 H 1S 0.10120 -0.04738 0.00002 -0.15741 0.14581 56 23 H 1S 0.10829 -0.02763 0.00002 -0.18248 0.12005 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23695 -0.07765 0.00975 -0.29736 -0.19338 2 1PX 0.07876 -0.02542 -0.00869 0.01660 -0.17509 3 1PY 0.16964 -0.01739 -0.00557 0.19927 -0.22349 4 1PZ -0.06395 -0.01097 -0.02740 0.01125 0.15040 5 2 H 1S -0.10875 -0.03512 0.01379 -0.19240 -0.13857 6 3 C 1S -0.45385 -0.02353 -0.05763 -0.06518 0.36559 7 1PX -0.03355 -0.04073 -0.02486 -0.17617 -0.02625 8 1PY 0.01890 0.00079 -0.00318 -0.00864 -0.13715 9 1PZ -0.00231 -0.01769 -0.11100 0.23802 -0.01591 10 4 H 1S -0.21778 -0.00842 -0.01285 -0.01919 0.25248 11 5 C 1S 0.23847 -0.07765 -0.00970 0.29747 -0.19330 12 1PX -0.07874 -0.02542 0.00873 -0.01658 -0.17512 13 1PY 0.16924 0.01739 -0.00564 0.19917 0.22352 14 1PZ 0.06386 -0.01098 0.02737 -0.01131 0.15040 15 6 H 1S 0.10940 -0.03512 -0.01376 0.19247 -0.13852 16 7 C 1S 0.45404 -0.02356 0.05750 0.06507 0.36563 17 1PX 0.03407 -0.04073 0.02490 0.17617 -0.02619 18 1PY 0.01878 -0.00081 -0.00325 -0.00866 0.13715 19 1PZ 0.00180 -0.01773 0.11102 -0.23802 -0.01594 20 8 H 1S 0.21778 -0.00844 0.01275 0.01911 0.25250 21 9 C 1S 0.23397 -0.02640 0.17098 -0.31601 -0.15480 22 1PX 0.02807 -0.02641 0.01190 0.02754 0.03887 23 1PY 0.13945 0.00030 0.09393 -0.17135 0.15151 24 1PZ -0.07898 -0.00224 0.00727 -0.03225 -0.19135 25 10 H 1S 0.11076 -0.02198 0.10084 -0.17610 -0.10278 26 11 H 1S 0.10572 0.00697 0.09158 -0.19323 -0.08800 27 12 C 1S -0.23505 -0.02633 -0.17092 0.31605 -0.15474 28 1PX -0.02796 -0.02641 -0.01191 -0.02754 0.03889 29 1PY 0.13925 -0.00034 0.09398 -0.17131 -0.15153 30 1PZ 0.07882 -0.00225 -0.00721 0.03228 -0.19135 31 13 H 1S -0.11123 -0.02194 -0.10080 0.17612 -0.10276 32 14 H 1S -0.10623 0.00702 -0.09155 0.19325 -0.08795 33 15 C 1S 0.08204 0.26146 -0.33695 -0.09354 -0.04202 34 1PX 0.05064 0.11498 0.02724 0.02451 0.06286 35 1PY 0.05911 -0.21535 -0.22902 -0.06337 0.08141 36 1PZ 0.00121 -0.11229 0.03614 -0.00897 0.03024 37 16 H 1S 0.07166 0.10570 -0.25179 -0.05402 0.01548 38 17 C 1S -0.08299 0.26145 0.33700 0.09353 -0.04190 39 1PX -0.05053 0.11498 -0.02720 -0.02450 0.06282 40 1PY 0.05892 0.21539 -0.22899 -0.06338 -0.08150 41 1PZ -0.00117 -0.11222 -0.03620 0.00895 0.03020 42 18 H 1S -0.07203 0.10569 0.25182 0.05401 0.01558 43 19 O 1S 0.09104 -0.37410 -0.10981 -0.04679 0.03740 44 1PX -0.05545 -0.09075 0.28287 0.11638 -0.01513 45 1PY 0.02237 0.16765 -0.06248 -0.02359 -0.03607 46 1PZ 0.02422 0.07010 -0.24511 -0.06972 0.03428 47 20 O 1S -0.09086 -0.37415 0.10975 0.04681 0.03744 48 1PX 0.05479 -0.09073 -0.28287 -0.11638 -0.01527 49 1PY 0.02215 -0.16766 -0.06258 -0.02359 0.03603 50 1PZ -0.02374 0.07004 0.24509 0.06971 0.03441 51 21 C 1S 0.00066 0.43114 0.00002 -0.00002 0.04224 52 1PX -0.00008 -0.09797 -0.00002 0.00000 -0.02503 53 1PY -0.06684 -0.00004 0.27616 0.10146 0.00007 54 1PZ 0.00001 0.08084 0.00004 0.00001 0.01773 55 22 H 1S 0.00033 0.23011 0.00001 -0.00001 0.03095 56 23 H 1S 0.00028 0.23109 0.00001 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.01427 0.02940 -0.03584 0.23070 0.01918 2 1PX -0.06885 0.07039 -0.19176 0.12893 0.05203 3 1PY 0.06256 -0.03264 0.19566 -0.13116 0.06952 4 1PZ 0.11713 -0.16560 0.15871 -0.10410 0.04309 5 2 H 1S -0.10090 0.11988 -0.21940 0.25447 -0.01399 6 3 C 1S 0.02669 -0.01470 -0.05586 -0.22116 0.00956 7 1PX 0.01835 -0.11313 -0.03103 0.13854 -0.00541 8 1PY 0.12927 -0.12153 0.29059 0.17467 0.02446 9 1PZ 0.03990 -0.06278 -0.01507 0.00381 0.08090 10 4 H 1S -0.07859 0.08648 -0.20889 -0.24496 -0.01417 11 5 C 1S -0.01424 0.02933 -0.03591 -0.23071 0.01940 12 1PX -0.06884 0.07036 -0.19176 -0.12889 0.05220 13 1PY -0.06256 0.03261 -0.19573 -0.13119 -0.06940 14 1PZ 0.11712 -0.16556 0.15873 0.10410 0.04280 15 6 H 1S -0.10088 0.11981 -0.21946 -0.25447 -0.01364 16 7 C 1S 0.02668 -0.01463 -0.05580 0.22117 0.00912 17 1PX 0.01839 -0.11321 -0.03104 -0.13855 -0.00545 18 1PY -0.12929 0.12154 -0.29054 0.17465 -0.02466 19 1PZ 0.03991 -0.06275 -0.01508 -0.00380 0.08074 20 8 H 1S -0.07861 0.08653 -0.20883 0.24496 -0.01450 21 9 C 1S -0.03706 -0.02636 -0.01677 -0.16836 -0.00842 22 1PX 0.01443 -0.23285 -0.02050 0.00300 0.01540 23 1PY -0.03132 0.06318 -0.14512 -0.06477 0.02058 24 1PZ -0.12961 0.02848 -0.14809 -0.17459 -0.08598 25 10 H 1S -0.07538 -0.08127 -0.11862 -0.17286 -0.03349 26 11 H 1S -0.05289 0.16718 -0.04686 -0.12668 -0.02189 27 12 C 1S -0.03707 -0.02632 -0.01672 0.16838 -0.00868 28 1PX 0.01443 -0.23286 -0.02051 -0.00303 0.01555 29 1PY 0.03133 -0.06320 0.14511 -0.06475 -0.02048 30 1PZ -0.12961 0.02851 -0.14805 0.17460 -0.08634 31 13 H 1S -0.07539 -0.08121 -0.11860 0.17287 -0.03375 32 14 H 1S -0.05288 0.16723 -0.04680 0.12667 -0.02218 33 15 C 1S -0.07134 0.01613 0.04090 0.03964 -0.02134 34 1PX -0.05311 0.09267 0.14225 0.10803 -0.25431 35 1PY -0.25476 0.06636 0.09475 0.02869 0.18064 36 1PZ 0.25137 0.13365 -0.03156 -0.05788 0.20261 37 16 H 1S -0.26671 0.00219 0.09417 0.08632 -0.07166 38 17 C 1S -0.07134 0.01613 0.04090 -0.03968 -0.02198 39 1PX -0.05315 0.09268 0.14230 -0.10809 -0.25490 40 1PY 0.25470 -0.06640 -0.09476 0.02865 -0.18029 41 1PZ 0.25142 0.13360 -0.03163 0.05794 0.20342 42 18 H 1S -0.26671 0.00225 0.09423 -0.08639 -0.07274 43 19 O 1S -0.14363 -0.00054 0.12566 0.02632 -0.15308 44 1PX 0.11169 0.23594 0.02280 0.12728 0.31820 45 1PY 0.27358 -0.06628 -0.21351 -0.04259 0.00391 46 1PZ 0.09825 0.21832 0.10825 -0.11798 -0.29440 47 20 O 1S -0.14363 -0.00054 0.12566 -0.02639 -0.15332 48 1PX 0.11171 0.23593 0.02283 -0.12731 0.31730 49 1PY -0.27358 0.06624 0.21347 -0.04271 -0.00418 50 1PZ 0.09819 0.21834 0.10825 0.11785 -0.29384 51 21 C 1S -0.09886 0.01921 0.03061 0.00000 0.14284 52 1PX 0.32123 0.22115 -0.05174 -0.00005 -0.31597 53 1PY 0.00002 -0.00004 -0.00005 0.15657 0.00051 54 1PZ -0.05325 0.41437 0.23576 -0.00008 0.15177 55 22 H 1S -0.23988 -0.20489 0.00456 0.00005 0.25922 56 23 H 1S -0.07023 0.30831 0.16746 -0.00007 0.15710 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05172 -0.00176 -0.00945 0.01732 0.01885 2 1PX -0.03379 0.00223 0.24122 -0.18616 -0.03770 3 1PY 0.02455 -0.11412 0.27990 0.02420 0.16961 4 1PZ 0.07521 0.12493 -0.07045 0.24713 0.07082 5 2 H 1S -0.08437 -0.01874 0.02546 -0.19959 -0.10378 6 3 C 1S 0.11592 -0.02144 0.01446 0.08574 -0.00391 7 1PX 0.01811 0.20346 -0.15327 0.15794 -0.00635 8 1PY -0.06133 -0.01616 -0.04533 0.38781 -0.01203 9 1PZ 0.04884 -0.02944 0.35747 0.06311 0.01672 10 4 H 1S 0.09273 -0.02017 0.03742 -0.26619 0.01317 11 5 C 1S 0.05166 -0.00181 -0.00948 -0.01728 0.01888 12 1PX 0.03356 0.00218 0.24119 0.18616 -0.03812 13 1PY 0.02481 0.11410 -0.27989 0.02374 -0.16967 14 1PZ -0.07529 0.12495 -0.07037 -0.24696 0.07147 15 6 H 1S 0.08438 -0.01879 0.02536 0.19935 -0.10430 16 7 C 1S -0.11597 -0.02138 0.01447 -0.08574 -0.00371 17 1PX -0.01804 0.20344 -0.15323 -0.15806 -0.00587 18 1PY -0.06129 0.01630 0.04522 0.38784 0.01113 19 1PZ -0.04919 -0.02947 0.35747 -0.06294 0.01691 20 8 H 1S -0.09273 -0.02005 0.03737 0.26623 0.01254 21 9 C 1S 0.07159 -0.02982 -0.00609 -0.03423 -0.00918 22 1PX -0.03922 0.37891 0.19591 -0.19731 -0.07095 23 1PY 0.02607 0.00864 0.26777 0.01286 0.07339 24 1PZ 0.10067 0.20932 -0.22519 0.13319 0.00872 25 10 H 1S 0.07038 0.26059 0.04169 -0.04031 -0.01839 26 11 H 1S 0.08452 -0.18899 -0.10312 0.14754 0.06216 27 12 C 1S -0.07157 -0.02976 -0.00611 0.03420 -0.00927 28 1PX 0.03922 0.37887 0.19590 0.19715 -0.07156 29 1PY 0.02620 -0.00866 -0.26775 0.01264 -0.07342 30 1PZ -0.10030 0.20940 -0.22519 -0.13321 0.00898 31 13 H 1S -0.07024 0.26062 0.04165 0.04023 -0.01857 32 14 H 1S -0.08446 -0.18895 -0.10309 -0.14738 0.06259 33 15 C 1S 0.19180 0.03201 0.03619 -0.03527 -0.06862 34 1PX 0.17384 -0.05637 0.03748 0.02205 -0.08317 35 1PY 0.11818 0.02003 -0.06590 -0.00296 0.37832 36 1PZ -0.25334 -0.04585 -0.06040 0.03254 -0.18578 37 16 H 1S 0.31471 0.03727 0.01937 -0.02134 0.23012 38 17 C 1S -0.19171 0.03208 0.03616 0.03512 -0.06868 39 1PX -0.17303 -0.05629 0.03749 -0.02222 -0.08306 40 1PY 0.11872 -0.02006 0.06593 -0.00388 -0.37826 41 1PZ 0.25263 -0.04590 -0.06036 -0.03303 -0.18566 42 18 H 1S -0.31445 0.03734 0.01933 0.02192 0.23000 43 19 O 1S 0.08296 -0.00328 0.04433 -0.01795 -0.12839 44 1PX 0.27823 0.12098 -0.04544 -0.06780 -0.01406 45 1PY -0.12352 -0.01063 -0.06050 0.07658 0.29014 46 1PZ -0.15962 0.06706 0.07989 -0.10110 -0.06289 47 20 O 1S -0.08243 -0.00325 0.04430 0.01763 -0.12838 48 1PX -0.27924 0.12103 -0.04549 0.06772 -0.01433 49 1PY -0.12348 0.01067 0.06040 0.07582 -0.29018 50 1PZ 0.16065 0.06701 0.07990 0.10102 -0.06333 51 21 C 1S -0.00023 0.04243 -0.00936 0.00007 0.06156 52 1PX 0.00056 0.16935 0.03563 0.00047 0.35319 53 1PY 0.33310 -0.00008 0.00003 -0.03269 0.00003 54 1PZ -0.00009 0.31617 0.06648 -0.00014 -0.10014 55 22 H 1S -0.00049 -0.16521 -0.04648 -0.00028 -0.20863 56 23 H 1S -0.00017 0.24259 0.03331 -0.00001 0.00031 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04983 0.01916 -0.03628 0.03285 0.03488 2 1PX 0.14918 -0.00541 0.09587 0.12829 0.11422 3 1PY -0.27625 -0.00593 -0.00181 -0.13896 -0.00578 4 1PZ -0.14274 -0.02211 -0.01923 0.20986 -0.11055 5 2 H 1S 0.21419 0.02208 0.03015 0.02044 0.14128 6 3 C 1S 0.01073 0.00472 -0.01376 0.01672 0.03819 7 1PX -0.03076 -0.05487 0.08391 0.21095 -0.15279 8 1PY 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0.11813 0.03727 0.01896 0.18676 0.22843 16 7 C 1S -0.17504 -0.02305 0.06700 0.33502 -0.16751 17 1PX -0.11656 0.00410 0.02392 0.12700 0.11205 18 1PY 0.05905 -0.10411 0.02182 0.00565 -0.31632 19 1PZ 0.00173 -0.01719 -0.02745 -0.12872 -0.00108 20 8 H 1S 0.06441 0.10238 -0.05963 -0.25953 0.41767 21 9 C 1S 0.06153 -0.02223 -0.00189 -0.08797 -0.12987 22 1PX 0.38357 0.04431 0.01780 0.08847 -0.04487 23 1PY 0.03418 -0.00033 -0.01899 -0.01884 -0.04124 24 1PZ 0.05093 0.01765 0.00392 0.06444 -0.09301 25 10 H 1S -0.35510 -0.02568 -0.00714 -0.03096 0.17559 26 11 H 1S 0.30653 0.05263 0.02900 0.14675 0.08195 27 12 C 1S 0.06148 -0.02222 0.00189 0.08805 -0.12987 28 1PX 0.38355 0.04433 -0.01781 -0.08844 -0.04507 29 1PY -0.03416 0.00036 -0.01899 -0.01887 0.04126 30 1PZ 0.05108 0.01766 -0.00391 -0.06450 -0.09315 31 13 H 1S -0.35510 -0.02569 0.00714 0.03092 0.17582 32 14 H 1S 0.30655 0.05266 -0.02902 -0.14680 0.08178 33 15 C 1S 0.03062 -0.29956 0.11884 -0.02607 0.05789 34 1PX 0.01383 -0.04553 0.09080 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-0.18498 -0.09362 -0.00783 17 1PX -0.07727 0.02561 0.05274 -0.08335 -0.07898 18 1PY -0.05221 0.20419 -0.20860 0.04567 0.32540 19 1PZ 0.00141 -0.03749 -0.03989 0.08577 -0.03223 20 8 H 1S 0.10276 -0.30107 0.29234 0.01152 -0.25916 21 9 C 1S 0.07008 -0.17831 0.07951 -0.34702 0.20211 22 1PX 0.43293 0.02841 -0.05004 0.12573 0.04776 23 1PY 0.01646 -0.11689 0.09664 -0.06371 -0.05441 24 1PZ 0.14261 -0.10104 -0.01076 -0.21323 0.00580 25 10 H 1S -0.40625 0.17554 -0.04247 0.27864 -0.13816 26 11 H 1S 0.28218 0.19456 -0.11888 0.37993 -0.07767 27 12 C 1S -0.07004 -0.17829 -0.07989 0.34666 -0.20357 28 1PX -0.43287 0.02847 0.05010 -0.12569 -0.04746 29 1PY 0.01646 0.11680 0.09688 -0.06352 -0.05354 30 1PZ -0.14263 -0.10111 0.01062 0.21310 -0.00623 31 13 H 1S 0.40617 0.17552 0.04279 -0.27838 0.13926 32 14 H 1S -0.28220 0.19457 0.11927 -0.37957 0.07908 33 15 C 1S -0.00294 -0.01428 0.00689 -0.00475 0.00404 34 1PX -0.00102 -0.00288 0.01419 0.01213 -0.00097 35 1PY -0.00080 -0.01274 0.02185 0.00369 -0.01160 36 1PZ -0.00155 0.00165 -0.00438 -0.00306 0.00902 37 16 H 1S -0.00172 0.01987 -0.02894 -0.00347 0.00985 38 17 C 1S 0.00291 -0.01427 -0.00691 0.00474 -0.00408 39 1PX 0.00101 -0.00286 -0.01419 -0.01212 0.00101 40 1PY -0.00076 0.01269 0.02186 0.00369 -0.01157 41 1PZ 0.00157 0.00163 0.00438 0.00306 -0.00905 42 18 H 1S 0.00179 0.01982 0.02896 0.00348 -0.00982 43 19 O 1S 0.00009 0.00125 -0.00093 -0.00095 0.00030 44 1PX 0.00272 0.00202 0.00144 0.00702 -0.00114 45 1PY -0.00380 -0.00066 -0.00269 -0.00712 0.00351 46 1PZ 0.00369 -0.00979 -0.00166 0.01179 -0.00208 47 20 O 1S -0.00009 0.00125 0.00094 0.00095 -0.00029 48 1PX -0.00271 0.00202 -0.00144 -0.00702 0.00113 49 1PY -0.00379 0.00068 -0.00270 -0.00713 0.00348 50 1PZ -0.00369 -0.00978 0.00164 -0.01181 0.00201 51 21 C 1S -0.00001 0.02495 0.00002 0.00001 0.00007 52 1PX 0.00001 -0.00725 -0.00001 0.00000 -0.00003 53 1PY -0.00717 0.00000 -0.00113 -0.01216 0.00394 54 1PZ -0.00001 0.02459 0.00003 0.00001 0.00009 55 22 H 1S 0.00000 -0.01281 -0.00001 0.00000 -0.00003 56 23 H 1S 0.00002 -0.05198 -0.00006 -0.00003 -0.00017 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21751 2 1PX -0.02866 3 1PY 0.17087 4 1PZ 0.06925 5 2 H 1S 0.26421 6 3 C 1S 0.02716 7 1PX 0.12075 8 1PY -0.00186 9 1PZ -0.17842 10 4 H 1S -0.01419 11 5 C 1S -0.21720 12 1PX -0.02973 13 1PY -0.17195 14 1PZ 0.07056 15 6 H 1S 0.26568 16 7 C 1S 0.02694 17 1PX 0.12032 18 1PY 0.00327 19 1PZ -0.17847 20 8 H 1S -0.01519 21 9 C 1S 0.31660 22 1PX -0.06458 23 1PY 0.18790 24 1PZ 0.08943 25 10 H 1S -0.23691 26 11 H 1S -0.30367 27 12 C 1S 0.31596 28 1PX -0.06488 29 1PY -0.18817 30 1PZ 0.08954 31 13 H 1S -0.23651 32 14 H 1S -0.30358 33 15 C 1S 0.00728 34 1PX -0.00837 35 1PY 0.00429 36 1PZ 0.00744 37 16 H 1S -0.00401 38 17 C 1S 0.00726 39 1PX -0.00838 40 1PY -0.00434 41 1PZ 0.00739 42 18 H 1S -0.00405 43 19 O 1S -0.00268 44 1PX 0.00289 45 1PY -0.00666 46 1PZ 0.01518 47 20 O 1S -0.00268 48 1PX 0.00288 49 1PY 0.00667 50 1PZ 0.01518 51 21 C 1S -0.02696 52 1PX 0.01301 53 1PY 0.00001 54 1PZ 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0.87018 11 5 C 1S 0.00142 -0.00388 -0.00607 -0.00256 0.04535 12 1PX 0.00025 -0.00794 -0.01197 -0.01449 0.00316 13 1PY 0.00289 0.02123 0.00813 -0.00676 -0.06535 14 1PZ -0.00484 -0.03311 0.01240 -0.01370 0.00572 15 6 H 1S 0.03788 0.06152 0.02114 -0.02204 -0.01271 16 7 C 1S -0.03743 0.03740 -0.03311 0.01589 0.01632 17 1PX 0.03737 -0.21323 0.07486 -0.12317 -0.01374 18 1PY 0.03310 -0.07489 0.03494 -0.04530 -0.01227 19 1PZ 0.01588 -0.12317 0.04529 -0.12707 -0.00620 20 8 H 1S 0.01632 -0.01375 0.01227 -0.00621 0.00758 21 9 C 1S 0.00229 -0.00074 -0.00639 0.00161 0.03418 22 1PX -0.00481 0.01766 -0.00324 0.00898 0.00206 23 1PY 0.00146 0.00632 0.01294 0.02281 -0.06295 24 1PZ 0.00191 0.01005 -0.01534 0.01813 -0.00351 25 10 H 1S 0.01363 0.02254 0.00064 0.05126 -0.00390 26 11 H 1S 0.02401 -0.02092 0.01946 0.02004 -0.00726 27 12 C 1S 0.22988 -0.12801 0.19607 0.35816 -0.02141 28 1PX 0.11864 0.06885 0.06799 0.19577 -0.00547 29 1PY -0.15989 0.05161 -0.02003 -0.26366 0.00490 30 1PZ -0.44244 0.23523 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0.142550 12 C -0.258242 13 H 0.137793 14 H 0.142546 15 C 0.006913 16 H 0.176735 17 C 0.006906 18 H 0.176750 19 O -0.425819 20 O -0.425866 21 C 0.208688 22 H 0.128146 23 H 0.123788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059190 3 C 0.048975 5 C -0.059284 7 C 0.049080 9 C 0.022079 12 C 0.022097 15 C 0.183648 17 C 0.183656 19 O -0.425819 20 O -0.425866 21 C 0.460623 APT charges: 1 1 C -0.239634 2 H 0.168956 3 C -0.040630 4 H 0.120342 5 C -0.239912 6 H 0.168979 7 C -0.040447 8 H 0.120365 9 C -0.258922 10 H 0.131500 11 H 0.127619 12 C -0.258904 13 H 0.131502 14 H 0.127606 15 C 0.173699 16 H 0.142959 17 C 0.173983 18 H 0.142929 19 O -0.612006 20 O -0.611832 21 C 0.403185 22 H 0.102904 23 H 0.065663 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070678 3 C 0.079711 5 C -0.070934 7 C 0.079918 9 C 0.000198 12 C 0.000204 15 C 0.316658 17 C 0.316912 19 O -0.612006 20 O -0.611832 21 C 0.571751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0680 Y= -0.0002 Z= 0.2344 Tot= 0.2441 N-N= 3.833656478043D+02 E-N=-6.904651887332D+02 KE=-3.754908187916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169895 -1.024692 2 O -1.083890 -1.115494 3 O -1.061951 -0.869015 4 O -0.971857 -0.974431 5 O -0.947495 -0.964105 6 O -0.943818 -0.982711 7 O -0.870942 -0.804203 8 O -0.805741 -0.745583 9 O -0.783580 -0.807160 10 O -0.764681 -0.793702 11 O -0.657741 -0.622427 12 O -0.646369 -0.619386 13 O -0.624522 -0.617280 14 O -0.599626 -0.643694 15 O -0.572009 -0.472075 16 O -0.570928 -0.540390 17 O -0.558000 -0.580334 18 O -0.524322 -0.499593 19 O -0.503387 -0.527377 20 O -0.500863 -0.465161 21 O -0.492314 -0.516471 22 O -0.489799 -0.350439 23 O -0.474265 -0.404834 24 O -0.463243 -0.468011 25 O -0.433054 -0.424595 26 O -0.424101 -0.433293 27 O -0.422742 -0.444423 28 O -0.392717 -0.386255 29 O -0.308197 -0.376309 30 O -0.301897 -0.301098 31 V 0.011600 -0.282777 32 V 0.014582 -0.299752 33 V 0.058981 -0.187663 34 V 0.079002 -0.152302 35 V 0.086247 -0.259061 36 V 0.109595 -0.133740 37 V 0.150531 -0.219136 38 V 0.153202 -0.229132 39 V 0.158994 -0.146520 40 V 0.166127 -0.166896 41 V 0.177835 -0.273430 42 V 0.179297 -0.222141 43 V 0.184521 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229542 46 V 0.202627 -0.265682 47 V 0.207600 -0.260455 48 V 0.208744 -0.242835 49 V 0.213924 -0.269469 50 V 0.217961 -0.266527 51 V 0.223409 -0.252214 52 V 0.230724 -0.264171 53 V 0.234485 -0.249918 54 V 0.237111 -0.260392 55 V 0.239252 -0.215206 56 V 0.239904 -0.249484 Total kinetic energy from orbitals=-3.754908187916D+01 Exact polarizability: 101.007 0.005 86.914 -7.300 -0.001 62.029 Approx polarizability: 81.519 0.006 83.840 -10.163 0.000 46.267 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.4989 -2.5026 -1.9531 -0.6083 -0.0080 1.0859 Low frequencies --- 3.2903 90.7490 111.7798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9805175 7.8760803 13.0176984 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.4989 90.7490 111.7798 Red. masses -- 6.6449 4.4320 5.2246 Frc consts -- 3.6043 0.0215 0.0385 IR Inten -- 15.8176 0.2250 0.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 0.09 -0.06 0.09 2 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 0.15 -0.07 0.14 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 0.23 -0.09 0.19 4 1 0.01 -0.02 0.02 -0.29 0.07 0.07 0.23 -0.09 0.21 5 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 -0.09 -0.06 -0.09 6 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 -0.15 -0.07 -0.14 7 6 0.31 0.07 0.12 0.20 0.07 -0.01 -0.23 -0.09 -0.19 8 1 0.01 0.02 0.02 0.29 0.07 -0.07 -0.23 -0.09 -0.21 9 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 0.01 -0.06 10 1 -0.04 -0.02 0.04 0.07 0.10 0.02 0.15 0.07 -0.23 11 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 0.06 0.03 0.09 12 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 0.01 0.06 13 1 -0.04 0.02 0.04 -0.07 0.10 -0.02 -0.15 0.07 0.23 14 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 -0.06 0.03 -0.09 15 6 -0.26 -0.14 -0.19 -0.05 0.04 0.05 0.05 0.11 0.10 16 1 0.30 0.13 0.28 -0.03 0.16 0.18 -0.21 0.12 -0.01 17 6 -0.26 0.14 -0.19 0.05 0.04 -0.05 -0.05 0.11 -0.10 18 1 0.30 -0.13 0.28 0.03 0.16 -0.18 0.21 0.12 0.01 19 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 -0.03 0.03 -0.18 20 8 0.00 0.01 0.01 -0.01 -0.09 0.17 0.03 0.03 0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 0.05 0.00 23 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 -0.21 0.00 4 5 6 A A A Frequencies -- 166.4780 207.8555 214.5225 Red. masses -- 2.4613 4.3847 1.9827 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9426 9.8790 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 2 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 3 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 5 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 6 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 7 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 8 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 9 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 0.01 0.05 10 1 0.08 0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 11 1 0.07 -0.02 0.02 0.24 -0.01 0.27 0.30 0.17 0.29 12 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 13 1 0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 14 1 0.07 0.02 0.02 0.24 0.01 0.27 -0.30 0.17 -0.29 15 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 16 1 0.01 0.00 0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 17 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 18 1 0.00 0.00 0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 19 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 20 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 21 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 22 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 0.06 0.00 23 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.8252 258.4489 357.8222 Red. masses -- 4.7515 4.7867 2.7923 Frc consts -- 0.1440 0.1884 0.2106 IR Inten -- 0.4110 0.8409 1.8015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 5 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 6 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 7 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 8 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 9 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 10 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 11 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 12 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 13 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 14 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 16 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 17 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 18 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 19 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 20 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5235 517.8618 558.1876 Red. masses -- 2.6288 4.4167 4.9165 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7750 0.6700 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 -0.13 -0.04 -0.03 0.11 0.15 2 1 0.42 -0.06 0.43 0.37 -0.06 0.10 0.07 0.00 0.30 3 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 -0.08 0.05 0.05 4 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 -0.11 0.07 -0.11 5 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 0.03 0.11 -0.16 6 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 -0.07 0.00 -0.30 7 6 0.08 0.02 0.04 -0.04 -0.03 0.13 0.08 0.05 -0.05 8 1 0.03 0.01 0.07 0.09 -0.01 0.01 0.11 0.07 0.11 9 6 0.00 -0.05 -0.01 -0.04 0.17 0.17 0.02 -0.09 -0.09 10 1 -0.12 -0.05 0.10 -0.10 0.14 0.23 -0.10 -0.05 -0.01 11 1 -0.06 -0.08 -0.13 -0.06 0.12 0.17 -0.04 -0.10 -0.24 12 6 0.00 -0.05 0.01 0.04 0.17 -0.17 -0.02 -0.09 0.09 13 1 0.12 -0.05 -0.10 0.10 0.14 -0.23 0.10 -0.05 0.01 14 1 0.06 -0.08 0.13 0.06 0.12 -0.17 0.04 -0.10 0.24 15 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 0.23 0.00 0.22 16 1 -0.04 0.03 -0.03 0.16 0.03 0.16 0.25 0.05 0.24 17 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 -0.23 0.00 -0.22 18 1 0.04 0.03 0.03 -0.16 0.03 -0.16 -0.25 0.05 -0.24 19 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 0.02 -0.04 0.08 20 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 -0.02 -0.04 -0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8402 696.3199 770.5224 Red. masses -- 5.9361 6.8908 5.6682 Frc consts -- 1.1437 1.9685 1.9828 IR Inten -- 1.9408 0.6821 4.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 2 1 0.00 -0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 3 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 4 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 5 6 0.15 -0.02 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 6 1 0.00 0.19 -0.10 -0.01 -0.01 0.00 0.00 -0.03 0.08 7 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 8 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 9 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 10 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 11 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.07 12 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.01 -0.02 0.03 13 1 -0.16 -0.12 0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 14 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.08 15 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 16 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.14 0.27 -0.15 17 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 18 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.15 0.27 0.15 19 8 -0.01 0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 20 8 -0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 21 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 22 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 23 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0545 792.4600 829.4573 Red. masses -- 1.2638 1.1543 2.3445 Frc consts -- 0.4438 0.4271 0.9504 IR Inten -- 8.7374 63.8895 11.0609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 5 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 6 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 7 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 8 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 9 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 10 1 -0.30 0.25 0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 11 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 12 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 13 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 14 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 16 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 17 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 18 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 19 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9123 860.6440 933.3151 Red. masses -- 1.3224 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4841 19.4774 3.0777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 2 1 -0.01 -0.04 -0.04 0.28 -0.06 0.28 -0.31 0.08 -0.18 3 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 0.01 -0.08 0.01 4 1 -0.20 0.10 -0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 5 6 -0.04 -0.03 0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 6 1 0.02 -0.04 0.05 0.28 0.06 0.28 0.31 0.08 0.18 7 6 0.01 0.07 0.01 -0.03 -0.03 -0.02 -0.01 -0.08 -0.01 8 1 0.19 0.10 0.09 -0.16 -0.05 -0.03 0.43 0.02 0.30 9 6 0.00 -0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.05 10 1 0.00 -0.06 0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 11 1 0.00 -0.04 -0.01 -0.05 -0.12 -0.09 0.01 0.06 0.20 12 6 0.00 -0.02 0.01 0.03 0.01 0.00 0.06 0.03 -0.04 13 1 -0.01 -0.06 -0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 14 1 0.00 -0.03 0.00 -0.05 0.12 -0.09 -0.01 0.06 -0.20 15 6 0.06 -0.01 0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 16 1 -0.41 -0.27 -0.40 0.37 0.17 0.33 -0.05 0.01 0.01 17 6 -0.06 -0.01 -0.02 0.00 0.02 0.01 0.02 -0.02 0.01 18 1 0.42 -0.28 0.41 0.35 -0.16 0.31 0.05 0.01 -0.01 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8614 957.8834 978.2353 Red. masses -- 1.4045 1.4636 2.1227 Frc consts -- 0.7404 0.7912 1.1968 IR Inten -- 0.1631 1.4316 45.9793 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 0.10 -0.03 0.07 0.01 0.00 0.01 2 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 -0.03 0.02 -0.04 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 1 0.41 -0.05 0.32 0.26 -0.02 0.14 -0.05 0.00 -0.05 5 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 -0.01 0.00 -0.01 6 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 0.03 0.02 0.04 7 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 -0.01 0.00 8 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 0.05 0.00 0.05 9 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 -0.01 10 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 0.03 0.02 -0.03 11 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 0.02 0.00 12 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 0.00 0.01 13 1 -0.01 -0.08 -0.08 0.13 -0.03 -0.18 -0.03 0.02 0.03 14 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 0.02 0.00 15 6 -0.01 0.01 -0.02 0.00 0.01 0.01 0.03 -0.01 -0.03 16 1 0.13 0.18 0.19 0.02 0.03 0.03 0.43 -0.29 -0.14 17 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 18 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 -0.43 -0.29 0.14 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.13 -0.01 20 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.13 0.01 21 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 25 26 27 A A A Frequencies -- 986.9194 1001.0055 1008.2519 Red. masses -- 1.4889 2.3659 1.6367 Frc consts -- 0.8544 1.3967 0.9803 IR Inten -- 1.2119 10.6457 2.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 2 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 3 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 4 1 0.00 0.00 0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 5 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 6 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 7 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 8 1 0.00 0.00 0.01 0.33 0.11 -0.25 0.28 0.02 0.25 9 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 10 1 0.01 -0.01 -0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 11 1 0.00 -0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 12 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 13 1 0.01 0.01 -0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 14 1 0.00 0.01 0.00 -0.03 -0.13 0.09 -0.01 0.13 0.43 15 6 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 16 1 -0.01 0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 17 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 18 1 -0.01 -0.01 0.00 0.09 -0.26 0.24 0.01 0.01 -0.02 19 8 0.03 0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 0.03 0.00 -0.03 0.00 0.01 0.00 22 1 -0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.66 0.00 -0.18 0.06 0.00 -0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7568 1045.1175 1052.9792 Red. masses -- 1.0699 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3704 41.2136 14.0628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 1 0.00 0.02 -0.01 -0.02 0.02 -0.03 -0.08 -0.30 0.21 3 6 0.00 -0.01 -0.01 -0.02 0.00 -0.03 0.08 0.08 0.11 4 1 0.01 -0.01 -0.01 0.16 -0.03 0.01 -0.23 0.12 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 6 1 0.00 0.02 0.01 -0.02 -0.02 -0.03 0.08 -0.30 -0.21 7 6 0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.08 0.08 -0.11 8 1 -0.01 -0.01 0.01 0.16 0.03 0.01 0.23 0.12 0.05 9 6 0.00 0.00 -0.01 0.00 0.02 0.02 0.04 -0.01 0.13 10 1 0.01 0.00 -0.02 0.01 0.14 -0.06 -0.18 -0.13 0.32 11 1 0.01 0.02 0.00 -0.02 -0.03 0.03 -0.08 -0.26 0.04 12 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.04 -0.02 -0.13 13 1 -0.01 0.00 0.02 0.01 -0.14 -0.06 0.18 -0.13 -0.32 14 1 -0.01 0.02 0.00 -0.02 0.03 0.03 0.08 -0.26 -0.04 15 6 0.01 0.00 -0.02 0.00 -0.03 -0.01 -0.05 -0.02 0.01 16 1 0.07 -0.06 -0.05 0.41 -0.40 -0.22 0.05 0.01 0.06 17 6 -0.01 0.00 0.02 0.00 0.03 -0.01 0.05 -0.01 -0.01 18 1 -0.07 -0.06 0.05 0.41 0.40 -0.21 -0.05 0.01 -0.06 19 8 0.02 0.02 0.02 0.06 -0.05 -0.04 -0.02 0.02 0.02 20 8 -0.02 0.02 -0.02 0.06 0.05 -0.04 0.02 0.02 -0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 0.14 0.00 -0.04 0.00 22 1 0.00 0.62 0.00 -0.14 0.00 0.13 0.00 0.09 0.00 23 1 0.00 -0.77 0.00 -0.16 0.00 0.11 0.00 -0.05 0.00 31 32 33 A A A Frequencies -- 1068.6792 1086.3456 1108.8378 Red. masses -- 4.2525 3.3631 1.4943 Frc consts -- 2.8615 2.3384 1.0825 IR Inten -- 1.8277 30.9535 2.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 2 1 0.03 0.08 -0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 3 6 -0.02 -0.03 -0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 4 1 0.04 -0.04 0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 5 6 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 6 1 -0.03 0.08 0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 7 6 0.02 -0.03 0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 8 1 -0.04 -0.04 -0.04 -0.17 0.00 0.02 0.22 -0.05 -0.27 9 6 -0.02 0.00 -0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 10 1 0.04 0.03 -0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 11 1 0.02 0.06 0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 12 6 0.02 0.00 0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 13 1 -0.04 0.03 0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 14 1 -0.02 0.06 -0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 15 6 -0.16 0.03 0.21 0.15 0.04 -0.15 -0.03 0.00 0.01 16 1 -0.48 -0.09 -0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 17 6 0.16 0.03 -0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 18 1 0.48 -0.09 0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 19 8 -0.14 0.05 0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 20 8 0.14 0.05 -0.12 -0.07 0.17 0.04 0.02 -0.02 -0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 23 1 0.00 0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1142.5794 1143.5652 1168.6102 Red. masses -- 1.1135 1.4774 2.0582 Frc consts -- 0.8564 1.1384 1.6561 IR Inten -- 1.0340 15.3047 118.7164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.04 0.02 -0.02 0.01 0.01 2 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 0.13 0.30 -0.08 3 6 -0.01 0.00 -0.02 0.05 0.06 0.06 0.01 0.01 -0.02 4 1 0.05 0.00 -0.09 0.13 0.07 -0.36 -0.03 0.02 0.02 5 6 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.02 -0.01 0.01 6 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 0.13 -0.30 -0.08 7 6 0.01 0.00 0.02 0.05 -0.06 0.06 0.01 -0.01 -0.02 8 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 -0.03 -0.02 0.02 9 6 0.07 0.00 0.01 -0.01 0.04 -0.05 -0.01 -0.03 0.01 10 1 0.01 0.50 -0.19 0.11 0.33 -0.29 0.01 0.04 -0.03 11 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 0.01 0.02 -0.02 12 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 -0.01 0.03 0.01 13 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 0.01 -0.04 -0.03 14 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 0.01 -0.02 -0.02 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 16 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 -0.44 0.33 0.20 17 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 18 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 -0.44 -0.33 0.20 19 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.11 -0.04 -0.09 20 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.11 0.04 -0.09 21 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 0.00 0.09 22 1 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.00 -0.05 23 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5832 1189.6879 1192.1819 Red. masses -- 1.3211 1.0305 1.3217 Frc consts -- 1.0721 0.8593 1.1068 IR Inten -- 54.9255 0.2395 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 3 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 0.01 0.00 -0.02 5 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 7 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 -0.01 0.00 0.02 9 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.03 0.06 -0.07 0.00 -0.05 0.03 0.02 0.01 -0.01 11 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 -0.01 -0.01 0.00 12 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 -0.02 0.01 0.01 14 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 0.01 -0.01 0.00 15 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 -0.04 16 1 0.10 -0.10 -0.08 0.01 0.01 0.01 -0.38 0.39 0.22 17 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 0.04 18 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 0.38 0.39 -0.22 19 8 -0.04 0.01 0.03 0.00 0.00 0.00 -0.03 0.05 0.03 20 8 -0.04 -0.01 0.03 0.00 0.00 0.00 0.03 0.05 -0.03 21 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3526 1271.8299 1282.0631 Red. masses -- 1.0819 1.1163 1.3971 Frc consts -- 0.9200 1.0638 1.3530 IR Inten -- 8.0417 15.4819 2.9138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.02 4 1 -0.14 0.00 0.28 -0.02 0.00 0.04 -0.08 0.01 0.20 5 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 8 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 -0.01 0.20 9 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 0.12 -0.01 10 1 0.11 0.32 -0.23 -0.38 0.18 0.23 0.23 -0.24 -0.07 11 1 0.04 0.37 -0.29 0.24 0.19 0.41 -0.19 -0.29 -0.17 12 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 -0.12 -0.01 13 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 0.23 0.24 -0.07 14 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 -0.19 0.29 -0.17 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 16 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 17 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 22 1 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.10 0.00 0.38 23 1 0.01 0.00 0.00 0.00 -0.06 0.00 -0.39 0.00 0.03 43 44 45 A A A Frequencies -- 1284.7695 1287.6848 1301.6418 Red. masses -- 1.5376 1.1839 1.5576 Frc consts -- 1.4953 1.1566 1.5548 IR Inten -- 5.1203 36.5220 5.4392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 2 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 0.01 0.02 4 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 6 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 7 6 0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 8 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 9 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 0.01 0.00 10 1 0.07 0.03 -0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 11 1 -0.01 0.09 -0.16 0.19 0.18 0.34 0.02 -0.02 0.09 12 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 13 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 14 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 15 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 16 1 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 17 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 18 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 19 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 20 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 22 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 0.64 0.00 23 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 0.61 0.00 46 47 48 A A A Frequencies -- 1305.0265 1346.7312 1384.7411 Red. masses -- 1.3364 1.8656 4.6622 Frc consts -- 1.3410 1.9936 5.2672 IR Inten -- 0.2869 20.1912 28.2914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 2 1 0.20 0.41 -0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 3 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 4 1 0.21 0.01 -0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 5 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 6 1 -0.20 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 7 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 8 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 9 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 10 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 11 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 12 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 13 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 14 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 16 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 17 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 18 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 22 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.8235 1549.3594 1598.3301 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2783 11.9484 IR Inten -- 2.2815 20.7814 6.8981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 2 1 -0.23 -0.19 0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 3 6 0.14 0.01 -0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 1 -0.27 0.06 0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 5 6 -0.07 -0.23 0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 6 1 -0.23 0.19 0.20 0.02 0.04 0.06 0.06 -0.32 0.00 7 6 0.14 -0.01 -0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 8 1 -0.27 -0.06 0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 9 6 -0.02 0.01 0.04 0.00 0.02 0.02 -0.02 0.01 0.05 10 1 -0.03 -0.08 0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 11 1 -0.01 -0.13 0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 12 6 -0.02 -0.01 0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 13 1 -0.03 0.08 0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 14 1 -0.01 0.13 0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 6 0.00 0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 16 1 0.04 0.00 -0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 18 1 0.04 0.00 -0.01 0.16 -0.09 -0.22 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0620 2657.0493 2673.2245 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1840 25.9120 76.3044 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 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.31 0.17 0.36 0.01 0.00 0.01 0.30 0.18 0.36 11 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 12 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.31 0.18 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 14 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1558 2732.6508 2733.9106 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3661 9.0471 43.2508 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 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 9 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 10 1 -0.02 -0.01 -0.02 -0.32 -0.16 -0.33 -0.32 -0.15 -0.33 11 1 -0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 12 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 13 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 14 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 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 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 2737.3239 2741.4499 2747.5101 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1526 38.6829 176.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 -0.04 0.03 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 5 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 7 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 8 1 -0.10 0.62 -0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 11 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 14 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 15 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 16 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.17 -0.44 0.46 17 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 18 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 0.17 -0.44 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6157 2759.1056 2770.1328 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5635 75.1778 144.4931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 5 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 6 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 11 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 14 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 15 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 17 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.842511643.932501763.83295 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00003 Z 0.01798 0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90004 1.09782 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.6 (Joules/Mol) 112.13447 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.57 160.83 239.52 299.06 308.65 (Kelvin) 326.35 371.85 514.83 651.08 745.09 803.11 822.75 1001.85 1108.61 1110.81 1140.17 1193.40 1235.78 1238.27 1342.83 1360.88 1378.18 1407.46 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.69 1715.28 1728.48 1829.88 1844.60 1848.49 1852.69 1872.77 1877.64 1937.64 1992.33 2077.34 2229.18 2299.64 3814.28 3822.90 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.05 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407398D-66 -66.389981 -152.868580 Total V=0 0.638351D+16 15.805060 36.392495 Vib (Bot) 0.930244D-80 -80.031403 -184.279116 Vib (Bot) 1 0.226535D+01 0.355135 0.817729 Vib (Bot) 2 0.183158D+01 0.262826 0.605179 Vib (Bot) 3 0.121190D+01 0.083468 0.192193 Vib (Bot) 4 0.956367D+00 -0.019375 -0.044613 Vib (Bot) 5 0.924159D+00 -0.034253 -0.078871 Vib (Bot) 6 0.869526D+00 -0.060718 -0.139807 Vib (Bot) 7 0.752101D+00 -0.123724 -0.284885 Vib (Bot) 8 0.512981D+00 -0.289899 -0.667517 Vib (Bot) 9 0.378181D+00 -0.422301 -0.972383 Vib (Bot) 10 0.312304D+00 -0.505423 -1.163780 Vib (Bot) 11 0.278933D+00 -0.554501 -1.276785 Vib (Bot) 12 0.268651D+00 -0.570811 -1.314341 Vib (V=0) 0.145760D+03 2.163638 4.981960 Vib (V=0) 1 0.281987D+01 0.450229 1.036692 Vib (V=0) 2 0.239860D+01 0.379958 0.874886 Vib (V=0) 3 0.181100D+01 0.257918 0.593877 Vib (V=0) 4 0.157918D+01 0.198433 0.456908 Vib (V=0) 5 0.155075D+01 0.190541 0.438737 Vib (V=0) 6 0.150303D+01 0.176968 0.407485 Vib (V=0) 7 0.140314D+01 0.147100 0.338710 Vib (V=0) 8 0.121634D+01 0.085057 0.195850 Vib (V=0) 9 0.112691D+01 0.051891 0.119483 Vib (V=0) 10 0.108952D+01 0.037235 0.085737 Vib (V=0) 11 0.107254D+01 0.030414 0.070031 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594077D+06 5.773843 13.294765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020403 -0.000017777 -0.000016968 2 1 0.000000056 -0.000000359 -0.000000467 3 6 0.000024584 0.000011055 0.000015121 4 1 -0.000001093 0.000000582 -0.000000180 5 6 0.000009633 -0.000001929 0.000005346 6 1 0.000000093 -0.000000143 0.000000518 7 6 -0.000001221 0.000009131 -0.000011482 8 1 -0.000000800 -0.000000438 0.000000210 9 6 0.000000033 0.000000698 0.000000557 10 1 0.000000446 0.000000155 0.000000168 11 1 -0.000000188 -0.000000068 -0.000000433 12 6 -0.000000524 0.000000351 0.000000946 13 1 0.000000015 0.000000169 -0.000000743 14 1 -0.000000141 -0.000000315 0.000000964 15 6 -0.000003227 0.000004980 0.000002949 16 1 -0.000001728 0.000000228 0.000000274 17 6 -0.000011864 -0.000002253 0.000009012 18 1 0.000004044 -0.000001141 -0.000000759 19 8 0.000000921 -0.000002570 -0.000005172 20 8 0.000001403 -0.000000120 -0.000001495 21 6 -0.000000092 -0.000000137 0.000001292 22 1 0.000000407 -0.000000122 0.000000249 23 1 -0.000000354 0.000000022 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024584 RMS 0.000006206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025263 RMS 0.000002447 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09984 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15256 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29314 Eigenvalues --- 0.30181 0.32430 0.32622 0.34100 0.40547 Eigenvalues --- 0.48185 0.48690 0.58001 Eigenvectors required to have negative eigenvalues: R11 R6 R20 R3 R8 1 0.57757 0.57738 -0.16469 0.16174 -0.14561 R2 D77 D79 D82 D86 1 -0.14554 -0.14386 0.14384 0.11833 -0.11828 Angle between quadratic step and forces= 84.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R2 2.62791 0.00003 0.00000 0.00006 0.00006 2.62797 R3 2.65757 -0.00001 0.00000 0.00000 0.00000 2.65757 R4 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R5 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R6 4.05280 -0.00001 0.00000 -0.00031 -0.00031 4.05249 R7 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R8 2.62803 -0.00001 0.00000 -0.00006 -0.00006 2.62797 R9 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R10 2.84865 0.00000 0.00000 -0.00001 -0.00001 2.84863 R11 4.05208 -0.00001 0.00000 0.00041 0.00041 4.05249 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R15 4.29232 0.00000 0.00000 -0.00039 -0.00039 4.29193 R16 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 4.29186 0.00000 0.00000 0.00008 0.00008 4.29193 R19 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R20 2.64727 0.00000 0.00000 -0.00003 -0.00003 2.64724 R21 2.66905 0.00000 0.00000 -0.00003 -0.00003 2.66901 R22 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R23 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R24 2.74460 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A2 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A3 2.05851 0.00000 0.00000 -0.00002 -0.00002 2.05849 A4 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A5 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A6 1.66897 0.00000 0.00000 0.00005 0.00005 1.66902 A7 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A8 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A9 1.69704 0.00000 0.00000 0.00007 0.00007 1.69711 A10 2.09700 0.00000 0.00000 -0.00002 -0.00002 2.09698 A11 2.05847 0.00000 0.00000 0.00002 0.00002 2.05849 A12 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A13 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A14 2.09760 0.00000 0.00000 0.00005 0.00005 2.09765 A15 1.66912 0.00000 0.00000 -0.00010 -0.00010 1.66902 A16 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A17 1.71088 0.00000 0.00000 0.00002 0.00002 1.71090 A18 1.69719 0.00000 0.00000 -0.00008 -0.00008 1.69711 A19 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A20 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A21 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A22 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A23 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A24 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A25 2.14652 0.00000 0.00000 0.00008 0.00008 2.14660 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A28 1.91818 0.00000 0.00000 0.00002 0.00002 1.91820 A29 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A30 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A31 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A32 2.14673 0.00000 0.00000 -0.00013 -0.00013 2.14660 A33 1.53307 0.00000 0.00000 -0.00018 -0.00018 1.53290 A34 1.88096 0.00000 0.00000 -0.00006 -0.00006 1.88089 A35 1.79126 0.00000 0.00000 -0.00001 -0.00001 1.79125 A36 2.30110 0.00000 0.00000 0.00008 0.00008 2.30118 A37 1.94092 0.00000 0.00000 0.00004 0.00004 1.94096 A38 1.90595 0.00000 0.00000 0.00003 0.00003 1.90598 A39 1.88082 0.00000 0.00000 0.00007 0.00007 1.88089 A40 1.53278 0.00000 0.00000 0.00011 0.00011 1.53290 A41 1.79117 0.00000 0.00000 0.00008 0.00008 1.79125 A42 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A43 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A44 1.94102 0.00000 0.00000 -0.00006 -0.00006 1.94096 A45 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A46 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A47 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A48 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A49 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07241 0.00000 0.00000 0.00004 0.00004 1.07246 A54 1.81204 0.00000 0.00000 0.00009 0.00009 1.81213 A55 1.81205 0.00000 0.00000 0.00008 0.00008 1.81213 D1 -0.01399 0.00000 0.00000 0.00011 0.00011 -0.01389 D2 2.69903 0.00000 0.00000 -0.00002 -0.00002 2.69900 D3 -1.80827 0.00000 0.00000 0.00008 0.00008 -1.80818 D4 2.95419 0.00000 0.00000 0.00008 0.00008 2.95427 D5 -0.61597 0.00000 0.00000 -0.00005 -0.00005 -0.61602 D6 1.15992 0.00000 0.00000 0.00006 0.00006 1.15998 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.96995 0.00000 0.00000 0.00002 0.00002 2.96997 D9 -2.97001 0.00000 0.00000 0.00003 0.00003 -2.96997 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 0.58671 0.00000 0.00000 0.00012 0.00012 0.58683 D12 -1.52851 0.00000 0.00000 0.00013 0.00013 -1.52837 D13 2.74948 0.00000 0.00000 0.00013 0.00013 2.74961 D14 -2.95953 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D15 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D16 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D17 -1.17335 0.00000 0.00000 0.00003 0.00003 -1.17332 D18 2.99462 0.00000 0.00000 0.00004 0.00004 2.99466 D19 0.98941 0.00000 0.00000 0.00004 0.00004 0.98945 D20 -1.01693 0.00000 0.00000 0.00005 0.00005 -1.01688 D21 1.31386 0.00000 0.00000 0.00005 0.00005 1.31391 D22 -3.02754 0.00000 0.00000 0.00002 0.00002 -3.02752 D23 3.13475 0.00000 0.00000 0.00007 0.00007 3.13482 D24 -0.81765 0.00000 0.00000 0.00007 0.00007 -0.81757 D25 1.12414 0.00000 0.00000 0.00004 0.00004 1.12418 D26 1.10285 0.00000 0.00000 0.00004 0.00004 1.10290 D27 -2.84954 0.00000 0.00000 0.00005 0.00005 -2.84949 D28 -0.90775 0.00000 0.00000 0.00001 0.00001 -0.90774 D29 -2.95433 0.00000 0.00000 0.00006 0.00006 -2.95427 D30 0.61614 0.00000 0.00000 -0.00012 -0.00012 0.61602 D31 -1.16000 0.00000 0.00000 0.00003 0.00003 -1.15998 D32 0.01381 0.00000 0.00000 0.00008 0.00008 0.01389 D33 -2.69890 0.00000 0.00000 -0.00010 -0.00010 -2.69900 D34 1.80814 0.00000 0.00000 0.00005 0.00005 1.80818 D35 1.52818 0.00000 0.00000 0.00019 0.00019 1.52837 D36 -2.74979 0.00000 0.00000 0.00018 0.00018 -2.74961 D37 -0.58702 0.00000 0.00000 0.00019 0.00019 -0.58683 D38 -1.20847 0.00000 0.00000 0.00003 0.00003 -1.20844 D39 0.79675 0.00000 0.00000 0.00002 0.00002 0.79676 D40 2.95952 0.00000 0.00000 0.00002 0.00002 2.95954 D41 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D42 -0.98948 0.00000 0.00000 0.00003 0.00003 -0.98945 D43 1.17329 0.00000 0.00000 0.00003 0.00003 1.17332 D44 -1.31398 0.00000 0.00000 0.00007 0.00007 -1.31391 D45 1.01681 0.00000 0.00000 0.00007 0.00007 1.01688 D46 3.02745 0.00000 0.00000 0.00008 0.00008 3.02752 D47 0.81751 0.00000 0.00000 0.00007 0.00007 0.81757 D48 -3.13488 0.00000 0.00000 0.00006 0.00006 -3.13482 D49 -1.12425 0.00000 0.00000 0.00007 0.00007 -1.12418 D50 2.84944 0.00000 0.00000 0.00005 0.00005 2.84949 D51 -1.10295 0.00000 0.00000 0.00005 0.00005 -1.10290 D52 0.90768 0.00000 0.00000 0.00006 0.00006 0.90774 D53 1.72166 0.00000 0.00000 0.00012 0.00012 1.72178 D54 -2.53239 0.00000 0.00000 0.00012 0.00012 -2.53227 D55 -0.46347 0.00000 0.00000 0.00011 0.00011 -0.46336 D56 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D57 2.09912 0.00000 0.00000 -0.00021 -0.00021 2.09891 D58 -2.15596 0.00000 0.00000 -0.00021 -0.00021 -2.15617 D59 -2.09871 0.00000 0.00000 -0.00020 -0.00020 -2.09891 D60 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D61 2.02832 0.00000 0.00000 -0.00022 -0.00022 2.02810 D62 2.15636 0.00000 0.00000 -0.00019 -0.00019 2.15617 D63 -2.02789 0.00000 0.00000 -0.00021 -0.00021 -2.02810 D64 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D65 0.50836 0.00000 0.00000 -0.00004 -0.00004 0.50833 D66 -1.20919 0.00000 0.00000 -0.00009 -0.00009 -1.20927 D67 -1.72189 0.00000 0.00000 0.00010 0.00010 -1.72178 D68 0.46325 0.00000 0.00000 0.00011 0.00011 0.46336 D69 2.53216 0.00000 0.00000 0.00011 0.00011 2.53227 D70 -0.50828 0.00000 0.00000 -0.00005 -0.00005 -0.50833 D71 1.20925 0.00000 0.00000 0.00002 0.00002 1.20927 D72 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D73 -1.80628 0.00000 0.00000 -0.00026 -0.00026 -1.80654 D74 1.93342 0.00000 0.00000 0.00005 0.00005 1.93347 D75 1.80688 0.00000 0.00000 -0.00034 -0.00034 1.80654 D76 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D77 -2.54295 0.00000 0.00000 -0.00023 -0.00023 -2.54318 D78 -1.93343 0.00000 0.00000 -0.00004 -0.00004 -1.93347 D79 2.54341 0.00000 0.00000 -0.00024 -0.00024 2.54318 D80 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D81 -1.95630 0.00000 0.00000 0.00009 0.00009 -1.95621 D82 2.71057 0.00000 0.00000 0.00028 0.00028 2.71085 D83 0.03614 0.00000 0.00000 0.00003 0.00003 0.03617 D84 1.95626 0.00000 0.00000 -0.00004 -0.00004 1.95621 D85 -0.03602 0.00000 0.00000 -0.00015 -0.00015 -0.03617 D86 -2.71095 0.00000 0.00000 0.00010 0.00010 -2.71085 D87 0.05706 0.00000 0.00000 0.00016 0.00016 0.05722 D88 2.08551 0.00000 0.00000 0.00015 0.00015 2.08566 D89 -1.98697 0.00000 0.00000 0.00017 0.00017 -1.98680 D90 -0.05711 0.00000 0.00000 -0.00011 -0.00011 -0.05722 D91 -2.08555 0.00000 0.00000 -0.00011 -0.00011 -2.08566 D92 1.98691 0.00000 0.00000 -0.00011 -0.00011 1.98680 D93 1.56451 0.00000 0.00000 -0.00001 -0.00001 1.56449 D94 0.45646 0.00000 0.00000 -0.00009 -0.00009 0.45637 D95 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D96 -1.56442 0.00000 0.00000 -0.00008 -0.00008 -1.56449 D97 -2.58754 0.00000 0.00000 0.00000 0.00000 -2.58753 D98 2.58760 0.00000 0.00000 -0.00007 -0.00007 2.58753 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.428336D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4063 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0853 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3907 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1443 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,23) 2.2714 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1543 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1475 -DE/DX = 0.0 ! ! A3 A(3,1,5) 117.9441 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.6871 -DE/DX = 0.0 ! ! A5 A(1,3,12) 120.1881 -DE/DX = 0.0 ! ! A6 A(1,3,17) 95.6251 -DE/DX = 0.0 ! ! A7 A(4,3,12) 114.8021 -DE/DX = 0.0 ! ! A8 A(4,3,17) 98.0274 -DE/DX = 0.0 ! ! A9 A(12,3,17) 97.233 -DE/DX = 0.0 ! ! A10 A(1,5,6) 120.1494 -DE/DX = 0.0 ! ! A11 A(1,5,7) 117.9416 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.1545 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.6849 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.1834 -DE/DX = 0.0 ! ! A15 A(5,7,15) 95.6333 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.8026 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.026 -DE/DX = 0.0 ! ! A18 A(9,7,15) 97.2419 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.9307 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9052 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.807 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7654 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5658 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5896 -DE/DX = 0.0 ! ! A25 A(9,11,23) 122.9863 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8076 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.9319 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.9037 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.5655 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.5899 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7648 -DE/DX = 0.0 ! ! A32 A(12,14,23) 122.9985 -DE/DX = 0.0 ! ! A33 A(7,15,16) 87.8386 -DE/DX = 0.0 ! ! A34 A(7,15,17) 107.7708 -DE/DX = 0.0 ! ! A35 A(7,15,20) 102.6317 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8433 -DE/DX = 0.0 ! ! A37 A(16,15,20) 111.2066 -DE/DX = 0.0 ! ! A38 A(17,15,20) 109.2029 -DE/DX = 0.0 ! ! A39 A(3,17,15) 107.7633 -DE/DX = 0.0 ! ! A40 A(3,17,18) 87.8219 -DE/DX = 0.0 ! ! A41 A(3,17,19) 102.6267 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.8508 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.2065 -DE/DX = 0.0 ! ! A44 A(18,17,19) 111.2123 -DE/DX = 0.0 ! ! A45 A(17,19,21) 107.4019 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.4028 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6734 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2055 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7395 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2061 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7404 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8996 -DE/DX = 0.0 ! ! A53 A(11,23,14) 61.4448 -DE/DX = 0.0 ! ! A54 A(11,23,21) 103.822 -DE/DX = 0.0 ! ! A55 A(14,23,21) 103.8228 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8018 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 154.6427 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -103.6061 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.2629 -DE/DX = 0.0 ! ! D5 D(5,1,3,12) -35.2926 -DE/DX = 0.0 ! ! D6 D(5,1,3,17) 66.4585 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 170.1656 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -170.1688 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.003 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) 33.6159 -DE/DX = 0.0 ! ! D12 D(1,3,12,13) -87.577 -DE/DX = 0.0 ! ! D13 D(1,3,12,14) 157.5334 -DE/DX = 0.0 ! ! D14 D(4,3,12,9) -169.5686 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) 69.2384 -DE/DX = 0.0 ! ! D16 D(4,3,12,14) -45.6511 -DE/DX = 0.0 ! ! D17 D(17,3,12,9) -67.2282 -DE/DX = 0.0 ! ! D18 D(17,3,12,13) 171.5788 -DE/DX = 0.0 ! ! D19 D(17,3,12,14) 56.6893 -DE/DX = 0.0 ! ! D20 D(1,3,17,15) -58.266 -DE/DX = 0.0 ! ! D21 D(1,3,17,18) 75.2784 -DE/DX = 0.0 ! ! D22 D(1,3,17,19) -173.4653 -DE/DX = 0.0 ! ! D23 D(4,3,17,15) 179.608 -DE/DX = 0.0 ! ! D24 D(4,3,17,18) -46.8477 -DE/DX = 0.0 ! ! D25 D(4,3,17,19) 64.4086 -DE/DX = 0.0 ! ! D26 D(12,3,17,15) 63.1889 -DE/DX = 0.0 ! ! D27 D(12,3,17,18) -163.2667 -DE/DX = 0.0 ! ! D28 D(12,3,17,19) -52.0104 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -169.2707 -DE/DX = 0.0 ! ! D30 D(1,5,7,9) 35.3022 -DE/DX = 0.0 ! ! D31 D(1,5,7,15) -66.4633 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.7913 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -154.6357 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 103.5987 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 87.5583 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -157.5514 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -33.6337 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.2402 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.6501 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.5679 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -171.5835 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -56.6932 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 67.2245 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -75.2857 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 58.2592 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) 173.4598 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 46.8396 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.6154 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) -64.4148 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 163.2608 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -63.1942 -DE/DX = 0.0 ! ! D52 D(9,7,15,20) 52.0064 -DE/DX = 0.0 ! ! D53 D(7,9,11,23) 98.6441 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -145.0954 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -26.5547 -DE/DX = 0.0 ! ! D56 D(7,9,12,3) 0.0108 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) 120.2708 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) -123.5276 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -120.2473 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0127 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.2143 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 123.5504 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.1896 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D65 D(9,11,23,14) 29.1271 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -69.2812 -DE/DX = 0.0 ! ! D67 D(3,12,14,23) -98.6568 -DE/DX = 0.0 ! ! D68 D(9,12,14,23) 26.542 -DE/DX = 0.0 ! ! D69 D(13,12,14,23) 145.0822 -DE/DX = 0.0 ! ! D70 D(12,14,23,11) -29.1223 -DE/DX = 0.0 ! ! D71 D(12,14,23,21) 69.2849 -DE/DX = 0.0 ! ! D72 D(7,15,17,3) 0.0035 -DE/DX = 0.0 ! ! D73 D(7,15,17,18) -103.492 -DE/DX = 0.0 ! ! D74 D(7,15,17,19) 110.7768 -DE/DX = 0.0 ! ! D75 D(16,15,17,3) 103.5266 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0311 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) -145.7001 -DE/DX = 0.0 ! ! D78 D(20,15,17,3) -110.7776 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) 145.7269 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) -0.0044 -DE/DX = 0.0 ! ! D81 D(7,15,20,21) -112.0878 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) 155.3045 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) 2.0709 -DE/DX = 0.0 ! ! D84 D(3,17,19,21) 112.0852 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) -2.0639 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) -155.326 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) 3.2694 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 119.4908 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -113.8447 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) -3.272 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -119.493 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 113.8415 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) 89.6397 -DE/DX = 0.0 ! ! D94 D(19,21,23,14) 26.153 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) -26.1479 -DE/DX = 0.0 ! ! D96 D(20,21,23,14) -89.6345 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.2549 -DE/DX = 0.0 ! ! 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FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 24 14:38:38 2017.