Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039011/Gau-118303.inp" -scrdir="/home/scan-user-1/run/10039011/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 118304. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363964.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 O 1.69694 -1.16517 -0.19982 C 0.6281 0.70122 -0.99555 H 0.36893 1.41781 -1.75163 C 0.62813 -0.69964 -0.997 H 0.36735 -1.41516 -1.75341 O 1.69745 1.16487 -0.19766 C 2.36118 -0.00076 0.35911 H 2.21821 -0.00177 1.44732 H 3.40314 -0.00069 0.01219 C -2.0238 -0.70212 -0.70288 H -2.61875 -1.24645 -1.42934 C -1.09495 -1.3548 0.1003 H -0.93572 -2.42856 0.00643 C -2.02297 0.7042 -0.70209 H -2.61735 1.25013 -1.42778 C -1.09291 1.35473 0.10165 H -0.93305 2.42859 0.00959 C -0.70328 -0.77154 1.43394 H 0.28817 -1.16186 1.74002 H -1.42167 -1.14368 2.19408 C -0.70292 0.76943 1.435 H 0.28831 1.15885 1.74284 H -1.42213 1.14083 2.19471 Add virtual bond connecting atoms C12 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4123 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0735 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1431 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1453 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.2708 calculate D2E/DX2 analytically ! ! R13 R(8,22) 2.2713 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3908 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.4015 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.8224 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.194 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 87.8884 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.1973 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 107.7872 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 102.6309 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.2117 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.2175 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 102.6191 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 131.8613 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 107.7489 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 87.807 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.4032 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.6732 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.7378 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.2044 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7419 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.2075 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8998 calculate D2E/DX2 analytically ! ! A21 A(7,8,19) 103.8266 calculate D2E/DX2 analytically ! ! A22 A(7,8,22) 103.84 calculate D2E/DX2 analytically ! ! A23 A(19,8,22) 61.4519 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.1529 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.1474 calculate D2E/DX2 analytically ! ! A26 A(12,10,14) 117.945 calculate D2E/DX2 analytically ! ! A27 A(4,12,10) 95.608 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 98.0197 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 97.2193 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.6902 calculate D2E/DX2 analytically ! ! A31 A(10,12,18) 120.1951 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 114.8079 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 120.1528 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 117.9351 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1557 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.6543 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 98.0163 calculate D2E/DX2 analytically ! ! A38 A(2,16,21) 97.2779 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6827 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.1693 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 114.7993 calculate D2E/DX2 analytically ! ! A42 A(12,18,19) 109.9023 calculate D2E/DX2 analytically ! ! A43 A(12,18,20) 107.9355 calculate D2E/DX2 analytically ! ! A44 A(12,18,21) 112.8054 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7636 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5902 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5667 calculate D2E/DX2 analytically ! ! A48 A(8,19,18) 123.0018 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.8052 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.9099 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.9264 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5904 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5652 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7665 calculate D2E/DX2 analytically ! ! A55 A(8,22,21) 122.9632 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 2.0537 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 155.3518 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -112.0776 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -3.2712 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 113.8436 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -119.4935 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 145.6371 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) -0.1378 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -103.603 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) 0.023 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -145.7519 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 110.7829 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -110.7626 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 103.4625 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) -0.0028 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -155.2566 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -2.0903 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 112.0842 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 75.2835 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -46.8424 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -163.2661 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -58.2633 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) 179.6108 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 63.1871 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.4638 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 64.4103 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -52.0134 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.4616 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.4146 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 52.0057 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 58.2655 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) -179.6107 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -63.1903 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -75.2805 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 46.8433 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 163.2636 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 3.2849 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -113.8272 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 119.5052 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,19) -26.1474 calculate D2E/DX2 analytically ! ! D41 D(1,7,8,22) -89.6448 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,19) 89.6397 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,22) 26.1423 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,19) -148.2502 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,22) 148.2524 calculate D2E/DX2 analytically ! ! D46 D(7,8,19,18) -69.3092 calculate D2E/DX2 analytically ! ! D47 D(22,8,19,18) 29.1179 calculate D2E/DX2 analytically ! ! D48 D(7,8,22,21) 69.2459 calculate D2E/DX2 analytically ! ! D49 D(19,8,22,21) -29.1589 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,4) 103.6179 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) 0.8326 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,18) -154.6561 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,4) -66.4428 calculate D2E/DX2 analytically ! ! D54 D(14,10,12,13) -169.228 calculate D2E/DX2 analytically ! ! D55 D(14,10,12,18) 35.2832 calculate D2E/DX2 analytically ! ! D56 D(11,10,14,15) 0.0096 calculate D2E/DX2 analytically ! ! D57 D(11,10,14,16) -170.1448 calculate D2E/DX2 analytically ! ! D58 D(12,10,14,15) 170.1741 calculate D2E/DX2 analytically ! ! D59 D(12,10,14,16) 0.0198 calculate D2E/DX2 analytically ! ! D60 D(4,12,18,19) -56.6845 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,20) -171.5738 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,21) 67.2308 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,19) -157.5017 calculate D2E/DX2 analytically ! ! D64 D(10,12,18,20) 87.609 calculate D2E/DX2 analytically ! ! D65 D(10,12,18,21) -33.5864 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,19) 45.6417 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,20) -69.2476 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,21) 169.557 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,2) 66.4762 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,17) 169.2847 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,21) -35.3417 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) -103.5745 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.7659 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 154.6077 calculate D2E/DX2 analytically ! ! D75 D(2,16,21,18) -67.2097 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 56.7114 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) 171.6032 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 33.6922 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.6132 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -87.495 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -169.5594 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -45.6383 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 69.2535 calculate D2E/DX2 analytically ! ! D84 D(12,18,19,8) 98.6848 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) -145.0515 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -26.5105 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,16) -0.0618 calculate D2E/DX2 analytically ! ! D88 D(12,18,21,22) -123.6069 calculate D2E/DX2 analytically ! ! D89 D(12,18,21,23) 120.1894 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.4734 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0717 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.2755 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -120.3257 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.1292 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0745 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,8) -98.5916 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,8) 26.6089 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,8) 145.1499 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293255 0.000000 3 H 3.292949 1.073466 0.000000 4 C 1.412285 1.400867 2.262802 0.000000 5 H 2.060080 2.263059 2.832976 1.073376 0.000000 6 O 2.330047 1.412480 2.060038 2.293208 3.293343 7 C 1.452406 2.308991 3.230576 2.308880 3.230888 8 H 2.082863 2.998375 3.958324 2.998344 3.958288 9 H 2.076560 3.034642 3.785451 3.034414 3.786042 10 C 3.783036 3.014562 3.364388 2.668190 2.707329 11 H 4.488143 3.810987 4.016014 3.320861 3.008361 12 C 2.814370 2.897763 3.641424 2.145299 2.361825 13 H 2.927379 3.639369 4.425768 2.538037 2.412881 14 C 4.193389 2.667264 2.707757 3.014310 3.363120 15 H 5.094563 3.319795 3.008458 3.810550 4.014748 16 C 3.771474 2.143078 2.361268 2.896452 3.639490 17 H 4.458231 2.535998 2.412195 3.638178 4.424210 18 C 2.930042 3.137515 4.011324 2.772591 3.423403 19 H 2.397414 3.327148 4.341979 2.796506 3.503492 20 H 3.931527 4.216504 5.033492 3.818610 4.342456 21 C 3.489211 2.771966 3.424007 3.137584 4.010464 22 H 3.340549 2.797078 3.504976 3.328091 4.342300 23 H 4.558515 3.817655 4.342607 4.216390 5.032200 6 7 8 9 10 6 O 0.000000 7 C 1.452320 0.000000 8 H 2.082839 1.097568 0.000000 9 H 2.076523 1.098190 1.861090 0.000000 10 C 4.193874 4.565937 4.807128 5.518603 0.000000 11 H 5.095199 5.435989 5.763726 6.316092 1.085360 12 C 3.772936 3.720924 3.823897 4.698319 1.390631 13 H 4.459592 4.109517 4.232340 4.971946 2.160472 14 C 3.782616 4.565510 4.806865 5.518125 1.406314 15 H 4.487528 5.435385 5.763335 6.315400 2.165417 16 C 2.812780 3.719458 3.822880 4.696764 2.396754 17 H 2.925655 4.108026 4.231333 4.970305 3.390970 18 C 3.489311 3.337703 3.021222 4.413412 2.512889 19 H 3.339807 2.748165 2.270791 3.746555 3.394751 20 H 4.558367 4.356986 3.887196 5.417176 2.991638 21 C 2.929795 3.337577 3.021235 4.413289 2.912161 22 H 2.398176 2.748857 2.271318 3.747242 3.845857 23 H 3.931391 4.357311 3.887958 5.417537 3.486334 11 12 13 14 15 11 H 0.000000 12 C 2.161825 0.000000 13 H 2.508264 1.089550 0.000000 14 C 2.165382 2.396772 3.390909 0.000000 15 H 2.496582 3.382064 4.291567 1.085332 0.000000 16 C 3.382047 2.709527 3.787743 1.390754 2.161943 17 H 4.291623 3.787941 4.857150 2.160542 2.508314 18 C 3.477492 1.507381 2.199435 2.912391 3.992523 19 H 4.301414 2.153818 2.471388 3.845442 4.928959 20 H 3.817421 2.129602 2.583184 3.487691 4.503086 21 C 3.992316 2.539179 3.510281 2.512754 3.477296 22 H 4.929422 3.306026 4.169277 3.395057 4.301626 23 H 4.501643 3.274415 4.214939 2.990507 3.816141 16 17 18 19 20 16 C 0.000000 17 H 1.089596 0.000000 18 C 2.539255 3.510332 0.000000 19 H 3.305271 4.168585 1.108604 0.000000 20 H 3.275416 4.215670 1.110127 1.769199 0.000000 21 C 1.507475 2.199454 1.540964 2.192064 2.180085 22 H 2.153981 2.471463 2.192049 2.320712 2.903326 23 H 2.129567 2.583084 2.180068 2.904183 2.284511 21 22 23 21 C 0.000000 22 H 1.108582 0.000000 23 H 1.110130 1.769219 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 8 0 1.696935 -1.165172 -0.199824 2 6 0 0.628100 0.701224 -0.995547 3 1 0 0.368927 1.417814 -1.751627 4 6 0 0.628129 -0.699642 -0.996997 5 1 0 0.367347 -1.415161 -1.753411 6 8 0 1.697448 1.164874 -0.197661 7 6 0 2.361181 -0.000759 0.359107 8 1 0 2.218207 -0.001771 1.447322 9 1 0 3.403137 -0.000688 0.012193 10 6 0 -2.023800 -0.702115 -0.702882 11 1 0 -2.618746 -1.246451 -1.429342 12 6 0 -1.094954 -1.354799 0.100301 13 1 0 -0.935720 -2.428555 0.006431 14 6 0 -2.022970 0.704199 -0.702090 15 1 0 -2.617346 1.250130 -1.427778 16 6 0 -1.092910 1.354727 0.101651 17 1 0 -0.933050 2.428593 0.009585 18 6 0 -0.703276 -0.771539 1.433940 19 1 0 0.288174 -1.161856 1.740015 20 1 0 -1.421669 -1.143679 2.194075 21 6 0 -0.702917 0.769425 1.434996 22 1 0 0.288310 1.158854 1.742840 23 1 0 -1.422134 1.140832 2.194715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000451 1.0979208 1.0233024 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.206742268806 -2.201856316814 -0.377612911323 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 C2 Shell 2 SP 6 bf 5 - 8 1.186937109148 1.325121134228 -1.881311458961 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 H3 Shell 3 S 6 bf 9 - 9 0.697171222383 2.679280021506 -3.310095593513 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 C4 Shell 4 SP 6 bf 10 - 13 1.186991707362 -1.322131954647 -1.884051561854 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 H5 Shell 5 S 6 bf 14 - 14 0.694185042859 -2.674266869576 -3.313466864934 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 O6 Shell 6 SP 6 bf 15 - 18 3.207712037364 2.201292500137 -0.373525433698 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 C7 Shell 7 SP 6 bf 19 - 22 4.461985463108 -0.001434737899 0.678613605857 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 23 - 23 4.191803758838 -0.003347119940 2.735041929555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.430996945635 -0.001300718961 0.023041154193 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 C10 Shell 10 SP 6 bf 25 - 28 -3.824427826855 -1.326804861484 -1.328254760280 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 H11 Shell 11 S 6 bf 29 - 29 -4.948712909919 -2.355450739182 -2.701065206776 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 30 - 33 -2.069163362203 -2.560199007959 0.189541144309 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 34 - 34 -1.768254867404 -4.589303804673 0.012152552215 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 C14 Shell 14 SP 6 bf 35 - 38 -3.822859149528 1.330743455238 -1.326758097183 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 H15 Shell 15 S 6 bf 39 - 39 -4.946066930048 2.362403619180 -2.698109675104 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 C16 Shell 16 SP 6 bf 40 - 43 -2.065300367717 2.560063081676 0.192092274589 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.763208591852 4.589375701832 0.018112748438 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 C18 Shell 18 SP 6 bf 45 - 48 -1.328999125055 -1.457997400687 2.709753614445 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 H19 Shell 19 S 6 bf 49 - 49 0.544569792599 -2.195589779965 3.288151540568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -2.686565204988 -2.161239979243 4.146200588466 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 C21 Shell 21 SP 6 bf 51 - 54 -1.328320489143 1.454002539897 2.711749165241 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 0.544827133046 2.189916553865 3.293490016893 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 -2.687443595214 2.155860158389 4.147410013191 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 383.3720670452 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) = -0.543301862166E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-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=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-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=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-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 -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78357 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64638 -0.62451 -0.59964 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46326 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30821 -0.30190 Alpha virt. eigenvalues -- 0.01159 0.01460 0.05899 0.07901 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19412 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94749 1 1 O 1S 0.47148 -0.14737 -0.62405 -0.04703 0.05148 2 1PX -0.05741 -0.03523 0.05471 -0.16510 0.14839 3 1PY 0.21086 -0.05213 -0.08848 -0.04758 0.05348 4 1PZ -0.03205 -0.00507 0.03461 -0.15671 0.10285 5 2 C 1S 0.29177 0.07926 0.15751 0.36402 -0.22109 6 1PX 0.13040 -0.09776 0.11564 -0.00273 -0.01684 7 1PY -0.07021 -0.01750 0.11088 -0.07817 0.04135 8 1PZ 0.10465 -0.00685 0.08476 -0.04923 0.00422 9 3 H 1S 0.07243 0.05052 0.06544 0.16189 -0.08385 10 4 C 1S 0.29189 0.07890 -0.15743 0.36385 -0.22012 11 1PX 0.13051 -0.09785 -0.11546 -0.00269 -0.01737 12 1PY 0.06991 0.01777 0.11121 0.07838 -0.04205 13 1PZ 0.10491 -0.00698 -0.08458 -0.04903 0.00415 14 5 H 1S 0.07243 0.05042 -0.06545 0.16172 -0.08298 15 6 O 1S 0.47108 -0.14656 0.62443 -0.04712 0.05253 16 1PX -0.05743 -0.03534 -0.05464 -0.16517 0.14902 17 1PY -0.21072 0.05205 -0.08867 0.04798 -0.05401 18 1PZ -0.03236 -0.00506 -0.03467 -0.15664 0.10303 19 7 C 1S 0.33186 -0.11913 0.00031 -0.34956 0.29622 20 1PX -0.15155 0.02326 -0.00003 -0.02436 0.03454 21 1PY 0.00009 0.00010 0.25060 0.00001 0.00038 22 1PZ -0.11792 0.04123 0.00016 -0.04428 0.00186 23 8 H 1S 0.10829 -0.02763 0.00010 -0.18247 0.12004 24 9 H 1S 0.10119 -0.04739 0.00011 -0.15739 0.14581 25 10 C 1S 0.05040 0.35474 -0.01528 0.14065 0.38612 26 1PX 0.02397 0.08930 -0.00896 0.01431 -0.01119 27 1PY 0.00885 0.06363 0.01129 0.03214 0.09402 28 1PZ 0.01354 0.07424 -0.00405 -0.03800 -0.02263 29 11 H 1S 0.01266 0.10626 -0.00641 0.06563 0.16521 30 12 C 1S 0.07569 0.34936 -0.04579 -0.01467 0.04650 31 1PX 0.01825 -0.03880 -0.01511 -0.02027 -0.12759 32 1PY 0.02593 0.10885 0.00242 -0.00157 0.03219 33 1PZ 0.00113 0.00655 0.00276 -0.13297 -0.13714 34 13 H 1S 0.02719 0.11182 -0.02577 -0.00015 0.00075 35 14 C 1S 0.05041 0.35476 0.01477 0.14112 0.38315 36 1PX 0.02397 0.08928 0.00888 0.01448 -0.01227 37 1PY -0.00888 -0.06380 0.01138 -0.03178 -0.09609 38 1PZ 0.01353 0.07417 0.00397 -0.03791 -0.02351 39 15 H 1S 0.01266 0.10626 0.00626 0.06583 0.16384 40 16 C 1S 0.07578 0.34951 0.04542 -0.01361 0.04093 41 1PX 0.01827 -0.03896 0.01525 -0.02017 -0.12722 42 1PY -0.02595 -0.10878 0.00257 0.00178 -0.03208 43 1PZ 0.00108 0.00645 -0.00277 -0.13303 -0.13707 44 17 H 1S 0.02723 0.11190 0.02568 0.00035 -0.00192 45 18 C 1S 0.08111 0.32362 -0.02521 -0.30819 -0.28229 46 1PX 0.01142 -0.03523 -0.00478 -0.00651 -0.03110 47 1PY 0.01310 0.05007 0.01499 -0.05609 -0.05089 48 1PZ -0.02366 -0.07927 0.01053 -0.03806 -0.04114 49 19 H 1S 0.04721 0.11253 -0.02058 -0.14390 -0.13365 50 20 H 1S 0.02516 0.12577 -0.00906 -0.14082 -0.12348 51 21 C 1S 0.08112 0.32370 0.02482 -0.30770 -0.28501 52 1PX 0.01142 -0.03522 0.00486 -0.00652 -0.03075 53 1PY -0.01307 -0.04989 0.01507 0.05644 0.04934 54 1PZ -0.02369 -0.07939 -0.01043 -0.03817 -0.04012 55 22 H 1S 0.04718 0.11256 0.02045 -0.14369 -0.13490 56 23 H 1S 0.02516 0.12584 0.00890 -0.14058 -0.12472 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78357 -0.76469 1 1 O 1S 0.09125 -0.37400 -0.10995 -0.04674 0.03734 2 1PX 0.05625 0.09081 -0.28285 -0.11641 0.01481 3 1PY 0.02263 0.16760 -0.06218 -0.02356 -0.03618 4 1PZ 0.02485 0.07031 -0.24520 -0.06979 0.03399 5 2 C 1S 0.08088 0.26145 -0.33681 -0.09361 -0.04232 6 1PX -0.05081 -0.11497 -0.02731 -0.02458 -0.06300 7 1PY 0.05938 -0.21522 -0.22909 -0.06334 0.08122 8 1PZ 0.00135 -0.11249 0.03594 -0.00904 0.03041 9 3 H 1S 0.07118 0.10571 -0.25173 -0.05403 0.01520 10 4 C 1S -0.08420 0.26140 0.33709 0.09354 -0.04164 11 1PX 0.05039 -0.11498 0.02715 0.02448 -0.06275 12 1PY 0.05869 0.21551 -0.22888 -0.06346 -0.08174 13 1PZ -0.00104 -0.11203 -0.03643 0.00887 0.03013 14 5 H 1S -0.07252 0.10567 0.25185 0.05406 0.01579 15 6 O 1S -0.09073 -0.37425 0.10960 0.04689 0.03751 16 1PX -0.05403 0.09068 0.28281 0.11643 0.01556 17 1PY 0.02192 -0.16770 -0.06287 -0.02364 0.03594 18 1PZ -0.02313 0.06988 0.24500 0.06974 0.03475 19 7 C 1S 0.00228 0.43115 0.00011 -0.00004 0.04225 20 1PX 0.00026 0.09797 0.00010 0.00001 0.02502 21 1PY -0.06687 -0.00023 0.27614 0.10151 0.00035 22 1PZ 0.00004 0.08086 0.00028 0.00009 0.01775 23 8 H 1S 0.00099 0.23109 0.00006 -0.00002 0.02120 24 9 H 1S 0.00111 0.23011 0.00007 -0.00003 0.03096 25 10 C 1S -0.23559 -0.07765 0.00992 -0.29723 -0.19345 26 1PX -0.07873 0.02542 0.00856 -0.01656 0.17498 27 1PY 0.17004 -0.01743 -0.00539 0.19941 -0.22360 28 1PZ -0.06391 -0.01096 -0.02748 0.01129 0.15024 29 11 H 1S -0.10817 -0.03512 0.01388 -0.19234 -0.13861 30 12 C 1S -0.45368 -0.02344 -0.05796 -0.06533 0.36555 31 1PX 0.03305 0.04072 0.02476 0.17617 0.02630 32 1PY 0.01898 0.00076 -0.00298 -0.00880 -0.13715 33 1PZ -0.00273 -0.01761 -0.11099 0.23801 -0.01603 34 13 H 1S -0.21778 -0.00836 -0.01308 -0.01930 0.25248 35 14 C 1S 0.23978 -0.07770 -0.00956 0.29763 -0.19322 36 1PX 0.07878 0.02544 -0.00885 0.01663 0.17525 37 1PY 0.16881 0.01737 -0.00584 0.19905 0.22336 38 1PZ 0.06387 -0.01099 0.02730 -0.01129 0.15050 39 15 H 1S 0.10996 -0.03514 -0.01369 0.19257 -0.13846 40 16 C 1S 0.45418 -0.02365 0.05717 0.06495 0.36567 41 1PX -0.03457 0.04077 -0.02503 -0.17618 0.02618 42 1PY 0.01871 -0.00086 -0.00346 -0.00848 0.13713 43 1PZ 0.00140 -0.01782 0.11113 -0.23798 -0.01585 44 17 H 1S 0.21778 -0.00850 0.01249 0.01902 0.25249 45 18 C 1S -0.23596 -0.02620 -0.17084 0.31605 -0.15474 46 1PX 0.02792 0.02641 0.01194 0.02752 -0.03892 47 1PY 0.13902 -0.00042 0.09415 -0.17129 -0.15139 48 1PZ 0.07878 -0.00226 -0.00701 0.03222 -0.19145 49 19 H 1S -0.10665 0.00710 -0.09152 0.19324 -0.08792 50 20 H 1S -0.11162 -0.02186 -0.10074 0.17614 -0.10280 51 21 C 1S 0.23305 -0.02654 0.17121 -0.31594 -0.15481 52 1PX -0.02809 0.02643 -0.01187 -0.02757 -0.03876 53 1PY 0.13967 0.00021 0.09384 -0.17133 0.15163 54 1PZ -0.07902 -0.00222 0.00747 -0.03232 -0.19128 55 22 H 1S 0.10530 0.00690 0.09170 -0.19320 -0.08804 56 23 H 1S 0.11037 -0.02206 0.10097 -0.17603 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64638 -0.62451 -0.59964 -0.57200 1 1 O 1S 0.14362 -0.00055 0.12571 0.02615 0.15296 2 1PX 0.11173 -0.23601 -0.02278 -0.12715 0.31873 3 1PY -0.27348 -0.06646 -0.21373 -0.04225 -0.00401 4 1PZ -0.09849 0.21814 0.10816 -0.11835 0.29483 5 2 C 1S 0.07132 0.01613 0.04094 0.03952 0.02088 6 1PX -0.05295 -0.09263 -0.14219 -0.10790 -0.25394 7 1PY 0.25493 0.06628 0.09481 0.02875 -0.18075 8 1PZ -0.25123 0.13374 -0.03145 -0.05764 -0.20214 9 3 H 1S 0.26672 0.00208 0.09412 0.08609 0.07087 10 4 C 1S 0.07131 0.01614 0.04089 -0.03971 0.02243 11 1PX -0.05315 -0.09263 -0.14238 0.10823 -0.25529 12 1PY -0.25446 -0.06656 -0.09480 0.02853 0.18019 13 1PZ -0.25165 0.13349 -0.03181 0.05803 -0.20382 14 5 H 1S 0.26667 0.00233 0.09436 -0.08645 0.07348 15 6 O 1S 0.14359 -0.00056 0.12570 -0.02656 0.15344 16 1PX 0.11178 -0.23589 -0.02287 0.12733 0.31669 17 1PY 0.27354 0.06610 0.21346 -0.04301 0.00410 18 1PZ -0.09804 0.21834 0.10835 0.11755 0.29345 19 7 C 1S 0.09885 0.01923 0.03063 0.00003 -0.14285 20 1PX 0.32122 -0.22111 0.05178 0.00036 -0.31595 21 1PY -0.00012 -0.00029 -0.00031 0.15655 -0.00101 22 1PZ 0.05318 0.41430 0.23586 -0.00046 -0.15178 23 8 H 1S 0.07015 0.30828 0.16752 -0.00043 -0.15707 24 9 H 1S 0.23989 -0.20482 0.00460 0.00035 -0.25924 25 10 C 1S 0.01433 0.02959 -0.03564 0.23071 -0.01896 26 1PX -0.06891 -0.07052 0.19174 -0.12904 0.05185 27 1PY -0.06254 -0.03261 0.19536 -0.13109 -0.06967 28 1PZ -0.11716 -0.16575 0.15871 -0.10419 -0.04342 29 11 H 1S 0.10097 0.12011 -0.21918 0.25451 0.01435 30 12 C 1S -0.02666 -0.01489 -0.05605 -0.22114 -0.00994 31 1PX 0.01822 0.11297 0.03103 -0.13852 -0.00540 32 1PY -0.12925 -0.12152 0.29066 0.17468 -0.02428 33 1PZ -0.03997 -0.06291 -0.01490 0.00396 -0.08107 34 13 H 1S 0.07859 0.08639 -0.20902 -0.24495 0.01393 35 14 C 1S 0.01419 0.02918 -0.03609 -0.23071 -0.01963 36 1PX -0.06883 -0.07034 0.19170 0.12878 0.05246 37 1PY 0.06268 0.03263 -0.19603 -0.13129 0.06930 38 1PZ -0.11708 -0.16554 0.15860 0.10400 -0.04251 39 15 H 1S 0.10086 0.11969 -0.21960 -0.25443 0.01328 40 16 C 1S -0.02665 -0.01447 -0.05566 0.22123 -0.00873 41 1PX 0.01845 0.11346 0.03105 0.13865 -0.00545 42 1PY 0.12943 0.12163 -0.29037 0.17462 0.02482 43 1PZ -0.03984 -0.06264 -0.01529 -0.00371 -0.08066 44 17 H 1S 0.07872 0.08669 -0.20863 0.24499 0.01475 45 18 C 1S 0.03708 -0.02619 -0.01660 0.16842 0.00888 46 1PX 0.01437 0.23287 0.02061 0.00303 0.01574 47 1PY -0.03144 -0.06333 0.14516 -0.06483 0.02035 48 1PZ 0.12961 0.02863 -0.14779 0.17460 0.08669 49 19 H 1S 0.05283 0.16736 -0.04662 0.12663 0.02246 50 20 H 1S 0.07545 -0.08103 -0.11851 0.17292 0.03396 51 21 C 1S 0.03708 -0.02646 -0.01688 -0.16833 0.00822 52 1PX 0.01440 0.23289 0.02051 -0.00291 0.01533 53 1PY 0.03127 0.06306 -0.14508 -0.06471 -0.02072 54 1PZ 0.12969 0.02851 -0.14822 -0.17460 0.08567 55 22 H 1S 0.05294 0.16710 -0.04697 -0.12671 0.02170 56 23 H 1S 0.07539 -0.08142 -0.11869 -0.17283 0.03324 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 1 1 O 1S 0.08336 0.00335 0.04443 -0.01859 -0.12827 2 1PX -0.27764 0.12085 0.04538 0.06807 0.01370 3 1PY -0.12351 0.01053 -0.06073 0.07817 0.28971 4 1PZ -0.15893 -0.06718 0.07983 -0.10131 -0.06202 5 2 C 1S 0.19189 -0.03185 0.03627 -0.03561 -0.06847 6 1PX -0.17433 -0.05651 -0.03749 -0.02173 0.08351 7 1PY 0.11797 -0.02001 -0.06582 -0.00097 0.37836 8 1PZ -0.25386 0.04576 -0.06060 0.03158 -0.18583 9 3 H 1S 0.31492 -0.03715 0.01953 -0.02012 0.23027 10 4 C 1S -0.19163 -0.03221 0.03609 0.03477 -0.06886 11 1PX 0.17248 -0.05616 -0.03747 0.02256 0.08290 12 1PY 0.11892 0.02011 0.06602 -0.00588 -0.37797 13 1PZ 0.25221 0.04603 -0.06031 -0.03413 -0.18574 14 5 H 1S -0.31427 -0.03750 0.01927 0.02323 0.22977 15 6 O 1S -0.08205 0.00318 0.04422 0.01693 -0.12846 16 1PX 0.27986 0.12120 0.04560 -0.06761 0.01476 17 1PY -0.12351 -0.01074 0.06017 0.07410 -0.29049 18 1PZ 0.16135 -0.06695 0.08005 0.10094 -0.06423 19 7 C 1S -0.00054 -0.04244 -0.00936 0.00039 0.06153 20 1PX -0.00137 0.16945 -0.03571 -0.00248 -0.35316 21 1PY 0.33312 0.00053 0.00016 -0.03265 0.00033 22 1PZ 0.00029 -0.31617 0.06650 -0.00079 -0.10011 23 8 H 1S -0.00020 -0.24260 0.03333 -0.00009 0.00036 24 9 H 1S -0.00128 0.16525 -0.04654 -0.00146 -0.20866 25 10 C 1S -0.05173 0.00163 -0.00939 0.01736 0.01881 26 1PX 0.03403 0.00231 -0.24117 0.18611 0.03688 27 1PY 0.02424 0.11428 0.27997 0.02463 0.16947 28 1PZ 0.07521 -0.12481 -0.07034 0.24741 0.06973 29 11 H 1S -0.08437 0.01861 0.02558 -0.19993 -0.10281 30 12 C 1S 0.11582 0.02154 0.01445 0.08577 -0.00433 31 1PX -0.01826 0.20353 0.15326 -0.15772 0.00721 32 1PY -0.06128 0.01581 -0.04562 0.38776 -0.01393 33 1PZ 0.04843 0.02941 0.35749 0.06365 0.01633 34 13 H 1S 0.09262 0.02044 0.03738 -0.26611 0.01448 35 14 C 1S 0.05156 0.00192 -0.00955 -0.01720 0.01897 36 1PX -0.03329 0.00200 -0.24133 -0.18619 0.03897 37 1PY 0.02507 -0.11401 -0.27971 0.02331 -0.16990 38 1PZ -0.07525 -0.12506 -0.07040 -0.24667 0.07281 39 15 H 1S 0.08428 0.01892 0.02525 0.19902 -0.10542 40 16 C 1S -0.11600 0.02128 0.01447 -0.08572 -0.00328 41 1PX 0.01791 0.20337 0.15319 0.15845 0.00483 42 1PY -0.06125 -0.01668 0.04494 0.38768 0.00928 43 1PZ -0.04960 0.02958 0.35745 -0.06249 0.01729 44 17 H 1S -0.09272 0.01979 0.03739 0.26620 0.01126 45 18 C 1S -0.07154 0.02964 -0.00611 0.03421 -0.00946 46 1PX -0.03932 0.37880 -0.19597 -0.19687 0.07282 47 1PY 0.02646 0.00877 -0.26755 0.01272 -0.07355 48 1PZ -0.09989 -0.20953 -0.22538 -0.13342 0.00953 49 19 H 1S -0.08444 0.18886 -0.10307 -0.14722 0.06352 50 20 H 1S -0.07006 -0.26069 0.04157 0.03993 -0.01894 51 21 C 1S 0.07158 0.02996 -0.00608 -0.03419 -0.00901 52 1PX 0.03908 0.37893 -0.19578 0.19771 0.06995 53 1PY 0.02581 -0.00857 0.26795 0.01279 0.07337 54 1PZ 0.10107 -0.20911 -0.22506 0.13298 0.00820 55 22 H 1S 0.08451 0.18899 -0.10316 0.14781 0.06143 56 23 H 1S 0.07053 -0.26049 0.04178 -0.04071 -0.01813 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46326 -0.43305 1 1 O 1S -0.02824 -0.18095 -0.07028 0.03592 -0.00043 2 1PX -0.00008 -0.24854 0.19504 0.15084 0.21381 3 1PY 0.07196 0.52811 0.27145 -0.08532 0.00796 4 1PZ 0.00837 0.12036 -0.37847 -0.16162 -0.27552 5 2 C 1S -0.01079 -0.07853 -0.00359 -0.01114 0.01926 6 1PX -0.00306 -0.06724 -0.17517 0.23557 -0.05447 7 1PY 0.12828 0.02939 0.03211 -0.18105 0.01826 8 1PZ -0.04967 -0.19039 0.06373 -0.23214 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0.00377 0.00071 -0.00270 -0.00712 0.00347 18 1PZ 0.00370 -0.00977 0.00161 -0.01182 0.00196 19 7 C 1S 0.00000 0.02495 0.00010 0.00005 0.00016 20 1PX 0.00003 0.00724 0.00004 0.00001 0.00007 21 1PY 0.00717 0.00000 -0.00113 -0.01216 0.00395 22 1PZ 0.00005 0.02458 0.00011 0.00006 0.00022 23 8 H 1S -0.00005 -0.05198 -0.00023 -0.00012 -0.00041 24 9 H 1S -0.00002 -0.01281 -0.00005 -0.00002 -0.00008 25 10 C 1S 0.04157 -0.20669 0.31035 -0.03026 -0.08552 26 1PX 0.00133 0.08953 -0.15947 -0.15240 -0.20062 27 1PY -0.09052 0.17957 0.10915 -0.02349 -0.25399 28 1PZ 0.01822 0.11029 -0.19170 -0.14829 -0.24540 29 11 H 1S -0.06331 0.33118 -0.35373 -0.14265 -0.27594 30 12 C 1S -0.09396 0.18395 0.18566 0.09370 0.00745 31 1PX 0.07704 -0.02571 0.05273 -0.08317 -0.07792 32 1PY 0.05287 -0.20348 -0.20921 0.04593 0.32563 33 1PZ 0.00142 -0.03783 0.03977 -0.08542 0.03391 34 13 H 1S 0.10368 -0.30005 -0.29331 -0.01146 0.25958 35 14 C 1S -0.04194 -0.20504 -0.31114 0.03056 0.08766 36 1PX -0.00143 0.08824 0.16005 0.15238 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0.40640 0.17556 -0.04193 0.27888 -0.13762 56 V Eigenvalues -- 0.23990 1 1 O 1S -0.00268 2 1PX -0.00290 3 1PY -0.00667 4 1PZ 0.01519 5 2 C 1S 0.00728 6 1PX 0.00838 7 1PY 0.00424 8 1PZ 0.00749 9 3 H 1S -0.00397 10 4 C 1S 0.00725 11 1PX 0.00838 12 1PY -0.00437 13 1PZ 0.00735 14 5 H 1S -0.00407 15 6 O 1S -0.00269 16 1PX -0.00287 17 1PY 0.00666 18 1PZ 0.01518 19 7 C 1S -0.02698 20 1PX -0.01301 21 1PY 0.00004 22 1PZ -0.03743 23 8 H 1S 0.07149 24 9 H 1S 0.01445 25 10 C 1S -0.21750 26 1PX 0.02782 27 1PY 0.17006 28 1PZ 0.06826 29 11 H 1S 0.26285 30 12 C 1S 0.02734 31 1PX -0.12106 32 1PY -0.00076 33 1PZ -0.17840 34 13 H 1S -0.01354 35 14 C 1S -0.21703 36 1PX 0.03054 37 1PY -0.17263 38 1PZ 0.07155 39 15 H 1S 0.26687 40 16 C 1S 0.02662 41 1PX -0.11992 42 1PY 0.00433 43 1PZ -0.17843 44 17 H 1S -0.01572 45 18 C 1S 0.31572 46 1PX 0.06511 47 1PY -0.18846 48 1PZ 0.08959 49 19 H 1S -0.30371 50 20 H 1S -0.23639 51 21 C 1S 0.31695 52 1PX 0.06433 53 1PY 0.18767 54 1PZ 0.08946 55 22 H 1S -0.30366 56 23 H 1S 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-0.201111 11 H 0.142117 12 C -0.081026 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425749 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058994 12 C 0.048809 14 C -0.059457 16 C 0.049295 18 C 0.022127 21 C 0.022040 APT charges: 1 1 O -0.425749 2 C 0.006989 3 H 0.176678 4 C 0.006870 5 H 0.176750 6 O -0.425982 7 C 0.208692 8 H 0.123785 9 H 0.128147 10 C -0.201111 11 H 0.142117 12 C -0.081026 13 H 0.129835 14 C -0.201611 15 H 0.142154 16 C -0.080518 17 H 0.129814 18 C -0.258215 19 H 0.142551 20 H 0.137792 21 C -0.258300 22 H 0.142539 23 H 0.137800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.425749 2 C 0.183666 4 C 0.183620 6 O -0.425982 7 C 0.460624 10 C -0.058994 12 C 0.048809 14 C -0.059457 16 C 0.049295 18 C 0.022127 21 C 0.022040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0676 Y= -0.0011 Z= 0.2343 Tot= 0.2439 N-N= 3.833720670452D+02 E-N=-6.904777209082D+02 KE=-3.754928062889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169900 -1.024720 2 O -1.083904 -1.115489 3 O -1.061949 -0.869025 4 O -0.971870 -0.974452 5 O -0.947493 -0.964099 6 O -0.943820 -0.982707 7 O -0.870940 -0.804203 8 O -0.805745 -0.745606 9 O -0.783571 -0.807140 10 O -0.764687 -0.793706 11 O -0.657749 -0.622450 12 O -0.646377 -0.619411 13 O -0.624515 -0.617247 14 O -0.599637 -0.643710 15 O -0.572005 -0.472081 16 O -0.570923 -0.540374 17 O -0.557998 -0.580323 18 O -0.524316 -0.499588 19 O -0.503391 -0.527374 20 O -0.500866 -0.465193 21 O -0.492321 -0.516469 22 O -0.489802 -0.350475 23 O -0.474256 -0.404807 24 O -0.463257 -0.468031 25 O -0.433055 -0.424618 26 O -0.424101 -0.433282 27 O -0.422740 -0.444418 28 O -0.392707 -0.386216 29 O -0.308206 -0.376276 30 O -0.301898 -0.301149 31 V 0.011586 -0.282814 32 V 0.014596 -0.299707 33 V 0.058987 -0.187662 34 V 0.079008 -0.152303 35 V 0.086251 -0.259060 36 V 0.109598 -0.133744 37 V 0.150530 -0.219134 38 V 0.153200 -0.229129 39 V 0.158999 -0.146499 40 V 0.166127 -0.166900 41 V 0.177838 -0.273435 42 V 0.179298 -0.222135 43 V 0.184515 -0.186227 44 V 0.185233 -0.246044 45 V 0.194118 -0.229526 46 V 0.202624 -0.265700 47 V 0.207599 -0.260456 48 V 0.208744 -0.242850 49 V 0.213916 -0.269469 50 V 0.217962 -0.266527 51 V 0.223407 -0.252213 52 V 0.230721 -0.264166 53 V 0.234483 -0.249925 54 V 0.237107 -0.260367 55 V 0.239249 -0.215242 56 V 0.239899 -0.249497 Total kinetic energy from orbitals=-3.754928062889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.544 -0.034 83.830 10.139 0.012 46.269 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 8 0.000019207 -0.000000148 0.000001033 2 6 -0.000052660 0.000104958 0.000035985 3 1 -0.000002117 0.000002665 -0.000010257 4 6 -0.000079157 -0.000099841 0.000055069 5 1 0.000005026 -0.000003835 -0.000015210 6 8 0.000010147 0.000003722 -0.000000883 7 6 0.000005426 -0.000003057 0.000005038 8 1 0.000000964 -0.000001150 0.000000516 9 1 0.000000443 -0.000000300 0.000000055 10 6 -0.000039911 0.000080951 -0.000035657 11 1 -0.000005525 0.000000380 0.000005330 12 6 0.000109914 -0.000003302 -0.000030976 13 1 -0.000013629 -0.000009422 0.000008025 14 6 -0.000028742 -0.000081552 -0.000036678 15 1 -0.000004585 0.000000124 0.000004431 16 6 0.000090155 0.000003989 -0.000012735 17 1 -0.000006653 0.000004939 0.000003149 18 6 -0.000004438 -0.000001182 0.000013260 19 1 -0.000000608 -0.000000062 0.000001807 20 1 -0.000000469 0.000001250 0.000000338 21 6 -0.000004669 0.000001310 0.000010601 22 1 -0.000000641 0.000000000 -0.000005968 23 1 0.000002523 -0.000000438 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109914 RMS 0.000033145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072703 RMS 0.000011909 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 --- -0.10002 0.00096 0.00137 0.00156 0.00275 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02243 Eigenvalues --- 0.02449 0.02455 0.02703 0.02985 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04552 Eigenvalues --- 0.04591 0.04627 0.04841 0.05330 0.05375 Eigenvalues --- 0.06063 0.06233 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10240 0.10605 0.12987 0.15256 Eigenvalues --- 0.18455 0.20153 0.22597 0.22810 0.23487 Eigenvalues --- 0.24132 0.24921 0.26029 0.26082 0.26379 Eigenvalues --- 0.26566 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30183 0.32432 0.32623 0.34098 0.40547 Eigenvalues --- 0.48178 0.48691 0.57999 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R16 R20 1 -0.57799 -0.57698 0.16481 -0.16184 0.14584 R15 D7 D11 D16 D2 1 0.14559 -0.14382 0.14375 0.11839 -0.11814 RFO step: Lambda0=1.445811558D-07 Lambda=-1.23174360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036144 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66883 0.00001 0.00000 0.00018 0.00018 2.66901 R2 2.74465 0.00001 0.00000 -0.00007 -0.00007 2.74458 R3 2.02856 0.00001 0.00000 -0.00008 -0.00008 2.02848 R4 2.64725 0.00007 0.00000 -0.00001 -0.00001 2.64724 R5 2.66920 0.00001 0.00000 -0.00019 -0.00019 2.66901 R6 4.04983 -0.00006 0.00000 0.00267 0.00267 4.05250 R7 2.02839 0.00001 0.00000 0.00009 0.00009 2.02848 R8 4.05403 -0.00006 0.00000 -0.00155 -0.00155 4.05248 R9 2.74449 0.00002 0.00000 0.00010 0.00010 2.74458 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R12 4.29117 0.00000 0.00000 0.00076 0.00076 4.29193 R13 4.29217 0.00000 0.00000 -0.00024 -0.00024 4.29193 R14 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R15 2.62791 0.00006 0.00000 0.00006 0.00006 2.62797 R16 2.65755 -0.00005 0.00000 0.00003 0.00003 2.65757 R17 2.05895 0.00001 0.00000 0.00005 0.00005 2.05901 R18 2.84854 0.00001 0.00000 0.00010 0.00010 2.84864 R19 2.05098 0.00000 0.00000 0.00003 0.00003 2.05101 R20 2.62814 0.00006 0.00000 -0.00017 -0.00017 2.62797 R21 2.05904 0.00000 0.00000 -0.00003 -0.00003 2.05901 R22 2.84872 0.00001 0.00000 -0.00008 -0.00008 2.84863 R23 2.09496 0.00000 0.00000 -0.00002 -0.00002 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R26 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R27 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A2 2.30073 0.00000 0.00000 0.00044 0.00044 2.30118 A3 1.94070 0.00001 0.00000 0.00026 0.00026 1.94096 A4 1.53394 0.00000 0.00000 -0.00105 -0.00105 1.53289 A5 1.90585 -0.00001 0.00000 0.00013 0.00013 1.90598 A6 1.88124 0.00000 0.00000 -0.00035 -0.00035 1.88089 A7 1.79125 0.00001 0.00000 0.00001 0.00001 1.79125 A8 1.90610 -0.00001 0.00000 -0.00012 -0.00012 1.90598 A9 1.94111 0.00001 0.00000 -0.00015 -0.00015 1.94096 A10 1.79104 0.00001 0.00000 0.00021 0.00021 1.79125 A11 2.30141 0.00000 0.00000 -0.00024 -0.00024 2.30117 A12 1.88057 0.00000 0.00000 0.00032 0.00032 1.88089 A13 1.53252 0.00000 0.00000 0.00038 0.00038 1.53290 A14 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A15 1.86180 0.00001 0.00000 -0.00001 -0.00001 1.86179 A16 1.89783 0.00000 0.00000 0.00004 0.00004 1.89787 A17 1.88852 0.00000 0.00000 0.00003 0.00003 1.88855 A18 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A19 1.88858 0.00000 0.00000 -0.00003 -0.00003 1.88855 A20 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A21 1.81212 0.00000 0.00000 0.00001 0.00001 1.81213 A22 1.81235 0.00000 0.00000 -0.00022 -0.00022 1.81213 A23 1.07254 0.00000 0.00000 -0.00008 -0.00008 1.07246 A24 2.11452 0.00000 0.00000 0.00003 0.00003 2.11454 A25 2.09697 0.00000 0.00000 0.00002 0.00002 2.09698 A26 2.05853 0.00000 0.00000 -0.00004 -0.00004 2.05849 A27 1.66867 0.00000 0.00000 0.00034 0.00034 1.66902 A28 1.71077 0.00000 0.00000 0.00013 0.00013 1.71090 A29 1.69680 0.00000 0.00000 0.00031 0.00031 1.69711 A30 2.10644 0.00000 0.00000 -0.00008 -0.00008 2.10636 A31 2.09780 0.00000 0.00000 -0.00015 -0.00015 2.09765 A32 2.00378 0.00000 0.00000 -0.00009 -0.00009 2.00368 A33 2.09706 0.00000 0.00000 -0.00008 -0.00008 2.09698 A34 2.05836 0.00000 0.00000 0.00014 0.00014 2.05849 A35 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A36 1.66948 0.00000 0.00000 -0.00047 -0.00047 1.66902 A37 1.71071 0.00000 0.00000 0.00019 0.00019 1.71090 A38 1.69782 0.00000 0.00000 -0.00071 -0.00071 1.69711 A39 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A40 2.09735 0.00000 0.00000 0.00030 0.00030 2.09765 A41 2.00363 0.00000 0.00000 0.00006 0.00006 2.00368 A42 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A43 1.88383 0.00000 0.00000 -0.00008 -0.00008 1.88375 A44 1.96883 0.00000 0.00000 0.00004 0.00004 1.96886 A45 1.84592 0.00000 0.00000 0.00002 0.00002 1.84595 A46 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A47 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A48 2.14679 0.00000 0.00000 -0.00019 -0.00019 2.14660 A49 1.96882 0.00000 0.00000 0.00004 0.00004 1.96886 A50 1.91829 0.00000 0.00000 -0.00009 -0.00009 1.91820 A51 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A52 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A53 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A54 1.84597 0.00000 0.00000 -0.00003 -0.00003 1.84595 A55 2.14611 0.00000 0.00000 0.00049 0.00049 2.14660 D1 0.03584 0.00000 0.00000 0.00033 0.00033 0.03617 D2 2.71140 -0.00001 0.00000 -0.00055 -0.00055 2.71085 D3 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D4 -0.05709 0.00000 0.00000 -0.00013 -0.00013 -0.05722 D5 1.98695 0.00000 0.00000 -0.00015 -0.00015 1.98680 D6 -2.08555 0.00000 0.00000 -0.00010 -0.00010 -2.08566 D7 2.54185 -0.00001 0.00000 0.00133 0.00133 2.54318 D8 -0.00240 0.00000 0.00000 0.00241 0.00241 0.00001 D9 -1.80821 0.00000 0.00000 0.00168 0.00168 -1.80654 D10 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D11 -2.54385 0.00001 0.00000 0.00068 0.00068 -2.54317 D12 1.93353 0.00001 0.00000 -0.00006 -0.00006 1.93347 D13 -1.93317 -0.00001 0.00000 -0.00030 -0.00030 -1.93347 D14 1.80576 0.00000 0.00000 0.00078 0.00078 1.80654 D15 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D16 -2.70974 0.00001 0.00000 -0.00112 -0.00112 -2.71086 D17 -0.03648 0.00000 0.00000 0.00032 0.00032 -0.03617 D18 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D19 1.31394 0.00000 0.00000 -0.00003 -0.00003 1.31391 D20 -0.81755 0.00000 0.00000 -0.00002 -0.00002 -0.81757 D21 -2.84953 0.00000 0.00000 0.00004 0.00004 -2.84949 D22 -1.01689 0.00000 0.00000 0.00000 0.00000 -1.01688 D23 3.13480 0.00000 0.00000 0.00002 0.00002 3.13482 D24 1.10282 0.00000 0.00000 0.00008 0.00008 1.10290 D25 -3.02751 0.00001 0.00000 -0.00001 -0.00001 -3.02752 D26 1.12417 0.00001 0.00000 0.00001 0.00001 1.12418 D27 -0.90780 0.00000 0.00000 0.00006 0.00006 -0.90774 D28 3.02748 -0.00001 0.00000 0.00005 0.00005 3.02752 D29 -1.12425 0.00000 0.00000 0.00007 0.00007 -1.12418 D30 0.90767 0.00000 0.00000 0.00007 0.00007 0.90774 D31 1.01693 0.00000 0.00000 -0.00004 -0.00004 1.01688 D32 -3.13480 0.00000 0.00000 -0.00002 -0.00002 -3.13482 D33 -1.10288 0.00000 0.00000 -0.00002 -0.00002 -1.10290 D34 -1.31389 0.00000 0.00000 -0.00002 -0.00002 -1.31391 D35 0.81757 0.00000 0.00000 0.00001 0.00001 0.81757 D36 2.84949 0.00000 0.00000 0.00001 0.00001 2.84949 D37 0.05733 0.00000 0.00000 -0.00011 -0.00011 0.05722 D38 -1.98666 0.00000 0.00000 -0.00014 -0.00014 -1.98680 D39 2.08576 0.00000 0.00000 -0.00010 -0.00010 2.08566 D40 -0.45636 0.00000 0.00000 -0.00001 -0.00001 -0.45637 D41 -1.56460 0.00000 0.00000 0.00011 0.00011 -1.56449 D42 1.56451 0.00000 0.00000 -0.00002 -0.00002 1.56449 D43 0.45627 0.00000 0.00000 0.00010 0.00010 0.45637 D44 -2.58745 0.00000 0.00000 -0.00008 -0.00008 -2.58753 D45 2.58749 0.00000 0.00000 0.00004 0.00004 2.58753 D46 -1.20967 0.00000 0.00000 0.00040 0.00040 -1.20927 D47 0.50820 0.00000 0.00000 0.00013 0.00013 0.50833 D48 1.20857 0.00000 0.00000 0.00070 0.00070 1.20927 D49 -0.50892 0.00000 0.00000 0.00059 0.00059 -0.50833 D50 1.80847 0.00000 0.00000 -0.00029 -0.00029 1.80818 D51 0.01453 0.00000 0.00000 -0.00065 -0.00065 0.01388 D52 -2.69926 0.00001 0.00000 0.00026 0.00026 -2.69900 D53 -1.15965 0.00000 0.00000 -0.00033 -0.00033 -1.15998 D54 -2.95359 -0.00001 0.00000 -0.00069 -0.00069 -2.95428 D55 0.61581 0.00000 0.00000 0.00022 0.00022 0.61602 D56 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D57 -2.96959 -0.00001 0.00000 -0.00039 -0.00039 -2.96997 D58 2.97010 0.00000 0.00000 -0.00013 -0.00013 2.96997 D59 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D60 -0.98933 0.00000 0.00000 -0.00012 -0.00012 -0.98945 D61 -2.99453 0.00000 0.00000 -0.00013 -0.00013 -2.99466 D62 1.17340 0.00000 0.00000 -0.00008 -0.00008 1.17332 D63 -2.74892 0.00000 0.00000 -0.00069 -0.00069 -2.74961 D64 1.52907 0.00000 0.00000 -0.00070 -0.00070 1.52837 D65 -0.58619 0.00000 0.00000 -0.00064 -0.00064 -0.58684 D66 0.79660 0.00001 0.00000 0.00016 0.00016 0.79676 D67 -1.20860 0.00001 0.00000 0.00016 0.00016 -1.20844 D68 2.95933 0.00001 0.00000 0.00021 0.00021 2.95954 D69 1.16023 0.00000 0.00000 -0.00025 -0.00025 1.15997 D70 2.95458 0.00000 0.00000 -0.00031 -0.00031 2.95427 D71 -0.61683 0.00000 0.00000 0.00081 0.00081 -0.61602 D72 -1.80772 0.00000 0.00000 -0.00047 -0.00047 -1.80819 D73 -0.01337 0.00000 0.00000 -0.00052 -0.00052 -0.01389 D74 2.69841 -0.00001 0.00000 0.00059 0.00059 2.69900 D75 -1.17303 0.00000 0.00000 -0.00029 -0.00029 -1.17332 D76 0.98980 0.00000 0.00000 -0.00035 -0.00035 0.98945 D77 2.99504 0.00000 0.00000 -0.00038 -0.00038 2.99466 D78 0.58804 0.00000 0.00000 -0.00121 -0.00121 0.58683 D79 2.75087 0.00000 0.00000 -0.00127 -0.00127 2.74960 D80 -1.52708 0.00000 0.00000 -0.00130 -0.00130 -1.52838 D81 -2.95937 0.00000 0.00000 -0.00017 -0.00017 -2.95953 D82 -0.79654 0.00000 0.00000 -0.00022 -0.00022 -0.79676 D83 1.20870 0.00000 0.00000 -0.00026 -0.00026 1.20844 D84 1.72237 0.00000 0.00000 -0.00059 -0.00059 1.72178 D85 -2.53163 0.00000 0.00000 -0.00065 -0.00065 -2.53228 D86 -0.46269 0.00000 0.00000 -0.00067 -0.00067 -0.46336 D87 -0.00108 0.00000 0.00000 0.00108 0.00108 0.00000 D88 -2.15735 0.00000 0.00000 0.00118 0.00118 -2.15617 D89 2.09770 0.00000 0.00000 0.00122 0.00122 2.09892 D90 2.15502 0.00000 0.00000 0.00116 0.00116 2.15617 D91 -0.00125 0.00000 0.00000 0.00126 0.00126 0.00000 D92 -2.02939 0.00000 0.00000 0.00129 0.00129 -2.02810 D93 -2.10008 0.00000 0.00000 0.00117 0.00117 -2.09891 D94 2.02684 0.00000 0.00000 0.00127 0.00127 2.02811 D95 -0.00130 0.00000 0.00000 0.00130 0.00130 0.00000 D96 -1.72075 0.00000 0.00000 -0.00104 -0.00104 -1.72178 D97 0.46441 0.00000 0.00000 -0.00106 -0.00106 0.46335 D98 2.53334 0.00000 0.00000 -0.00107 -0.00107 2.53227 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000361 0.001200 YES Predicted change in Energy= 1.070350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.697025 -1.165398 -0.199611 2 6 0 0.628476 0.700968 -0.995712 3 1 0 0.368463 1.417751 -1.751264 4 6 0 0.628067 -0.699891 -0.996764 5 1 0 0.367641 -1.415384 -1.753396 6 8 0 1.697704 1.164654 -0.197861 7 6 0 2.361369 -0.000985 0.359110 8 1 0 2.218419 -0.001760 1.447327 9 1 0 3.403318 -0.001028 0.012174 10 6 0 -2.023614 -0.702072 -0.703104 11 1 0 -2.618423 -1.246459 -1.429619 12 6 0 -1.094521 -1.354600 0.099977 13 1 0 -0.935450 -2.428427 0.006303 14 6 0 -2.023206 0.704255 -0.702045 15 1 0 -2.617699 1.250080 -1.427740 16 6 0 -1.093737 1.355035 0.102019 17 1 0 -0.934041 2.428908 0.009959 18 6 0 -0.703353 -0.771382 1.433843 19 1 0 0.287918 -1.161766 1.740374 20 1 0 -1.422155 -1.143512 2.193599 21 6 0 -0.702905 0.769583 1.435003 22 1 0 0.288595 1.158927 1.742117 23 1 0 -1.421487 1.140987 2.195322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293228 0.000000 3 H 3.293229 1.073425 0.000000 4 C 1.412381 1.400859 2.262978 0.000000 5 H 2.060097 2.262977 2.833135 1.073426 0.000000 6 O 2.330053 1.412380 2.060096 2.293228 3.293228 7 C 1.452371 2.308939 3.230814 2.308939 3.230813 8 H 2.082861 2.998364 3.958324 2.998364 3.958325 9 H 2.076547 3.034531 3.785893 3.034532 3.785892 10 C 3.783031 3.014585 3.363677 2.667892 2.707402 11 H 4.488048 3.810919 4.015341 3.320511 3.008313 12 C 2.813943 2.897347 3.640515 2.144480 2.361483 13 H 2.927041 3.639096 4.425191 2.537433 2.412642 14 C 4.193824 2.667896 2.707401 3.014587 3.363682 15 H 5.095064 3.320516 3.008313 3.810921 4.015346 16 C 3.772521 2.144490 2.361487 2.897353 3.640523 17 H 4.459312 2.537442 2.412646 3.639101 4.425198 18 C 2.930057 3.137567 4.010736 2.772299 3.423486 19 H 2.397736 3.327451 4.341881 2.796597 3.503870 20 H 3.931567 4.216504 5.032726 3.818197 4.342355 21 C 3.489380 2.772303 3.423485 3.137567 4.010739 22 H 3.340130 2.796597 3.503866 3.327449 4.341881 23 H 4.558534 3.818202 4.342356 4.216505 5.032730 6 7 8 9 10 6 O 0.000000 7 C 1.452371 0.000000 8 H 2.082861 1.097567 0.000000 9 H 2.076548 1.098190 1.861089 0.000000 10 C 4.193822 4.565949 4.807247 5.518575 0.000000 11 H 5.095061 5.435907 5.763777 6.315951 1.085348 12 C 3.772515 3.720564 3.823754 4.697917 1.390664 13 H 4.459307 4.109254 4.232275 4.971641 2.160476 14 C 3.783033 4.565951 4.807248 5.518577 1.406328 15 H 4.488051 5.435910 5.763779 6.315954 2.165394 16 C 2.813950 3.720570 3.823758 4.697924 2.396786 17 H 2.927047 4.109259 4.232278 4.971647 3.390968 18 C 3.489380 3.337826 3.021465 4.413540 2.512854 19 H 3.340132 2.748545 2.271194 3.746959 3.394861 20 H 4.558534 4.357267 3.887711 5.417479 2.991239 21 C 2.930059 3.337828 3.021465 4.413541 2.912308 22 H 2.397735 2.748544 2.271193 3.746958 3.845612 23 H 3.931569 4.357267 3.887709 5.417478 3.487161 11 12 13 14 15 11 H 0.000000 12 C 2.161860 0.000000 13 H 2.508250 1.089579 0.000000 14 C 2.165394 2.396786 3.390969 0.000000 15 H 2.496539 3.382063 4.291603 1.085348 0.000000 16 C 3.382063 2.709636 3.787981 1.390663 2.161859 17 H 4.291602 3.787980 4.857337 2.160476 2.508250 18 C 3.477443 1.507433 2.199440 2.912308 3.992454 19 H 4.301494 2.153886 2.471450 3.845613 4.929154 20 H 3.816984 2.129590 2.583050 3.487157 4.502522 21 C 3.992454 2.539254 3.510346 2.512854 3.477443 22 H 4.929152 3.305670 4.168986 3.394860 4.301493 23 H 4.502527 3.274955 4.215299 2.991242 3.816988 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 2.539253 3.510345 0.000000 19 H 3.305672 4.168988 1.108593 0.000000 20 H 3.274951 4.215297 1.110129 1.769208 0.000000 21 C 1.507432 2.199440 1.540965 2.192051 2.180073 22 H 2.153886 2.471449 2.192051 2.320694 2.903744 23 H 2.129590 2.583052 2.180074 2.903741 2.284500 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 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 8 0 1.697334 -1.165026 -0.198743 2 6 0 0.628231 0.700426 -0.996241 3 1 0 0.368000 1.416562 -1.752330 4 6 0 0.628231 -0.700433 -0.996234 5 1 0 0.368006 -1.416574 -1.752322 6 8 0 1.697332 1.165027 -0.198752 7 6 0 2.361344 0.000004 0.359091 8 1 0 2.218406 0.000008 1.447310 9 1 0 3.403289 0.000003 0.012144 10 6 0 -2.023445 -0.703168 -0.702542 11 1 0 -2.618104 -1.248277 -1.428639 12 6 0 -1.094152 -1.354818 0.101021 13 1 0 -0.934769 -2.428669 0.008156 14 6 0 -2.023449 0.703160 -0.702545 15 1 0 -2.618110 1.248262 -1.428645 16 6 0 -1.094162 1.354818 0.101016 17 1 0 -0.934780 2.428668 0.008143 18 6 0 -0.703140 -0.770478 1.434442 19 1 0 0.288249 -1.160340 1.741256 20 1 0 -1.421825 -1.142245 2.194487 21 6 0 -0.703143 0.770487 1.434438 22 1 0 0.288247 1.160353 1.741246 23 1 0 -1.421825 1.142255 2.194483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978067 1.0231865 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3650004725 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 0.000389 0.000003 -0.000132 Ang= 0.05 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) = -0.543300779361E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000004 -0.000000002 -0.000000029 2 6 -0.000000263 0.000000335 0.000000131 3 1 -0.000000034 0.000000038 -0.000000066 4 6 -0.000000091 -0.000000408 0.000000096 5 1 0.000000020 -0.000000011 -0.000000044 6 8 0.000000102 0.000000056 0.000000030 7 6 0.000000058 -0.000000015 0.000000036 8 1 0.000000002 -0.000000011 0.000000016 9 1 0.000000009 -0.000000003 0.000000006 10 6 -0.000000081 0.000000228 -0.000000081 11 1 -0.000000010 0.000000000 0.000000016 12 6 0.000000167 -0.000000010 -0.000000035 13 1 -0.000000017 -0.000000013 0.000000002 14 6 -0.000000154 -0.000000286 -0.000000164 15 1 -0.000000017 -0.000000001 0.000000019 16 6 0.000000413 0.000000031 -0.000000078 17 1 -0.000000075 0.000000064 0.000000053 18 6 -0.000000005 -0.000000019 0.000000046 19 1 -0.000000004 -0.000000010 -0.000000006 20 1 0.000000005 0.000000002 0.000000012 21 6 0.000000000 0.000000025 0.000000059 22 1 -0.000000026 0.000000022 -0.000000026 23 1 0.000000005 -0.000000013 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000413 RMS 0.000000110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000042 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10001 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 0.02243 Eigenvalues --- 0.02449 0.02455 0.02703 0.02985 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05330 0.05375 Eigenvalues --- 0.06063 0.06233 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10240 0.10605 0.12987 0.15256 Eigenvalues --- 0.18455 0.20153 0.22597 0.22810 0.23487 Eigenvalues --- 0.24132 0.24921 0.26029 0.26082 0.26379 Eigenvalues --- 0.26566 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30183 0.32432 0.32623 0.34098 0.40547 Eigenvalues --- 0.48178 0.48691 0.57999 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R16 R20 1 -0.57783 -0.57715 0.16480 -0.16184 0.14583 R15 D11 D7 D16 D2 1 0.14559 0.14380 -0.14379 0.11830 -0.11821 RFO step: Lambda0=1.111166714D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R2 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R3 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R4 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R5 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R6 4.05250 0.00000 0.00000 -0.00001 -0.00001 4.05249 R7 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R8 4.05248 0.00000 0.00000 0.00001 0.00001 4.05249 R9 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R17 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R19 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R20 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R23 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R26 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R27 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A2 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A3 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A4 1.53289 0.00000 0.00000 0.00000 0.00000 1.53290 A5 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A6 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A7 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A10 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A11 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A12 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A13 1.53290 0.00000 0.00000 0.00000 0.00000 1.53289 A14 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A15 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A16 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A17 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A18 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A19 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A20 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A21 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A22 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A23 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A24 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A25 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A26 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A27 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A28 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A29 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A30 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A31 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A33 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A34 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A35 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A36 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A37 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A38 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A39 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A40 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A41 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A42 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A43 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A44 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A45 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A46 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A47 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A48 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A49 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A50 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A51 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A52 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A53 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A54 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A55 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 D1 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D2 2.71085 0.00000 0.00000 0.00000 0.00000 2.71085 D3 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D4 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D5 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D6 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D7 2.54318 0.00000 0.00000 0.00000 0.00000 2.54317 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -1.80654 0.00000 0.00000 0.00000 0.00000 -1.80654 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.54317 0.00000 0.00000 0.00000 0.00000 -2.54318 D12 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D13 -1.93347 0.00000 0.00000 0.00000 0.00000 -1.93347 D14 1.80654 0.00000 0.00000 -0.00001 -0.00001 1.80654 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.71086 0.00000 0.00000 0.00000 0.00000 -2.71085 D17 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D18 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D19 1.31391 0.00000 0.00000 0.00000 0.00000 1.31391 D20 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D21 -2.84949 0.00000 0.00000 0.00000 0.00000 -2.84949 D22 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D23 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D24 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D25 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D26 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D27 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D28 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D29 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D30 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D31 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D32 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D33 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D34 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D35 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D36 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D37 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D38 -1.98680 0.00000 0.00000 0.00000 0.00000 -1.98680 D39 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D40 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D41 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D42 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 D43 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 D44 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 D45 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 D46 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D47 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D48 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D49 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D50 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D51 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D52 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D53 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D54 -2.95428 0.00000 0.00000 0.00000 0.00000 -2.95427 D55 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D58 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D61 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D62 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D63 -2.74961 0.00000 0.00000 0.00000 0.00000 -2.74961 D64 1.52837 0.00000 0.00000 0.00000 0.00000 1.52837 D65 -0.58684 0.00000 0.00000 0.00000 0.00000 -0.58683 D66 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D67 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D68 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D69 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D70 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 D71 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D72 -1.80819 0.00000 0.00000 0.00000 0.00000 -1.80818 D73 -0.01389 0.00000 0.00000 0.00000 0.00000 -0.01389 D74 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D75 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D76 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D77 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D78 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D79 2.74960 0.00000 0.00000 0.00000 0.00000 2.74961 D80 -1.52838 0.00000 0.00000 0.00000 0.00000 -1.52837 D81 -2.95953 0.00000 0.00000 0.00000 0.00000 -2.95954 D82 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D83 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D84 1.72178 0.00000 0.00000 0.00000 0.00000 1.72178 D85 -2.53228 0.00000 0.00000 0.00000 0.00000 -2.53227 D86 -0.46336 0.00000 0.00000 0.00000 0.00000 -0.46336 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D89 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 D90 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.02810 0.00000 0.00000 0.00000 0.00000 -2.02810 D93 -2.09891 0.00000 0.00000 0.00000 0.00000 -2.09891 D94 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D97 0.46335 0.00000 0.00000 0.00000 0.00000 0.46336 D98 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.605728D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4524 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4124 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1445 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0734 -DE/DX = 0.0 ! ! R8 R(4,12) 2.1445 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4524 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0982 -DE/DX = 0.0 ! ! R12 R(8,19) 2.2712 -DE/DX = 0.0 ! ! R13 R(8,22) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0853 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4063 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5074 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5074 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1086 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1101 -DE/DX = 0.0 ! ! R25 R(18,21) 1.541 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.4022 -DE/DX = 0.0 ! ! A2 A(3,2,4) 131.8477 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.2087 -DE/DX = 0.0 ! ! A4 A(3,2,16) 87.8283 -DE/DX = 0.0 ! ! A5 A(4,2,6) 109.2048 -DE/DX = 0.0 ! ! A6 A(4,2,16) 107.7671 -DE/DX = 0.0 ! ! A7 A(6,2,16) 102.6312 -DE/DX = 0.0 ! ! A8 A(1,4,2) 109.2048 -DE/DX = 0.0 ! ! A9 A(1,4,5) 111.2086 -DE/DX = 0.0 ! ! A10 A(1,4,12) 102.6313 -DE/DX = 0.0 ! ! A11 A(2,4,5) 131.8476 -DE/DX = 0.0 ! ! A12 A(2,4,12) 107.7672 -DE/DX = 0.0 ! ! A13 A(5,4,12) 87.8286 -DE/DX = 0.0 ! ! A14 A(2,6,7) 107.4022 -DE/DX = 0.0 ! ! A15 A(1,7,6) 106.6728 -DE/DX = 0.0 ! ! A16 A(1,7,8) 108.7402 -DE/DX = 0.0 ! ! A17 A(1,7,9) 108.2059 -DE/DX = 0.0 ! ! A18 A(6,7,8) 108.7401 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.2059 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.8997 -DE/DX = 0.0 ! ! A21 A(7,8,19) 103.8272 -DE/DX = 0.0 ! ! A22 A(7,8,22) 103.8273 -DE/DX = 0.0 ! ! A23 A(19,8,22) 61.4473 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.1543 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.1484 -DE/DX = 0.0 ! ! A26 A(12,10,14) 117.9429 -DE/DX = 0.0 ! ! A27 A(4,12,10) 95.6278 -DE/DX = 0.0 ! ! A28 A(4,12,13) 98.0274 -DE/DX = 0.0 ! ! A29 A(4,12,18) 97.2373 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.6855 -DE/DX = 0.0 ! ! A31 A(10,12,18) 120.1864 -DE/DX = 0.0 ! ! A32 A(13,12,18) 114.8025 -DE/DX = 0.0 ! ! A33 A(10,14,15) 120.1483 -DE/DX = 0.0 ! ! A34 A(10,14,16) 117.943 -DE/DX = 0.0 ! ! A35 A(15,14,16) 121.1543 -DE/DX = 0.0 ! ! A36 A(2,16,14) 95.6276 -DE/DX = 0.0 ! ! A37 A(2,16,17) 98.0274 -DE/DX = 0.0 ! ! A38 A(2,16,21) 97.2371 -DE/DX = 0.0 ! ! A39 A(14,16,17) 120.6856 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.1865 -DE/DX = 0.0 ! ! A41 A(17,16,21) 114.8025 -DE/DX = 0.0 ! ! A42 A(12,18,19) 109.9046 -DE/DX = 0.0 ! ! A43 A(12,18,20) 107.9311 -DE/DX = 0.0 ! ! A44 A(12,18,21) 112.8075 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.765 -DE/DX = 0.0 ! ! A46 A(19,18,21) 110.5898 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.5656 -DE/DX = 0.0 ! ! A48 A(8,19,18) 122.9909 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.8075 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.9046 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.9311 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.5898 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.5657 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.7649 -DE/DX = 0.0 ! ! A55 A(8,22,21) 122.991 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 2.0724 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 155.3202 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -112.0827 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -3.2786 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 113.8352 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -119.4995 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 145.7134 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0005 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -103.5068 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -145.7129 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 110.7797 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -110.7798 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 103.5074 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -155.3206 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -2.0723 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 112.0827 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 75.2815 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -46.8436 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -163.264 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -58.2631 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) 179.6118 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 63.1914 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -173.4642 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 64.4107 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -52.0097 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 173.4642 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -64.4107 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 52.0097 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 58.2631 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) -179.6118 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -63.1914 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -75.2815 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 46.8436 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 163.264 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 3.2785 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -113.8353 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 119.4994 -DE/DX = 0.0 ! ! D40 D(1,7,8,19) -26.1481 -DE/DX = 0.0 ! ! D41 D(1,7,8,22) -89.6388 -DE/DX = 0.0 ! ! D42 D(6,7,8,19) 89.6389 -DE/DX = 0.0 ! ! D43 D(6,7,8,22) 26.1482 -DE/DX = 0.0 ! ! D44 D(9,7,8,19) -148.2547 -DE/DX = 0.0 ! ! D45 D(9,7,8,22) 148.2547 -DE/DX = 0.0 ! ! D46 D(7,8,19,18) -69.2861 -DE/DX = 0.0 ! ! D47 D(22,8,19,18) 29.1252 -DE/DX = 0.0 ! ! D48 D(7,8,22,21) 69.2862 -DE/DX = 0.0 ! ! D49 D(19,8,22,21) -29.1251 -DE/DX = 0.0 ! ! D50 D(11,10,12,4) 103.6012 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) 0.7955 -DE/DX = 0.0 ! ! D52 D(11,10,12,18) -154.6414 -DE/DX = 0.0 ! ! D53 D(14,10,12,4) -66.4618 -DE/DX = 0.0 ! ! D54 D(14,10,12,13) -169.2675 -DE/DX = 0.0 ! ! D55 D(14,10,12,18) 35.2956 -DE/DX = 0.0 ! ! D56 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,10,14,16) -170.167 -DE/DX = 0.0 ! ! D58 D(12,10,14,15) 170.1669 -DE/DX = 0.0 ! ! D59 D(12,10,14,16) -0.0001 -DE/DX = 0.0 ! ! D60 D(4,12,18,19) -56.6916 -DE/DX = 0.0 ! ! D61 D(4,12,18,20) -171.5813 -DE/DX = 0.0 ! ! D62 D(4,12,18,21) 67.2264 -DE/DX = 0.0 ! ! D63 D(10,12,18,19) -157.5411 -DE/DX = 0.0 ! ! D64 D(10,12,18,20) 87.5692 -DE/DX = 0.0 ! ! D65 D(10,12,18,21) -33.6232 -DE/DX = 0.0 ! ! D66 D(13,12,18,19) 45.651 -DE/DX = 0.0 ! ! D67 D(13,12,18,20) -69.2387 -DE/DX = 0.0 ! ! D68 D(13,12,18,21) 169.569 -DE/DX = 0.0 ! ! D69 D(10,14,16,2) 66.4617 -DE/DX = 0.0 ! ! D70 D(10,14,16,17) 169.2672 -DE/DX = 0.0 ! ! D71 D(10,14,16,21) -35.2954 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) -103.6014 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.7959 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 154.6416 -DE/DX = 0.0 ! ! D75 D(2,16,21,18) -67.2264 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 56.6916 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) 171.5813 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 33.6228 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5407 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -87.5696 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -169.5688 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -45.6509 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 69.2388 -DE/DX = 0.0 ! ! D84 D(12,18,19,8) 98.6507 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) -145.0889 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -26.5486 -DE/DX = 0.0 ! ! D87 D(12,18,21,16) 0.0002 -DE/DX = 0.0 ! ! D88 D(12,18,21,22) -123.5392 -DE/DX = 0.0 ! ! D89 D(12,18,21,23) 120.2591 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.5396 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0002 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.2015 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -120.2586 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.202 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0002 -DE/DX = 0.0 ! ! D96 D(16,21,22,8) -98.651 -DE/DX = 0.0 ! ! D97 D(18,21,22,8) 26.5483 -DE/DX = 0.0 ! ! D98 D(23,21,22,8) 145.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.697025 -1.165398 -0.199611 2 6 0 0.628476 0.700968 -0.995712 3 1 0 0.368463 1.417751 -1.751264 4 6 0 0.628067 -0.699891 -0.996764 5 1 0 0.367641 -1.415384 -1.753396 6 8 0 1.697704 1.164654 -0.197861 7 6 0 2.361369 -0.000985 0.359110 8 1 0 2.218419 -0.001760 1.447327 9 1 0 3.403318 -0.001028 0.012174 10 6 0 -2.023614 -0.702072 -0.703104 11 1 0 -2.618423 -1.246459 -1.429619 12 6 0 -1.094521 -1.354600 0.099977 13 1 0 -0.935450 -2.428427 0.006303 14 6 0 -2.023206 0.704255 -0.702045 15 1 0 -2.617699 1.250080 -1.427740 16 6 0 -1.093737 1.355035 0.102019 17 1 0 -0.934041 2.428908 0.009959 18 6 0 -0.703353 -0.771382 1.433843 19 1 0 0.287918 -1.161766 1.740374 20 1 0 -1.422155 -1.143512 2.193599 21 6 0 -0.702905 0.769583 1.435003 22 1 0 0.288595 1.158927 1.742117 23 1 0 -1.421487 1.140987 2.195322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293228 0.000000 3 H 3.293229 1.073425 0.000000 4 C 1.412381 1.400859 2.262978 0.000000 5 H 2.060097 2.262977 2.833135 1.073426 0.000000 6 O 2.330053 1.412380 2.060096 2.293228 3.293228 7 C 1.452371 2.308939 3.230814 2.308939 3.230813 8 H 2.082861 2.998364 3.958324 2.998364 3.958325 9 H 2.076547 3.034531 3.785893 3.034532 3.785892 10 C 3.783031 3.014585 3.363677 2.667892 2.707402 11 H 4.488048 3.810919 4.015341 3.320511 3.008313 12 C 2.813943 2.897347 3.640515 2.144480 2.361483 13 H 2.927041 3.639096 4.425191 2.537433 2.412642 14 C 4.193824 2.667896 2.707401 3.014587 3.363682 15 H 5.095064 3.320516 3.008313 3.810921 4.015346 16 C 3.772521 2.144490 2.361487 2.897353 3.640523 17 H 4.459312 2.537442 2.412646 3.639101 4.425198 18 C 2.930057 3.137567 4.010736 2.772299 3.423486 19 H 2.397736 3.327451 4.341881 2.796597 3.503870 20 H 3.931567 4.216504 5.032726 3.818197 4.342355 21 C 3.489380 2.772303 3.423485 3.137567 4.010739 22 H 3.340130 2.796597 3.503866 3.327449 4.341881 23 H 4.558534 3.818202 4.342356 4.216505 5.032730 6 7 8 9 10 6 O 0.000000 7 C 1.452371 0.000000 8 H 2.082861 1.097567 0.000000 9 H 2.076548 1.098190 1.861089 0.000000 10 C 4.193822 4.565949 4.807247 5.518575 0.000000 11 H 5.095061 5.435907 5.763777 6.315951 1.085348 12 C 3.772515 3.720564 3.823754 4.697917 1.390664 13 H 4.459307 4.109254 4.232275 4.971641 2.160476 14 C 3.783033 4.565951 4.807248 5.518577 1.406328 15 H 4.488051 5.435910 5.763779 6.315954 2.165394 16 C 2.813950 3.720570 3.823758 4.697924 2.396786 17 H 2.927047 4.109259 4.232278 4.971647 3.390968 18 C 3.489380 3.337826 3.021465 4.413540 2.512854 19 H 3.340132 2.748545 2.271194 3.746959 3.394861 20 H 4.558534 4.357267 3.887711 5.417479 2.991239 21 C 2.930059 3.337828 3.021465 4.413541 2.912308 22 H 2.397735 2.748544 2.271193 3.746958 3.845612 23 H 3.931569 4.357267 3.887709 5.417478 3.487161 11 12 13 14 15 11 H 0.000000 12 C 2.161860 0.000000 13 H 2.508250 1.089579 0.000000 14 C 2.165394 2.396786 3.390969 0.000000 15 H 2.496539 3.382063 4.291603 1.085348 0.000000 16 C 3.382063 2.709636 3.787981 1.390663 2.161859 17 H 4.291602 3.787980 4.857337 2.160476 2.508250 18 C 3.477443 1.507433 2.199440 2.912308 3.992454 19 H 4.301494 2.153886 2.471450 3.845613 4.929154 20 H 3.816984 2.129590 2.583050 3.487157 4.502522 21 C 3.992454 2.539254 3.510346 2.512854 3.477443 22 H 4.929152 3.305670 4.168986 3.394860 4.301493 23 H 4.502527 3.274955 4.215299 2.991242 3.816988 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 2.539253 3.510345 0.000000 19 H 3.305672 4.168988 1.108593 0.000000 20 H 3.274951 4.215297 1.110129 1.769208 0.000000 21 C 1.507432 2.199440 1.540965 2.192051 2.180073 22 H 2.153886 2.471449 2.192051 2.320694 2.903744 23 H 2.129590 2.583052 2.180074 2.903741 2.284500 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 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 8 0 1.697334 -1.165026 -0.198743 2 6 0 0.628231 0.700426 -0.996241 3 1 0 0.368000 1.416562 -1.752330 4 6 0 0.628231 -0.700433 -0.996234 5 1 0 0.368006 -1.416574 -1.752322 6 8 0 1.697332 1.165027 -0.198752 7 6 0 2.361344 0.000004 0.359091 8 1 0 2.218406 0.000008 1.447310 9 1 0 3.403289 0.000003 0.012144 10 6 0 -2.023445 -0.703168 -0.702542 11 1 0 -2.618104 -1.248277 -1.428639 12 6 0 -1.094152 -1.354818 0.101021 13 1 0 -0.934769 -2.428669 0.008156 14 6 0 -2.023449 0.703160 -0.702545 15 1 0 -2.618110 1.248262 -1.428645 16 6 0 -1.094162 1.354818 0.101016 17 1 0 -0.934780 2.428668 0.008143 18 6 0 -0.703140 -0.770478 1.434442 19 1 0 0.288249 -1.160340 1.741256 20 1 0 -1.421825 -1.142245 2.194487 21 6 0 -0.703143 0.770487 1.434438 22 1 0 0.288247 1.160353 1.741246 23 1 0 -1.421825 1.142255 2.194483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978067 1.0231865 ********************************************************************** 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 -- -1.16990 -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 -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 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 0.15900 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 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 2 1PX -0.05742 -0.03528 -0.05467 -0.16515 0.14870 3 1PY 0.21080 -0.05206 0.08858 -0.04778 0.05374 4 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 5 2 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 6 1PX 0.13048 -0.09778 -0.11555 -0.00271 -0.01709 7 1PY -0.07006 -0.01764 -0.11104 -0.07827 0.04172 8 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 9 3 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 10 4 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 11 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 12 1PY 0.07006 0.01763 -0.11104 0.07827 -0.04171 13 1PZ 0.10478 -0.00691 0.08467 -0.04912 0.00418 14 5 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 15 6 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 16 1PX -0.05742 -0.03528 0.05467 -0.16515 0.14870 17 1PY -0.21080 0.05206 0.08858 0.04778 -0.05374 18 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 19 7 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 20 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 21 1PY 0.00000 0.00000 -0.25060 0.00000 0.00000 22 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 23 8 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 24 9 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 25 10 C 1S 0.05037 0.35476 0.01502 0.14091 0.38462 26 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 27 1PY 0.00886 0.06370 -0.01133 0.03196 0.09504 28 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 29 11 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 30 12 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04373 31 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 32 1PY 0.02592 0.10882 -0.00250 -0.00167 0.03213 33 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 34 13 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 35 14 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 36 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01172 37 1PY -0.00886 -0.06370 -0.01133 -0.03196 -0.09503 38 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 39 15 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 40 16 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 41 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 42 1PY -0.02592 -0.10882 -0.00250 0.00167 -0.03213 43 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 44 17 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 45 18 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 46 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03093 47 1PY 0.01308 0.04998 -0.01502 -0.05625 -0.05012 48 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 49 19 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 50 20 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 51 21 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 52 1PX 0.01142 -0.03523 -0.00482 -0.00652 -0.03093 53 1PY -0.01308 -0.04998 -0.01502 0.05625 0.05012 54 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 55 22 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 56 23 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 O 1S -0.09094 -0.37412 0.10978 -0.04681 0.03742 2 1PX -0.05511 0.09073 0.28286 -0.11639 0.01520 3 1PY -0.02226 0.16765 0.06253 -0.02359 -0.03605 4 1PZ -0.02397 0.07009 0.24510 -0.06973 0.03434 5 2 C 1S -0.08252 0.26145 0.33697 -0.09356 -0.04195 6 1PX 0.05058 -0.11499 0.02722 -0.02451 -0.06284 7 1PY -0.05901 -0.21538 0.22900 -0.06339 0.08145 8 1PZ -0.00119 -0.11224 -0.03618 -0.00896 0.03022 9 3 H 1S -0.07185 0.10569 0.25180 -0.05403 0.01553 10 4 C 1S 0.08250 0.26145 -0.33696 0.09356 -0.04195 11 1PX -0.05058 -0.11499 -0.02722 0.02451 -0.06284 12 1PY -0.05901 0.21538 0.22901 -0.06339 -0.08145 13 1PZ 0.00119 -0.11225 0.03617 0.00896 0.03022 14 5 H 1S 0.07184 0.10569 -0.25180 0.05403 0.01553 15 6 O 1S 0.09095 -0.37412 -0.10978 0.04681 0.03742 16 1PX 0.05512 0.09074 -0.28286 0.11639 0.01520 17 1PY -0.02226 -0.16765 0.06253 -0.02359 0.03605 18 1PZ 0.02398 0.07009 -0.24510 0.06974 0.03434 19 7 C 1S 0.00001 0.43115 0.00000 0.00000 0.04224 20 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 21 1PY 0.06684 0.00000 -0.27616 0.10148 0.00000 22 1PZ 0.00000 0.08085 0.00000 0.00000 0.01772 23 8 H 1S 0.00000 0.23109 0.00000 0.00000 0.02118 24 9 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 25 10 C 1S 0.23772 -0.07765 -0.00975 -0.29741 -0.19335 26 1PX 0.07875 0.02542 -0.00871 -0.01659 0.17510 27 1PY -0.16944 -0.01739 0.00562 0.19922 -0.22350 28 1PZ 0.06391 -0.01098 0.02738 0.01128 0.15041 29 11 H 1S 0.10908 -0.03512 -0.01379 -0.19244 -0.13855 30 12 C 1S 0.45395 -0.02355 0.05756 -0.06512 0.36561 31 1PX -0.03381 0.04073 -0.02487 0.17617 0.02622 32 1PY -0.01883 0.00080 0.00321 -0.00865 -0.13715 33 1PZ 0.00205 -0.01771 0.11102 0.23802 -0.01592 34 13 H 1S 0.21778 -0.00843 0.01280 -0.01915 0.25249 35 14 C 1S -0.23770 -0.07765 0.00975 0.29741 -0.19335 36 1PX -0.07875 0.02542 0.00871 0.01659 0.17510 37 1PY -0.16944 0.01739 0.00562 0.19922 0.22350 38 1PZ -0.06391 -0.01098 -0.02738 -0.01128 0.15041 39 15 H 1S -0.10907 -0.03512 0.01379 0.19244 -0.13855 40 16 C 1S -0.45395 -0.02355 -0.05756 0.06513 0.36561 41 1PX 0.03381 0.04073 0.02487 -0.17616 0.02622 42 1PY -0.01884 -0.00080 0.00321 -0.00865 0.13715 43 1PZ -0.00206 -0.01771 -0.11102 -0.23802 -0.01592 44 17 H 1S -0.21778 -0.00843 -0.01280 0.01916 0.25249 45 18 C 1S 0.23451 -0.02637 0.17097 0.31602 -0.15477 46 1PX -0.02802 0.02641 -0.01190 0.02754 -0.03888 47 1PY -0.13935 -0.00032 -0.09396 -0.17132 -0.15152 48 1PZ -0.07890 -0.00224 0.00724 0.03227 -0.19135 49 19 H 1S 0.10598 0.00700 0.09157 0.19323 -0.08798 50 20 H 1S 0.11099 -0.02196 0.10082 0.17611 -0.10277 51 21 C 1S -0.23452 -0.02637 -0.17096 -0.31602 -0.15476 52 1PX 0.02801 0.02641 0.01191 -0.02754 -0.03888 53 1PY -0.13935 0.00032 -0.09397 -0.17132 0.15152 54 1PZ 0.07890 -0.00224 -0.00724 -0.03227 -0.19135 55 22 H 1S -0.10598 0.00700 -0.09157 -0.19323 -0.08798 56 23 H 1S -0.11100 -0.02196 -0.10082 -0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 O 1S 0.14364 -0.00056 -0.12565 0.02636 0.15321 2 1PX 0.11169 -0.23597 0.02283 -0.12728 0.31776 3 1PY -0.27359 -0.06625 0.21349 -0.04264 -0.00406 4 1PZ -0.09820 0.21830 -0.10825 -0.11791 0.29412 5 2 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02166 6 1PX -0.05315 -0.09265 0.14227 -0.10805 -0.25466 7 1PY 0.25473 0.06639 -0.09476 0.02867 -0.18047 8 1PZ -0.25139 0.13366 0.03157 -0.05790 -0.20297 9 3 H 1S 0.26671 0.00220 -0.09419 0.08635 0.07218 10 4 C 1S 0.07135 0.01611 -0.04089 -0.03966 0.02165 11 1PX -0.05315 -0.09265 0.14227 0.10805 -0.25465 12 1PY -0.25473 -0.06639 0.09476 0.02867 0.18047 13 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20296 14 5 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07217 15 6 O 1S 0.14364 -0.00056 -0.12565 -0.02635 0.15320 16 1PX 0.11169 -0.23597 0.02283 0.12728 0.31777 17 1PY 0.27359 0.06625 -0.21349 -0.04264 0.00406 18 1PZ -0.09820 0.21830 -0.10824 0.11791 0.29412 19 7 C 1S 0.09886 0.01921 -0.03061 0.00000 -0.14286 20 1PX 0.32121 -0.22119 -0.05172 0.00000 -0.31591 21 1PY 0.00000 0.00000 0.00000 0.15656 0.00000 22 1PZ 0.05330 0.41436 -0.23577 0.00000 -0.15186 23 8 H 1S 0.07024 0.30831 -0.16746 0.00000 -0.15715 24 9 H 1S 0.23987 -0.20489 -0.00456 0.00000 -0.25919 25 10 C 1S 0.01425 0.02936 0.03587 0.23071 -0.01929 26 1PX -0.06884 -0.07036 -0.19175 -0.12890 0.05213 27 1PY -0.06256 -0.03263 -0.19570 -0.13118 -0.06942 28 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04299 29 11 H 1S 0.10089 0.11984 0.21943 0.25447 0.01382 30 12 C 1S -0.02669 -0.01466 0.05583 -0.22117 -0.00934 31 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00534 32 1PY -0.12928 -0.12153 -0.29056 0.17466 -0.02455 33 1PZ -0.03991 -0.06276 0.01508 0.00380 -0.08082 34 13 H 1S 0.07860 0.08651 0.20886 -0.24496 0.01434 35 14 C 1S 0.01425 0.02937 0.03587 -0.23071 -0.01929 36 1PX -0.06884 -0.07036 -0.19175 0.12891 0.05212 37 1PY 0.06256 0.03263 0.19569 -0.13118 0.06942 38 1PZ -0.11714 -0.16557 -0.15873 0.10411 -0.04300 39 15 H 1S 0.10089 0.11984 0.21943 -0.25447 0.01382 40 16 C 1S -0.02669 -0.01466 0.05583 0.22117 -0.00934 41 1PX 0.01838 0.11316 -0.03104 0.13854 -0.00534 42 1PY 0.12928 0.12153 0.29057 0.17466 0.02455 43 1PZ -0.03991 -0.06276 0.01507 -0.00380 -0.08082 44 17 H 1S 0.07860 0.08651 0.20886 0.24496 0.01433 45 18 C 1S 0.03706 -0.02634 0.01675 0.16837 0.00855 46 1PX 0.01445 0.23285 -0.02051 0.00302 0.01562 47 1PY -0.03133 -0.06319 -0.14512 -0.06476 0.02054 48 1PZ 0.12961 0.02849 0.14808 0.17460 0.08609 49 19 H 1S 0.05289 0.16720 0.04683 0.12668 0.02211 50 20 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03352 51 21 C 1S 0.03706 -0.02634 0.01675 -0.16837 0.00856 52 1PX 0.01445 0.23285 -0.02051 -0.00302 0.01562 53 1PY 0.03133 0.06320 0.14512 -0.06476 -0.02054 54 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08609 55 22 H 1S 0.05289 0.16720 0.04683 -0.12668 0.02211 56 23 H 1S 0.07537 -0.08124 0.11862 -0.17287 0.03353 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 O 1S 0.08270 0.00321 0.04432 -0.01777 0.12838 2 1PX -0.27872 0.12090 0.04546 0.06776 -0.01420 3 1PY -0.12350 0.01066 -0.06046 0.07615 -0.29016 4 1PZ -0.16018 -0.06714 0.07991 -0.10102 0.06310 5 2 C 1S 0.19176 -0.03205 0.03618 -0.03519 0.06865 6 1PX -0.17345 -0.05623 -0.03750 -0.02211 -0.08310 7 1PY 0.11846 -0.01999 -0.06592 -0.00344 -0.37828 8 1PZ -0.25297 0.04595 -0.06037 0.03280 0.18573 9 3 H 1S 0.31458 -0.03733 0.01935 -0.02165 -0.23006 10 4 C 1S -0.19176 -0.03205 0.03618 0.03520 0.06865 11 1PX 0.17346 -0.05623 -0.03750 0.02211 -0.08311 12 1PY 0.11845 0.01999 0.06592 -0.00341 0.37828 13 1PZ 0.25297 0.04595 -0.06037 -0.03279 0.18573 14 5 H 1S -0.31458 -0.03733 0.01935 0.02163 -0.23007 15 6 O 1S -0.08270 0.00321 0.04432 0.01778 0.12838 16 1PX 0.27871 0.12090 0.04546 -0.06776 -0.01420 17 1PY -0.12350 -0.01066 0.06046 0.07617 0.29016 18 1PZ 0.16017 -0.06714 0.07990 0.10103 0.06309 19 7 C 1S 0.00000 -0.04239 -0.00936 0.00000 -0.06156 20 1PX 0.00000 0.16947 -0.03564 0.00001 0.35319 21 1PY 0.33311 0.00000 0.00000 -0.03268 0.00000 22 1PZ 0.00000 -0.31609 0.06648 0.00000 0.10018 23 8 H 1S 0.00000 -0.24252 0.03332 0.00000 -0.00030 24 9 H 1S 0.00000 0.16528 -0.04648 0.00001 0.20863 25 10 C 1S -0.05169 0.00179 -0.00946 0.01731 -0.01886 26 1PX 0.03366 0.00218 -0.24120 0.18615 -0.03791 27 1PY 0.02468 0.11413 0.27989 0.02396 -0.16964 28 1PZ 0.07526 -0.12493 -0.07043 0.24705 -0.07115 29 11 H 1S -0.08437 0.01877 0.02541 -0.19947 0.10404 30 12 C 1S 0.11594 0.02141 0.01447 0.08574 0.00381 31 1PX -0.01809 0.20345 0.15325 -0.15800 -0.00611 32 1PY -0.06130 0.01624 -0.04527 0.38784 0.01156 33 1PZ 0.04902 0.02949 0.35747 0.06302 -0.01682 34 13 H 1S 0.09272 0.02011 0.03739 -0.26622 -0.01284 35 14 C 1S 0.05169 0.00179 -0.00946 -0.01731 -0.01886 36 1PX -0.03367 0.00218 -0.24120 -0.18615 -0.03790 37 1PY 0.02468 -0.11413 -0.27990 0.02397 0.16964 38 1PZ -0.07526 -0.12493 -0.07043 -0.24706 -0.07113 39 15 H 1S 0.08437 0.01877 0.02541 0.19947 0.10403 40 16 C 1S -0.11594 0.02141 0.01447 -0.08574 0.00382 41 1PX 0.01809 0.20345 0.15325 0.15799 -0.00613 42 1PY -0.06130 -0.01623 0.04528 0.38784 -0.01159 43 1PZ -0.04902 0.02949 0.35747 -0.06302 -0.01682 44 17 H 1S -0.09272 0.02011 0.03739 0.26622 -0.01286 45 18 C 1S -0.07157 0.02979 -0.00610 0.03422 0.00922 46 1PX -0.03923 0.37889 -0.19591 -0.19723 -0.07124 47 1PY 0.02613 0.00863 -0.26776 0.01275 0.07341 48 1PZ -0.10048 -0.20939 -0.22518 -0.13321 -0.00884 49 19 H 1S -0.08449 0.18897 -0.10311 -0.14745 -0.06236 50 20 H 1S -0.07030 -0.26062 0.04168 0.04027 0.01847 51 21 C 1S 0.07157 0.02979 -0.00610 -0.03422 0.00922 52 1PX 0.03923 0.37889 -0.19591 0.19722 -0.07125 53 1PY 0.02613 -0.00863 0.26776 0.01275 -0.07342 54 1PZ 0.10047 -0.20939 -0.22518 0.13321 -0.00885 55 22 H 1S 0.08449 0.18897 -0.10311 0.14745 -0.06237 56 23 H 1S 0.07030 -0.26062 0.04168 -0.04027 0.01848 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 1 1 O 1S 0.02840 -0.18108 0.07014 0.03587 0.00047 2 1PX 0.00013 -0.24875 -0.19512 0.15023 -0.21366 3 1PY -0.07249 0.52842 -0.27073 -0.08536 -0.00788 4 1PZ -0.00814 0.11979 0.37887 -0.16075 0.27540 5 2 C 1S 0.01088 -0.07850 0.00362 -0.01108 -0.01931 6 1PX 0.00331 -0.06744 0.17478 0.23582 0.05471 7 1PY -0.12820 0.02948 -0.03153 -0.18113 -0.01855 8 1PZ 0.04973 -0.19017 -0.06361 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14 C 1S -0.02209 -0.08067 -0.09323 0.01056 -0.16809 36 1PX -0.00865 -0.09442 0.14019 0.00813 -0.26112 37 1PY -0.01274 0.13671 0.53664 0.00548 -0.11085 38 1PZ -0.01063 -0.03756 0.07870 0.00406 -0.25807 39 15 H 1S 0.01497 -0.10617 -0.07527 -0.00473 -0.13723 40 16 C 1S 0.03135 -0.17598 -0.02100 -0.01075 0.30874 41 1PX 0.00447 -0.11502 0.19568 -0.00411 -0.18060 42 1PY -0.03637 0.13557 0.15533 0.01692 -0.21211 43 1PZ 0.01745 -0.32014 0.19975 0.00332 -0.11325 44 17 H 1S 0.01038 0.00199 -0.16733 -0.00730 -0.02036 45 18 C 1S -0.05750 -0.27267 -0.03012 0.01627 -0.05819 46 1PX -0.09067 0.09635 -0.06508 0.05162 -0.13999 47 1PY 0.03134 -0.15985 -0.14991 -0.00951 0.02727 48 1PZ 0.03417 0.41108 -0.08436 -0.01296 0.14297 49 19 H 1S 0.10004 -0.05180 0.06768 -0.05457 0.17877 50 20 H 1S -0.04354 -0.07210 -0.01842 0.03376 -0.15624 51 21 C 1S -0.05749 0.27267 0.03012 0.01627 -0.05819 52 1PX -0.09068 -0.09635 0.06508 0.05162 -0.13999 53 1PY -0.03135 -0.15985 -0.14991 0.00951 -0.02726 54 1PZ 0.03416 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0.00729 0.00393 0.01492 17 1PY 0.01182 0.04690 0.05373 -0.01101 -0.01363 18 1PZ 0.01087 -0.06295 -0.02686 0.00334 0.00599 19 7 C 1S -0.04663 0.07709 0.00000 0.00000 0.00082 20 1PX 0.00432 -0.02592 0.00000 0.00000 0.01176 21 1PY 0.00000 0.00000 0.05828 -0.01135 0.00000 22 1PZ -0.09267 -0.00558 0.00000 0.00000 0.02576 23 8 H 1S 0.13183 -0.04748 0.00000 0.00000 -0.03074 24 9 H 1S 0.00035 -0.02404 0.00000 0.00000 -0.00366 25 10 C 1S -0.04254 -0.04744 -0.05173 -0.41139 -0.17386 26 1PX -0.12527 -0.01526 -0.02697 -0.12981 0.04907 27 1PY 0.03201 0.02175 0.00567 -0.04707 0.09447 28 1PZ -0.14399 0.00548 -0.02691 -0.08503 0.05061 29 11 H 1S -0.11816 0.03728 0.01894 0.18669 0.22846 30 12 C 1S 0.17502 -0.02303 0.06701 0.33511 -0.16753 31 1PX -0.11656 -0.00411 -0.02393 -0.12704 -0.11203 32 1PY 0.05908 0.10410 -0.02184 -0.00553 0.31628 33 1PZ -0.00175 -0.01718 -0.02746 -0.12876 -0.00108 34 13 H 1S -0.06436 0.10236 -0.05965 -0.25950 0.41765 35 14 C 1S -0.04254 -0.04744 0.05173 0.41139 -0.17386 36 1PX 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0.00350 18 1PZ -0.00369 -0.00978 -0.00165 0.01180 0.00204 19 7 C 1S 0.00000 0.02495 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00725 0.00000 0.00000 0.00000 21 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 22 1PZ 0.00000 0.02460 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 -0.05200 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 25 10 C 1S -0.04181 -0.20581 -0.31083 0.03028 -0.08653 26 1PX -0.00138 0.08888 0.15961 0.15226 -0.20057 27 1PY 0.09054 0.17999 -0.10871 0.02326 -0.25336 28 1PZ -0.01828 0.10946 0.19187 0.14807 -0.24510 29 11 H 1S 0.06351 0.33004 0.35429 0.14230 -0.27490 30 12 C 1S 0.09362 0.18458 -0.18507 -0.09369 0.00781 31 1PX -0.07725 -0.02562 -0.05276 0.08329 -0.07872 32 1PY -0.05228 -0.20408 0.20876 -0.04556 0.32543 33 1PZ -0.00142 -0.03750 -0.03991 0.08572 0.03260 34 13 H 1S -0.10289 -0.30090 0.29254 0.01167 0.25918 35 14 C 1S 0.04181 -0.20582 0.31083 -0.03028 0.08652 36 1PX 0.00138 0.08888 -0.15961 -0.15226 0.20057 37 1PY 0.09054 -0.17998 -0.10872 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0.000000 13 H 0.870179 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201372 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862204 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258254 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 O -0.425839 2 C 0.006906 3 H 0.176747 4 C 0.006907 5 H 0.176746 6 O -0.425838 7 C 0.208686 8 H 0.123784 9 H 0.128151 10 C -0.201374 11 H 0.142134 12 C -0.080794 13 H 0.129821 14 C -0.201372 15 H 0.142134 16 C -0.080796 17 H 0.129821 18 C -0.258255 19 H 0.142546 20 H 0.137796 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425839 2 C 0.183653 4 C 0.183653 6 O -0.425838 7 C 0.460621 10 C -0.059240 12 C 0.049027 14 C -0.059238 16 C 0.049025 18 C 0.022087 21 C 0.022088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650004725D+02 E-N=-6.904638450237D+02 KE=-3.754907343621D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971860 -0.974434 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619383 13 O -0.624523 -0.617283 14 O -0.599625 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500863 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474262 -0.404818 24 O -0.463245 -0.468009 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907343621D+01 1\1\GINC-CX1-140-3-4\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\19-Oct-2017\0\\# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full\\Title Card Required\\0,1\O,1.6970245367,-1.1653981554, -0.1996114861\C,0.6284764531,0.7009683825,-0.9957123908\H,0.368463435, 1.4177509671,-1.7512637797\C,0.6280666005,-0.6998905244,-0.9967642089\ H,0.3676407812,-1.4153835961,-1.7533955089\O,1.6977035746,1.1646541928 ,-0.1978610127\C,2.3613688581,-0.0009847416,0.3591096654\H,2.218418530 5,-0.0017602923,1.4473270491\H,3.4033180488,-0.0010276785,0.0121742826 \C,-2.0236135732,-0.7020721748,-0.7031037714\H,-2.6184232809,-1.246458 5429,-1.4296189272\C,-1.0945207135,-1.354600235,0.0999774086\H,-0.9354 50484,-2.428427019,0.0063033281\C,-2.0232059863,0.7042554562,-0.702044 7142\H,-2.6176992777,1.2500797923,-1.4277396625\C,-1.093737359,1.35503 50647,0.102018683\H,-0.9340408401,2.4289082286,0.0099588074\C,-0.70335 30867,-0.7713823113,1.4338433614\H,0.2879184153,-1.1617658251,1.740374 06\H,-1.4221548092,-1.1435124036,2.1935990882\C,-0.7029047753,0.769582 5034,1.4350031962\H,0.288594936,1.1589271148,1.7421169838\H,-1.4214869 838,1.1409867976,2.1953215487\\Version=ES64L-G09RevD.01\State=1-A\HF=- 0.005433\RMSD=8.998e-09\RMSF=1.103e-07\Dipole=0.0267118,-0.0000757,0.0 923276\PG=C01 [X(C9H12O2)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 15:03:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.6970245367,-1.1653981554,-0.1996114861 C,0,0.6284764531,0.7009683825,-0.9957123908 H,0,0.368463435,1.4177509671,-1.7512637797 C,0,0.6280666005,-0.6998905244,-0.9967642089 H,0,0.3676407812,-1.4153835961,-1.7533955089 O,0,1.6977035746,1.1646541928,-0.1978610127 C,0,2.3613688581,-0.0009847416,0.3591096654 H,0,2.2184185305,-0.0017602923,1.4473270491 H,0,3.4033180488,-0.0010276785,0.0121742826 C,0,-2.0236135732,-0.7020721748,-0.7031037714 H,0,-2.6184232809,-1.2464585429,-1.4296189272 C,0,-1.0945207135,-1.354600235,0.0999774086 H,0,-0.935450484,-2.428427019,0.0063033281 C,0,-2.0232059863,0.7042554562,-0.7020447142 H,0,-2.6176992777,1.2500797923,-1.4277396625 C,0,-1.093737359,1.3550350647,0.102018683 H,0,-0.9340408401,2.4289082286,0.0099588074 C,0,-0.7033530867,-0.7713823113,1.4338433614 H,0,0.2879184153,-1.1617658251,1.74037406 H,0,-1.4221548092,-1.1435124036,2.1935990882 C,0,-0.7029047753,0.7695825034,1.4350031962 H,0,0.288594936,1.1589271148,1.7421169838 H,0,-1.4214869838,1.1409867976,2.1953215487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4124 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1445 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0734 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4524 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0982 calculate D2E/DX2 analytically ! ! R12 R(8,19) 2.2712 calculate D2E/DX2 analytically ! ! R13 R(8,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3907 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5074 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.4022 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.8477 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.2087 calculate D2E/DX2 analytically ! ! A4 A(3,2,16) 87.8283 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.2048 calculate D2E/DX2 analytically ! ! A6 A(4,2,16) 107.7671 calculate D2E/DX2 analytically ! ! A7 A(6,2,16) 102.6312 calculate D2E/DX2 analytically ! ! A8 A(1,4,2) 109.2048 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 111.2086 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 102.6313 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 131.8476 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 107.7672 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 87.8286 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 107.4022 calculate D2E/DX2 analytically ! ! A15 A(1,7,6) 106.6728 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.7402 calculate D2E/DX2 analytically ! ! A17 A(1,7,9) 108.2059 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7401 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.2059 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 115.8997 calculate D2E/DX2 analytically ! ! A21 A(7,8,19) 103.8272 calculate D2E/DX2 analytically ! ! A22 A(7,8,22) 103.8273 calculate D2E/DX2 analytically ! ! A23 A(19,8,22) 61.4473 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.1543 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.1484 calculate D2E/DX2 analytically ! ! A26 A(12,10,14) 117.9429 calculate D2E/DX2 analytically ! ! A27 A(4,12,10) 95.6278 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 98.0274 calculate D2E/DX2 analytically ! ! A29 A(4,12,18) 97.2373 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.6855 calculate D2E/DX2 analytically ! ! A31 A(10,12,18) 120.1864 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 114.8025 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 120.1483 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 117.943 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1543 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.6276 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 98.0274 calculate D2E/DX2 analytically ! ! A38 A(2,16,21) 97.2371 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6856 calculate D2E/DX2 analytically ! ! A40 A(14,16,21) 120.1865 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 114.8025 calculate D2E/DX2 analytically ! ! A42 A(12,18,19) 109.9046 calculate D2E/DX2 analytically ! ! A43 A(12,18,20) 107.9311 calculate D2E/DX2 analytically ! ! A44 A(12,18,21) 112.8075 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.765 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 110.5898 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 109.5656 calculate D2E/DX2 analytically ! ! A48 A(8,19,18) 122.9909 calculate D2E/DX2 analytically ! ! A49 A(16,21,18) 112.8075 calculate D2E/DX2 analytically ! ! A50 A(16,21,22) 109.9046 calculate D2E/DX2 analytically ! ! A51 A(16,21,23) 107.9311 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5657 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7649 calculate D2E/DX2 analytically ! ! A55 A(8,22,21) 122.991 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 2.0724 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 155.3202 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,12) -112.0827 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -3.2786 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 113.8352 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -119.4995 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) 145.7134 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,12) -103.5068 calculate D2E/DX2 analytically ! ! D10 D(6,2,4,1) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,5) -145.7129 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,12) 110.7797 calculate D2E/DX2 analytically ! ! D13 D(16,2,4,1) -110.7798 calculate D2E/DX2 analytically ! ! D14 D(16,2,4,5) 103.5074 calculate D2E/DX2 analytically ! ! D15 D(16,2,4,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) -155.3206 calculate D2E/DX2 analytically ! ! D17 D(4,2,6,7) -2.0723 calculate D2E/DX2 analytically ! ! D18 D(16,2,6,7) 112.0827 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 75.2815 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -46.8436 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,21) -163.264 calculate D2E/DX2 analytically ! ! D22 D(4,2,16,14) -58.2631 calculate D2E/DX2 analytically ! ! D23 D(4,2,16,17) 179.6118 calculate D2E/DX2 analytically ! ! D24 D(4,2,16,21) 63.1914 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,14) -173.4642 calculate D2E/DX2 analytically ! ! D26 D(6,2,16,17) 64.4107 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,21) -52.0097 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,10) 173.4642 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) -64.4107 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,18) 52.0097 calculate D2E/DX2 analytically ! ! D31 D(2,4,12,10) 58.2631 calculate D2E/DX2 analytically ! ! D32 D(2,4,12,13) -179.6118 calculate D2E/DX2 analytically ! ! D33 D(2,4,12,18) -63.1914 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,10) -75.2815 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 46.8436 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,18) 163.264 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,1) 3.2785 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) -113.8353 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) 119.4994 calculate D2E/DX2 analytically ! ! D40 D(1,7,8,19) -26.1481 calculate D2E/DX2 analytically ! ! D41 D(1,7,8,22) -89.6388 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,19) 89.6389 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,22) 26.1482 calculate D2E/DX2 analytically ! ! D44 D(9,7,8,19) -148.2547 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,22) 148.2547 calculate D2E/DX2 analytically ! ! D46 D(7,8,19,18) -69.2861 calculate D2E/DX2 analytically ! ! D47 D(22,8,19,18) 29.1252 calculate D2E/DX2 analytically ! ! D48 D(7,8,22,21) 69.2862 calculate D2E/DX2 analytically ! ! D49 D(19,8,22,21) -29.1251 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,4) 103.6012 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) 0.7955 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,18) -154.6414 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,4) -66.4618 calculate D2E/DX2 analytically ! ! D54 D(14,10,12,13) -169.2675 calculate D2E/DX2 analytically ! ! D55 D(14,10,12,18) 35.2956 calculate D2E/DX2 analytically ! ! D56 D(11,10,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(11,10,14,16) -170.167 calculate D2E/DX2 analytically ! ! D58 D(12,10,14,15) 170.1669 calculate D2E/DX2 analytically ! ! D59 D(12,10,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D60 D(4,12,18,19) -56.6916 calculate D2E/DX2 analytically ! ! D61 D(4,12,18,20) -171.5813 calculate D2E/DX2 analytically ! ! D62 D(4,12,18,21) 67.2264 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,19) -157.5411 calculate D2E/DX2 analytically ! ! D64 D(10,12,18,20) 87.5692 calculate D2E/DX2 analytically ! ! D65 D(10,12,18,21) -33.6232 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,19) 45.651 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,20) -69.2387 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,21) 169.569 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,2) 66.4617 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,17) 169.2672 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,21) -35.2954 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) -103.6014 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.7959 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,21) 154.6416 calculate D2E/DX2 analytically ! ! D75 D(2,16,21,18) -67.2264 calculate D2E/DX2 analytically ! ! D76 D(2,16,21,22) 56.6916 calculate D2E/DX2 analytically ! ! D77 D(2,16,21,23) 171.5813 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,18) 33.6228 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,22) 157.5407 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,23) -87.5696 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,18) -169.5688 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,22) -45.6509 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,23) 69.2388 calculate D2E/DX2 analytically ! ! D84 D(12,18,19,8) 98.6507 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,8) -145.0889 calculate D2E/DX2 analytically ! ! D86 D(21,18,19,8) -26.5486 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,16) 0.0002 calculate D2E/DX2 analytically ! ! D88 D(12,18,21,22) -123.5392 calculate D2E/DX2 analytically ! ! D89 D(12,18,21,23) 120.2591 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,16) 123.5396 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.0002 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -116.2015 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,16) -120.2586 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 116.202 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0002 calculate D2E/DX2 analytically ! ! D96 D(16,21,22,8) -98.651 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,8) 26.5483 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,8) 145.0886 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 8 0 1.697025 -1.165398 -0.199611 2 6 0 0.628476 0.700968 -0.995712 3 1 0 0.368463 1.417751 -1.751264 4 6 0 0.628067 -0.699891 -0.996764 5 1 0 0.367641 -1.415384 -1.753396 6 8 0 1.697704 1.164654 -0.197861 7 6 0 2.361369 -0.000985 0.359110 8 1 0 2.218419 -0.001760 1.447327 9 1 0 3.403318 -0.001028 0.012174 10 6 0 -2.023614 -0.702072 -0.703104 11 1 0 -2.618423 -1.246459 -1.429619 12 6 0 -1.094521 -1.354600 0.099977 13 1 0 -0.935450 -2.428427 0.006303 14 6 0 -2.023206 0.704255 -0.702045 15 1 0 -2.617699 1.250080 -1.427740 16 6 0 -1.093737 1.355035 0.102019 17 1 0 -0.934041 2.428908 0.009959 18 6 0 -0.703353 -0.771382 1.433843 19 1 0 0.287918 -1.161766 1.740374 20 1 0 -1.422155 -1.143512 2.193599 21 6 0 -0.702905 0.769583 1.435003 22 1 0 0.288595 1.158927 1.742117 23 1 0 -1.421487 1.140987 2.195322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.293228 0.000000 3 H 3.293229 1.073425 0.000000 4 C 1.412381 1.400859 2.262978 0.000000 5 H 2.060097 2.262977 2.833135 1.073426 0.000000 6 O 2.330053 1.412380 2.060096 2.293228 3.293228 7 C 1.452371 2.308939 3.230814 2.308939 3.230813 8 H 2.082861 2.998364 3.958324 2.998364 3.958325 9 H 2.076547 3.034531 3.785893 3.034532 3.785892 10 C 3.783031 3.014585 3.363677 2.667892 2.707402 11 H 4.488048 3.810919 4.015341 3.320511 3.008313 12 C 2.813943 2.897347 3.640515 2.144480 2.361483 13 H 2.927041 3.639096 4.425191 2.537433 2.412642 14 C 4.193824 2.667896 2.707401 3.014587 3.363682 15 H 5.095064 3.320516 3.008313 3.810921 4.015346 16 C 3.772521 2.144490 2.361487 2.897353 3.640523 17 H 4.459312 2.537442 2.412646 3.639101 4.425198 18 C 2.930057 3.137567 4.010736 2.772299 3.423486 19 H 2.397736 3.327451 4.341881 2.796597 3.503870 20 H 3.931567 4.216504 5.032726 3.818197 4.342355 21 C 3.489380 2.772303 3.423485 3.137567 4.010739 22 H 3.340130 2.796597 3.503866 3.327449 4.341881 23 H 4.558534 3.818202 4.342356 4.216505 5.032730 6 7 8 9 10 6 O 0.000000 7 C 1.452371 0.000000 8 H 2.082861 1.097567 0.000000 9 H 2.076548 1.098190 1.861089 0.000000 10 C 4.193822 4.565949 4.807247 5.518575 0.000000 11 H 5.095061 5.435907 5.763777 6.315951 1.085348 12 C 3.772515 3.720564 3.823754 4.697917 1.390664 13 H 4.459307 4.109254 4.232275 4.971641 2.160476 14 C 3.783033 4.565951 4.807248 5.518577 1.406328 15 H 4.488051 5.435910 5.763779 6.315954 2.165394 16 C 2.813950 3.720570 3.823758 4.697924 2.396786 17 H 2.927047 4.109259 4.232278 4.971647 3.390968 18 C 3.489380 3.337826 3.021465 4.413540 2.512854 19 H 3.340132 2.748545 2.271194 3.746959 3.394861 20 H 4.558534 4.357267 3.887711 5.417479 2.991239 21 C 2.930059 3.337828 3.021465 4.413541 2.912308 22 H 2.397735 2.748544 2.271193 3.746958 3.845612 23 H 3.931569 4.357267 3.887709 5.417478 3.487161 11 12 13 14 15 11 H 0.000000 12 C 2.161860 0.000000 13 H 2.508250 1.089579 0.000000 14 C 2.165394 2.396786 3.390969 0.000000 15 H 2.496539 3.382063 4.291603 1.085348 0.000000 16 C 3.382063 2.709636 3.787981 1.390663 2.161859 17 H 4.291602 3.787980 4.857337 2.160476 2.508250 18 C 3.477443 1.507433 2.199440 2.912308 3.992454 19 H 4.301494 2.153886 2.471450 3.845613 4.929154 20 H 3.816984 2.129590 2.583050 3.487157 4.502522 21 C 3.992454 2.539254 3.510346 2.512854 3.477443 22 H 4.929152 3.305670 4.168986 3.394860 4.301493 23 H 4.502527 3.274955 4.215299 2.991242 3.816988 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 2.539253 3.510345 0.000000 19 H 3.305672 4.168988 1.108593 0.000000 20 H 3.274951 4.215297 1.110129 1.769208 0.000000 21 C 1.507432 2.199440 1.540965 2.192051 2.180073 22 H 2.153886 2.471449 2.192051 2.320694 2.903744 23 H 2.129590 2.583052 2.180074 2.903741 2.284500 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 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 8 0 1.697334 -1.165026 -0.198743 2 6 0 0.628231 0.700426 -0.996241 3 1 0 0.368000 1.416562 -1.752330 4 6 0 0.628231 -0.700433 -0.996234 5 1 0 0.368006 -1.416574 -1.752322 6 8 0 1.697332 1.165027 -0.198752 7 6 0 2.361344 0.000004 0.359091 8 1 0 2.218406 0.000008 1.447310 9 1 0 3.403289 0.000003 0.012144 10 6 0 -2.023445 -0.703168 -0.702542 11 1 0 -2.618104 -1.248277 -1.428639 12 6 0 -1.094152 -1.354818 0.101021 13 1 0 -0.934769 -2.428669 0.008156 14 6 0 -2.023449 0.703160 -0.702545 15 1 0 -2.618110 1.248262 -1.428645 16 6 0 -1.094162 1.354818 0.101016 17 1 0 -0.934780 2.428668 0.008143 18 6 0 -0.703140 -0.770478 1.434442 19 1 0 0.288249 -1.160340 1.741256 20 1 0 -1.421825 -1.142245 2.194487 21 6 0 -0.703143 0.770487 1.434438 22 1 0 0.288247 1.160353 1.741246 23 1 0 -1.421825 1.142255 2.194483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000300 1.0978067 1.0231865 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.207496426925 -2.201579723388 -0.375569271219 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 C2 Shell 2 SP 6 bf 5 - 8 1.187184736825 1.323613841149 -1.882622246502 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 H3 Shell 3 S 6 bf 9 - 9 0.695419065633 2.676914023725 -3.311424491524 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 C4 Shell 4 SP 6 bf 10 - 13 1.187184461141 -1.323626703108 -1.882610353025 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 H5 Shell 5 S 6 bf 14 - 14 0.695430305436 -2.676936139709 -3.311408949744 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 O6 Shell 6 SP 6 bf 15 - 18 3.207491838189 2.201582519435 -0.375587198656 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 C7 Shell 7 SP 6 bf 19 - 22 4.462293554978 0.000006685750 0.678583888669 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 23 - 23 4.192180258642 0.000015387739 2.735020348766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.431284702217 0.000006211451 0.022948597376 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 C10 Shell 10 SP 6 bf 25 - 28 -3.823757169146 -1.328795804618 -1.327611874819 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 H11 Shell 11 S 6 bf 29 - 29 -4.947499197835 -2.358902359860 -2.699736175553 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 30 - 33 -2.067648389274 -2.560234940572 0.190902354511 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 34 - 34 -1.766457727521 -4.589518602471 0.015413323584 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 C14 Shell 14 SP 6 bf 35 - 38 -3.823764197382 1.328779136119 -1.327617894096 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 H15 Shell 15 S 6 bf 39 - 39 -4.947510828820 2.358872908828 -2.699748359259 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 C16 Shell 16 SP 6 bf 40 - 43 -2.067665637675 2.560235362842 0.190892156842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.766478461551 4.589517736882 0.015387972419 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 C18 Shell 18 SP 6 bf 45 - 48 -1.328742601502 -1.455993041005 2.710702006602 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 H19 Shell 19 S 6 bf 49 - 49 0.544711290121 -2.192725334430 3.290496554228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -2.686859045479 -2.158529590119 4.146978659033 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 C21 Shell 21 SP 6 bf 51 - 54 -1.328747083444 1.456009387366 2.710694252513 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 0.544707117168 2.192750183643 3.290477719443 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 -2.686859646051 2.158549662414 4.146972816057 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 383.3650004725 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) = -0.543300779577E-02 A.U. after 2 cycles NFock= 1 Conv=0.56D-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=9.30D-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=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-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. 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 -- -1.16990 -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 -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 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 0.15900 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 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 2 1PX -0.05742 -0.03528 -0.05467 -0.16515 0.14870 3 1PY 0.21080 -0.05206 0.08858 -0.04778 0.05374 4 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 5 2 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 6 1PX 0.13048 -0.09778 -0.11555 -0.00271 -0.01709 7 1PY -0.07006 -0.01764 -0.11104 -0.07827 0.04172 8 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 9 3 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 10 4 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 11 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 12 1PY 0.07006 0.01763 -0.11104 0.07827 -0.04171 13 1PZ 0.10478 -0.00691 0.08467 -0.04912 0.00418 14 5 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 15 6 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 16 1PX -0.05742 -0.03528 0.05467 -0.16515 0.14870 17 1PY -0.21080 0.05206 0.08858 0.04778 -0.05374 18 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 19 7 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 20 1PX -0.15156 0.02325 0.00000 -0.02437 0.03454 21 1PY 0.00000 0.00000 -0.25060 0.00000 0.00000 22 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 23 8 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 24 9 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 25 10 C 1S 0.05037 0.35476 0.01502 0.14091 0.38462 26 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 27 1PY 0.00886 0.06370 -0.01133 0.03196 0.09504 28 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 29 11 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 30 12 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04373 31 1PX 0.01825 -0.03886 0.01517 -0.02024 -0.12740 32 1PY 0.02592 0.10882 -0.00250 -0.00167 0.03213 33 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 34 13 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 35 14 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 36 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01172 37 1PY -0.00886 -0.06370 -0.01133 -0.03196 -0.09503 38 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 39 15 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 40 16 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 41 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 42 1PY -0.02592 -0.10882 -0.00250 0.00167 -0.03213 43 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 44 17 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 45 18 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 46 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03093 47 1PY 0.01308 0.04998 -0.01502 -0.05625 -0.05012 48 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 49 19 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 50 20 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 51 21 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 52 1PX 0.01142 -0.03523 -0.00482 -0.00652 -0.03093 53 1PY -0.01308 -0.04998 -0.01502 0.05625 0.05012 54 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 55 22 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 56 23 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 O 1S -0.09094 -0.37412 0.10978 -0.04681 0.03742 2 1PX -0.05511 0.09073 0.28286 -0.11639 0.01520 3 1PY -0.02226 0.16765 0.06253 -0.02359 -0.03605 4 1PZ -0.02397 0.07009 0.24510 -0.06973 0.03434 5 2 C 1S -0.08252 0.26145 0.33697 -0.09356 -0.04195 6 1PX 0.05058 -0.11499 0.02722 -0.02451 -0.06284 7 1PY -0.05901 -0.21538 0.22900 -0.06339 0.08145 8 1PZ -0.00119 -0.11224 -0.03618 -0.00896 0.03022 9 3 H 1S -0.07185 0.10569 0.25180 -0.05403 0.01553 10 4 C 1S 0.08250 0.26145 -0.33696 0.09356 -0.04195 11 1PX -0.05058 -0.11499 -0.02722 0.02451 -0.06284 12 1PY -0.05901 0.21538 0.22901 -0.06339 -0.08145 13 1PZ 0.00119 -0.11225 0.03617 0.00896 0.03022 14 5 H 1S 0.07184 0.10569 -0.25180 0.05403 0.01553 15 6 O 1S 0.09095 -0.37412 -0.10978 0.04681 0.03742 16 1PX 0.05512 0.09074 -0.28286 0.11639 0.01520 17 1PY -0.02226 -0.16765 0.06253 -0.02359 0.03605 18 1PZ 0.02398 0.07009 -0.24510 0.06974 0.03434 19 7 C 1S 0.00001 0.43115 0.00000 0.00000 0.04224 20 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 21 1PY 0.06684 0.00000 -0.27616 0.10148 0.00000 22 1PZ 0.00000 0.08085 0.00000 0.00000 0.01772 23 8 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 24 9 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 25 10 C 1S 0.23772 -0.07765 -0.00975 -0.29741 -0.19335 26 1PX 0.07875 0.02542 -0.00871 -0.01659 0.17510 27 1PY -0.16944 -0.01739 0.00562 0.19922 -0.22350 28 1PZ 0.06391 -0.01098 0.02738 0.01128 0.15041 29 11 H 1S 0.10908 -0.03512 -0.01379 -0.19244 -0.13855 30 12 C 1S 0.45395 -0.02355 0.05756 -0.06512 0.36561 31 1PX -0.03381 0.04073 -0.02487 0.17617 0.02622 32 1PY -0.01883 0.00080 0.00321 -0.00865 -0.13715 33 1PZ 0.00205 -0.01771 0.11102 0.23802 -0.01592 34 13 H 1S 0.21778 -0.00843 0.01280 -0.01915 0.25249 35 14 C 1S -0.23770 -0.07765 0.00975 0.29741 -0.19335 36 1PX -0.07875 0.02542 0.00871 0.01659 0.17510 37 1PY -0.16944 0.01739 0.00562 0.19922 0.22350 38 1PZ -0.06391 -0.01098 -0.02738 -0.01128 0.15041 39 15 H 1S -0.10907 -0.03512 0.01379 0.19244 -0.13855 40 16 C 1S -0.45395 -0.02355 -0.05756 0.06513 0.36561 41 1PX 0.03381 0.04073 0.02487 -0.17616 0.02622 42 1PY -0.01884 -0.00080 0.00321 -0.00865 0.13715 43 1PZ -0.00206 -0.01771 -0.11102 -0.23802 -0.01592 44 17 H 1S -0.21778 -0.00843 -0.01280 0.01916 0.25249 45 18 C 1S 0.23451 -0.02637 0.17097 0.31602 -0.15477 46 1PX -0.02802 0.02641 -0.01190 0.02754 -0.03888 47 1PY -0.13935 -0.00032 -0.09396 -0.17132 -0.15152 48 1PZ -0.07890 -0.00224 0.00724 0.03227 -0.19135 49 19 H 1S 0.10598 0.00700 0.09157 0.19323 -0.08798 50 20 H 1S 0.11099 -0.02196 0.10082 0.17611 -0.10277 51 21 C 1S -0.23452 -0.02637 -0.17096 -0.31602 -0.15476 52 1PX 0.02801 0.02641 0.01191 -0.02754 -0.03888 53 1PY -0.13935 0.00032 -0.09397 -0.17132 0.15152 54 1PZ 0.07890 -0.00224 -0.00724 -0.03227 -0.19135 55 22 H 1S -0.10598 0.00700 -0.09157 -0.19323 -0.08798 56 23 H 1S -0.11100 -0.02196 -0.10082 -0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 O 1S 0.14364 -0.00056 -0.12565 0.02636 0.15321 2 1PX 0.11169 -0.23597 0.02283 -0.12728 0.31776 3 1PY -0.27359 -0.06625 0.21349 -0.04264 -0.00406 4 1PZ -0.09820 0.21830 -0.10825 -0.11791 0.29412 5 2 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02166 6 1PX -0.05315 -0.09265 0.14227 -0.10805 -0.25466 7 1PY 0.25473 0.06639 -0.09476 0.02867 -0.18047 8 1PZ -0.25139 0.13366 0.03157 -0.05790 -0.20297 9 3 H 1S 0.26671 0.00220 -0.09419 0.08635 0.07218 10 4 C 1S 0.07135 0.01611 -0.04089 -0.03966 0.02165 11 1PX -0.05315 -0.09265 0.14227 0.10805 -0.25465 12 1PY -0.25473 -0.06639 0.09476 0.02867 0.18047 13 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20296 14 5 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07217 15 6 O 1S 0.14364 -0.00056 -0.12565 -0.02635 0.15320 16 1PX 0.11169 -0.23597 0.02283 0.12728 0.31777 17 1PY 0.27359 0.06625 -0.21349 -0.04264 0.00406 18 1PZ -0.09820 0.21830 -0.10824 0.11791 0.29412 19 7 C 1S 0.09886 0.01921 -0.03061 0.00000 -0.14286 20 1PX 0.32121 -0.22119 -0.05172 0.00000 -0.31591 21 1PY 0.00000 0.00000 0.00000 0.15656 0.00000 22 1PZ 0.05330 0.41436 -0.23577 0.00000 -0.15186 23 8 H 1S 0.07024 0.30831 -0.16746 0.00000 -0.15715 24 9 H 1S 0.23987 -0.20489 -0.00456 0.00000 -0.25919 25 10 C 1S 0.01425 0.02936 0.03587 0.23071 -0.01929 26 1PX -0.06884 -0.07036 -0.19175 -0.12890 0.05213 27 1PY -0.06256 -0.03263 -0.19570 -0.13118 -0.06942 28 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04299 29 11 H 1S 0.10089 0.11984 0.21943 0.25447 0.01382 30 12 C 1S -0.02669 -0.01466 0.05583 -0.22117 -0.00934 31 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00534 32 1PY -0.12928 -0.12153 -0.29056 0.17466 -0.02455 33 1PZ -0.03991 -0.06276 0.01508 0.00380 -0.08082 34 13 H 1S 0.07860 0.08651 0.20886 -0.24496 0.01434 35 14 C 1S 0.01425 0.02937 0.03587 -0.23071 -0.01929 36 1PX -0.06884 -0.07036 -0.19175 0.12891 0.05212 37 1PY 0.06256 0.03263 0.19569 -0.13118 0.06942 38 1PZ -0.11714 -0.16557 -0.15873 0.10411 -0.04300 39 15 H 1S 0.10089 0.11984 0.21943 -0.25447 0.01382 40 16 C 1S -0.02669 -0.01466 0.05583 0.22117 -0.00934 41 1PX 0.01838 0.11316 -0.03104 0.13854 -0.00534 42 1PY 0.12928 0.12153 0.29057 0.17466 0.02455 43 1PZ -0.03991 -0.06276 0.01507 -0.00380 -0.08082 44 17 H 1S 0.07860 0.08651 0.20886 0.24496 0.01433 45 18 C 1S 0.03706 -0.02634 0.01675 0.16837 0.00855 46 1PX 0.01445 0.23285 -0.02051 0.00302 0.01562 47 1PY -0.03133 -0.06319 -0.14512 -0.06476 0.02054 48 1PZ 0.12961 0.02849 0.14808 0.17460 0.08609 49 19 H 1S 0.05289 0.16720 0.04683 0.12668 0.02211 50 20 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03352 51 21 C 1S 0.03706 -0.02634 0.01675 -0.16837 0.00856 52 1PX 0.01445 0.23285 -0.02051 -0.00302 0.01562 53 1PY 0.03133 0.06320 0.14512 -0.06476 -0.02054 54 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08609 55 22 H 1S 0.05289 0.16720 0.04683 -0.12668 0.02211 56 23 H 1S 0.07537 -0.08124 0.11862 -0.17287 0.03353 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 O 1S 0.08270 0.00321 0.04432 -0.01777 0.12838 2 1PX -0.27872 0.12090 0.04546 0.06776 -0.01420 3 1PY -0.12350 0.01066 -0.06046 0.07615 -0.29016 4 1PZ -0.16018 -0.06714 0.07991 -0.10102 0.06310 5 2 C 1S 0.19176 -0.03205 0.03618 -0.03519 0.06865 6 1PX -0.17345 -0.05623 -0.03750 -0.02211 -0.08310 7 1PY 0.11846 -0.01999 -0.06592 -0.00344 -0.37828 8 1PZ -0.25297 0.04595 -0.06037 0.03280 0.18573 9 3 H 1S 0.31458 -0.03733 0.01935 -0.02165 -0.23006 10 4 C 1S -0.19176 -0.03205 0.03618 0.03520 0.06865 11 1PX 0.17346 -0.05623 -0.03750 0.02211 -0.08311 12 1PY 0.11845 0.01999 0.06592 -0.00341 0.37828 13 1PZ 0.25297 0.04595 -0.06037 -0.03279 0.18573 14 5 H 1S -0.31458 -0.03733 0.01935 0.02163 -0.23007 15 6 O 1S -0.08270 0.00321 0.04432 0.01778 0.12838 16 1PX 0.27871 0.12090 0.04546 -0.06776 -0.01420 17 1PY -0.12350 -0.01066 0.06046 0.07617 0.29016 18 1PZ 0.16017 -0.06714 0.07990 0.10103 0.06309 19 7 C 1S 0.00000 -0.04239 -0.00936 0.00000 -0.06156 20 1PX 0.00000 0.16947 -0.03564 0.00001 0.35319 21 1PY 0.33311 0.00000 0.00000 -0.03268 0.00000 22 1PZ 0.00000 -0.31609 0.06648 0.00000 0.10018 23 8 H 1S 0.00000 -0.24252 0.03332 0.00000 -0.00030 24 9 H 1S 0.00000 0.16528 -0.04648 0.00001 0.20863 25 10 C 1S -0.05169 0.00179 -0.00946 0.01731 -0.01886 26 1PX 0.03366 0.00218 -0.24120 0.18615 -0.03791 27 1PY 0.02468 0.11413 0.27989 0.02396 -0.16964 28 1PZ 0.07526 -0.12493 -0.07043 0.24705 -0.07115 29 11 H 1S -0.08437 0.01877 0.02541 -0.19947 0.10404 30 12 C 1S 0.11594 0.02141 0.01447 0.08574 0.00381 31 1PX -0.01809 0.20345 0.15325 -0.15800 -0.00611 32 1PY -0.06130 0.01624 -0.04527 0.38784 0.01156 33 1PZ 0.04902 0.02949 0.35747 0.06302 -0.01682 34 13 H 1S 0.09272 0.02011 0.03739 -0.26622 -0.01284 35 14 C 1S 0.05169 0.00179 -0.00946 -0.01731 -0.01886 36 1PX -0.03367 0.00218 -0.24120 -0.18615 -0.03790 37 1PY 0.02468 -0.11413 -0.27990 0.02397 0.16964 38 1PZ -0.07526 -0.12493 -0.07043 -0.24706 -0.07113 39 15 H 1S 0.08437 0.01877 0.02541 0.19947 0.10403 40 16 C 1S -0.11594 0.02141 0.01447 -0.08574 0.00382 41 1PX 0.01809 0.20345 0.15325 0.15799 -0.00613 42 1PY -0.06130 -0.01623 0.04528 0.38784 -0.01159 43 1PZ -0.04902 0.02949 0.35747 -0.06302 -0.01682 44 17 H 1S -0.09272 0.02011 0.03739 0.26622 -0.01286 45 18 C 1S -0.07157 0.02979 -0.00610 0.03422 0.00922 46 1PX -0.03923 0.37889 -0.19591 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14 C 1S -0.02209 -0.08067 -0.09323 0.01056 -0.16809 36 1PX -0.00865 -0.09442 0.14019 0.00813 -0.26112 37 1PY -0.01274 0.13671 0.53664 0.00548 -0.11085 38 1PZ -0.01063 -0.03756 0.07870 0.00406 -0.25807 39 15 H 1S 0.01497 -0.10617 -0.07527 -0.00473 -0.13723 40 16 C 1S 0.03135 -0.17598 -0.02100 -0.01075 0.30874 41 1PX 0.00447 -0.11502 0.19568 -0.00411 -0.18060 42 1PY -0.03637 0.13557 0.15533 0.01692 -0.21211 43 1PZ 0.01745 -0.32014 0.19975 0.00332 -0.11325 44 17 H 1S 0.01038 0.00199 -0.16733 -0.00730 -0.02036 45 18 C 1S -0.05750 -0.27267 -0.03012 0.01627 -0.05819 46 1PX -0.09067 0.09635 -0.06508 0.05162 -0.13999 47 1PY 0.03134 -0.15985 -0.14991 -0.00951 0.02727 48 1PZ 0.03417 0.41108 -0.08436 -0.01296 0.14297 49 19 H 1S 0.10004 -0.05180 0.06768 -0.05457 0.17877 50 20 H 1S -0.04354 -0.07210 -0.01842 0.03376 -0.15624 51 21 C 1S -0.05749 0.27267 0.03012 0.01627 -0.05819 52 1PX -0.09068 -0.09635 0.06508 0.05162 -0.13999 53 1PY -0.03135 -0.15985 -0.14991 0.00951 -0.02726 54 1PZ 0.03416 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0.00729 0.00393 0.01492 17 1PY 0.01182 0.04690 0.05373 -0.01101 -0.01363 18 1PZ 0.01087 -0.06295 -0.02686 0.00334 0.00599 19 7 C 1S -0.04663 0.07709 0.00000 0.00000 0.00082 20 1PX 0.00432 -0.02592 0.00000 0.00000 0.01176 21 1PY 0.00000 0.00000 0.05828 -0.01135 0.00000 22 1PZ -0.09267 -0.00558 0.00000 0.00000 0.02576 23 8 H 1S 0.13183 -0.04748 0.00000 0.00000 -0.03074 24 9 H 1S 0.00035 -0.02404 0.00000 0.00000 -0.00366 25 10 C 1S -0.04254 -0.04744 -0.05173 -0.41139 -0.17386 26 1PX -0.12527 -0.01526 -0.02697 -0.12981 0.04907 27 1PY 0.03201 0.02175 0.00567 -0.04707 0.09447 28 1PZ -0.14399 0.00548 -0.02691 -0.08503 0.05061 29 11 H 1S -0.11816 0.03728 0.01894 0.18669 0.22846 30 12 C 1S 0.17502 -0.02303 0.06701 0.33511 -0.16753 31 1PX -0.11656 -0.00411 -0.02393 -0.12704 -0.11203 32 1PY 0.05908 0.10410 -0.02184 -0.00553 0.31628 33 1PZ -0.00175 -0.01718 -0.02746 -0.12876 -0.00108 34 13 H 1S -0.06436 0.10236 -0.05965 -0.25950 0.41765 35 14 C 1S -0.04254 -0.04744 0.05173 0.41139 -0.17386 36 1PX 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-0.02901 -0.14680 0.08187 56 23 H 1S 0.35510 -0.02565 0.00714 0.03095 0.17570 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 2 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 3 1PY -0.00380 -0.00067 0.00269 0.00712 0.00350 4 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 5 2 C 1S -0.00292 -0.01428 -0.00690 0.00474 0.00406 6 1PX 0.00101 0.00287 0.01419 0.01212 0.00099 7 1PY -0.00077 -0.01271 -0.02186 -0.00370 -0.01158 8 1PZ -0.00156 0.00164 0.00438 0.00306 0.00903 9 3 H 1S -0.00176 0.01985 0.02895 0.00349 0.00983 10 4 C 1S 0.00292 -0.01428 0.00690 -0.00474 -0.00406 11 1PX -0.00101 0.00287 -0.01419 -0.01213 -0.00099 12 1PY -0.00078 0.01272 -0.02186 -0.00370 -0.01158 13 1PZ 0.00156 0.00164 -0.00438 -0.00306 -0.00903 14 5 H 1S 0.00176 0.01985 -0.02895 -0.00349 -0.00983 15 6 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 16 1PX 0.00271 -0.00202 -0.00144 -0.00702 -0.00113 17 1PY -0.00380 0.00067 0.00269 0.00712 0.00350 18 1PZ -0.00369 -0.00978 -0.00165 0.01180 0.00204 19 7 C 1S 0.00000 0.02495 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00725 0.00000 0.00000 0.00000 21 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 22 1PZ 0.00000 0.02460 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 -0.05200 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 25 10 C 1S -0.04181 -0.20581 -0.31083 0.03028 -0.08653 26 1PX -0.00138 0.08888 0.15961 0.15226 -0.20057 27 1PY 0.09054 0.17999 -0.10871 0.02326 -0.25336 28 1PZ -0.01828 0.10946 0.19187 0.14807 -0.24510 29 11 H 1S 0.06351 0.33004 0.35429 0.14230 -0.27490 30 12 C 1S 0.09362 0.18458 -0.18507 -0.09369 0.00781 31 1PX -0.07725 -0.02562 -0.05276 0.08329 -0.07872 32 1PY -0.05228 -0.20408 0.20876 -0.04556 0.32543 33 1PZ -0.00142 -0.03750 -0.03991 0.08572 0.03260 34 13 H 1S -0.10289 -0.30090 0.29254 0.01167 0.25918 35 14 C 1S 0.04181 -0.20582 0.31083 -0.03028 0.08652 36 1PX 0.00138 0.08888 -0.15961 -0.15226 0.20057 37 1PY 0.09054 -0.17998 -0.10872 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Eigenvalues -- 0.23990 1 1 O 1S -0.00268 2 1PX -0.00289 3 1PY -0.00667 4 1PZ 0.01518 5 2 C 1S 0.00727 6 1PX 0.00837 7 1PY 0.00431 8 1PZ 0.00741 9 3 H 1S -0.00403 10 4 C 1S 0.00727 11 1PX 0.00837 12 1PY -0.00431 13 1PZ 0.00741 14 5 H 1S -0.00403 15 6 O 1S -0.00268 16 1PX -0.00289 17 1PY 0.00667 18 1PZ 0.01518 19 7 C 1S -0.02696 20 1PX -0.01301 21 1PY 0.00000 22 1PZ -0.03741 23 8 H 1S 0.07144 24 9 H 1S 0.01445 25 10 C 1S -0.21737 26 1PX 0.02920 27 1PY 0.17144 28 1PZ 0.06992 29 11 H 1S 0.26499 30 12 C 1S 0.02706 31 1PX -0.12053 32 1PY -0.00258 33 1PZ -0.17846 34 13 H 1S -0.01471 35 14 C 1S -0.21738 36 1PX 0.02919 37 1PY -0.17142 38 1PZ 0.06991 39 15 H 1S 0.26497 40 16 C 1S 0.02706 41 1PX -0.12054 42 1PY 0.00257 43 1PZ -0.17846 44 17 H 1S -0.01470 45 18 C 1S 0.31627 46 1PX 0.06472 47 1PY -0.18802 48 1PZ 0.08948 49 19 H 1S -0.30360 50 20 H 1S -0.23669 51 21 C 1S 0.31626 52 1PX 0.06472 53 1PY 0.18802 54 1PZ 0.08948 55 22 H 1S -0.30360 56 23 H 1S -0.23669 Density Matrix: 1 2 3 4 5 1 1 O 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870179 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201372 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857454 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862204 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258254 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 O -0.425839 2 C 0.006906 3 H 0.176747 4 C 0.006907 5 H 0.176746 6 O -0.425838 7 C 0.208686 8 H 0.123784 9 H 0.128151 10 C -0.201374 11 H 0.142134 12 C -0.080794 13 H 0.129821 14 C -0.201372 15 H 0.142134 16 C -0.080796 17 H 0.129821 18 C -0.258255 19 H 0.142546 20 H 0.137796 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425839 2 C 0.183653 4 C 0.183653 6 O -0.425838 7 C 0.460621 10 C -0.059240 12 C 0.049027 14 C -0.059238 16 C 0.049025 18 C 0.022087 21 C 0.022088 APT charges: 1 1 O -0.611918 2 C 0.173831 3 H 0.142954 4 C 0.173825 5 H 0.142955 6 O -0.611922 7 C 0.403183 8 H 0.065655 9 H 0.102914 10 C -0.239787 11 H 0.168966 12 C -0.040523 13 H 0.120358 14 C -0.239782 15 H 0.168966 16 C -0.040526 17 H 0.120357 18 C -0.258918 19 H 0.127613 20 H 0.131503 21 C -0.258918 22 H 0.127613 23 H 0.131503 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.611918 2 C 0.316785 4 C 0.316780 6 O -0.611922 7 C 0.571753 10 C -0.070821 12 C 0.079835 14 C -0.070816 16 C 0.079831 18 C 0.000198 21 C 0.000197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650004725D+02 E-N=-6.904638450194D+02 KE=-3.754907343613D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971860 -0.974434 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619383 13 O -0.624523 -0.617283 14 O -0.599625 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500863 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474262 -0.404818 24 O -0.463245 -0.468009 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146477 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907343613D+01 Exact polarizability: 101.003 0.000 86.915 7.303 0.000 62.029 Approx polarizability: 81.515 0.000 83.841 10.166 0.000 46.268 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 --- -959.4008 -2.7323 -2.0370 -0.6132 -0.0082 1.0581 Low frequencies --- 3.2699 90.7443 111.8012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9811625 7.8740400 13.0167020 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 -- -959.4008 90.7443 111.8012 Red. masses -- 6.6450 4.4318 5.2244 Frc consts -- 3.6037 0.0215 0.0385 IR Inten -- 15.8077 0.2242 0.7021 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.01 0.01 0.09 0.17 0.03 0.03 -0.18 2 6 0.26 -0.14 -0.19 -0.05 -0.04 -0.06 -0.05 0.11 0.10 3 1 -0.30 0.13 0.28 -0.03 -0.16 -0.18 0.21 0.12 -0.01 4 6 0.26 0.14 -0.19 0.05 -0.04 0.06 0.05 0.11 -0.10 5 1 -0.30 -0.13 0.28 0.03 -0.16 0.18 -0.21 0.12 0.01 6 8 0.00 0.01 0.01 -0.01 0.09 -0.17 -0.03 0.03 0.18 7 6 0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 8 1 0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 9 1 0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 10 6 0.04 -0.11 0.05 -0.08 0.07 -0.02 -0.09 -0.06 0.09 11 1 0.15 0.05 -0.16 -0.13 0.17 -0.05 -0.15 -0.07 0.14 12 6 -0.31 -0.07 0.12 -0.20 -0.07 -0.01 -0.23 -0.09 0.19 13 1 -0.01 -0.02 0.02 -0.29 -0.07 -0.07 -0.23 -0.09 0.21 14 6 0.04 0.11 0.05 0.08 0.07 0.02 0.09 -0.06 -0.09 15 1 0.15 -0.05 -0.16 0.13 0.17 0.05 0.15 -0.07 -0.14 16 6 -0.31 0.07 0.12 0.20 -0.07 0.01 0.23 -0.09 -0.19 17 1 -0.01 0.02 0.02 0.29 -0.07 0.07 0.23 -0.09 -0.21 18 6 0.01 0.00 -0.02 -0.08 -0.15 -0.02 0.00 0.01 0.06 19 1 0.01 -0.01 -0.07 -0.10 -0.26 -0.08 0.06 0.03 -0.09 20 1 0.04 0.02 0.04 -0.07 -0.10 0.01 0.15 0.07 0.23 21 6 0.01 0.00 -0.02 0.08 -0.15 0.02 0.00 0.01 -0.06 22 1 0.01 0.01 -0.07 0.10 -0.26 0.08 -0.06 0.03 0.09 23 1 0.04 -0.02 0.04 0.07 -0.10 -0.01 -0.15 0.07 -0.23 4 5 6 A A A Frequencies -- 166.4893 207.8476 214.5055 Red. masses -- 2.4615 4.3841 1.9821 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9389 9.8846 0.0532 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 2 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 3 1 -0.01 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 4 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 5 1 -0.01 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 6 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 7 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 8 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 9 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 10 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 11 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 12 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 13 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 14 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 15 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 16 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 17 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 18 6 -0.08 0.00 0.01 0.20 0.00 -0.13 -0.15 -0.01 0.05 19 1 -0.07 0.02 0.02 0.24 -0.01 -0.27 -0.30 -0.17 0.29 20 1 -0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 21 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 22 1 -0.07 -0.02 0.02 0.24 0.01 -0.27 0.30 -0.17 -0.29 23 1 -0.08 0.01 0.00 0.32 0.00 -0.03 0.41 0.19 0.09 7 8 9 A A A Frequencies -- 226.8089 258.4456 357.8206 Red. masses -- 4.7545 4.7864 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4109 0.8418 1.8023 Atom AN X Y Z X Y Z X Y Z 1 8 0.25 -0.02 -0.13 0.19 0.01 -0.04 -0.02 -0.01 0.03 2 6 -0.07 -0.16 -0.01 0.05 0.00 0.12 0.11 -0.01 -0.13 3 1 -0.11 -0.22 -0.06 0.02 0.00 0.13 0.13 0.00 -0.13 4 6 0.07 -0.16 0.01 0.05 0.00 0.12 0.11 0.01 -0.13 5 1 0.11 -0.22 0.06 0.02 0.00 0.13 0.13 0.00 -0.13 6 8 -0.25 -0.02 0.13 0.19 -0.01 -0.04 -0.02 0.01 0.03 7 6 0.00 0.06 0.00 0.10 0.00 0.09 0.01 0.00 -0.02 8 1 0.00 -0.08 0.00 -0.09 0.00 0.07 0.08 0.00 -0.01 9 1 0.00 0.31 0.00 0.16 0.00 0.28 -0.01 0.00 -0.09 10 6 0.01 0.07 -0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 11 1 0.04 0.09 -0.07 -0.40 -0.01 0.21 -0.18 0.00 0.23 12 6 -0.01 0.04 -0.02 -0.09 0.01 -0.09 0.11 0.02 -0.05 13 1 -0.04 0.04 0.00 -0.11 0.01 -0.12 0.26 0.05 -0.14 14 6 -0.01 0.07 0.03 -0.24 0.00 0.07 -0.06 0.00 0.13 15 1 -0.04 0.09 0.07 -0.40 0.01 0.21 -0.18 0.00 0.23 16 6 0.01 0.04 0.02 -0.09 -0.01 -0.09 0.11 -0.02 -0.05 17 1 0.04 0.04 0.00 -0.11 -0.01 -0.12 0.26 -0.05 -0.14 18 6 -0.12 0.04 0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 19 1 -0.22 -0.09 0.18 0.02 -0.01 -0.17 -0.19 0.00 0.24 20 1 -0.30 0.18 -0.09 0.06 0.00 -0.06 -0.30 0.01 -0.15 21 6 0.12 0.04 -0.02 0.01 0.00 -0.11 -0.11 0.00 0.02 22 1 0.22 -0.09 -0.18 0.02 0.01 -0.17 -0.19 0.00 0.24 23 1 0.30 0.18 0.09 0.06 0.00 -0.06 -0.30 -0.01 -0.15 10 11 12 A A A Frequencies -- 452.5268 517.8593 558.1807 Red. masses -- 2.6287 4.4169 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7746 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 -0.03 0.01 0.01 -0.04 0.02 0.04 -0.08 2 6 0.10 0.01 -0.08 0.12 0.01 -0.13 0.23 0.00 -0.22 3 1 0.04 0.03 -0.03 0.16 -0.03 -0.16 0.25 -0.05 -0.24 4 6 -0.10 0.01 0.08 -0.12 0.01 0.13 -0.23 0.00 0.22 5 1 -0.04 0.03 0.03 -0.16 -0.03 0.16 -0.25 -0.05 0.24 6 8 -0.02 0.02 0.03 -0.01 0.01 0.04 -0.02 0.04 0.08 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 10 6 -0.14 0.00 0.15 0.16 0.13 0.04 -0.03 -0.11 -0.15 11 1 -0.42 -0.06 0.43 0.37 0.06 -0.10 0.07 0.00 -0.30 12 6 0.08 0.02 -0.04 0.04 0.03 0.13 -0.08 -0.05 -0.05 13 1 0.03 0.01 -0.07 -0.09 0.01 0.01 -0.11 -0.07 0.11 14 6 0.14 0.00 -0.15 -0.16 0.13 -0.04 0.03 -0.11 0.15 15 1 0.42 -0.06 -0.43 -0.37 0.06 0.10 -0.07 0.00 0.30 16 6 -0.08 0.02 0.04 -0.04 0.03 -0.13 0.08 -0.05 0.05 17 1 -0.03 0.01 0.07 0.09 0.01 -0.01 0.11 -0.07 -0.11 18 6 0.00 -0.05 0.01 0.04 -0.17 0.17 -0.02 0.09 -0.09 19 1 -0.06 -0.08 0.13 0.06 -0.12 0.17 0.04 0.10 -0.24 20 1 -0.12 -0.05 -0.10 0.10 -0.14 0.23 0.10 0.05 -0.01 21 6 0.00 -0.05 -0.01 -0.04 -0.17 -0.17 0.02 0.09 0.09 22 1 0.06 -0.08 -0.13 -0.06 -0.12 -0.17 -0.04 0.10 0.24 23 1 0.12 -0.05 0.10 -0.10 -0.14 -0.23 -0.10 0.05 0.01 13 14 15 A A A Frequencies -- 571.8383 696.3204 770.5267 Red. masses -- 5.9361 6.8905 5.6683 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9414 0.6822 4.7888 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 2 6 0.07 0.00 -0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 3 1 0.11 0.03 -0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 4 6 0.07 0.00 -0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 5 1 0.11 -0.03 -0.08 0.17 -0.31 0.08 0.14 0.27 0.15 6 8 0.01 -0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 7 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 -0.17 0.00 8 1 0.02 0.00 0.01 0.36 0.00 0.21 0.00 0.09 0.00 9 1 0.02 0.00 0.01 0.24 0.00 0.19 0.00 0.13 0.00 10 6 -0.15 0.02 -0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 11 1 0.00 -0.19 -0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 12 6 -0.03 0.35 0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 13 1 0.02 0.33 0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 14 6 -0.15 -0.02 -0.16 0.01 0.00 0.01 0.06 -0.04 0.03 15 1 0.00 0.19 -0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 16 6 -0.03 -0.35 0.03 0.00 0.02 0.01 0.04 0.07 -0.02 17 1 0.02 -0.33 0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 18 6 0.05 0.04 0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 19 1 0.09 -0.05 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.08 20 1 0.16 -0.12 0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 21 6 0.05 -0.04 0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 22 1 0.09 0.05 -0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 23 1 0.16 0.12 0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 16 17 18 A A A Frequencies -- 772.0533 792.4514 829.4529 Red. masses -- 1.2638 1.1543 2.3443 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7505 63.8816 11.0631 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 2 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 3 1 0.22 -0.08 -0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 4 6 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 5 1 0.22 0.08 -0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 6 8 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.05 0.00 10 6 0.01 0.01 0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 11 1 -0.07 0.01 0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 12 6 0.00 -0.04 0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 13 1 -0.06 -0.05 0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 14 6 0.01 -0.01 0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 15 1 -0.07 -0.01 0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 16 6 0.00 0.04 0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 17 1 -0.06 0.05 0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 18 6 -0.09 0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 19 1 0.15 0.24 -0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 20 1 0.30 -0.25 0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 21 6 -0.09 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 22 1 0.15 -0.24 -0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 23 1 0.30 0.25 0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 19 20 21 A A A Frequencies -- 858.9096 860.6441 933.3077 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4858 19.4801 3.0774 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 3 1 -0.42 0.27 0.41 0.36 -0.16 -0.32 0.05 0.01 0.01 4 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 5 1 0.42 0.27 -0.41 0.36 0.16 -0.32 -0.05 0.01 -0.01 6 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 8 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 10 6 0.03 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 11 1 -0.01 0.04 0.05 0.28 0.06 -0.28 0.31 0.08 -0.18 12 6 -0.01 -0.07 0.01 -0.03 -0.03 0.01 -0.01 -0.08 0.01 13 1 -0.20 -0.10 0.09 -0.16 -0.04 0.03 0.43 0.02 -0.30 14 6 -0.03 0.03 -0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 15 1 0.01 0.04 -0.05 0.28 -0.06 -0.28 -0.31 0.08 0.18 16 6 0.01 -0.07 -0.01 -0.03 0.03 0.01 0.01 -0.08 -0.01 17 1 0.20 -0.10 -0.09 -0.16 0.04 0.03 -0.43 0.02 0.30 18 6 0.00 0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 -0.04 19 1 0.00 0.04 -0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 20 1 0.00 0.06 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 21 6 0.00 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.04 22 1 0.00 0.04 0.01 -0.05 0.12 0.09 -0.01 0.06 0.20 23 1 0.00 0.06 -0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 22 23 24 A A A Frequencies -- 945.8598 957.8814 978.2259 Red. masses -- 1.4045 1.4636 2.1226 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4324 45.9784 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.13 -0.01 2 6 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 3 1 -0.13 0.18 0.19 0.02 -0.03 -0.03 -0.43 -0.29 -0.14 4 6 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 -0.01 0.03 5 1 -0.13 -0.18 0.19 -0.02 -0.03 0.03 0.43 -0.29 0.14 6 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.13 0.01 7 6 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.23 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 9 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.56 0.00 10 6 -0.02 0.01 0.06 0.10 0.03 -0.07 -0.01 0.00 0.01 11 1 0.25 0.01 -0.16 -0.40 -0.01 0.38 0.03 0.02 -0.04 12 6 0.06 0.05 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 13 1 -0.41 -0.05 0.32 0.26 0.02 -0.14 0.05 0.00 -0.05 14 6 -0.02 -0.01 0.06 -0.10 0.03 0.07 0.01 0.00 -0.01 15 1 0.25 -0.01 -0.16 0.40 -0.01 -0.38 -0.03 0.02 0.04 16 6 0.06 -0.05 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 17 1 -0.41 0.05 0.32 -0.26 0.02 0.14 -0.05 0.00 0.05 18 6 -0.03 0.05 -0.05 -0.06 0.01 0.02 0.00 0.00 0.01 19 1 0.02 0.15 -0.05 0.03 0.04 -0.18 0.00 0.02 0.00 20 1 0.01 -0.08 -0.08 0.13 0.03 0.18 0.03 0.02 0.03 21 6 -0.03 -0.05 -0.05 0.06 0.01 -0.02 0.00 0.00 -0.01 22 1 0.02 -0.15 -0.05 -0.03 0.04 0.18 0.00 0.02 0.00 23 1 0.01 0.08 -0.08 -0.13 0.03 -0.18 -0.03 0.02 -0.03 25 26 27 A A A Frequencies -- 986.9218 1001.0042 1008.2506 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2126 10.6454 2.0296 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 3 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 4 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 5 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 6 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 8 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 9 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 11 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 12 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 13 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 14 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 15 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 16 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 17 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 18 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 19 1 0.00 -0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 20 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 21 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 22 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 23 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 28 29 30 A A A Frequencies -- 1029.7597 1045.1203 1052.9768 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3714 41.2160 14.0635 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 2 6 0.01 0.00 0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 3 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 0.05 -0.01 -0.06 4 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.05 0.02 0.01 5 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 -0.05 -0.01 0.06 6 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 7 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 8 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 9 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 11 1 0.00 -0.02 0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 12 6 0.00 0.01 0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 13 1 0.01 0.01 0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 16 6 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 17 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 18 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.04 0.01 0.13 19 1 -0.01 -0.02 0.00 0.02 0.03 0.03 0.08 0.26 0.04 20 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 21 6 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.01 -0.13 22 1 0.01 -0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 23 1 0.01 0.00 0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 31 32 33 A A A Frequencies -- 1068.6764 1086.3495 1108.8377 Red. masses -- 4.2523 3.3630 1.4943 Frc consts -- 2.8613 2.3384 1.0825 IR Inten -- 1.8298 30.9542 2.3788 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.05 0.12 -0.07 0.17 -0.04 -0.02 0.02 -0.01 2 6 0.16 0.03 0.21 0.15 -0.04 0.15 0.03 0.00 0.01 3 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 -0.06 -0.04 0.01 4 6 -0.16 0.03 -0.21 0.15 0.04 0.15 0.03 0.00 0.01 5 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 -0.06 0.04 0.01 6 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 -0.02 -0.02 -0.01 7 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 8 1 0.00 0.22 0.00 -0.21 0.00 -0.10 -0.03 0.00 -0.01 9 1 0.00 0.36 0.00 -0.12 0.00 -0.16 -0.01 0.00 -0.02 10 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.06 0.06 0.04 11 1 -0.03 0.08 -0.03 0.01 0.01 0.00 0.04 0.01 0.09 12 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 0.01 0.07 0.02 13 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 -0.22 0.05 -0.27 14 6 0.00 0.01 0.00 0.01 0.01 0.01 0.06 -0.06 0.04 15 1 0.03 0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 0.09 16 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 0.01 -0.07 0.02 17 1 0.04 -0.04 -0.04 -0.16 0.00 -0.02 -0.22 -0.05 -0.27 18 6 -0.02 0.00 0.03 0.01 -0.01 0.01 -0.05 -0.05 -0.04 19 1 0.02 0.06 -0.01 0.04 0.16 0.11 -0.07 -0.35 -0.31 20 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 0.03 0.28 0.19 21 6 0.02 0.00 -0.03 0.01 0.01 0.01 -0.05 0.05 -0.04 22 1 -0.02 0.06 0.01 0.04 -0.16 0.11 -0.07 0.35 -0.31 23 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 0.03 -0.28 0.19 34 35 36 A A A Frequencies -- 1142.5793 1143.5657 1168.6137 Red. masses -- 1.1135 1.4774 2.0579 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0342 15.3067 118.6688 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 2 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 3 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 4 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 5 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 6 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 8 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 9 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 10 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 11 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 12 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 13 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 14 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 15 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 16 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 17 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 18 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 19 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 20 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 21 6 -0.07 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 22 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 23 1 -0.01 0.50 -0.19 0.11 -0.33 0.29 0.01 -0.04 0.03 37 38 39 A A A Frequencies -- 1173.5838 1189.6916 1192.1822 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9535 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 3 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 5 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 6 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 7 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 8 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 9 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 10 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.25 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 12 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 14 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 16 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 18 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 20 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 21 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 23 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3533 1271.8250 1282.0639 Red. masses -- 1.0819 1.1163 1.3960 Frc consts -- 0.9200 1.0638 1.3520 IR Inten -- 8.0422 15.4829 2.9301 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 3 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 5 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 8 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 9 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 10 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 13 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 14 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 16 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 17 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 18 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 19 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 20 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.08 21 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 22 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 23 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 43 44 45 A A A Frequencies -- 1284.7714 1287.6822 1301.6402 Red. masses -- 1.5381 1.1843 1.5576 Frc consts -- 1.4959 1.1570 1.5549 IR Inten -- 5.0987 36.5281 5.4412 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.05 -0.04 0.03 2 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 3 1 0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 4 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 5 1 0.03 -0.01 0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 6 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 7 6 -0.06 0.00 -0.05 0.03 0.00 0.03 0.00 0.14 0.00 8 1 0.58 0.00 0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 9 1 0.15 0.00 0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 11 1 0.07 -0.14 0.05 0.03 -0.06 0.02 0.06 -0.13 0.05 12 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 13 1 -0.11 -0.02 -0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 14 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 15 1 0.07 0.14 0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 16 6 -0.01 0.03 -0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 17 1 -0.11 0.02 -0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 18 6 0.01 0.12 0.06 0.02 0.04 0.07 0.00 -0.01 0.00 19 1 0.00 -0.09 -0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 20 1 -0.07 -0.03 -0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 21 6 0.01 -0.12 0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 22 1 0.00 0.09 -0.16 0.19 -0.18 -0.34 0.02 0.02 -0.09 23 1 -0.07 0.03 -0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0279 1346.7335 1384.7763 Red. masses -- 1.3364 1.8657 4.6628 Frc consts -- 1.3410 1.9936 5.2682 IR Inten -- 0.2861 20.1907 28.2868 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 2 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 3 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 5 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 6 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 8 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 9 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 10 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 11 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 12 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 13 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 14 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 15 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 16 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 17 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 18 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 19 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 20 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 21 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 22 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 23 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8237 1549.3759 1598.3253 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2784 11.9484 IR Inten -- 2.2812 20.7807 6.8984 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 3 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 4 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 5 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 10 6 0.07 0.23 0.07 -0.14 0.35 -0.11 -0.26 0.19 -0.23 11 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 12 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 13 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 14 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 0.26 0.19 0.23 15 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 16 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 17 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 18 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 19 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 20 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.05 21 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 22 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 23 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 52 53 54 A A A Frequencies -- 2651.0623 2657.0471 2673.2248 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9079 76.3106 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 0.05 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.64 0.00 0.17 -0.05 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 19 1 0.43 -0.18 0.16 0.02 -0.01 0.01 -0.43 0.18 -0.16 20 1 0.31 0.17 -0.36 0.01 0.00 -0.01 -0.30 -0.18 0.36 21 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 -0.43 -0.18 -0.16 0.02 0.01 0.01 -0.43 -0.18 -0.16 23 1 -0.31 0.17 0.36 0.01 0.00 -0.01 -0.30 0.18 0.36 55 56 57 A A A Frequencies -- 2697.1543 2732.6518 2733.9117 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3676 9.0417 43.2447 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.12 0.01 18 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 19 1 -0.01 0.00 0.00 -0.45 0.17 -0.13 0.45 -0.17 0.13 20 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 21 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 22 1 -0.01 0.00 0.00 0.45 0.17 0.13 0.45 0.17 0.13 23 1 -0.02 0.01 0.02 -0.32 0.16 0.33 -0.32 0.15 0.33 58 59 60 A A A Frequencies -- 2737.3233 2741.4491 2747.5143 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1952 38.6725 176.3425 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 3 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 0.17 -0.44 0.46 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 5 1 -0.06 -0.16 -0.17 -0.05 -0.12 -0.13 -0.17 -0.44 -0.46 6 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.08 -0.07 -0.09 -0.07 -0.07 -0.08 0.04 0.03 0.04 12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 13 1 -0.10 0.62 0.05 -0.10 0.65 0.06 0.04 -0.23 -0.02 14 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.08 -0.07 0.09 -0.07 0.07 -0.08 -0.04 0.03 -0.04 16 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 17 1 0.10 0.62 -0.05 -0.10 -0.65 0.06 -0.04 -0.23 0.02 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 20 1 0.06 0.03 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.09 0.03 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 23 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 2752.6208 2759.1068 2770.1339 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5685 75.1683 144.5037 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 4 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 6 8 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 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 11 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 14 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 15 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 23 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 949.848801643.951651763.84388 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00000 Z -0.01798 0.00000 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): 1.90003 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13448 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.86 239.54 299.05 308.63 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.10 822.75 1001.85 1108.61 1110.81 1140.16 1193.40 1235.78 1238.27 1342.82 1360.88 1378.18 1407.45 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 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.38 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 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 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 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 0.407383D-66 -66.389997 -152.868618 Total V=0 0.638341D+16 15.805052 36.392478 Vib (Bot) 0.930197D-80 -80.031425 -184.279166 Vib (Bot) 1 0.226547D+01 0.355158 0.817782 Vib (Bot) 2 0.183122D+01 0.262741 0.604983 Vib (Bot) 3 0.121182D+01 0.083437 0.192121 Vib (Bot) 4 0.956406D+00 -0.019357 -0.044572 Vib (Bot) 5 0.924239D+00 -0.034216 -0.078785 Vib (Bot) 6 0.869594D+00 -0.060683 -0.139728 Vib (Bot) 7 0.752111D+00 -0.123718 -0.284871 Vib (Bot) 8 0.512984D+00 -0.289897 -0.667512 Vib (Bot) 9 0.378177D+00 -0.422305 -0.972393 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163772 Vib (Bot) 11 0.278938D+00 -0.554493 -1.276766 Vib (Bot) 12 0.268653D+00 -0.570809 -1.314336 Vib (V=0) 0.145755D+03 2.163625 4.981930 Vib (V=0) 1 0.281999D+01 0.450248 1.036733 Vib (V=0) 2 0.239825D+01 0.379895 0.874741 Vib (V=0) 3 0.181092D+01 0.257898 0.593833 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155082D+01 0.190561 0.438782 Vib (V=0) 6 0.150309D+01 0.176986 0.407525 Vib (V=0) 7 0.140315D+01 0.147103 0.338716 Vib (V=0) 8 0.121635D+01 0.085057 0.195852 Vib (V=0) 9 0.112691D+01 0.051890 0.119481 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594085D+06 5.773848 13.294777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000004 -0.000000002 -0.000000029 2 6 -0.000000262 0.000000335 0.000000130 3 1 -0.000000034 0.000000038 -0.000000066 4 6 -0.000000093 -0.000000410 0.000000098 5 1 0.000000021 -0.000000010 -0.000000045 6 8 0.000000103 0.000000056 0.000000029 7 6 0.000000058 -0.000000014 0.000000036 8 1 0.000000002 -0.000000011 0.000000016 9 1 0.000000009 -0.000000003 0.000000006 10 6 -0.000000081 0.000000229 -0.000000081 11 1 -0.000000010 0.000000000 0.000000016 12 6 0.000000167 -0.000000010 -0.000000034 13 1 -0.000000017 -0.000000013 0.000000002 14 6 -0.000000155 -0.000000286 -0.000000164 15 1 -0.000000017 -0.000000001 0.000000018 16 6 0.000000415 0.000000031 -0.000000080 17 1 -0.000000075 0.000000064 0.000000053 18 6 -0.000000006 -0.000000019 0.000000046 19 1 -0.000000004 -0.000000011 -0.000000006 20 1 0.000000004 0.000000003 0.000000012 21 6 0.000000000 0.000000025 0.000000059 22 1 -0.000000026 0.000000022 -0.000000027 23 1 0.000000005 -0.000000013 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000415 RMS 0.000000111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000293 RMS 0.000000042 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 --- -0.09982 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 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09322 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 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 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40547 Eigenvalues --- 0.48185 0.48691 0.58002 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R16 R15 1 -0.57748 -0.57747 0.16467 -0.16172 0.14556 R20 D11 D7 D2 D16 1 0.14556 0.14386 -0.14386 -0.11831 0.11831 Angle between quadratic step and forces= 86.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R2 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R3 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R4 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R5 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R6 4.05250 0.00000 0.00000 -0.00001 -0.00001 4.05249 R7 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R8 4.05248 0.00000 0.00000 0.00001 0.00001 4.05249 R9 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R10 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R17 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R19 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R20 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R23 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R26 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R27 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A2 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A3 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A4 1.53289 0.00000 0.00000 0.00000 0.00000 1.53290 A5 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A6 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A7 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A10 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A11 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A12 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A13 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A14 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A15 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A16 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A17 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A18 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A19 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A20 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A21 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A22 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A23 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A24 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A25 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A26 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A27 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A28 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A29 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A30 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A31 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A32 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A33 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A34 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A35 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A36 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A37 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A38 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A39 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A40 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A41 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A42 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A43 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A44 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A45 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A46 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A47 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A48 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A49 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A50 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A51 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A52 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A53 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A54 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A55 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 D1 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D2 2.71085 0.00000 0.00000 0.00000 0.00000 2.71085 D3 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D4 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D5 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D6 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D7 2.54318 0.00000 0.00000 0.00000 0.00000 2.54317 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -1.80654 0.00000 0.00000 0.00000 0.00000 -1.80654 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.54317 0.00000 0.00000 0.00000 0.00000 -2.54318 D12 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D13 -1.93347 0.00000 0.00000 0.00000 0.00000 -1.93347 D14 1.80654 0.00000 0.00000 -0.00001 -0.00001 1.80654 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.71086 0.00000 0.00000 0.00000 0.00000 -2.71085 D17 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D18 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D19 1.31391 0.00000 0.00000 0.00000 0.00000 1.31391 D20 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D21 -2.84949 0.00000 0.00000 0.00000 0.00000 -2.84949 D22 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D23 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D24 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D25 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D26 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D27 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D28 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D29 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D30 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D31 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D32 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D33 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D34 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D35 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D36 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D37 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D38 -1.98680 0.00000 0.00000 0.00000 0.00000 -1.98680 D39 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D40 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D41 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D42 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 D43 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 D44 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 D45 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 D46 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D47 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D48 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D49 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D50 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D51 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D52 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D53 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D54 -2.95428 0.00000 0.00000 0.00000 0.00000 -2.95427 D55 0.61602 0.00000 0.00000 0.00000 0.00000 0.61602 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D58 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D61 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D62 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D63 -2.74961 0.00000 0.00000 0.00000 0.00000 -2.74961 D64 1.52837 0.00000 0.00000 0.00000 0.00000 1.52837 D65 -0.58684 0.00000 0.00000 0.00000 0.00000 -0.58683 D66 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D67 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D68 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D69 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D70 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 D71 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D72 -1.80819 0.00000 0.00000 0.00000 0.00000 -1.80818 D73 -0.01389 0.00000 0.00000 0.00000 0.00000 -0.01389 D74 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D75 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D76 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D77 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D78 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D79 2.74960 0.00000 0.00000 0.00000 0.00000 2.74961 D80 -1.52838 0.00000 0.00000 0.00000 0.00000 -1.52837 D81 -2.95953 0.00000 0.00000 0.00000 0.00000 -2.95954 D82 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D83 1.20844 0.00000 0.00000 0.00000 0.00000 1.20844 D84 1.72178 0.00000 0.00000 0.00000 0.00000 1.72178 D85 -2.53228 0.00000 0.00000 0.00000 0.00000 -2.53227 D86 -0.46336 0.00000 0.00000 0.00000 0.00000 -0.46336 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D89 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 D90 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.02810 0.00000 0.00000 0.00000 0.00000 -2.02810 D93 -2.09891 0.00000 0.00000 0.00000 0.00000 -2.09891 D94 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D97 0.46335 0.00000 0.00000 0.00000 0.00000 0.46336 D98 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.469961D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4124 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4524 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4124 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1445 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0734 -DE/DX = 0.0 ! ! R8 R(4,12) 2.1445 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4524 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0982 -DE/DX = 0.0 ! ! R12 R(8,19) 2.2712 -DE/DX = 0.0 ! ! R13 R(8,22) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0853 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4063 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5074 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5074 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1086 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1101 -DE/DX = 0.0 ! ! R25 R(18,21) 1.541 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.4022 -DE/DX = 0.0 ! ! A2 A(3,2,4) 131.8477 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.2087 -DE/DX = 0.0 ! ! A4 A(3,2,16) 87.8283 -DE/DX = 0.0 ! ! A5 A(4,2,6) 109.2048 -DE/DX = 0.0 ! ! A6 A(4,2,16) 107.7671 -DE/DX = 0.0 ! ! A7 A(6,2,16) 102.6312 -DE/DX = 0.0 ! ! A8 A(1,4,2) 109.2048 -DE/DX = 0.0 ! ! A9 A(1,4,5) 111.2086 -DE/DX = 0.0 ! ! A10 A(1,4,12) 102.6313 -DE/DX = 0.0 ! ! A11 A(2,4,5) 131.8476 -DE/DX = 0.0 ! ! A12 A(2,4,12) 107.7672 -DE/DX = 0.0 ! ! A13 A(5,4,12) 87.8286 -DE/DX = 0.0 ! ! A14 A(2,6,7) 107.4022 -DE/DX = 0.0 ! ! A15 A(1,7,6) 106.6728 -DE/DX = 0.0 ! ! A16 A(1,7,8) 108.7402 -DE/DX = 0.0 ! ! A17 A(1,7,9) 108.2059 -DE/DX = 0.0 ! ! A18 A(6,7,8) 108.7401 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.2059 -DE/DX = 0.0 ! ! A20 A(8,7,9) 115.8997 -DE/DX = 0.0 ! ! A21 A(7,8,19) 103.8272 -DE/DX = 0.0 ! ! A22 A(7,8,22) 103.8273 -DE/DX = 0.0 ! ! A23 A(19,8,22) 61.4473 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.1543 -DE/DX = 0.0 ! ! A25 A(11,10,14) 120.1484 -DE/DX = 0.0 ! ! A26 A(12,10,14) 117.9429 -DE/DX = 0.0 ! ! A27 A(4,12,10) 95.6278 -DE/DX = 0.0 ! ! A28 A(4,12,13) 98.0274 -DE/DX = 0.0 ! ! A29 A(4,12,18) 97.2373 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.6855 -DE/DX = 0.0 ! ! A31 A(10,12,18) 120.1864 -DE/DX = 0.0 ! ! A32 A(13,12,18) 114.8025 -DE/DX = 0.0 ! ! A33 A(10,14,15) 120.1483 -DE/DX = 0.0 ! ! A34 A(10,14,16) 117.943 -DE/DX = 0.0 ! ! A35 A(15,14,16) 121.1543 -DE/DX = 0.0 ! ! A36 A(2,16,14) 95.6276 -DE/DX = 0.0 ! ! A37 A(2,16,17) 98.0274 -DE/DX = 0.0 ! ! A38 A(2,16,21) 97.2371 -DE/DX = 0.0 ! ! A39 A(14,16,17) 120.6856 -DE/DX = 0.0 ! ! A40 A(14,16,21) 120.1865 -DE/DX = 0.0 ! ! A41 A(17,16,21) 114.8025 -DE/DX = 0.0 ! ! A42 A(12,18,19) 109.9046 -DE/DX = 0.0 ! ! A43 A(12,18,20) 107.9311 -DE/DX = 0.0 ! ! A44 A(12,18,21) 112.8075 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.765 -DE/DX = 0.0 ! ! A46 A(19,18,21) 110.5898 -DE/DX = 0.0 ! ! A47 A(20,18,21) 109.5656 -DE/DX = 0.0 ! ! A48 A(8,19,18) 122.9909 -DE/DX = 0.0 ! ! A49 A(16,21,18) 112.8075 -DE/DX = 0.0 ! ! A50 A(16,21,22) 109.9046 -DE/DX = 0.0 ! ! A51 A(16,21,23) 107.9311 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.5898 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.5657 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.7649 -DE/DX = 0.0 ! ! A55 A(8,22,21) 122.991 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 2.0724 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 155.3202 -DE/DX = 0.0 ! ! D3 D(7,1,4,12) -112.0827 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -3.2786 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 113.8352 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -119.4995 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 145.7134 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0005 -DE/DX = 0.0 ! ! D9 D(3,2,4,12) -103.5068 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -0.0001 -DE/DX = 0.0 ! ! D11 D(6,2,4,5) -145.7129 -DE/DX = 0.0 ! ! D12 D(6,2,4,12) 110.7797 -DE/DX = 0.0 ! ! D13 D(16,2,4,1) -110.7798 -DE/DX = 0.0 ! ! D14 D(16,2,4,5) 103.5074 -DE/DX = 0.0 ! ! D15 D(16,2,4,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) -155.3206 -DE/DX = 0.0 ! ! D17 D(4,2,6,7) -2.0723 -DE/DX = 0.0 ! ! D18 D(16,2,6,7) 112.0827 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 75.2815 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -46.8436 -DE/DX = 0.0 ! ! D21 D(3,2,16,21) -163.264 -DE/DX = 0.0 ! ! D22 D(4,2,16,14) -58.2631 -DE/DX = 0.0 ! ! D23 D(4,2,16,17) 179.6118 -DE/DX = 0.0 ! ! D24 D(4,2,16,21) 63.1914 -DE/DX = 0.0 ! ! D25 D(6,2,16,14) -173.4642 -DE/DX = 0.0 ! ! D26 D(6,2,16,17) 64.4107 -DE/DX = 0.0 ! ! D27 D(6,2,16,21) -52.0097 -DE/DX = 0.0 ! ! D28 D(1,4,12,10) 173.4642 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) -64.4107 -DE/DX = 0.0 ! ! D30 D(1,4,12,18) 52.0097 -DE/DX = 0.0 ! ! D31 D(2,4,12,10) 58.2631 -DE/DX = 0.0 ! ! D32 D(2,4,12,13) -179.6118 -DE/DX = 0.0 ! ! D33 D(2,4,12,18) -63.1914 -DE/DX = 0.0 ! ! D34 D(5,4,12,10) -75.2815 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 46.8436 -DE/DX = 0.0 ! ! D36 D(5,4,12,18) 163.264 -DE/DX = 0.0 ! ! D37 D(2,6,7,1) 3.2785 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) -113.8353 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) 119.4994 -DE/DX = 0.0 ! ! D40 D(1,7,8,19) -26.1481 -DE/DX = 0.0 ! ! D41 D(1,7,8,22) -89.6388 -DE/DX = 0.0 ! ! D42 D(6,7,8,19) 89.6389 -DE/DX = 0.0 ! ! D43 D(6,7,8,22) 26.1482 -DE/DX = 0.0 ! ! D44 D(9,7,8,19) -148.2547 -DE/DX = 0.0 ! ! D45 D(9,7,8,22) 148.2547 -DE/DX = 0.0 ! ! D46 D(7,8,19,18) -69.2861 -DE/DX = 0.0 ! ! D47 D(22,8,19,18) 29.1252 -DE/DX = 0.0 ! ! D48 D(7,8,22,21) 69.2862 -DE/DX = 0.0 ! ! D49 D(19,8,22,21) -29.1251 -DE/DX = 0.0 ! ! D50 D(11,10,12,4) 103.6012 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) 0.7955 -DE/DX = 0.0 ! ! D52 D(11,10,12,18) -154.6414 -DE/DX = 0.0 ! ! D53 D(14,10,12,4) -66.4618 -DE/DX = 0.0 ! ! D54 D(14,10,12,13) -169.2675 -DE/DX = 0.0 ! ! D55 D(14,10,12,18) 35.2956 -DE/DX = 0.0 ! ! D56 D(11,10,14,15) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,10,14,16) -170.167 -DE/DX = 0.0 ! ! D58 D(12,10,14,15) 170.1669 -DE/DX = 0.0 ! ! D59 D(12,10,14,16) -0.0001 -DE/DX = 0.0 ! ! D60 D(4,12,18,19) -56.6916 -DE/DX = 0.0 ! ! D61 D(4,12,18,20) -171.5813 -DE/DX = 0.0 ! ! D62 D(4,12,18,21) 67.2264 -DE/DX = 0.0 ! ! D63 D(10,12,18,19) -157.5411 -DE/DX = 0.0 ! ! D64 D(10,12,18,20) 87.5692 -DE/DX = 0.0 ! ! D65 D(10,12,18,21) -33.6232 -DE/DX = 0.0 ! ! D66 D(13,12,18,19) 45.651 -DE/DX = 0.0 ! ! D67 D(13,12,18,20) -69.2387 -DE/DX = 0.0 ! ! D68 D(13,12,18,21) 169.569 -DE/DX = 0.0 ! ! D69 D(10,14,16,2) 66.4617 -DE/DX = 0.0 ! ! D70 D(10,14,16,17) 169.2672 -DE/DX = 0.0 ! ! D71 D(10,14,16,21) -35.2954 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) -103.6014 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.7959 -DE/DX = 0.0 ! ! D74 D(15,14,16,21) 154.6416 -DE/DX = 0.0 ! ! D75 D(2,16,21,18) -67.2264 -DE/DX = 0.0 ! ! D76 D(2,16,21,22) 56.6916 -DE/DX = 0.0 ! ! D77 D(2,16,21,23) 171.5813 -DE/DX = 0.0 ! ! D78 D(14,16,21,18) 33.6228 -DE/DX = 0.0 ! ! D79 D(14,16,21,22) 157.5407 -DE/DX = 0.0 ! ! D80 D(14,16,21,23) -87.5696 -DE/DX = 0.0 ! ! D81 D(17,16,21,18) -169.5688 -DE/DX = 0.0 ! ! D82 D(17,16,21,22) -45.6509 -DE/DX = 0.0 ! ! D83 D(17,16,21,23) 69.2388 -DE/DX = 0.0 ! ! D84 D(12,18,19,8) 98.6507 -DE/DX = 0.0 ! ! D85 D(20,18,19,8) -145.0889 -DE/DX = 0.0 ! ! D86 D(21,18,19,8) -26.5486 -DE/DX = 0.0 ! ! D87 D(12,18,21,16) 0.0002 -DE/DX = 0.0 ! ! D88 D(12,18,21,22) -123.5392 -DE/DX = 0.0 ! ! D89 D(12,18,21,23) 120.2591 -DE/DX = 0.0 ! ! D90 D(19,18,21,16) 123.5396 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 0.0002 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -116.2015 -DE/DX = 0.0 ! ! D93 D(20,18,21,16) -120.2586 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 116.202 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) 0.0002 -DE/DX = 0.0 ! ! D96 D(16,21,22,8) -98.651 -DE/DX = 0.0 ! ! D97 D(18,21,22,8) 26.5483 -DE/DX = 0.0 ! ! 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