Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043191/Gau-22588.inp" -scrdir="/home/scan-user-1/run/10043191/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22589. 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 25-Jan-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1140490.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------- Exo Excercise 2 TS 631G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02294 0.70449 -0.70201 C -2.02404 -0.70186 -0.70297 C -1.09542 -1.35483 0.10016 C -0.70349 -0.77176 1.4338 C -0.70279 0.76921 1.43504 C -1.09278 1.35477 0.1018 H -2.61721 1.2506 -1.42765 H -2.61908 -1.24595 -1.42954 H -0.93636 -2.4286 0.00615 H 0.28787 -1.16232 1.73985 H -1.42185 1.14066 2.19488 H -0.93288 2.42866 0.00996 H 0.28855 1.15839 1.74284 H -1.42199 -1.14377 2.19391 C 2.36128 -0.00103 0.35916 C 0.62827 0.70141 -0.99537 C 0.62825 -0.69944 -0.99718 H 2.21818 -0.00234 1.44737 H 0.369 1.41824 -1.75121 H 0.36721 -1.41486 -1.75359 H 3.40326 -0.00095 0.01235 O 1.69768 1.1648 -0.19737 O 1.69698 -1.16525 -0.20013 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.06D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1459 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5075 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1431 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.2709 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4523 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0735 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4125 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4123 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9365 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1511 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.156 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9466 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1446 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1543 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1973 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6921 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6039 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8084 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2063 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.0255 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8078 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9067 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9314 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5894 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5636 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7646 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8058 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5637 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5912 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9267 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9096 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7665 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1701 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6811 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6623 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.7982 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2734 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.017 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 122.9974 calculate D2E/DX2 analytically ! ! A32 A(5,13,18) 122.9719 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9008 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7423 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7354 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.208 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2048 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7894 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8756 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 102.6359 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8241 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.1964 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.1972 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7446 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.791 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.6219 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8692 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2139 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.218 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 61.4522 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 103.8351 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 103.8364 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4021 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.401 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0229 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1434 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1772 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0109 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.3356 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2959 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4819 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.614 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7544 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.5685 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2727 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2259 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4361 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6653 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8361 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.6259 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.5784 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -157.4976 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 87.6118 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5528 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 45.6335 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -69.257 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 67.2265 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -56.6927 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -171.5833 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2653 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.2818 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 173.4633 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.1895 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 163.2635 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 52.0085 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.6087 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 46.8442 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -64.4107 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0616 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1893 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.6074 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 123.4804 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -116.2686 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -0.0653 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.3196 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -0.0687 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 116.1346 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) 98.6943 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) -26.5065 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -145.044 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6845 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5721 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -67.2242 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5014 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.242 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 171.5899 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.6068 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6498 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 56.6981 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 26.6029 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -98.5988 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 145.1426 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -58.2593 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 75.2847 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) -173.462 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 63.1927 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -163.2633 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) -52.01 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.6144 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -46.8416 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) 64.4117 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,13) 29.1126 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) -69.3061 calculate D2E/DX2 analytically ! ! D70 D(5,13,18,10) -29.1532 calculate D2E/DX2 analytically ! ! D71 D(5,13,18,15) 69.2632 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.2519 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.2497 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) 89.6362 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) 26.1378 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) -26.1497 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) -89.6482 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -113.8195 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 119.5109 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 3.29 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 113.8392 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -119.498 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -3.2749 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0047 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 103.4373 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,23) -110.7668 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.5895 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.1475 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 145.6484 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,3) 110.7874 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -145.7706 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0253 calculate D2E/DX2 analytically ! ! D93 D(6,16,22,15) 112.0841 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -2.095 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -155.2681 calculate D2E/DX2 analytically ! ! D96 D(3,17,23,15) -112.074 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 2.0546 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 155.3718 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022938 0.704493 -0.702008 2 6 0 -2.024039 -0.701859 -0.702968 3 6 0 -1.095419 -1.354827 0.100155 4 6 0 -0.703490 -0.771758 1.433800 5 6 0 -0.702786 0.769206 1.435040 6 6 0 -1.092779 1.354771 0.101804 7 1 0 -2.617210 1.250596 -1.427648 8 1 0 -2.619083 -1.245950 -1.429535 9 1 0 -0.936359 -2.428595 0.006151 10 1 0 0.287865 -1.162317 1.739853 11 1 0 -1.421854 1.140656 2.194878 12 1 0 -0.932879 2.428662 0.009955 13 1 0 0.288545 1.158389 1.742841 14 1 0 -1.421990 -1.143774 2.193906 15 6 0 2.361275 -0.001029 0.359162 16 6 0 0.628273 0.701411 -0.995370 17 6 0 0.628248 -0.699436 -0.997179 18 1 0 2.218175 -0.002341 1.447368 19 1 0 0.369000 1.418240 -1.751212 20 1 0 0.367214 -1.414857 -1.753589 21 1 0 3.403262 -0.000953 0.012350 22 8 0 1.697675 1.164803 -0.197365 23 8 0 1.696980 -1.165252 -0.200126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406353 0.000000 3 C 2.396780 1.390579 0.000000 4 C 2.912376 2.512869 1.507377 0.000000 5 C 2.512760 2.912185 2.539211 1.540965 0.000000 6 C 1.390745 2.396796 2.709600 2.539269 1.507481 7 H 1.085330 2.165431 3.382050 3.992509 3.477318 8 H 2.165390 1.085363 2.161795 3.477505 3.992347 9 H 3.390927 2.160443 1.089548 2.199436 3.510301 10 H 3.845449 3.394745 2.153867 1.108598 2.192050 11 H 2.990567 3.486402 3.274425 2.180049 1.110130 12 H 2.160527 3.391025 3.788053 3.510362 2.199455 13 H 3.395035 3.845848 3.306059 2.192055 1.108577 14 H 3.487628 2.991593 2.129550 1.110135 2.180051 15 C 4.565651 4.566209 3.721369 3.337912 3.337551 16 C 2.667394 3.014867 2.898173 3.137624 2.771860 17 C 3.014453 2.668556 2.145858 2.772799 3.137555 18 H 4.806919 4.807250 3.824148 3.021310 3.021167 19 H 2.707699 3.364561 3.641701 4.011312 3.423766 20 H 3.363078 2.707446 2.362047 3.423366 4.010285 21 H 5.518298 5.518926 4.698810 4.413624 4.413255 22 O 3.782791 4.194188 3.773384 3.489493 2.929754 23 O 4.193521 3.783327 2.814889 2.930326 3.489237 6 7 8 9 10 6 C 0.000000 7 H 2.161936 0.000000 8 H 3.382063 2.496547 0.000000 9 H 3.787806 4.291560 2.508267 0.000000 10 H 3.305316 4.928963 4.301437 2.471418 0.000000 11 H 2.129576 3.816236 4.501735 4.214948 2.904113 12 H 1.089608 2.508289 4.291642 4.857260 4.168680 13 H 2.153979 4.301618 4.929413 4.169285 2.320708 14 H 3.275362 4.503023 3.817433 2.583191 1.769212 15 C 3.719532 5.435492 5.436288 4.109998 2.748441 16 C 2.143056 3.319884 3.811304 3.639788 3.327282 17 C 2.896457 3.810633 3.321260 2.538633 2.796688 18 H 3.822919 5.763377 5.763870 4.232600 2.270944 19 H 2.361037 3.008363 4.016220 4.426107 4.342049 20 H 3.639355 4.014681 3.008573 2.413224 3.503457 21 H 4.696847 6.315541 6.316462 4.972504 3.746830 22 O 2.812867 4.487671 5.095525 4.460052 3.340040 23 O 3.771529 5.094641 4.488470 2.927979 2.397735 11 12 13 14 15 11 H 0.000000 12 H 2.583011 0.000000 13 H 1.769214 2.471510 0.000000 14 H 2.284430 4.215587 2.903333 0.000000 15 C 4.357220 4.108138 2.748641 4.357206 0.000000 16 C 3.817544 2.535995 2.796792 4.216606 2.308999 17 C 4.216407 3.638191 3.327855 3.818892 2.308856 18 H 3.887805 4.231439 2.271139 3.887286 1.097575 19 H 4.342331 2.411960 3.504626 5.033440 3.230660 20 H 5.032077 4.424135 4.341982 4.342517 3.230930 21 H 5.417420 4.970428 3.747017 5.417406 1.098187 22 O 3.931268 2.925771 2.397934 4.558510 1.452326 23 O 4.558550 4.458308 3.340377 3.931898 1.452414 16 17 18 19 20 16 C 0.000000 17 C 1.400848 0.000000 18 H 2.998337 2.998269 0.000000 19 H 1.073482 2.262814 3.958335 0.000000 20 H 2.263104 1.073369 3.958205 2.833099 0.000000 21 H 3.034696 3.034424 1.861104 3.785631 3.786192 22 O 1.412503 2.293199 2.082857 2.060109 3.293418 23 O 2.293246 1.412256 2.082845 3.292997 2.060055 21 22 23 21 H 0.000000 22 O 2.076534 0.000000 23 O 2.076568 2.330057 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022938 0.704493 -0.702008 2 6 0 -2.024039 -0.701859 -0.702968 3 6 0 -1.095419 -1.354827 0.100155 4 6 0 -0.703490 -0.771758 1.433800 5 6 0 -0.702786 0.769206 1.435040 6 6 0 -1.092779 1.354771 0.101804 7 1 0 -2.617210 1.250596 -1.427648 8 1 0 -2.619083 -1.245950 -1.429535 9 1 0 -0.936359 -2.428595 0.006151 10 1 0 0.287865 -1.162317 1.739853 11 1 0 -1.421854 1.140656 2.194878 12 1 0 -0.932879 2.428662 0.009955 13 1 0 0.288545 1.158389 1.742841 14 1 0 -1.421990 -1.143774 2.193906 15 6 0 2.361275 -0.001029 0.359162 16 6 0 0.628273 0.701411 -0.995370 17 6 0 0.628248 -0.699436 -0.997179 18 1 0 2.218175 -0.002341 1.447368 19 1 0 0.369000 1.418240 -1.751212 20 1 0 0.367214 -1.414857 -1.753589 21 1 0 3.403262 -0.000953 0.012350 22 8 0 1.697675 1.164803 -0.197365 23 8 0 1.696980 -1.165252 -0.200126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000453 1.0978165 1.0231965 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.822798518943 1.331299478003 -1.326603001367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.822798518943 1.331299478003 -1.326603001367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.822798518943 1.331299478003 -1.326603001367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.822798518943 1.331299478003 -1.326603001367 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.824879492061 -1.326320648132 -1.328417138455 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.824879492061 -1.326320648132 -1.328417138455 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.824879492061 -1.326320648132 -1.328417138455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.824879492061 -1.326320648132 -1.328417138455 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.070042189131 -2.560251595654 0.189265382567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.070042189131 -2.560251595654 0.189265382567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.070042189131 -2.560251595654 0.189265382567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.070042189131 -2.560251595654 0.189265382567 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.329403556122 -1.458410976273 2.709489191059 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.329403556122 -1.458410976273 2.709489191059 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.329403556122 -1.458410976273 2.709489191059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.329403556122 -1.458410976273 2.709489191059 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.328072767462 1.453588964170 2.711832451464 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.328072767462 1.453588964170 2.711832451464 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.328072767462 1.453588964170 2.711832451464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.328072767462 1.453588964170 2.711832451464 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.065052571049 2.560146553839 0.192381540960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.065052571049 2.560146553839 0.192381540960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.065052571049 2.560146553839 0.192381540960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.065052571049 2.560146553839 0.192381540960 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.945809698022 2.363284750887 -2.697863872435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.945809698022 2.363284750887 -2.697863872435 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.949349837890 -2.354503466752 -2.701429785647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.949349837890 -2.354503466752 -2.701429785647 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.769462644116 -4.589379089414 0.011623567171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.769462644116 -4.589379089414 0.011623567171 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.543985787524 -2.196460796148 3.287845543207 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.543985787524 -2.196460796148 3.287845543207 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.686914256790 2.155527932900 4.147718176823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.686914256790 2.155527932900 4.147718176823 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.762885068685 4.589506396676 0.018812085380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.762885068685 4.589506396676 0.018812085380 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.545271436022 2.189037978610 3.293492044892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.545271436022 2.189037978610 3.293492044892 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.687171884349 -2.161419136811 4.145881363022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.687171884349 -2.161419136811 4.145881363022 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.462163166330 -0.001945081832 0.678717679067 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.462163166330 -0.001945081832 0.678717679067 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.462163166330 -0.001945081832 0.678717679067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.462163166330 -0.001945081832 0.678717679067 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187264190708 1.325474616939 -1.880976839163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.187264190708 1.325474616939 -1.880976839163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.187264190708 1.325474616939 -1.880976839163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187264190708 1.325474616939 -1.880976839163 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.187216564415 -1.321742567129 -1.884395353737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.187216564415 -1.321742567129 -1.884395353737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.187216564415 -1.321742567129 -1.884395353737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.187216564415 -1.321742567129 -1.884395353737 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.191743356355 -0.004424363380 2.735128995230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.191743356355 -0.004424363380 2.735128995230 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.697309423114 2.680085181962 -3.309311218896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.697309423114 2.680085181962 -3.309311218896 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.693933597371 -2.673692255450 -3.313803097913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.693933597371 -2.673692255450 -3.313803097913 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.431233230378 -0.001801747636 0.023337979468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.431233230378 -0.001801747636 0.023337979468 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.208141223409 2.201158296621 -0.372965936490 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.208141223409 2.201158296621 -0.372965936490 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.208141223409 2.201158296621 -0.372965936490 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.208141223409 2.201158296621 -0.372965936490 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.206827226463 -2.202007527750 -0.378183470343 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.206827226463 -2.202007527750 -0.378183470343 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.206827226463 -2.202007527750 -0.378183470343 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.206827226463 -2.202007527750 -0.378183470343 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4933208099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481863956 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.35D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17047 -19.17039 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18822 -10.18816 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01480 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09770 1.09869 1.12961 1.18738 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23677 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42826 1.44451 1.45100 Alpha virt. eigenvalues -- 1.48257 1.50278 1.51875 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64715 1.66553 1.71390 1.73665 1.77197 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86275 1.89939 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98782 1.99395 Alpha virt. eigenvalues -- 2.00540 2.02755 2.03241 2.05746 2.10417 Alpha virt. eigenvalues -- 2.12866 2.15877 2.16380 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30435 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40980 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48410 2.52543 2.54766 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67329 2.69128 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11853 3.14234 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67790 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17047 -19.17039 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00048 -0.00135 0.00029 0.00043 0.00134 7 3PX 0.00025 -0.00054 0.00030 0.00002 0.00070 8 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 9 3PZ 0.00019 -0.00032 0.00022 -0.00009 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ 0.00000 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 14 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 17 2S 0.00013 -0.00003 -0.00008 -0.00017 -0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 19 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00137 0.00042 0.00029 0.00050 -0.00132 22 3PX -0.00055 0.00022 0.00030 0.00006 -0.00070 23 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 24 3PZ -0.00033 0.00018 0.00022 -0.00005 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00006 28 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 29 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 32 2S -0.00015 0.00003 0.00018 -0.00044 -0.00110 33 2PX 0.00005 0.00002 0.00003 -0.00004 0.00001 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00132 -0.00047 -0.00117 0.00174 0.00519 37 3PX -0.00024 -0.00010 -0.00025 0.00099 0.00113 38 3PY 0.00061 -0.00023 -0.00082 0.00040 0.00185 39 3PZ -0.00031 -0.00017 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 47 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 48 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 51 3S -0.00023 0.00071 0.00077 -0.00016 0.00023 52 3PX 0.00004 0.00012 0.00010 0.00058 0.00161 53 3PY -0.00035 0.00017 0.00001 0.00018 0.00098 54 3PZ 0.00051 -0.00032 -0.00057 -0.00026 -0.00040 55 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 56 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 58 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 59 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 62 2S -0.00008 0.00002 -0.00010 -0.00017 0.00035 63 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00013 64 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 65 2PZ 0.00001 -0.00006 0.00002 0.00022 -0.00029 66 3S 0.00072 -0.00020 0.00078 -0.00015 -0.00024 67 3PX 0.00012 0.00004 0.00010 0.00066 -0.00157 68 3PY -0.00018 0.00034 -0.00001 -0.00023 0.00097 69 3PZ -0.00034 0.00049 -0.00057 -0.00027 0.00038 70 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 71 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 72 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 73 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 74 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 75 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 76 6 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 77 2S 0.00004 -0.00015 0.00018 -0.00049 0.00107 78 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 79 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 80 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 81 3S -0.00054 0.00130 -0.00118 0.00201 -0.00510 82 3PX -0.00009 -0.00024 -0.00025 0.00105 -0.00108 83 3PY 0.00026 -0.00059 0.00082 -0.00049 0.00182 84 3PZ -0.00016 -0.00032 -0.00040 -0.00010 0.00005 85 4XX -0.00001 0.00004 0.00005 -0.00004 0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 88 4XY 0.00000 0.00002 0.00003 -0.00008 0.00013 89 4XZ -0.00001 0.00002 -0.00004 -0.00010 0.00014 90 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 92 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 94 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 95 9 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 96 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 97 10 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 98 2S -0.00047 -0.00003 0.00006 -0.00039 -0.00043 99 11 H 1S 0.00000 -0.00004 0.00002 0.00005 -0.00012 100 2S 0.00010 -0.00016 0.00018 0.00054 -0.00086 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 103 13 H 1S -0.00005 0.00010 -0.00008 -0.00004 0.00016 104 2S 0.00000 -0.00047 0.00006 -0.00041 0.00041 105 14 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 106 2S -0.00017 0.00009 0.00017 0.00050 0.00089 107 15 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 109 2PX -0.00012 -0.00012 -0.00076 -0.00005 0.00000 110 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 111 2PZ -0.00012 -0.00012 -0.00052 -0.00005 0.00000 112 3S -0.00192 -0.00201 -0.01409 0.00255 0.00006 113 3PX 0.00035 0.00036 0.00091 -0.00117 -0.00003 114 3PY 0.00075 -0.00072 0.00000 0.00000 0.00010 115 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 119 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00001 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 0.00001 -0.00014 0.71889 -0.68525 123 2S 0.00007 0.00026 -0.00042 0.03556 -0.03507 124 2PX -0.00005 0.00025 0.00001 0.00034 -0.00026 125 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 126 2PZ -0.00002 0.00019 0.00001 0.00061 -0.00070 127 3S 0.00021 -0.00215 0.00097 -0.00850 0.02182 128 3PX 0.00040 -0.00097 0.00065 0.00010 0.00052 129 3PY 0.00001 -0.00071 -0.00051 -0.00052 -0.00574 130 3PZ 0.00038 -0.00082 0.00075 -0.00123 0.00431 131 4XX -0.00003 0.00014 0.00006 -0.00650 0.00591 132 4YY -0.00010 0.00009 -0.00004 -0.00652 0.00556 133 4ZZ -0.00003 0.00007 -0.00005 -0.00645 0.00580 134 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 135 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 136 4YZ 0.00003 0.00008 0.00000 -0.00012 0.00002 137 17 C 1S 0.00001 0.00000 -0.00014 0.68486 0.71926 138 2S 0.00026 0.00008 -0.00042 0.03382 0.03675 139 2PX 0.00025 -0.00004 0.00001 0.00032 0.00028 140 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 141 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 142 3S -0.00216 0.00011 0.00098 -0.00740 -0.02219 143 3PX -0.00099 0.00035 0.00065 0.00012 -0.00052 144 3PY 0.00072 0.00003 0.00051 0.00080 -0.00570 145 3PZ -0.00084 0.00034 0.00076 -0.00101 -0.00437 146 4XX 0.00014 -0.00003 0.00006 -0.00621 -0.00622 147 4YY 0.00010 -0.00009 -0.00004 -0.00624 -0.00587 148 4ZZ 0.00007 -0.00003 -0.00005 -0.00616 -0.00611 149 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 150 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00013 151 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 152 18 H 1S 0.00008 0.00008 -0.00008 -0.00011 0.00000 153 2S 0.00015 0.00016 0.00274 0.00000 0.00000 154 19 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 155 2S 0.00009 0.00008 0.00033 0.00146 -0.00014 156 20 H 1S 0.00012 0.00005 0.00006 -0.00022 -0.00016 157 2S 0.00007 0.00009 0.00033 0.00145 0.00021 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00008 0.00008 0.00246 0.00002 0.00000 160 22 O 1S -0.02360 0.99243 -0.00008 -0.00005 0.00016 161 2S -0.00054 0.02571 -0.00007 -0.00004 0.00050 162 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 163 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00049 0.01305 0.00167 0.00081 -0.00464 166 3PX 0.00011 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23 O 1S 1.99238 176 2S 0.89919 177 2PX 0.93244 178 2PY 0.94948 179 2PZ 1.01530 180 3S 1.02320 181 3PX 0.52032 182 3PY 0.56568 183 3PZ 0.58439 184 4XX 0.00086 185 4YY -0.00163 186 4ZZ -0.00652 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927239 0.551153 -0.044549 -0.030724 -0.021536 0.511133 2 C 0.551153 4.926215 0.511590 -0.021586 -0.030718 -0.044447 3 C -0.044549 0.511590 5.029552 0.375351 -0.035388 -0.023850 4 C -0.030724 -0.021586 0.375351 5.061453 0.339166 -0.035358 5 C -0.021536 -0.030718 -0.035388 0.339166 5.061583 0.375241 6 C 0.511133 -0.044447 -0.023850 -0.035358 0.375241 5.029907 7 H 0.368713 -0.050652 0.006253 -0.000187 0.005455 -0.053712 8 H -0.050691 0.368694 -0.053710 0.005457 -0.000188 0.006254 9 H 0.007152 -0.041440 0.363148 -0.050010 0.005446 0.000205 10 H 0.000945 0.003915 -0.033999 0.352005 -0.030476 0.001747 11 H -0.006122 0.002119 0.002041 -0.032912 0.372510 -0.038334 12 H -0.041420 0.007153 0.000208 0.005444 -0.049989 0.363133 13 H 0.003923 0.000941 0.001759 -0.030486 0.352040 -0.034004 14 H 0.002110 -0.006109 -0.038364 0.372544 -0.032938 0.002056 15 C -0.000148 -0.000147 0.000316 -0.000425 -0.000416 0.000314 16 C -0.034622 -0.032935 -0.011931 -0.018600 -0.009723 0.159335 17 C -0.033062 -0.034269 0.158962 -0.009585 -0.018675 -0.011971 18 H -0.000070 -0.000069 0.000907 0.000558 0.000550 0.000911 19 H -0.006352 0.002511 0.001797 0.000290 0.001377 -0.031415 20 H 0.002530 -0.006334 -0.031241 0.001359 0.000293 0.001795 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.001080 0.000990 -0.000629 0.001082 -0.007161 -0.021109 23 O 0.000995 0.001065 -0.021050 -0.007170 0.001094 -0.000634 7 8 9 10 11 12 1 C 0.368713 -0.050691 0.007152 0.000945 -0.006122 -0.041420 2 C -0.050652 0.368694 -0.041440 0.003915 0.002119 0.007153 3 C 0.006253 -0.053710 0.363148 -0.033999 0.002041 0.000208 4 C -0.000187 0.005457 -0.050010 0.352005 -0.032912 0.005444 5 C 0.005455 -0.000188 0.005446 -0.030476 0.372510 -0.049989 6 C -0.053712 0.006254 0.000205 0.001747 -0.038334 0.363133 7 H 0.622215 -0.007450 -0.000137 0.000016 -0.000043 -0.007465 8 H -0.007450 0.622253 -0.007466 -0.000192 0.000006 -0.000136 9 H -0.000137 -0.007466 0.610278 -0.000704 -0.000125 -0.000004 10 H 0.000016 -0.000192 -0.000704 0.608745 0.004665 -0.000175 11 H -0.000043 0.000006 -0.000125 0.004665 0.604303 -0.000812 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000812 0.610295 13 H -0.000192 0.000016 -0.000175 -0.014024 -0.040757 -0.000702 14 H 0.000006 -0.000043 -0.000808 -0.040788 -0.013181 -0.000125 15 C 0.000000 0.000000 -0.000093 -0.000780 -0.000022 -0.000094 16 C 0.001182 0.000000 0.001861 0.001400 0.002679 -0.014327 17 C -0.000003 0.001183 -0.014244 -0.012473 0.000377 0.001878 18 H 0.000000 0.000000 0.000011 -0.001636 0.000046 0.000011 19 H 0.000555 0.000003 -0.000048 -0.000069 -0.000098 -0.001382 20 H 0.000003 0.000550 -0.001360 0.000686 0.000006 -0.000049 21 H 0.000000 0.000000 0.000001 0.000316 -0.000002 0.000001 22 O -0.000032 0.000002 -0.000023 -0.000046 0.000097 0.001403 23 O 0.000002 -0.000032 0.001399 0.016366 -0.000035 -0.000023 13 14 15 16 17 18 1 C 0.003923 0.002110 -0.000148 -0.034622 -0.033062 -0.000070 2 C 0.000941 -0.006109 -0.000147 -0.032935 -0.034269 -0.000069 3 C 0.001759 -0.038364 0.000316 -0.011931 0.158962 0.000907 4 C -0.030486 0.372544 -0.000425 -0.018600 -0.009585 0.000558 5 C 0.352040 -0.032938 -0.000416 -0.009723 -0.018675 0.000550 6 C -0.034004 0.002056 0.000314 0.159335 -0.011971 0.000911 7 H -0.000192 0.000006 0.000000 0.001182 -0.000003 0.000000 8 H 0.000016 -0.000043 0.000000 0.000000 0.001183 0.000000 9 H -0.000175 -0.000808 -0.000093 0.001861 -0.014244 0.000011 10 H -0.014024 -0.040788 -0.000780 0.001400 -0.012473 -0.001636 11 H -0.040757 -0.013181 -0.000022 0.002679 0.000377 0.000046 12 H -0.000702 -0.000125 -0.000094 -0.014327 0.001878 0.000011 13 H 0.608662 0.004661 -0.000780 -0.012424 0.001401 -0.001628 14 H 0.004661 0.604350 -0.000022 0.000377 0.002670 0.000047 15 C -0.000780 -0.000022 4.680553 -0.052136 -0.052119 0.357224 16 C -0.012424 0.000377 -0.052136 4.956617 0.452964 0.005194 17 C 0.001401 0.002670 -0.052119 0.452964 4.956332 0.005202 18 H -0.001628 0.000047 0.357224 0.005194 0.005202 0.641519 19 H 0.000686 0.000006 0.005570 0.382455 -0.039905 -0.000368 20 H -0.000069 -0.000098 0.005574 -0.039917 0.382433 -0.000368 21 H 0.000316 -0.000002 0.364830 0.003057 0.003051 -0.062044 22 O 0.016337 -0.000035 0.246473 0.209092 -0.032229 -0.047748 23 O -0.000048 0.000097 0.246403 -0.032262 0.209245 -0.047736 19 20 21 22 23 1 C -0.006352 0.002530 0.000013 0.001080 0.000995 2 C 0.002511 -0.006334 0.000013 0.000990 0.001065 3 C 0.001797 -0.031241 -0.000132 -0.000629 -0.021050 4 C 0.000290 0.001359 0.000098 0.001082 -0.007170 5 C 0.001377 0.000293 0.000098 -0.007161 0.001094 6 C -0.031415 0.001795 -0.000132 -0.021109 -0.000634 7 H 0.000555 0.000003 0.000000 -0.000032 0.000002 8 H 0.000003 0.000550 0.000000 0.000002 -0.000032 9 H -0.000048 -0.001360 0.000001 -0.000023 0.001399 10 H -0.000069 0.000686 0.000316 -0.000046 0.016366 11 H -0.000098 0.000006 -0.000002 0.000097 -0.000035 12 H -0.001382 -0.000049 0.000001 0.001403 -0.000023 13 H 0.000686 -0.000069 0.000316 0.016337 -0.000048 14 H 0.000006 -0.000098 -0.000002 -0.000035 0.000097 15 C 0.005570 0.005574 0.364830 0.246473 0.246403 16 C 0.382455 -0.039917 0.003057 0.209092 -0.032262 17 C -0.039905 0.382433 0.003051 -0.032229 0.209245 18 H -0.000368 -0.000368 -0.062044 -0.047748 -0.047736 19 H 0.551385 -0.001043 0.000111 -0.037963 0.002414 20 H -0.001043 0.551143 0.000110 0.002416 -0.037947 21 H 0.000111 0.000110 0.610355 -0.037525 -0.037516 22 O -0.037963 0.002416 -0.037525 8.238645 -0.040234 23 O 0.002414 -0.037947 -0.037516 -0.040234 8.238340 Mulliken charges: 1 1 C -0.107688 2 C -0.107651 3 C -0.157040 4 C -0.277764 5 C -0.277645 6 C -0.157065 7 H 0.115472 8 H 0.115489 9 H 0.127134 10 H 0.144556 11 H 0.143594 12 H 0.127178 13 H 0.144547 14 H 0.143588 15 C 0.199925 16 C 0.082666 17 C 0.082836 18 H 0.149487 19 H 0.169484 20 H 0.169526 21 H 0.154985 22 O -0.492882 23 O -0.492732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007784 2 C 0.007838 3 C -0.029905 4 C 0.010380 5 C 0.010496 6 C -0.029887 15 C 0.504397 16 C 0.252150 17 C 0.252361 22 O -0.492882 23 O -0.492732 APT charges: 1 1 C -0.484505 2 C -0.484069 3 C -0.592847 4 C -0.861270 5 C -0.861197 6 C -0.593062 7 H 0.584534 8 H 0.584600 9 H 0.460189 10 H 0.334867 11 H 0.546104 12 H 0.460180 13 H 0.335047 14 H 0.546172 15 C -0.539828 16 C -0.365321 17 C -0.365132 18 H 0.319879 19 H 0.518070 20 H 0.517923 21 H 0.630630 22 O -0.345634 23 O -0.345330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100030 2 C 0.100531 3 C -0.132658 4 C 0.019769 5 C 0.019954 6 C -0.132882 15 C 0.410681 16 C 0.152748 17 C 0.152791 22 O -0.345634 23 O -0.345330 Electronic spatial extent (au): = 1390.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0005 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1591 ZZ= -61.7278 XY= -0.0023 XZ= 2.6011 YZ= -0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5773 ZZ= 2.8540 XY= -0.0023 XZ= 2.6011 YZ= -0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8768 YYY= 0.0159 ZZZ= -2.9519 XYY= -5.2675 XXY= -0.0229 XXZ= 1.4964 XZZ= 3.9432 YZZ= -0.0075 YYZ= -5.0914 XYZ= -0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5875 YYYY= -454.7181 ZZZZ= -407.1483 XXXY= -0.0367 XXXZ= 19.5310 YYYX= 0.0093 YYYZ= -0.0071 ZZZX= -0.3727 ZZZY= 0.0311 XXYY= -253.5490 XXZZ= -216.4312 YYZZ= -137.9500 XXYZ= -0.0222 YYXZ= 3.5037 ZZXY= 0.0070 N-N= 6.604933208099D+02 E-N=-2.486040590338D+03 KE= 4.958094861301D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170469 29.026894 2 O -19.170393 29.026904 3 O -10.293253 15.889667 4 O -10.241240 15.882517 5 O -10.240712 15.893939 6 O -10.188216 15.889639 7 O -10.188157 15.886848 8 O -10.180508 15.882656 9 O -10.180311 15.889291 10 O -10.166798 15.876216 11 O -10.166283 15.886080 12 O -1.088072 2.283551 13 O -0.999383 2.767629 14 O -0.835084 1.394704 15 O -0.760561 1.677533 16 O -0.734134 1.497485 17 O -0.732313 1.513691 18 O -0.641315 1.900761 19 O -0.612376 1.610885 20 O -0.599428 1.542364 21 O -0.587121 1.401525 22 O -0.527545 1.247115 23 O -0.511453 1.103852 24 O -0.493558 1.049597 25 O -0.470955 1.359546 26 O -0.443155 1.029086 27 O -0.442925 1.607213 28 O -0.434988 1.690160 29 O -0.406473 1.392577 30 O -0.399572 1.219044 31 O -0.388391 1.811989 32 O -0.385876 1.223105 33 O -0.372171 1.422934 34 O -0.355794 1.385052 35 O -0.347157 2.473865 36 O -0.324460 1.482135 37 O -0.317520 1.405741 38 O -0.313659 1.774139 39 O -0.279434 1.502692 40 O -0.202597 1.352144 41 O -0.183882 1.751977 42 V 0.000737 1.510795 43 V 0.017745 1.637652 44 V 0.080533 0.954784 45 V 0.107048 1.041365 46 V 0.113917 1.991166 47 V 0.120978 0.961772 48 V 0.125969 1.514095 49 V 0.132784 1.334337 50 V 0.144515 1.274078 51 V 0.146385 1.254252 52 V 0.164474 1.925022 53 V 0.168396 1.646683 54 V 0.175849 1.299212 55 V 0.191582 1.262879 56 V 0.192287 1.997548 57 V 0.203078 1.233074 58 V 0.228781 1.228759 59 V 0.235367 1.167241 60 V 0.242936 1.427177 61 V 0.252974 1.464765 62 V 0.309587 1.689235 63 V 0.313844 1.507990 64 V 0.327892 1.919355 65 V 0.358490 2.545088 66 V 0.437461 1.981473 67 V 0.471549 1.808815 68 V 0.475891 1.813585 69 V 0.493251 1.677268 70 V 0.513311 2.067457 71 V 0.522676 1.954896 72 V 0.542359 2.476005 73 V 0.544421 1.920599 74 V 0.552830 1.951742 75 V 0.561828 2.277129 76 V 0.574670 2.142467 77 V 0.605503 2.269547 78 V 0.618988 1.980519 79 V 0.636765 1.989860 80 V 0.646217 2.490597 81 V 0.677811 2.473467 82 V 0.688264 2.500753 83 V 0.708617 2.479213 84 V 0.722650 2.481065 85 V 0.745059 2.569234 86 V 0.771361 2.526738 87 V 0.778573 2.228550 88 V 0.801055 2.668590 89 V 0.807652 2.458787 90 V 0.816151 2.575161 91 V 0.834038 2.514501 92 V 0.850857 2.702085 93 V 0.851670 2.262692 94 V 0.856989 2.778624 95 V 0.881756 2.806301 96 V 0.882719 2.627015 97 V 0.888651 2.727429 98 V 0.893902 2.460850 99 V 0.896021 2.577733 100 V 0.914011 2.683298 101 V 0.924714 2.584056 102 V 0.941917 2.582435 103 V 0.952609 2.695526 104 V 1.007913 2.239671 105 V 1.014798 2.431937 106 V 1.026733 2.835726 107 V 1.038015 2.336827 108 V 1.097701 3.175360 109 V 1.098686 2.942420 110 V 1.129614 2.461228 111 V 1.187376 2.705644 112 V 1.188688 3.032826 113 V 1.223300 2.411671 114 V 1.236771 2.496550 115 V 1.281795 2.619794 116 V 1.292351 2.575796 117 V 1.378410 2.658453 118 V 1.379669 2.833307 119 V 1.428259 2.612361 120 V 1.444511 2.590205 121 V 1.451002 2.633005 122 V 1.482569 2.611940 123 V 1.502782 2.854272 124 V 1.518751 2.815068 125 V 1.531062 2.760424 126 V 1.622122 2.793454 127 V 1.647146 2.765061 128 V 1.665531 2.877747 129 V 1.713900 2.911203 130 V 1.736648 2.905680 131 V 1.771975 2.929486 132 V 1.775589 3.074854 133 V 1.795629 3.099269 134 V 1.855934 3.224041 135 V 1.862749 3.107621 136 V 1.899391 3.317332 137 V 1.915617 3.229713 138 V 1.931439 3.860310 139 V 1.969226 3.391457 140 V 1.987815 3.402620 141 V 1.993954 3.617259 142 V 2.005395 3.415521 143 V 2.027546 3.666111 144 V 2.032411 3.533238 145 V 2.057463 3.452173 146 V 2.104173 3.470960 147 V 2.128656 3.540989 148 V 2.158775 3.709521 149 V 2.163802 3.695833 150 V 2.218059 3.479260 151 V 2.240122 3.498012 152 V 2.258265 3.596295 153 V 2.270211 3.523021 154 V 2.304352 3.965310 155 V 2.314280 3.629707 156 V 2.320764 3.612425 157 V 2.385407 3.744538 158 V 2.409798 3.825894 159 V 2.411497 3.714492 160 V 2.445116 3.898465 161 V 2.457700 3.856442 162 V 2.484101 3.900967 163 V 2.525435 3.951397 164 V 2.547657 4.030193 165 V 2.595629 4.300145 166 V 2.629193 4.422928 167 V 2.673290 4.227665 168 V 2.691284 4.250892 169 V 2.698573 4.367759 170 V 2.704150 4.335445 171 V 2.737008 4.261361 172 V 2.756530 4.301626 173 V 2.834010 4.415778 174 V 2.849201 4.641399 175 V 2.859958 4.635442 176 V 2.945378 4.770564 177 V 3.118525 4.888155 178 V 3.142341 4.867318 179 V 4.014548 10.856278 180 V 4.145357 10.684457 181 V 4.149617 10.153642 182 V 4.251731 10.325551 183 V 4.276327 10.302878 184 V 4.373844 10.564958 185 V 4.412379 10.414676 186 V 4.468013 10.422306 187 V 4.512087 10.458725 188 V 4.677898 10.784185 189 V 4.941037 11.865228 Total kinetic energy from orbitals= 4.958094861301D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.529 -0.036 175.142 1.189 -0.001 128.424 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018783074 -0.018665203 0.000428868 2 6 -0.018731699 0.018735109 0.000408199 3 6 0.019835808 0.001085307 -0.007017112 4 6 0.000892769 -0.008990308 0.012535244 5 6 0.000874171 0.008974761 0.012552519 6 6 0.019794585 -0.001089586 -0.007041700 7 1 0.000346964 0.000824409 -0.002247990 8 1 0.000354380 -0.000820331 -0.002235648 9 1 -0.004472800 -0.000275555 0.000204565 10 1 -0.008484860 0.000240433 -0.003087941 11 1 0.004653099 -0.001707796 -0.004552176 12 1 -0.004474566 0.000243855 0.000208816 13 1 -0.008475788 -0.000234740 -0.003094547 14 1 0.004652672 0.001711531 -0.004539118 15 6 -0.021051051 0.000032816 -0.021543971 16 6 0.001331292 0.021230497 0.022370363 17 6 0.001341503 -0.021256915 0.022370077 18 1 0.007458458 -0.000000131 -0.001849622 19 1 0.003595647 -0.005369025 -0.009547093 20 1 0.003584427 0.005357225 -0.009578202 21 1 0.000673588 -0.000012748 0.008315289 22 8 0.007525840 -0.017458256 -0.001554348 23 8 0.007558637 0.017444652 -0.001504473 ------------------------------------------------------------------- Cartesian Forces: Max 0.022370363 RMS 0.010079151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015341340 RMS 0.003645175 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18886 0.23094 0.23917 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29849 0.30385 Eigenvalues --- 0.31018 0.32082 0.33256 0.33973 0.35161 Eigenvalues --- 0.35185 0.36042 0.36146 0.38801 0.38928 Eigenvalues --- 0.40717 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.55251 -0.55163 -0.18647 0.18638 0.13894 D98 R23 D87 D85 D8 1 -0.13868 0.13838 -0.11772 0.11760 -0.11481 RFO step: Lambda0=4.437764922D-03 Lambda=-1.42222212D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190545 RMS(Int)= 0.00050411 Iteration 2 RMS(Cart)= 0.00052613 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 -0.01367 0.00000 -0.00169 -0.00221 2.65541 R2 2.62813 0.01531 0.00000 -0.00364 -0.00388 2.62424 R3 2.05098 0.00173 0.00000 0.00361 0.00361 2.05458 R4 2.62781 0.01534 0.00000 -0.00352 -0.00376 2.62405 R5 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R6 2.84853 0.00305 0.00000 0.00837 0.00850 2.85703 R7 2.05895 -0.00040 0.00000 -0.00082 -0.00082 2.05813 R8 4.05508 0.00077 0.00000 0.17472 0.17489 4.22997 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09495 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R11 2.09785 -0.00669 0.00000 -0.01456 -0.01456 2.08329 R12 2.84873 0.00305 0.00000 0.00831 0.00844 2.85717 R13 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R14 2.09491 -0.00748 0.00000 -0.01616 -0.01601 2.07890 R15 2.05906 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R16 4.04979 0.00079 0.00000 0.17550 0.17567 4.22546 R17 4.29146 0.00202 0.00000 0.05763 0.05769 4.34916 R18 4.29183 0.00203 0.00000 0.05767 0.05773 4.34956 R19 2.07412 -0.00234 0.00000 -0.00116 -0.00143 2.07269 R20 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74450 -0.01321 0.00000 -0.03745 -0.03750 2.70700 R22 2.74466 -0.01321 0.00000 -0.03749 -0.03754 2.70713 R23 2.64722 0.00407 0.00000 -0.01755 -0.01700 2.63022 R24 2.02859 0.00227 0.00000 0.00373 0.00373 2.03232 R25 2.66924 -0.00857 0.00000 -0.02618 -0.02637 2.64287 R26 2.02837 0.00231 0.00000 0.00383 0.00383 2.03221 R27 2.66878 -0.00856 0.00000 -0.02603 -0.02623 2.64255 A1 2.05838 -0.00023 0.00000 0.00589 0.00565 2.06403 A2 2.09703 -0.00005 0.00000 -0.00224 -0.00239 2.09464 A3 2.11457 -0.00008 0.00000 -0.00847 -0.00855 2.10602 A4 2.05856 -0.00021 0.00000 0.00590 0.00567 2.06423 A5 2.09692 -0.00005 0.00000 -0.00219 -0.00234 2.09458 A6 2.11454 -0.00010 0.00000 -0.00851 -0.00860 2.10595 A7 2.09784 -0.00052 0.00000 0.00061 0.00111 2.09895 A8 2.10648 -0.00134 0.00000 -0.01240 -0.01282 2.09366 A9 1.66860 0.00668 0.00000 0.03130 0.03108 1.69968 A10 2.00378 0.00024 0.00000 0.01004 0.00999 2.01377 A11 1.69657 -0.00308 0.00000 -0.03389 -0.03396 1.66261 A12 1.71087 0.00004 0.00000 0.00510 0.00560 1.71647 A13 1.96887 -0.00116 0.00000 -0.00096 -0.00132 1.96755 A14 1.91823 -0.00015 0.00000 0.00335 0.00374 1.92197 A15 1.88376 0.00039 0.00000 -0.00505 -0.00508 1.87867 A16 1.93015 0.00094 0.00000 0.00727 0.00709 1.93724 A17 1.91225 0.00039 0.00000 -0.00331 -0.00303 1.90922 A18 1.84594 -0.00036 0.00000 -0.00172 -0.00185 1.84409 A19 1.96883 -0.00115 0.00000 -0.00092 -0.00128 1.96755 A20 1.91225 0.00040 0.00000 -0.00329 -0.00301 1.90924 A21 1.93018 0.00092 0.00000 0.00721 0.00702 1.93720 A22 1.88368 0.00037 0.00000 -0.00511 -0.00515 1.87853 A23 1.91828 -0.00015 0.00000 0.00339 0.00377 1.92206 A24 1.84597 -0.00035 0.00000 -0.00169 -0.00182 1.84416 A25 2.09736 -0.00051 0.00000 0.00069 0.00119 2.09855 A26 2.10628 -0.00135 0.00000 -0.01235 -0.01277 2.09351 A27 1.66962 0.00668 0.00000 0.03119 0.03096 1.70058 A28 2.00361 0.00024 0.00000 0.01007 0.01001 2.01362 A29 1.69774 -0.00309 0.00000 -0.03407 -0.03413 1.66361 A30 1.71072 0.00005 0.00000 0.00500 0.00550 1.71622 A31 2.14671 -0.00067 0.00000 0.00471 0.00485 2.15156 A32 2.14626 -0.00066 0.00000 0.00476 0.00490 2.15116 A33 2.02285 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.89791 -0.00031 0.00000 0.00782 0.00758 1.90549 A35 1.89779 -0.00030 0.00000 0.00785 0.00761 1.90540 A36 1.88859 0.00115 0.00000 0.01767 0.01731 1.90590 A37 1.88853 0.00114 0.00000 0.01767 0.01731 1.90584 A38 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A39 1.88128 -0.00062 0.00000 -0.00871 -0.00865 1.87263 A40 1.53372 0.00303 0.00000 0.00482 0.00415 1.53787 A41 1.79133 0.00538 0.00000 0.01991 0.01976 1.81109 A42 2.30077 -0.00510 0.00000 -0.03750 -0.03730 2.26347 A43 1.90584 -0.00243 0.00000 -0.00154 -0.00169 1.90415 A44 1.94076 0.00390 0.00000 0.03388 0.03379 1.97455 A45 1.88050 -0.00064 0.00000 -0.00865 -0.00860 1.87190 A46 1.53224 0.00303 0.00000 0.00507 0.00441 1.53665 A47 1.79109 0.00538 0.00000 0.01998 0.01982 1.81091 A48 2.30155 -0.00511 0.00000 -0.03768 -0.03747 2.26408 A49 1.90614 -0.00241 0.00000 -0.00156 -0.00172 1.90442 A50 1.94112 0.00391 0.00000 0.03389 0.03379 1.97491 A51 1.07254 -0.00008 0.00000 -0.00572 -0.00591 1.06664 A52 1.81226 -0.00011 0.00000 -0.00105 -0.00107 1.81119 A53 1.81229 -0.00011 0.00000 -0.00100 -0.00102 1.81127 A54 1.87452 0.00013 0.00000 -0.00450 -0.00450 1.87002 A55 1.87450 0.00011 0.00000 -0.00453 -0.00453 1.86997 D1 0.00040 0.00000 0.00000 -0.00004 -0.00004 0.00036 D2 -2.96956 0.00233 0.00000 0.03177 0.03204 -2.93752 D3 2.97015 -0.00233 0.00000 -0.03193 -0.03220 2.93795 D4 0.00019 -0.00001 0.00000 -0.00012 -0.00012 0.00007 D5 -0.61672 -0.00369 0.00000 0.00956 0.00938 -0.60735 D6 2.95477 0.00061 0.00000 0.01144 0.01115 2.96592 D7 1.16033 -0.00334 0.00000 -0.01125 -0.01155 1.14878 D8 2.69852 -0.00133 0.00000 0.04113 0.04111 2.73963 D9 -0.01317 0.00297 0.00000 0.04300 0.04288 0.02971 D10 -1.80761 -0.00098 0.00000 0.02032 0.02018 -1.78743 D11 0.61562 0.00369 0.00000 -0.00947 -0.00930 0.60633 D12 -2.95355 -0.00062 0.00000 -0.01181 -0.01152 -2.96507 D13 -1.15953 0.00332 0.00000 0.01107 0.01137 -1.14815 D14 -2.69942 0.00134 0.00000 -0.04095 -0.04094 -2.74035 D15 0.01459 -0.00297 0.00000 -0.04329 -0.04316 -0.02857 D16 1.80861 0.00097 0.00000 -0.02041 -0.02027 1.78835 D17 -0.58605 -0.00322 0.00000 0.01122 0.01103 -0.57502 D18 -2.74885 -0.00348 0.00000 -0.00007 -0.00009 -2.74894 D19 1.52912 -0.00319 0.00000 0.00299 0.00295 1.53206 D20 2.95925 0.00121 0.00000 0.01853 0.01838 2.97764 D21 0.79646 0.00094 0.00000 0.00724 0.00726 0.80372 D22 -1.20876 0.00123 0.00000 0.01030 0.01030 -1.19846 D23 1.17332 0.00265 0.00000 0.02746 0.02703 1.20035 D24 -0.98947 0.00238 0.00000 0.01616 0.01591 -0.97357 D25 -2.99469 0.00267 0.00000 0.01922 0.01894 -2.97575 D26 1.01692 -0.00250 0.00000 -0.01744 -0.01719 0.99973 D27 -1.31391 0.00195 0.00000 0.02335 0.02342 -1.29050 D28 3.02751 -0.00299 0.00000 -0.01347 -0.01353 3.01398 D29 -1.10287 -0.00276 0.00000 -0.01807 -0.01767 -1.12054 D30 2.84948 0.00168 0.00000 0.02273 0.02294 2.87242 D31 0.90772 -0.00326 0.00000 -0.01409 -0.01401 0.89371 D32 -3.13476 -0.00234 0.00000 -0.02203 -0.02172 3.12670 D33 0.81759 0.00210 0.00000 0.01876 0.01889 0.83647 D34 -1.12418 -0.00284 0.00000 -0.01806 -0.01806 -1.14223 D35 -0.00108 0.00000 0.00000 0.00009 0.00009 -0.00098 D36 2.09770 0.00000 0.00000 -0.00928 -0.00932 2.08838 D37 -2.15736 0.00034 0.00000 -0.00910 -0.00925 -2.16661 D38 2.15514 -0.00034 0.00000 0.00925 0.00941 2.16455 D39 -2.02927 -0.00035 0.00000 -0.00011 -0.00001 -2.02928 D40 -0.00114 0.00000 0.00000 0.00006 0.00006 -0.00108 D41 -2.09997 0.00000 0.00000 0.00942 0.00947 -2.09051 D42 -0.00120 0.00000 0.00000 0.00005 0.00005 -0.00115 D43 2.02693 0.00034 0.00000 0.00023 0.00012 2.02705 D44 1.72254 -0.00041 0.00000 0.02534 0.02537 1.74791 D45 -0.46263 0.00052 0.00000 0.01902 0.01928 -0.44335 D46 -2.53150 -0.00023 0.00000 0.02014 0.02024 -2.51126 D47 0.58791 0.00322 0.00000 -0.01134 -0.01116 0.57675 D48 -2.95959 -0.00120 0.00000 -0.01825 -0.01810 -2.97769 D49 -1.17328 -0.00264 0.00000 -0.02736 -0.02693 -1.20021 D50 -1.52719 0.00320 0.00000 -0.00312 -0.00308 -1.53027 D51 1.20850 -0.00123 0.00000 -0.01003 -0.01003 1.19848 D52 2.99481 -0.00267 0.00000 -0.01913 -0.01885 2.97595 D53 2.75076 0.00348 0.00000 -0.00008 -0.00007 2.75069 D54 -0.79674 -0.00094 0.00000 -0.00699 -0.00701 -0.80375 D55 0.98957 -0.00238 0.00000 -0.01609 -0.01584 0.97373 D56 0.46431 -0.00052 0.00000 -0.01912 -0.01938 0.44493 D57 -1.72087 0.00040 0.00000 -0.02547 -0.02549 -1.74637 D58 2.53322 0.00023 0.00000 -0.02023 -0.02033 2.51289 D59 -1.01682 0.00248 0.00000 0.01738 0.01713 -0.99969 D60 1.31397 -0.00196 0.00000 -0.02339 -0.02345 1.29052 D61 -3.02748 0.00298 0.00000 0.01341 0.01347 -3.01402 D62 1.10292 0.00276 0.00000 0.01802 0.01763 1.12055 D63 -2.84948 -0.00168 0.00000 -0.02274 -0.02295 -2.87243 D64 -0.90775 0.00326 0.00000 0.01406 0.01397 -0.89378 D65 3.13486 0.00233 0.00000 0.02195 0.02164 -3.12668 D66 -0.81754 -0.00211 0.00000 -0.01881 -0.01893 -0.83647 D67 1.12420 0.00284 0.00000 0.01799 0.01798 1.14218 D68 0.50811 -0.00079 0.00000 -0.02372 -0.02386 0.48425 D69 -1.20962 -0.00071 0.00000 -0.02215 -0.02225 -1.23187 D70 -0.50882 0.00079 0.00000 0.02374 0.02388 -0.48494 D71 1.20887 0.00071 0.00000 0.02208 0.02218 1.23105 D72 -2.58748 -0.00006 0.00000 -0.00316 -0.00325 -2.59074 D73 2.58745 0.00006 0.00000 0.00311 0.00321 2.59066 D74 1.56445 0.00246 0.00000 0.00746 0.00741 1.57186 D75 0.45619 0.00257 0.00000 0.01373 0.01388 0.47007 D76 -0.45640 -0.00258 0.00000 -0.01374 -0.01389 -0.47029 D77 -1.56466 -0.00246 0.00000 -0.00747 -0.00742 -1.57208 D78 -1.98653 -0.00038 0.00000 0.00152 0.00161 -1.98491 D79 2.08586 0.00575 0.00000 0.05529 0.05561 2.14147 D80 0.05742 0.00153 0.00000 0.02045 0.02048 0.07790 D81 1.98687 0.00038 0.00000 -0.00159 -0.00168 1.98519 D82 -2.08563 -0.00575 0.00000 -0.05534 -0.05566 -2.14129 D83 -0.05716 -0.00152 0.00000 -0.02049 -0.02053 -0.07769 D84 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D85 1.80532 0.00098 0.00000 -0.02176 -0.02145 1.78387 D86 -1.93325 -0.00478 0.00000 -0.01816 -0.01791 -1.95116 D87 -1.80798 -0.00098 0.00000 0.02219 0.02188 -1.78610 D88 -0.00257 0.00000 0.00000 0.00043 0.00043 -0.00215 D89 2.54204 -0.00576 0.00000 0.00403 0.00397 2.54601 D90 1.93360 0.00478 0.00000 0.01808 0.01783 1.95144 D91 -2.54418 0.00576 0.00000 -0.00368 -0.00362 -2.54780 D92 0.00044 0.00000 0.00000 -0.00008 -0.00008 0.00036 D93 1.95624 0.00009 0.00000 -0.01346 -0.01343 1.94281 D94 -0.03656 -0.00083 0.00000 -0.01259 -0.01250 -0.04906 D95 -2.70994 0.00651 0.00000 0.00799 0.00824 -2.70170 D96 -1.95606 -0.00008 0.00000 0.01351 0.01348 -1.94258 D97 0.03586 0.00082 0.00000 0.01271 0.01263 0.04849 D98 2.71175 -0.00650 0.00000 -0.00821 -0.00847 2.70328 Item Value Threshold Converged? Maximum Force 0.015341 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121848 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.916812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072024 0.703964 -0.677352 2 6 0 -2.073033 -0.701216 -0.678371 3 6 0 -1.136329 -1.360161 0.106838 4 6 0 -0.710288 -0.777212 1.435153 5 6 0 -0.709653 0.774705 1.436438 6 6 0 -1.133927 1.360238 0.108610 7 1 0 -2.655857 1.248772 -1.415196 8 1 0 -2.657624 -1.244064 -1.417083 9 1 0 -1.000758 -2.435912 0.004128 10 1 0 0.275366 -1.172023 1.723025 11 1 0 -1.412908 1.140382 2.202623 12 1 0 -0.997358 2.436083 0.007990 13 1 0 0.276016 1.168190 1.726024 14 1 0 -1.412975 -1.143562 2.201551 15 6 0 2.384066 -0.001055 0.350429 16 6 0 0.689525 0.696822 -1.002549 17 6 0 0.689459 -0.695029 -1.004264 18 1 0 2.236719 -0.002303 1.437306 19 1 0 0.420026 1.384581 -1.784191 20 1 0 0.418370 -1.381306 -1.786576 21 1 0 3.445326 -0.001047 0.067252 22 8 0 1.747087 1.153417 -0.209445 23 8 0 1.746463 -1.153985 -0.212077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405181 0.000000 3 C 2.398144 1.388588 0.000000 4 C 2.917342 2.515916 1.511873 0.000000 5 C 2.515784 2.917116 2.550988 1.551917 0.000000 6 C 1.388690 2.398094 2.720401 2.551054 1.511948 7 H 1.087239 2.164498 3.381137 4.001792 3.484863 8 H 2.164473 1.087256 2.156421 3.485013 4.001575 9 H 3.386864 2.150523 1.089114 2.209862 3.527650 10 H 3.845957 3.391658 2.154145 1.100119 2.200487 11 H 2.986495 3.482438 3.274374 2.181708 1.102419 12 H 2.150544 3.386860 3.800073 3.527671 2.209845 13 H 3.391905 3.846274 3.317987 2.200452 1.100106 14 H 3.483645 2.987524 2.123975 1.102428 2.181698 15 C 4.627108 4.627568 3.781493 3.369581 3.369319 16 C 2.780640 3.113090 2.965748 3.174058 2.812903 17 C 3.112851 2.781655 2.238404 2.813681 3.174059 18 H 4.851377 4.851653 3.871870 3.047186 3.047105 19 H 2.810453 3.433472 3.678565 4.039199 3.467070 20 H 3.432316 2.810290 2.450011 3.466747 4.038395 21 H 5.611829 5.612350 4.779155 4.443277 4.443007 22 O 3.873830 4.272339 3.838255 3.531391 2.981262 23 O 4.271920 3.874400 2.907698 2.981770 3.531281 6 7 8 9 10 6 C 0.000000 7 H 2.156544 0.000000 8 H 3.381092 2.492837 0.000000 9 H 3.799922 4.281441 2.487077 0.000000 10 H 3.317347 4.929579 4.297430 2.486064 0.000000 11 H 2.123925 3.826915 4.509675 4.218190 2.903017 12 H 1.089137 2.487124 4.281448 4.871998 4.192804 13 H 2.154263 4.297631 4.929943 4.193403 2.340215 14 H 3.275254 4.510973 3.828024 2.582394 1.755077 15 C 3.779930 5.484553 5.485236 4.183956 2.775212 16 C 2.236017 3.415627 3.891309 3.699254 3.330595 17 C 2.964345 3.890805 3.416844 2.627615 2.799482 18 H 3.870814 5.799936 5.800354 4.296244 2.301475 19 H 2.449093 3.100913 4.064047 4.451166 4.342547 20 H 3.676604 4.062770 3.101145 2.516494 3.518743 21 H 4.777485 6.401885 6.402682 5.069538 3.763165 22 O 2.905887 4.566054 5.158274 4.525434 3.362748 23 O 3.836769 5.157631 4.566852 3.039294 2.430858 11 12 13 14 15 11 H 0.000000 12 H 2.582234 0.000000 13 H 1.755102 2.486096 0.000000 14 H 2.283945 4.218804 2.902243 0.000000 15 C 4.376130 4.182217 2.775476 4.376014 0.000000 16 C 3.858769 2.625223 2.799694 4.251327 2.277949 17 C 4.251211 3.697820 3.331214 3.859878 2.277825 18 H 3.900156 4.295105 2.301688 3.899591 1.096820 19 H 4.394765 2.515263 3.519825 5.063353 3.214660 20 H 5.062232 4.449406 4.342643 4.394941 3.214941 21 H 5.428177 5.067599 3.763398 5.428044 1.098391 22 O 3.975401 3.037185 2.431113 4.590753 1.432483 23 O 4.590917 4.523889 3.363175 3.975897 1.432550 16 17 18 19 20 16 C 0.000000 17 C 1.391851 0.000000 18 H 2.972453 2.972397 0.000000 19 H 1.075456 2.237332 3.949919 0.000000 20 H 2.237596 1.075397 3.949868 2.765888 0.000000 21 H 3.037422 3.037196 1.826959 3.807918 3.808445 22 O 1.398547 2.273118 2.070559 2.072282 3.267668 23 O 2.273202 1.398377 2.070553 3.267306 2.072330 21 22 23 21 H 0.000000 22 O 2.072043 0.000000 23 O 2.072058 2.307403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067593 0.703714 -0.707807 2 6 0 -2.068464 -0.701467 -0.708690 3 6 0 -1.143105 -1.360246 0.089994 4 6 0 -0.736283 -0.777118 1.424242 5 6 0 -0.735800 0.774798 1.425371 6 6 0 -1.140965 1.360154 0.091510 7 1 0 -2.640789 1.248392 -1.454038 8 1 0 -2.642313 -1.244444 -1.455684 9 1 0 -1.005976 -2.435996 -0.010639 10 1 0 0.245160 -1.171813 1.726317 11 1 0 -1.450045 1.140494 2.181312 12 1 0 -1.003055 2.436000 -0.007248 13 1 0 0.245563 1.168401 1.729075 14 1 0 -1.449898 -1.143451 2.180484 15 6 0 2.373300 -0.000802 0.384098 16 6 0 0.698353 0.696781 -0.993211 17 6 0 0.698432 -0.695069 -0.994778 18 1 0 2.210321 -0.001949 1.468740 19 1 0 0.440076 1.384434 -1.778725 20 1 0 0.438694 -1.381453 -1.780839 21 1 0 3.438527 -0.000731 0.116228 22 8 0 1.744348 1.153554 -0.185012 23 8 0 1.743962 -1.153848 -0.187407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063285 1.0592316 0.9899830 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3020251591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000055 0.006235 -0.000041 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813233 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008267255 -0.006046512 0.001193260 2 6 -0.008247885 0.006068836 0.001187461 3 6 0.008667181 0.000588116 -0.003673805 4 6 -0.000208134 -0.002881174 0.004857299 5 6 -0.000212573 0.002872646 0.004863448 6 6 0.008636543 -0.000579216 -0.003669553 7 1 0.000579708 0.000241129 -0.001148016 8 1 0.000581441 -0.000240067 -0.001142906 9 1 -0.002395558 -0.000232813 0.000484783 10 1 -0.003326309 -0.000537932 -0.001799953 11 1 0.001509915 -0.000581229 -0.001410000 12 1 -0.002390496 0.000222163 0.000484886 13 1 -0.003322814 0.000543675 -0.001803114 14 1 0.001509581 0.000581050 -0.001406405 15 6 -0.007255415 0.000011289 -0.007834234 16 6 -0.000809267 0.009553235 0.009117548 17 6 -0.000831740 -0.009573176 0.009130336 18 1 0.003960165 -0.000001897 0.000137101 19 1 0.001628883 -0.002791710 -0.004248381 20 1 0.001638841 0.002790129 -0.004260770 21 1 0.000424422 -0.000005305 0.003741742 22 8 0.004061401 -0.005750104 -0.001407253 23 8 0.004069366 0.005748866 -0.001393474 ------------------------------------------------------------------- Cartesian Forces: Max 0.009573176 RMS 0.004104652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761688 RMS 0.001409419 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23091 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35161 Eigenvalues --- 0.35186 0.36042 0.36147 0.38801 0.38927 Eigenvalues --- 0.40713 0.40994 0.43290 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.55621 -0.55538 -0.18267 0.18261 0.14320 D98 R23 D87 D85 D8 1 -0.14300 0.13455 -0.11442 0.11434 -0.11017 RFO step: Lambda0=7.683541862D-04 Lambda=-3.69130151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753535 RMS(Int)= 0.00035387 Iteration 2 RMS(Cart)= 0.00034771 RMS(Int)= 0.00016680 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65541 -0.00455 0.00000 0.00381 0.00354 2.65895 R2 2.62424 0.00576 0.00000 -0.00483 -0.00496 2.61929 R3 2.05458 0.00059 0.00000 0.00192 0.00192 2.05651 R4 2.62405 0.00576 0.00000 -0.00467 -0.00479 2.61926 R5 2.05462 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.85703 0.00125 0.00000 0.00514 0.00519 2.86221 R7 2.05813 -0.00011 0.00000 -0.00018 -0.00018 2.05794 R8 4.22997 0.00082 0.00000 0.12721 0.12734 4.35731 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R11 2.08329 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R12 2.85717 0.00125 0.00000 0.00504 0.00508 2.86225 R13 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R14 2.07890 -0.00230 0.00000 -0.00844 -0.00844 2.07045 R15 2.05817 -0.00013 0.00000 -0.00023 -0.00023 2.05794 R16 4.22546 0.00084 0.00000 0.12959 0.12973 4.35519 R17 4.34916 0.00153 0.00000 0.07382 0.07382 4.42298 R18 4.34956 0.00153 0.00000 0.07398 0.07398 4.42354 R19 2.07269 -0.00059 0.00000 0.00196 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07597 R21 2.70700 -0.00402 0.00000 -0.01493 -0.01504 2.69196 R22 2.70713 -0.00402 0.00000 -0.01500 -0.01511 2.69202 R23 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R24 2.03232 0.00089 0.00000 0.00286 0.00286 2.03518 R25 2.64287 -0.00220 0.00000 -0.01157 -0.01157 2.63130 R26 2.03221 0.00091 0.00000 0.00296 0.00296 2.03516 R27 2.64255 -0.00220 0.00000 -0.01134 -0.01134 2.63121 A1 2.06403 -0.00015 0.00000 0.00352 0.00340 2.06743 A2 2.09464 0.00001 0.00000 -0.00357 -0.00384 2.09080 A3 2.10602 -0.00008 0.00000 -0.00661 -0.00683 2.09918 A4 2.06423 -0.00014 0.00000 0.00342 0.00329 2.06752 A5 2.09458 0.00001 0.00000 -0.00350 -0.00378 2.09080 A6 2.10595 -0.00008 0.00000 -0.00658 -0.00680 2.09914 A7 2.09895 -0.00030 0.00000 0.00087 0.00110 2.10005 A8 2.09366 -0.00069 0.00000 -0.01176 -0.01219 2.08147 A9 1.69968 0.00292 0.00000 0.02281 0.02269 1.72237 A10 2.01377 0.00020 0.00000 0.00476 0.00487 2.01864 A11 1.66261 -0.00129 0.00000 -0.02515 -0.02512 1.63750 A12 1.71647 0.00018 0.00000 0.01647 0.01669 1.73316 A13 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96723 A14 1.92197 -0.00001 0.00000 -0.00745 -0.00720 1.91477 A15 1.87867 0.00009 0.00000 -0.00031 -0.00035 1.87833 A16 1.93724 0.00030 0.00000 0.01025 0.01012 1.94736 A17 1.90922 0.00015 0.00000 -0.00230 -0.00213 1.90709 A18 1.84409 -0.00013 0.00000 -0.00038 -0.00045 1.84364 A19 1.96755 -0.00039 0.00000 -0.00011 -0.00029 1.96726 A20 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A21 1.93720 0.00030 0.00000 0.01024 0.01010 1.94731 A22 1.87853 0.00009 0.00000 -0.00031 -0.00035 1.87818 A23 1.92206 -0.00001 0.00000 -0.00742 -0.00717 1.91489 A24 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A25 2.09855 -0.00030 0.00000 0.00106 0.00129 2.09985 A26 2.09351 -0.00069 0.00000 -0.01163 -0.01206 2.08146 A27 1.70058 0.00292 0.00000 0.02233 0.02220 1.72278 A28 2.01362 0.00020 0.00000 0.00486 0.00497 2.01859 A29 1.66361 -0.00130 0.00000 -0.02559 -0.02554 1.63807 A30 1.71622 0.00019 0.00000 0.01633 0.01656 1.73277 A31 2.15156 0.00000 0.00000 0.00514 0.00496 2.15652 A32 2.15116 0.00000 0.00000 0.00518 0.00500 2.15616 A33 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92300 A34 1.90549 -0.00011 0.00000 0.01087 0.01092 1.91641 A35 1.90540 -0.00010 0.00000 0.01094 0.01099 1.91638 A36 1.90590 0.00048 0.00000 0.01017 0.01009 1.91599 A37 1.90584 0.00048 0.00000 0.01020 0.01012 1.91596 A38 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A39 1.87263 -0.00033 0.00000 -0.00673 -0.00672 1.86591 A40 1.53787 0.00144 0.00000 0.00788 0.00738 1.54525 A41 1.81109 0.00234 0.00000 0.03128 0.03120 1.84229 A42 2.26347 -0.00235 0.00000 -0.03631 -0.03613 2.22734 A43 1.90415 -0.00096 0.00000 -0.00054 -0.00077 1.90338 A44 1.97455 0.00161 0.00000 0.02158 0.02111 1.99566 A45 1.87190 -0.00033 0.00000 -0.00632 -0.00630 1.86560 A46 1.53665 0.00144 0.00000 0.00871 0.00822 1.54487 A47 1.81091 0.00234 0.00000 0.03149 0.03142 1.84233 A48 2.26408 -0.00235 0.00000 -0.03674 -0.03655 2.22753 A49 1.90442 -0.00095 0.00000 -0.00073 -0.00098 1.90345 A50 1.97491 0.00161 0.00000 0.02140 0.02089 1.99581 A51 1.06664 -0.00019 0.00000 -0.00784 -0.00792 1.05871 A52 1.81119 -0.00015 0.00000 -0.00286 -0.00285 1.80834 A53 1.81127 -0.00015 0.00000 -0.00278 -0.00277 1.80850 A54 1.87002 0.00008 0.00000 -0.00302 -0.00318 1.86684 A55 1.86997 0.00008 0.00000 -0.00299 -0.00315 1.86682 D1 0.00036 0.00000 0.00000 -0.00027 -0.00027 0.00010 D2 -2.93752 0.00118 0.00000 0.03685 0.03701 -2.90050 D3 2.93795 -0.00118 0.00000 -0.03728 -0.03744 2.90051 D4 0.00007 0.00000 0.00000 -0.00016 -0.00016 -0.00009 D5 -0.60735 -0.00163 0.00000 0.00798 0.00785 -0.59949 D6 2.96592 0.00042 0.00000 0.02190 0.02162 2.98754 D7 1.14878 -0.00144 0.00000 -0.00824 -0.00835 1.14043 D8 2.73963 -0.00045 0.00000 0.04486 0.04484 2.78447 D9 0.02971 0.00160 0.00000 0.05878 0.05861 0.08832 D10 -1.78743 -0.00026 0.00000 0.02865 0.02864 -1.75879 D11 0.60633 0.00163 0.00000 -0.00742 -0.00730 0.59903 D12 -2.96507 -0.00042 0.00000 -0.02256 -0.02227 -2.98734 D13 -1.14815 0.00143 0.00000 0.00802 0.00814 -1.14002 D14 -2.74035 0.00045 0.00000 -0.04441 -0.04439 -2.78475 D15 -0.02857 -0.00160 0.00000 -0.05955 -0.05936 -0.08793 D16 1.78835 0.00025 0.00000 -0.02897 -0.02895 1.75940 D17 -0.57502 -0.00147 0.00000 0.00812 0.00800 -0.56702 D18 -2.74894 -0.00157 0.00000 0.00046 0.00048 -2.74846 D19 1.53206 -0.00146 0.00000 0.00496 0.00491 1.53697 D20 2.97764 0.00069 0.00000 0.02645 0.02644 3.00408 D21 0.80372 0.00059 0.00000 0.01880 0.01892 0.82264 D22 -1.19846 0.00070 0.00000 0.02329 0.02335 -1.17511 D23 1.20035 0.00110 0.00000 0.01970 0.01948 1.21984 D24 -0.97357 0.00100 0.00000 0.01205 0.01197 -0.96160 D25 -2.97575 0.00111 0.00000 0.01654 0.01639 -2.95935 D26 0.99973 -0.00105 0.00000 -0.01180 -0.01166 0.98807 D27 -1.29050 0.00100 0.00000 0.02566 0.02571 -1.26479 D28 3.01398 -0.00119 0.00000 -0.00078 -0.00086 3.01312 D29 -1.12054 -0.00101 0.00000 -0.01172 -0.01148 -1.13202 D30 2.87242 0.00103 0.00000 0.02574 0.02588 2.89830 D31 0.89371 -0.00115 0.00000 -0.00070 -0.00069 0.89303 D32 3.12670 -0.00098 0.00000 -0.01423 -0.01389 3.11281 D33 0.83647 0.00107 0.00000 0.02323 0.02347 0.85994 D34 -1.14223 -0.00112 0.00000 -0.00321 -0.00310 -1.14533 D35 -0.00098 0.00000 0.00000 0.00034 0.00035 -0.00064 D36 2.08838 -0.00003 0.00000 -0.00170 -0.00175 2.08663 D37 -2.16661 0.00007 0.00000 0.00236 0.00227 -2.16433 D38 2.16455 -0.00007 0.00000 -0.00172 -0.00163 2.16292 D39 -2.02928 -0.00011 0.00000 -0.00376 -0.00372 -2.03300 D40 -0.00108 0.00000 0.00000 0.00030 0.00030 -0.00078 D41 -2.09051 0.00004 0.00000 0.00239 0.00244 -2.08807 D42 -0.00115 0.00000 0.00000 0.00035 0.00035 -0.00080 D43 2.02705 0.00011 0.00000 0.00441 0.00437 2.03142 D44 1.74791 0.00017 0.00000 0.02711 0.02714 1.77505 D45 -0.44335 0.00046 0.00000 0.02531 0.02554 -0.41781 D46 -2.51126 0.00020 0.00000 0.02288 0.02299 -2.48827 D47 0.57675 0.00147 0.00000 -0.00877 -0.00865 0.56810 D48 -2.97769 -0.00069 0.00000 -0.02596 -0.02594 -3.00364 D49 -1.20021 -0.00110 0.00000 -0.01956 -0.01934 -1.21955 D50 -1.53027 0.00146 0.00000 -0.00560 -0.00555 -1.53582 D51 1.19848 -0.00070 0.00000 -0.02279 -0.02284 1.17563 D52 2.97595 -0.00111 0.00000 -0.01638 -0.01624 2.95972 D53 2.75069 0.00157 0.00000 -0.00109 -0.00111 2.74958 D54 -0.80375 -0.00059 0.00000 -0.01828 -0.01841 -0.82216 D55 0.97373 -0.00100 0.00000 -0.01188 -0.01180 0.96193 D56 0.44493 -0.00046 0.00000 -0.02581 -0.02604 0.41890 D57 -1.74637 -0.00017 0.00000 -0.02764 -0.02768 -1.77405 D58 2.51289 -0.00020 0.00000 -0.02342 -0.02353 2.48936 D59 -0.99969 0.00104 0.00000 0.01170 0.01156 -0.98813 D60 1.29052 -0.00100 0.00000 -0.02574 -0.02579 1.26473 D61 -3.01402 0.00118 0.00000 0.00071 0.00079 -3.01323 D62 1.12055 0.00101 0.00000 0.01164 0.01140 1.13195 D63 -2.87243 -0.00103 0.00000 -0.02580 -0.02595 -2.89838 D64 -0.89378 0.00115 0.00000 0.00065 0.00063 -0.89315 D65 -3.12668 0.00097 0.00000 0.01414 0.01381 -3.11287 D66 -0.83647 -0.00107 0.00000 -0.02330 -0.02353 -0.86000 D67 1.14218 0.00111 0.00000 0.00315 0.00304 1.14522 D68 0.48425 -0.00060 0.00000 -0.03146 -0.03145 0.45280 D69 -1.23187 -0.00048 0.00000 -0.02844 -0.02844 -1.26031 D70 -0.48494 0.00060 0.00000 0.03168 0.03166 -0.45328 D71 1.23105 0.00047 0.00000 0.02851 0.02851 1.25956 D72 -2.59074 -0.00012 0.00000 -0.00451 -0.00455 -2.59528 D73 2.59066 0.00012 0.00000 0.00450 0.00453 2.59519 D74 1.57186 0.00082 0.00000 0.00369 0.00366 1.57552 D75 0.47007 0.00106 0.00000 0.01270 0.01274 0.48281 D76 -0.47029 -0.00106 0.00000 -0.01262 -0.01266 -0.48295 D77 -1.57208 -0.00082 0.00000 -0.00361 -0.00358 -1.57566 D78 -1.98491 0.00028 0.00000 0.02226 0.02228 -1.96263 D79 2.14147 0.00278 0.00000 0.06242 0.06249 2.20396 D80 0.07790 0.00102 0.00000 0.04296 0.04313 0.12103 D81 1.98519 -0.00028 0.00000 -0.02248 -0.02250 1.96269 D82 -2.14129 -0.00278 0.00000 -0.06258 -0.06264 -2.20393 D83 -0.07769 -0.00102 0.00000 -0.04314 -0.04331 -0.12099 D84 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D85 1.78387 0.00053 0.00000 -0.01190 -0.01187 1.77200 D86 -1.95116 -0.00209 0.00000 -0.03296 -0.03278 -1.98393 D87 -1.78610 -0.00053 0.00000 0.01342 0.01337 -1.77272 D88 -0.00215 0.00000 0.00000 0.00146 0.00144 -0.00070 D89 2.54601 -0.00262 0.00000 -0.01960 -0.01946 2.52655 D90 1.95144 0.00209 0.00000 0.03272 0.03254 1.98398 D91 -2.54780 0.00262 0.00000 0.02076 0.02061 -2.52719 D92 0.00036 0.00000 0.00000 -0.00030 -0.00030 0.00006 D93 1.94281 -0.00021 0.00000 -0.01921 -0.01913 1.92367 D94 -0.04906 -0.00057 0.00000 -0.02660 -0.02662 -0.07568 D95 -2.70170 0.00289 0.00000 0.00948 0.00998 -2.69173 D96 -1.94258 0.00021 0.00000 0.01919 0.01911 -1.92347 D97 0.04849 0.00057 0.00000 0.02707 0.02709 0.07558 D98 2.70328 -0.00289 0.00000 -0.01045 -0.01098 2.69230 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118327 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy=-1.624608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111154 0.704960 -0.657962 2 6 0 -2.112003 -0.702094 -0.659097 3 6 0 -1.170884 -1.363804 0.113931 4 6 0 -0.721471 -0.780297 1.437417 5 6 0 -0.720939 0.777959 1.438814 6 6 0 -1.169108 1.364189 0.116087 7 1 0 -2.676288 1.246650 -1.413938 8 1 0 -2.677859 -1.241879 -1.415899 9 1 0 -1.062976 -2.442782 0.013329 10 1 0 0.261583 -1.183763 1.704326 11 1 0 -1.410724 1.140107 2.213747 12 1 0 -1.059974 2.443221 0.017402 13 1 0 0.262201 1.180224 1.707214 14 1 0 -1.410884 -1.143363 2.212255 15 6 0 2.415242 -0.001166 0.342089 16 6 0 0.731621 0.694571 -1.002092 17 6 0 0.731271 -0.693176 -1.003534 18 1 0 2.263209 -0.002251 1.429291 19 1 0 0.455721 1.352838 -1.808581 20 1 0 0.454517 -1.349787 -1.811071 21 1 0 3.488913 -0.001258 0.109581 22 8 0 1.798179 1.148105 -0.230341 23 8 0 1.797492 -1.148925 -0.232705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399940 1.386051 0.000000 4 C 2.920243 2.516955 1.514618 0.000000 5 C 2.516842 2.920076 2.558303 1.558256 0.000000 6 C 1.386067 2.399893 2.727994 2.558342 1.514638 7 H 1.088258 2.164673 3.378623 4.007499 3.490166 8 H 2.164672 1.088260 2.150864 3.490261 4.007326 9 H 3.384906 2.140703 1.089017 2.215516 3.538668 10 H 3.844159 3.384034 2.147961 1.095638 2.210023 11 H 2.987753 3.484069 3.276633 2.183051 1.098852 12 H 2.140711 3.384882 3.809863 3.538657 2.215504 13 H 3.384190 3.844398 3.326314 2.209988 1.095637 14 H 3.484942 2.988469 2.123477 1.098854 2.183051 15 C 4.689027 4.689309 3.843064 3.412588 3.412547 16 C 2.863547 3.186615 3.016942 3.199674 2.841638 17 C 3.186469 2.864075 2.305790 2.841882 3.199722 18 H 4.898145 4.898329 3.921351 3.084435 3.084471 19 H 2.886609 3.483858 3.704327 4.058639 3.501513 20 H 3.483434 2.886794 2.519476 3.501420 4.058418 21 H 5.696368 5.696692 4.854921 4.483011 4.482956 22 O 3.957539 4.347021 3.904299 3.584521 3.044511 23 O 4.346866 3.957981 2.996262 3.044728 3.584599 6 7 8 9 10 6 C 0.000000 7 H 2.150903 0.000000 8 H 3.378594 2.488530 0.000000 9 H 3.809836 4.272210 2.468341 0.000000 10 H 3.325875 4.925603 4.287132 2.489791 0.000000 11 H 2.123387 3.843580 4.522590 4.218989 2.908005 12 H 1.089018 2.468398 4.272219 4.886006 4.212748 13 H 2.148063 4.287274 4.925887 4.213255 2.363990 14 H 3.277223 4.523570 3.844272 2.577752 1.748362 15 C 3.842244 5.528504 5.528975 4.262343 2.809354 16 C 2.304666 3.476816 3.942794 3.754283 3.327728 17 C 3.016247 3.942438 3.477540 2.704525 2.791736 18 H 3.920774 5.834581 5.834889 4.361725 2.340539 19 H 2.518838 3.158559 4.087307 4.475771 4.337344 20 H 3.703480 4.086703 3.159048 2.612634 3.524600 21 H 4.854034 6.472100 6.472658 5.166236 3.789088 22 O 2.995246 4.629413 5.210805 4.597831 3.397304 23 O 3.903602 5.210450 4.630049 3.149107 2.472310 11 12 13 14 15 11 H 0.000000 12 H 2.577802 0.000000 13 H 1.748388 2.489733 0.000000 14 H 2.283471 4.219491 2.907462 0.000000 15 C 4.409492 4.261171 2.809775 4.409237 0.000000 16 C 3.889700 2.703138 2.792231 4.277891 2.263946 17 C 4.277847 3.753379 3.328335 3.890090 2.263921 18 H 3.926594 4.360884 2.340838 3.926083 1.097780 19 H 4.439368 2.611605 3.525345 5.087470 3.209117 20 H 5.087029 4.474808 4.337773 4.439536 3.209255 21 H 5.453134 5.164915 3.789459 5.452857 1.098558 22 O 4.033694 3.147656 2.472727 4.638447 1.424524 23 O 4.638690 4.596866 3.397843 4.033799 1.424554 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956847 2.956831 0.000000 19 H 1.076969 2.215898 3.948049 0.000000 20 H 2.215995 1.076962 3.948058 2.702627 0.000000 21 H 3.053302 3.053254 1.801106 3.835776 3.836012 22 O 1.392422 2.264163 2.072185 2.082054 3.247091 23 O 2.264181 1.392376 2.072193 3.246930 2.082106 21 22 23 21 H 0.000000 22 O 2.072478 0.000000 23 O 2.072487 2.297032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103354 0.704114 -0.716226 2 6 0 -2.103834 -0.702942 -0.716671 3 6 0 -1.184062 -1.364026 0.082156 4 6 0 -0.771173 -0.779742 1.417148 5 6 0 -0.771054 0.778514 1.417769 6 6 0 -1.183000 1.363969 0.082976 7 1 0 -2.647720 1.245281 -1.487659 8 1 0 -2.648639 -1.243248 -1.488399 9 1 0 -1.073182 -2.443026 -0.014909 10 1 0 0.204306 -1.182825 1.711062 11 1 0 -1.481872 1.140876 2.173353 12 1 0 -1.071466 2.442979 -0.013233 13 1 0 0.204277 1.181164 1.712766 14 1 0 -1.481443 -1.142595 2.173014 15 6 0 2.394151 -0.000363 0.407668 16 6 0 0.747776 0.694274 -0.982433 17 6 0 0.747799 -0.693474 -0.983181 18 1 0 2.212425 -0.000943 1.490302 19 1 0 0.493889 1.352067 -1.796503 20 1 0 0.493403 -1.350559 -1.797655 21 1 0 3.473782 -0.000300 0.204626 22 8 0 1.792707 1.148465 -0.182017 23 8 0 1.792636 -1.148566 -0.183233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097607 1.0247957 0.9593828 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1170398577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000207 0.005302 -0.000069 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546636 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326654 -0.000252815 -0.000009000 2 6 -0.001312128 0.000250389 0.000003720 3 6 0.000988403 -0.000052657 -0.000516627 4 6 -0.000471197 0.000034183 0.000444591 5 6 -0.000471047 -0.000038617 0.000452346 6 6 0.000994218 0.000066020 -0.000508908 7 1 -0.000002516 -0.000008945 -0.000052746 8 1 -0.000001344 0.000008907 -0.000053857 9 1 -0.000295092 -0.000081548 0.000328000 10 1 -0.000231755 -0.000221925 -0.000407574 11 1 0.000006751 -0.000013076 0.000042919 12 1 -0.000300121 0.000082519 0.000330970 13 1 -0.000233711 0.000224606 -0.000413696 14 1 0.000003522 0.000011753 0.000040978 15 6 0.000131895 -0.000001099 -0.000640903 16 6 -0.000536732 0.001376319 0.001108922 17 6 -0.000532453 -0.001382453 0.001107592 18 1 0.000255422 -0.000000953 0.000345984 19 1 0.000287853 -0.000356536 -0.000554961 20 1 0.000292281 0.000357472 -0.000550187 21 1 0.000049621 -0.000001207 0.000215505 22 8 0.001356193 -0.000041440 -0.000357950 23 8 0.001348589 0.000041104 -0.000355117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382453 RMS 0.000543251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018486 RMS 0.000248929 Search for a saddle point. Step number 3 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32069 0.33290 0.33977 0.35161 Eigenvalues --- 0.35186 0.36041 0.36145 0.38800 0.38926 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.55833 -0.55786 0.18002 -0.17992 -0.14543 D95 R23 D85 D87 D11 1 0.14542 0.13254 0.11207 -0.11193 0.10535 RFO step: Lambda0=3.128178926D-06 Lambda=-2.23988726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856595 RMS(Int)= 0.00007614 Iteration 2 RMS(Cart)= 0.00006810 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61929 0.00102 0.00000 0.00041 0.00041 2.61969 R3 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R4 2.61926 0.00101 0.00000 0.00052 0.00051 2.61977 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86221 0.00009 0.00000 0.00079 0.00076 2.86297 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35731 0.00064 0.00000 0.02197 0.02200 4.37931 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07020 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R12 2.86225 0.00009 0.00000 0.00069 0.00066 2.86291 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R16 4.35519 0.00064 0.00000 0.02487 0.02489 4.38008 R17 4.42298 0.00052 0.00000 0.00047 0.00045 4.42343 R18 4.42354 0.00052 0.00000 -0.00017 -0.00019 4.42335 R19 2.07450 0.00027 0.00000 0.00175 0.00178 2.07629 R20 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69196 -0.00013 0.00000 0.00084 0.00081 2.69277 R22 2.69202 -0.00013 0.00000 0.00074 0.00071 2.69273 R23 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03518 0.00012 0.00000 0.00055 0.00055 2.03573 R25 2.63130 0.00053 0.00000 0.00092 0.00098 2.63228 R26 2.03516 0.00012 0.00000 0.00060 0.00060 2.03577 R27 2.63121 0.00053 0.00000 0.00115 0.00121 2.63242 A1 2.06743 -0.00011 0.00000 0.00035 0.00035 2.06778 A2 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A3 2.09918 0.00008 0.00000 0.00005 0.00006 2.09924 A4 2.06752 -0.00010 0.00000 0.00018 0.00018 2.06770 A5 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A6 2.09914 0.00007 0.00000 0.00013 0.00013 2.09928 A7 2.10005 -0.00011 0.00000 -0.00076 -0.00076 2.09929 A8 2.08147 -0.00005 0.00000 -0.00070 -0.00073 2.08073 A9 1.72237 0.00058 0.00000 0.00468 0.00469 1.72706 A10 2.01864 0.00000 0.00000 -0.00189 -0.00188 2.01675 A11 1.63750 -0.00025 0.00000 -0.00327 -0.00329 1.63421 A12 1.73316 0.00002 0.00000 0.00624 0.00623 1.73939 A13 1.96723 0.00007 0.00000 0.00052 0.00053 1.96776 A14 1.91477 0.00000 0.00000 -0.00489 -0.00491 1.90986 A15 1.87833 -0.00003 0.00000 0.00150 0.00152 1.87984 A16 1.94736 -0.00006 0.00000 0.00249 0.00250 1.94985 A17 1.90709 0.00000 0.00000 0.00006 0.00004 1.90713 A18 1.84364 0.00003 0.00000 0.00032 0.00033 1.84397 A19 1.96726 0.00007 0.00000 0.00048 0.00048 1.96774 A20 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A21 1.94731 -0.00006 0.00000 0.00255 0.00255 1.94986 A22 1.87818 -0.00003 0.00000 0.00168 0.00170 1.87988 A23 1.91489 0.00000 0.00000 -0.00498 -0.00501 1.90988 A24 1.84369 0.00003 0.00000 0.00024 0.00025 1.84394 A25 2.09985 -0.00011 0.00000 -0.00045 -0.00045 2.09939 A26 2.08146 -0.00005 0.00000 -0.00064 -0.00067 2.08079 A27 1.72278 0.00058 0.00000 0.00408 0.00409 1.72687 A28 2.01859 0.00000 0.00000 -0.00177 -0.00176 2.01683 A29 1.63807 -0.00025 0.00000 -0.00397 -0.00399 1.63408 A30 1.73277 0.00002 0.00000 0.00641 0.00640 1.73918 A31 2.15652 0.00021 0.00000 -0.00174 -0.00176 2.15476 A32 2.15616 0.00021 0.00000 -0.00132 -0.00135 2.15481 A33 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91641 -0.00023 0.00000 0.00256 0.00267 1.91908 A35 1.91638 -0.00023 0.00000 0.00262 0.00273 1.91912 A36 1.91599 -0.00005 0.00000 -0.00025 -0.00021 1.91577 A37 1.91596 -0.00005 0.00000 -0.00019 -0.00015 1.91581 A38 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A39 1.86591 -0.00010 0.00000 -0.00171 -0.00172 1.86419 A40 1.54525 0.00016 0.00000 -0.00044 -0.00048 1.54477 A41 1.84229 0.00054 0.00000 0.01943 0.01946 1.86176 A42 2.22734 -0.00024 0.00000 -0.00775 -0.00774 2.21959 A43 1.90338 -0.00017 0.00000 -0.00070 -0.00080 1.90257 A44 1.99566 0.00010 0.00000 -0.00065 -0.00070 1.99495 A45 1.86560 -0.00010 0.00000 -0.00118 -0.00118 1.86442 A46 1.54487 0.00016 0.00000 0.00039 0.00036 1.54523 A47 1.84233 0.00054 0.00000 0.01952 0.01956 1.86189 A48 2.22753 -0.00024 0.00000 -0.00815 -0.00816 2.21937 A49 1.90345 -0.00017 0.00000 -0.00091 -0.00102 1.90242 A50 1.99581 0.00010 0.00000 -0.00092 -0.00099 1.99482 A51 1.05871 -0.00018 0.00000 0.00256 0.00255 1.06126 A52 1.80834 0.00013 0.00000 0.01430 0.01426 1.82260 A53 1.80850 0.00013 0.00000 0.01412 0.01408 1.82258 A54 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A55 1.86682 -0.00004 0.00000 -0.00113 -0.00135 1.86548 D1 0.00010 0.00000 0.00000 -0.00030 -0.00030 -0.00020 D2 -2.90050 0.00009 0.00000 0.00115 0.00115 -2.89935 D3 2.90051 -0.00009 0.00000 -0.00141 -0.00141 2.89910 D4 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D5 -0.59949 -0.00025 0.00000 0.00087 0.00088 -0.59861 D6 2.98754 0.00015 0.00000 0.00855 0.00854 2.99608 D7 1.14043 -0.00022 0.00000 -0.00143 -0.00143 1.13899 D8 2.78447 -0.00015 0.00000 0.00209 0.00209 2.78657 D9 0.08832 0.00025 0.00000 0.00976 0.00976 0.09807 D10 -1.75879 -0.00012 0.00000 -0.00021 -0.00022 -1.75901 D11 0.59903 0.00025 0.00000 -0.00004 -0.00005 0.59898 D12 -2.98734 -0.00015 0.00000 -0.00899 -0.00899 -2.99632 D13 -1.14002 0.00022 0.00000 0.00113 0.00114 -1.13887 D14 -2.78475 0.00015 0.00000 -0.00161 -0.00162 -2.78636 D15 -0.08793 -0.00025 0.00000 -0.01056 -0.01055 -0.09848 D16 1.75940 0.00012 0.00000 -0.00043 -0.00042 1.75897 D17 -0.56702 -0.00029 0.00000 -0.00031 -0.00031 -0.56733 D18 -2.74846 -0.00025 0.00000 -0.00023 -0.00022 -2.74868 D19 1.53697 -0.00027 0.00000 0.00109 0.00109 1.53806 D20 3.00408 0.00011 0.00000 0.00805 0.00804 3.01212 D21 0.82264 0.00014 0.00000 0.00813 0.00814 0.83078 D22 -1.17511 0.00012 0.00000 0.00945 0.00945 -1.16567 D23 1.21984 0.00022 0.00000 0.00302 0.00303 1.22287 D24 -0.96160 0.00025 0.00000 0.00311 0.00313 -0.95848 D25 -2.95935 0.00023 0.00000 0.00443 0.00444 -2.95492 D26 0.98807 -0.00011 0.00000 -0.00175 -0.00176 0.98631 D27 -1.26479 0.00010 0.00000 0.00705 0.00705 -1.25774 D28 3.01312 -0.00010 0.00000 0.00592 0.00591 3.01902 D29 -1.13202 -0.00004 0.00000 -0.00106 -0.00105 -1.13307 D30 2.89830 0.00017 0.00000 0.00774 0.00776 2.90606 D31 0.89303 -0.00003 0.00000 0.00662 0.00661 0.89964 D32 3.11281 0.00001 0.00000 0.00061 0.00063 3.11343 D33 0.85994 0.00022 0.00000 0.00941 0.00944 0.86938 D34 -1.14533 0.00002 0.00000 0.00829 0.00829 -1.13704 D35 -0.00064 0.00000 0.00000 0.00079 0.00079 0.00015 D36 2.08663 0.00000 0.00000 0.00324 0.00326 2.08989 D37 -2.16433 0.00000 0.00000 0.00506 0.00508 -2.15925 D38 2.16292 0.00000 0.00000 -0.00336 -0.00339 2.15953 D39 -2.03300 0.00000 0.00000 -0.00091 -0.00092 -2.03392 D40 -0.00078 0.00000 0.00000 0.00091 0.00091 0.00013 D41 -2.08807 0.00000 0.00000 -0.00147 -0.00149 -2.08956 D42 -0.00080 0.00000 0.00000 0.00098 0.00098 0.00018 D43 2.03142 0.00000 0.00000 0.00279 0.00281 2.03423 D44 1.77505 0.00015 0.00000 0.00429 0.00426 1.77931 D45 -0.41781 0.00011 0.00000 0.00544 0.00542 -0.41239 D46 -2.48827 0.00013 0.00000 0.00385 0.00383 -2.48444 D47 0.56810 0.00028 0.00000 -0.00109 -0.00109 0.56701 D48 -3.00364 -0.00011 0.00000 -0.00823 -0.00823 -3.01187 D49 -1.21955 -0.00022 0.00000 -0.00336 -0.00337 -1.22292 D50 -1.53582 0.00027 0.00000 -0.00257 -0.00257 -1.53839 D51 1.17563 -0.00013 0.00000 -0.00972 -0.00972 1.16591 D52 2.95972 -0.00023 0.00000 -0.00484 -0.00485 2.95487 D53 2.74958 0.00025 0.00000 -0.00121 -0.00121 2.74836 D54 -0.82216 -0.00014 0.00000 -0.00835 -0.00836 -0.83052 D55 0.96193 -0.00025 0.00000 -0.00347 -0.00349 0.95844 D56 0.41890 -0.00011 0.00000 -0.00672 -0.00670 0.41220 D57 -1.77405 -0.00016 0.00000 -0.00548 -0.00545 -1.77949 D58 2.48936 -0.00013 0.00000 -0.00516 -0.00514 2.48422 D59 -0.98813 0.00011 0.00000 0.00180 0.00180 -0.98633 D60 1.26473 -0.00010 0.00000 -0.00699 -0.00699 1.25774 D61 -3.01323 0.00010 0.00000 -0.00583 -0.00582 -3.01905 D62 1.13195 0.00004 0.00000 0.00116 0.00115 1.13310 D63 -2.89838 -0.00018 0.00000 -0.00763 -0.00764 -2.90602 D64 -0.89315 0.00003 0.00000 -0.00647 -0.00647 -0.89961 D65 -3.11287 -0.00001 0.00000 -0.00050 -0.00052 -3.11339 D66 -0.86000 -0.00023 0.00000 -0.00929 -0.00931 -0.86932 D67 1.14522 -0.00002 0.00000 -0.00813 -0.00814 1.13709 D68 0.45280 -0.00014 0.00000 -0.00650 -0.00648 0.44633 D69 -1.26031 -0.00019 0.00000 -0.01567 -0.01568 -1.27598 D70 -0.45328 0.00014 0.00000 0.00706 0.00704 -0.44624 D71 1.25956 0.00019 0.00000 0.01652 0.01653 1.27609 D72 -2.59528 -0.00007 0.00000 0.00343 0.00349 -2.59179 D73 2.59519 0.00007 0.00000 -0.00342 -0.00348 2.59171 D74 1.57552 0.00002 0.00000 0.00403 0.00403 1.57954 D75 0.48281 0.00017 0.00000 -0.00282 -0.00295 0.47986 D76 -0.48295 -0.00017 0.00000 0.00294 0.00308 -0.47987 D77 -1.57566 -0.00002 0.00000 -0.00390 -0.00390 -1.57956 D78 -1.96263 0.00043 0.00000 0.03462 0.03458 -1.92805 D79 2.20396 0.00038 0.00000 0.03690 0.03685 2.24080 D80 0.12103 0.00025 0.00000 0.03824 0.03826 0.15929 D81 1.96269 -0.00043 0.00000 -0.03481 -0.03477 1.92792 D82 -2.20393 -0.00038 0.00000 -0.03701 -0.03696 -2.24089 D83 -0.12099 -0.00025 0.00000 -0.03839 -0.03841 -0.15941 D84 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D85 1.77200 0.00001 0.00000 -0.00425 -0.00426 1.76774 D86 -1.98393 -0.00049 0.00000 -0.02164 -0.02165 -2.00558 D87 -1.77272 -0.00001 0.00000 0.00569 0.00570 -1.76702 D88 -0.00070 0.00000 0.00000 0.00141 0.00141 0.00071 D89 2.52655 -0.00050 0.00000 -0.01598 -0.01597 2.51057 D90 1.98398 0.00049 0.00000 0.02141 0.02143 2.00541 D91 -2.52719 0.00050 0.00000 0.01714 0.01713 -2.51005 D92 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D93 1.92367 -0.00006 0.00000 -0.01619 -0.01613 1.90754 D94 -0.07568 -0.00013 0.00000 -0.02374 -0.02375 -0.09943 D95 -2.69173 0.00041 0.00000 -0.00754 -0.00750 -2.69923 D96 -1.92347 0.00006 0.00000 0.01602 0.01597 -1.90750 D97 0.07558 0.00013 0.00000 0.02414 0.02414 0.09972 D98 2.69230 -0.00041 0.00000 0.00646 0.00643 2.69873 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043507 0.001800 NO RMS Displacement 0.008552 0.001200 NO Predicted change in Energy=-1.122899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118745 0.705439 -0.655498 2 6 0 -2.119331 -0.702612 -0.656791 3 6 0 -1.177108 -1.364579 0.115158 4 6 0 -0.726746 -0.780262 1.438423 5 6 0 -0.726116 0.778162 1.439882 6 6 0 -1.176198 1.365283 0.117800 7 1 0 -2.684023 1.246525 -1.411881 8 1 0 -2.685087 -1.241846 -1.414133 9 1 0 -1.075658 -2.444712 0.019777 10 1 0 0.256473 -1.186291 1.700248 11 1 0 -1.412861 1.140375 2.217578 12 1 0 -1.073701 2.445474 0.024239 13 1 0 0.257471 1.182914 1.702339 14 1 0 -1.413919 -1.143382 2.215311 15 6 0 2.426974 -0.001341 0.339072 16 6 0 0.740289 0.694962 -1.000287 17 6 0 0.739594 -0.693869 -1.001482 18 1 0 2.256789 -0.002246 1.424535 19 1 0 0.461172 1.346710 -1.811343 20 1 0 0.460350 -1.343766 -1.814003 21 1 0 3.504557 -0.001546 0.127821 22 8 0 1.821202 1.147489 -0.247203 23 8 0 1.820307 -1.148600 -0.249299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401158 1.386322 0.000000 4 C 2.920526 2.516992 1.515019 0.000000 5 C 2.517006 2.920579 2.559223 1.558425 0.000000 6 C 1.386282 2.401183 2.729863 2.559183 1.514987 7 H 1.088315 2.165219 3.379423 4.007872 3.490747 8 H 2.165223 1.088311 2.151231 3.490736 4.007918 9 H 3.386367 2.140540 1.089072 2.214654 3.539180 10 H 3.843155 3.381423 2.144633 1.095505 2.211865 11 H 2.990318 3.486789 3.278802 2.183273 1.098921 12 H 2.140533 3.386384 3.812540 3.539163 2.214676 13 H 3.381387 3.843162 3.326692 2.211876 1.095514 14 H 3.486611 2.990126 2.125005 1.098916 2.183276 15 C 4.706620 4.706635 3.859787 3.429466 3.429488 16 C 2.879768 3.201349 3.026935 3.205587 2.848103 17 C 3.201230 2.879643 2.317430 2.847939 3.205533 18 H 4.896188 4.896209 3.919447 3.083339 3.083342 19 H 2.898824 3.491663 3.707621 4.061544 3.507615 20 H 3.491863 2.899133 2.530487 3.507850 4.061779 21 H 5.721446 5.721471 4.876064 4.497555 4.497560 22 O 3.985636 4.372464 3.928314 3.612423 3.077578 23 O 4.372481 3.985688 3.027206 3.077590 3.612480 6 7 8 9 10 6 C 0.000000 7 H 2.151177 0.000000 8 H 3.379451 2.488373 0.000000 9 H 3.812582 4.273373 2.468451 0.000000 10 H 3.326743 4.924475 4.284301 2.486399 0.000000 11 H 2.125008 3.847088 4.525799 4.218635 2.909928 12 H 1.089070 2.468411 4.273384 4.890189 4.215221 13 H 2.144628 4.284250 4.924481 4.215201 2.369206 14 H 3.278637 4.525631 3.846872 2.574539 1.748525 15 C 3.859983 5.544844 5.544885 4.282574 2.822762 16 C 2.317838 3.492785 3.956728 3.767725 3.326572 17 C 3.027071 3.956604 3.492707 2.720949 2.788410 18 H 3.919578 5.832350 5.832391 4.363965 2.340779 19 H 2.530399 3.172043 4.093574 4.482157 4.334659 20 H 3.707978 4.093702 3.172390 2.633278 3.523681 21 H 4.876248 6.498222 6.498282 5.192215 3.798184 22 O 3.027387 4.654389 5.232332 4.622444 3.418695 23 O 3.928538 5.232324 4.654473 3.184168 2.499547 11 12 13 14 15 11 H 0.000000 12 H 2.574694 0.000000 13 H 1.748511 2.486383 0.000000 14 H 2.283758 4.218582 2.910041 0.000000 15 C 4.424549 4.282611 2.822711 4.424589 0.000000 16 C 3.897320 2.721123 2.788440 4.284879 2.263543 17 C 4.284841 3.767708 3.326470 3.897106 2.263610 18 H 3.924390 4.363981 2.340737 3.924489 1.098724 19 H 4.448233 2.632961 3.523391 5.092196 3.210281 20 H 5.092497 4.482275 4.334736 4.448416 3.210210 21 H 5.463705 5.192214 3.798107 5.463772 1.098095 22 O 4.066246 3.184166 2.499444 4.666698 1.424952 23 O 4.666719 4.622497 3.418670 4.066269 1.424930 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943745 2.943770 0.000000 19 H 1.077262 2.212998 3.938887 0.000000 20 H 2.212897 1.077281 3.938908 2.690478 0.000000 21 H 3.065767 3.065886 1.799553 3.852317 3.852198 22 O 1.392943 2.264821 2.075171 2.082284 3.242397 23 O 2.264761 1.393018 2.075178 3.242500 2.082276 21 22 23 21 H 0.000000 22 O 2.072344 0.000000 23 O 2.072353 2.296090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110582 0.703896 -0.723721 2 6 0 -2.110573 -0.704156 -0.723555 3 6 0 -1.193916 -1.364920 0.079576 4 6 0 -0.787427 -0.779041 1.416287 5 6 0 -0.787457 0.779384 1.416130 6 6 0 -1.194164 1.364942 0.079382 7 1 0 -2.650960 1.243957 -1.498804 8 1 0 -2.650974 -1.244415 -1.498479 9 1 0 -1.088969 -2.445109 -0.011292 10 1 0 0.186834 -1.184380 1.710645 11 1 0 -1.499482 1.142109 2.170503 12 1 0 -1.089078 2.445080 -0.011900 13 1 0 0.186834 1.184826 1.710281 14 1 0 -1.499569 -1.141649 2.170599 15 6 0 2.400347 0.000085 0.420146 16 6 0 0.758226 0.694281 -0.974542 17 6 0 0.758116 -0.694551 -0.974302 18 1 0 2.194653 0.000232 1.499444 19 1 0 0.505605 1.345069 -1.795000 20 1 0 0.505926 -1.345408 -1.794862 21 1 0 3.484279 0.000120 0.244353 22 8 0 1.813680 1.148049 -0.186886 23 8 0 1.813755 -1.148041 -0.186601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093601 1.0139446 0.9497335 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6372602807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000278 0.002108 -0.000068 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665597 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028115 0.000062815 0.000005731 2 6 0.000052382 -0.000065687 0.000008056 3 6 -0.000365137 0.000050711 -0.000020713 4 6 0.000000690 0.000013016 0.000009718 5 6 0.000000722 -0.000015318 0.000020385 6 6 -0.000339709 -0.000040598 -0.000031144 7 1 -0.000016574 0.000006840 0.000025405 8 1 -0.000015057 -0.000007704 0.000023817 9 1 0.000039820 0.000006931 0.000007656 10 1 0.000011632 0.000088586 0.000079020 11 1 -0.000023617 -0.000003439 -0.000048817 12 1 0.000029284 -0.000005208 0.000015454 13 1 0.000007375 -0.000089850 0.000074430 14 1 -0.000023550 0.000003201 -0.000047816 15 6 0.000090090 -0.000001004 -0.000597455 16 6 0.000261780 -0.000243433 0.000059816 17 6 0.000303094 0.000244718 0.000046196 18 1 -0.000194215 0.000000574 -0.000110335 19 1 -0.000045032 0.000005923 0.000040705 20 1 -0.000057585 -0.000007269 0.000051506 21 1 -0.000070001 -0.000001767 -0.000028611 22 8 0.000167840 -0.000157934 0.000207038 23 8 0.000157653 0.000155896 0.000209959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597455 RMS 0.000132446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321822 RMS 0.000061691 Search for a saddle point. Step number 4 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29808 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35161 Eigenvalues --- 0.35185 0.36041 0.36145 0.38800 0.38926 Eigenvalues --- 0.40703 0.40969 0.43201 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56409 -0.56265 -0.17309 0.17287 0.14710 D98 R23 D87 D85 D5 1 -0.14686 0.13291 -0.11399 0.11376 -0.10528 RFO step: Lambda0=2.376000664D-06 Lambda=-7.94943270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186484 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61969 -0.00006 0.00000 0.00055 0.00055 2.62024 R3 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R4 2.61977 -0.00007 0.00000 0.00030 0.00030 2.62007 R5 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R6 2.86297 -0.00004 0.00000 0.00018 0.00018 2.86315 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 4.37931 0.00023 0.00000 -0.00054 -0.00054 4.37877 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R11 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R12 2.86291 -0.00003 0.00000 0.00036 0.00036 2.86327 R13 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R14 2.07022 0.00002 0.00000 0.00000 0.00000 2.07022 R15 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R16 4.38008 0.00024 0.00000 -0.00421 -0.00421 4.37587 R17 4.42343 0.00003 0.00000 0.01160 0.01160 4.43503 R18 4.42335 0.00003 0.00000 0.01154 0.01154 4.43489 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69277 -0.00032 0.00000 -0.00118 -0.00118 2.69159 R22 2.69273 -0.00032 0.00000 -0.00105 -0.00105 2.69168 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R25 2.63228 -0.00001 0.00000 0.00005 0.00005 2.63233 R26 2.03577 -0.00002 0.00000 -0.00003 -0.00003 2.03574 R27 2.63242 -0.00001 0.00000 -0.00039 -0.00039 2.63204 A1 2.06778 -0.00003 0.00000 -0.00036 -0.00036 2.06742 A2 2.09015 0.00002 0.00000 0.00032 0.00032 2.09047 A3 2.09924 0.00001 0.00000 0.00015 0.00015 2.09939 A4 2.06770 -0.00002 0.00000 -0.00008 -0.00008 2.06762 A5 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A6 2.09928 0.00000 0.00000 0.00002 0.00002 2.09930 A7 2.09929 0.00002 0.00000 -0.00013 -0.00013 2.09916 A8 2.08073 -0.00001 0.00000 0.00003 0.00003 2.08077 A9 1.72706 0.00007 0.00000 0.00007 0.00007 1.72713 A10 2.01675 -0.00001 0.00000 -0.00030 -0.00030 2.01645 A11 1.63421 -0.00006 0.00000 0.00046 0.00046 1.63467 A12 1.73939 -0.00002 0.00000 0.00038 0.00038 1.73977 A13 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A14 1.90986 0.00000 0.00000 0.00062 0.00063 1.91048 A15 1.87984 -0.00001 0.00000 -0.00014 -0.00014 1.87970 A16 1.94985 -0.00001 0.00000 -0.00080 -0.00081 1.94905 A17 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90737 A18 1.84397 0.00003 0.00000 0.00031 0.00032 1.84429 A19 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96760 A20 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A22 1.87988 -0.00001 0.00000 -0.00027 -0.00027 1.87961 A23 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A24 1.84394 0.00003 0.00000 0.00042 0.00042 1.84435 A25 2.09939 0.00002 0.00000 -0.00052 -0.00052 2.09888 A26 2.08079 -0.00001 0.00000 -0.00012 -0.00012 2.08066 A27 1.72687 0.00007 0.00000 0.00083 0.00083 1.72770 A28 2.01683 -0.00001 0.00000 -0.00051 -0.00051 2.01632 A29 1.63408 -0.00007 0.00000 0.00122 0.00122 1.63530 A30 1.73918 -0.00001 0.00000 0.00056 0.00056 1.73974 A31 2.15476 0.00002 0.00000 0.00111 0.00110 2.15586 A32 2.15481 0.00002 0.00000 0.00098 0.00097 2.15578 A33 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A34 1.91908 -0.00013 0.00000 -0.00104 -0.00104 1.91804 A35 1.91912 -0.00013 0.00000 -0.00117 -0.00117 1.91795 A36 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A37 1.91581 -0.00001 0.00000 0.00032 0.00032 1.91613 A38 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A39 1.86419 -0.00001 0.00000 0.00038 0.00038 1.86457 A40 1.54477 -0.00007 0.00000 0.00035 0.00035 1.54512 A41 1.86176 0.00011 0.00000 0.00313 0.00313 1.86489 A42 2.21959 0.00003 0.00000 -0.00135 -0.00135 2.21824 A43 1.90257 -0.00002 0.00000 -0.00048 -0.00048 1.90209 A44 1.99495 -0.00001 0.00000 -0.00037 -0.00037 1.99458 A45 1.86442 -0.00002 0.00000 -0.00048 -0.00048 1.86393 A46 1.54523 -0.00008 0.00000 -0.00100 -0.00100 1.54423 A47 1.86189 0.00011 0.00000 0.00288 0.00288 1.86477 A48 2.21937 0.00003 0.00000 -0.00068 -0.00068 2.21870 A49 1.90242 -0.00001 0.00000 -0.00004 -0.00004 1.90238 A50 1.99482 -0.00001 0.00000 0.00006 0.00006 1.99487 A51 1.06126 -0.00005 0.00000 -0.00400 -0.00399 1.05727 A52 1.82260 0.00011 0.00000 0.00104 0.00104 1.82363 A53 1.82258 0.00011 0.00000 0.00117 0.00117 1.82375 A54 1.86545 -0.00006 0.00000 0.00003 0.00003 1.86548 A55 1.86548 -0.00006 0.00000 -0.00005 -0.00005 1.86543 D1 -0.00020 0.00000 0.00000 0.00057 0.00057 0.00036 D2 -2.89935 -0.00001 0.00000 -0.00045 -0.00045 -2.89980 D3 2.89910 0.00001 0.00000 0.00105 0.00105 2.90016 D4 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D5 -0.59861 0.00001 0.00000 -0.00195 -0.00195 -0.60056 D6 2.99608 0.00000 0.00000 0.00103 0.00103 2.99711 D7 1.13899 -0.00002 0.00000 -0.00012 -0.00012 1.13887 D8 2.78657 0.00000 0.00000 -0.00246 -0.00246 2.78411 D9 0.09807 -0.00001 0.00000 0.00052 0.00052 0.09859 D10 -1.75901 -0.00003 0.00000 -0.00063 -0.00063 -1.75965 D11 0.59898 -0.00001 0.00000 0.00074 0.00074 0.59972 D12 -2.99632 0.00000 0.00000 -0.00033 -0.00033 -2.99665 D13 -1.13887 0.00002 0.00000 0.00018 0.00018 -1.13869 D14 -2.78636 0.00000 0.00000 0.00180 0.00180 -2.78456 D15 -0.09848 0.00001 0.00000 0.00073 0.00073 -0.09775 D16 1.75897 0.00003 0.00000 0.00124 0.00124 1.76021 D17 -0.56733 0.00000 0.00000 -0.00054 -0.00055 -0.56788 D18 -2.74868 0.00001 0.00000 0.00017 0.00017 -2.74851 D19 1.53806 -0.00002 0.00000 -0.00045 -0.00045 1.53761 D20 3.01212 -0.00001 0.00000 0.00041 0.00041 3.01253 D21 0.83078 0.00000 0.00000 0.00112 0.00112 0.83190 D22 -1.16567 -0.00003 0.00000 0.00050 0.00050 -1.16516 D23 1.22287 0.00005 0.00000 -0.00020 -0.00020 1.22267 D24 -0.95848 0.00006 0.00000 0.00051 0.00051 -0.95796 D25 -2.95492 0.00003 0.00000 -0.00010 -0.00010 -2.95502 D26 0.98631 0.00000 0.00000 -0.00001 -0.00001 0.98630 D27 -1.25774 0.00000 0.00000 0.00117 0.00117 -1.25657 D28 3.01902 0.00002 0.00000 0.00111 0.00111 3.02014 D29 -1.13307 -0.00003 0.00000 0.00000 0.00001 -1.13307 D30 2.90606 -0.00002 0.00000 0.00119 0.00119 2.90725 D31 0.89964 0.00000 0.00000 0.00113 0.00113 0.90077 D32 3.11343 0.00001 0.00000 0.00015 0.00015 3.11359 D33 0.86938 0.00001 0.00000 0.00134 0.00134 0.87072 D34 -1.13704 0.00003 0.00000 0.00128 0.00128 -1.13576 D35 0.00015 0.00000 0.00000 -0.00077 -0.00077 -0.00062 D36 2.08989 -0.00001 0.00000 -0.00101 -0.00101 2.08888 D37 -2.15925 0.00001 0.00000 -0.00081 -0.00081 -2.16006 D38 2.15953 -0.00001 0.00000 -0.00071 -0.00071 2.15883 D39 -2.03392 -0.00002 0.00000 -0.00095 -0.00094 -2.03486 D40 0.00013 0.00000 0.00000 -0.00075 -0.00075 -0.00062 D41 -2.08956 0.00001 0.00000 -0.00064 -0.00064 -2.09020 D42 0.00018 0.00000 0.00000 -0.00088 -0.00088 -0.00070 D43 2.03423 0.00002 0.00000 -0.00068 -0.00068 2.03355 D44 1.77931 -0.00005 0.00000 -0.00479 -0.00479 1.77451 D45 -0.41239 -0.00004 0.00000 -0.00443 -0.00443 -0.41682 D46 -2.48444 -0.00004 0.00000 -0.00449 -0.00449 -2.48893 D47 0.56701 0.00000 0.00000 0.00203 0.00203 0.56904 D48 -3.01187 0.00001 0.00000 -0.00075 -0.00075 -3.01262 D49 -1.22292 -0.00005 0.00000 0.00041 0.00041 -1.22251 D50 -1.53839 0.00002 0.00000 0.00195 0.00195 -1.53644 D51 1.16591 0.00002 0.00000 -0.00083 -0.00083 1.16509 D52 2.95487 -0.00003 0.00000 0.00033 0.00033 2.95520 D53 2.74836 -0.00001 0.00000 0.00130 0.00130 2.74966 D54 -0.83052 -0.00001 0.00000 -0.00147 -0.00148 -0.83199 D55 0.95844 -0.00006 0.00000 -0.00032 -0.00032 0.95812 D56 0.41220 0.00004 0.00000 0.00561 0.00561 0.41780 D57 -1.77949 0.00005 0.00000 0.00594 0.00594 -1.77355 D58 2.48422 0.00004 0.00000 0.00575 0.00575 2.48997 D59 -0.98633 0.00000 0.00000 -0.00012 -0.00012 -0.98645 D60 1.25774 0.00000 0.00000 -0.00135 -0.00135 1.25639 D61 -3.01905 -0.00002 0.00000 -0.00128 -0.00128 -3.02032 D62 1.13310 0.00002 0.00000 -0.00023 -0.00023 1.13286 D63 -2.90602 0.00002 0.00000 -0.00146 -0.00147 -2.90748 D64 -0.89961 0.00000 0.00000 -0.00139 -0.00139 -0.90101 D65 -3.11339 -0.00001 0.00000 -0.00040 -0.00040 -3.11378 D66 -0.86932 -0.00001 0.00000 -0.00163 -0.00163 -0.87095 D67 1.13709 -0.00003 0.00000 -0.00156 -0.00156 1.13553 D68 0.44633 0.00004 0.00000 0.00482 0.00482 0.45115 D69 -1.27598 -0.00002 0.00000 0.00471 0.00471 -1.27127 D70 -0.44624 -0.00004 0.00000 -0.00535 -0.00535 -0.45159 D71 1.27609 0.00002 0.00000 -0.00546 -0.00546 1.27063 D72 -2.59179 -0.00001 0.00000 -0.00182 -0.00182 -2.59361 D73 2.59171 0.00001 0.00000 0.00201 0.00201 2.59371 D74 1.57954 0.00002 0.00000 -0.00218 -0.00218 1.57736 D75 0.47986 0.00003 0.00000 0.00164 0.00164 0.48149 D76 -0.47987 -0.00003 0.00000 -0.00167 -0.00167 -0.48154 D77 -1.57956 -0.00001 0.00000 0.00216 0.00215 -1.57740 D78 -1.92805 0.00007 0.00000 0.00116 0.00116 -1.92689 D79 2.24080 0.00002 0.00000 0.00058 0.00058 2.24139 D80 0.15929 -0.00006 0.00000 -0.00043 -0.00043 0.15886 D81 1.92792 -0.00007 0.00000 -0.00074 -0.00074 1.92718 D82 -2.24089 -0.00002 0.00000 -0.00031 -0.00031 -2.24120 D83 -0.15941 0.00006 0.00000 0.00078 0.00078 -0.15863 D84 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D85 1.76774 -0.00010 0.00000 -0.00201 -0.00201 1.76573 D86 -2.00558 -0.00011 0.00000 -0.00306 -0.00306 -2.00864 D87 -1.76702 0.00010 0.00000 -0.00014 -0.00014 -1.76716 D88 0.00071 -0.00001 0.00000 -0.00218 -0.00218 -0.00147 D89 2.51057 -0.00001 0.00000 -0.00323 -0.00323 2.50735 D90 2.00541 0.00011 0.00000 0.00365 0.00365 2.00906 D91 -2.51005 0.00001 0.00000 0.00161 0.00161 -2.50844 D92 -0.00019 0.00000 0.00000 0.00056 0.00056 0.00037 D93 1.90754 0.00008 0.00000 0.00182 0.00183 1.90937 D94 -0.09943 0.00005 0.00000 -0.00002 -0.00002 -0.09944 D95 -2.69923 0.00005 0.00000 0.00362 0.00362 -2.69561 D96 -1.90750 -0.00008 0.00000 -0.00180 -0.00180 -1.90930 D97 0.09972 -0.00005 0.00000 -0.00088 -0.00088 0.09884 D98 2.69873 -0.00004 0.00000 -0.00207 -0.00207 2.69666 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009710 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.786635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118409 0.705343 -0.656310 2 6 0 -2.119180 -0.702446 -0.657497 3 6 0 -1.177465 -1.364462 0.115316 4 6 0 -0.728841 -0.780308 1.439351 5 6 0 -0.728193 0.777886 1.440727 6 6 0 -1.175523 1.364816 0.117411 7 1 0 -2.683744 1.246736 -1.412405 8 1 0 -2.685126 -1.241918 -1.414521 9 1 0 -1.076208 -2.444655 0.020392 10 1 0 0.254337 -1.185524 1.702696 11 1 0 -1.416682 1.140423 2.216660 12 1 0 -1.073331 2.445116 0.024648 13 1 0 0.255150 1.181796 1.705392 14 1 0 -1.417102 -1.143624 2.215139 15 6 0 2.430284 -0.001096 0.336148 16 6 0 0.740125 0.695319 -0.997986 17 6 0 0.739995 -0.693871 -0.999497 18 1 0 2.261511 -0.002158 1.421758 19 1 0 0.461276 1.346001 -1.810042 20 1 0 0.459938 -1.343107 -1.812247 21 1 0 3.507340 -0.001264 0.122683 22 8 0 1.823130 1.147489 -0.247652 23 8 0 1.822405 -1.148210 -0.249901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.401015 1.386482 0.000000 4 C 2.920590 2.517116 1.515112 0.000000 5 C 2.517047 2.920406 2.558947 1.558194 0.000000 6 C 1.386573 2.400947 2.729280 2.559025 1.515176 7 H 1.088297 2.165163 3.379521 4.007875 3.490611 8 H 2.165150 1.088306 2.151386 3.490661 4.007697 9 H 3.386236 2.140704 1.089074 2.214534 3.538819 10 H 3.843203 3.381931 2.145192 1.095532 2.211102 11 H 2.989259 3.485749 3.278310 2.183240 1.098873 12 H 2.140725 3.386188 3.812078 3.538843 2.214510 13 H 3.382074 3.843312 3.326281 2.211078 1.095515 14 H 3.486506 2.989914 2.124959 1.098885 2.183234 15 C 4.708995 4.709229 3.863079 3.435738 3.435533 16 C 2.878899 3.200828 3.026431 3.205611 2.847823 17 C 3.200945 2.879569 2.317143 2.848320 3.205673 18 H 4.899247 4.899404 3.922909 3.089989 3.089848 19 H 2.897640 3.490451 3.706627 4.061541 3.507861 20 H 3.490016 2.897541 2.529238 3.507538 4.061047 21 H 5.723214 5.723466 4.879114 4.503970 4.503782 22 O 3.987258 4.374018 3.930039 3.615927 3.081635 23 O 4.373882 3.987597 3.029747 3.081847 3.615746 6 7 8 9 10 6 C 0.000000 7 H 2.151514 0.000000 8 H 3.379464 2.488655 0.000000 9 H 3.812001 4.273575 2.468637 0.000000 10 H 3.325938 4.924638 4.284934 2.487149 0.000000 11 H 2.124937 3.845369 4.524375 4.218092 2.909723 12 H 1.089080 2.468738 4.273559 4.889774 4.214272 13 H 2.145228 4.285087 4.924780 4.214604 2.367321 14 H 3.278887 4.525183 3.846034 2.574064 1.748731 15 C 3.862047 5.546873 5.547242 4.285577 2.829323 16 C 2.315609 3.492661 3.957111 3.767705 3.326747 17 C 3.025704 3.957074 3.493430 2.721031 2.789163 18 H 3.922135 5.835046 5.835298 4.366920 2.346919 19 H 2.528743 3.171612 4.093117 4.481453 4.334832 20 H 3.705558 4.092664 3.171727 2.632815 3.524476 21 H 4.878054 6.499501 6.499911 5.195145 3.805383 22 O 3.028600 4.656008 5.234044 4.624014 3.421683 23 O 3.929096 5.233791 4.656496 3.186815 2.504569 11 12 13 14 15 11 H 0.000000 12 H 2.573914 0.000000 13 H 1.748750 2.487114 0.000000 14 H 2.284047 4.218469 2.909269 0.000000 15 C 4.431538 4.284425 2.829358 4.431518 0.000000 16 C 3.896650 2.719593 2.789285 4.284800 2.263083 17 C 4.284805 3.766996 3.327104 3.897336 2.262954 18 H 3.932742 4.366032 2.346845 3.932504 1.098651 19 H 4.447844 2.632329 3.525298 5.092015 3.209017 20 H 5.091337 4.480595 4.334842 4.447798 3.209183 21 H 5.471213 5.193931 3.805435 5.471150 1.098006 22 O 4.070535 3.185508 2.504818 4.670507 1.424326 23 O 4.670487 4.623057 3.421752 4.070731 1.424374 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 2.942150 2.942100 0.000000 19 H 1.077302 2.212633 3.937373 0.000000 20 H 2.212851 1.077266 3.937334 2.689110 0.000000 21 H 3.065715 3.065484 1.799912 3.850851 3.851124 22 O 1.392968 2.264743 2.073835 2.082094 3.241808 23 O 2.264854 1.392814 2.073811 3.241574 2.082121 21 22 23 21 H 0.000000 22 O 2.072039 0.000000 23 O 2.072030 2.295701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109973 0.704654 -0.725415 2 6 0 -2.110415 -0.703135 -0.726109 3 6 0 -1.194939 -1.364667 0.078012 4 6 0 -0.790970 -0.779937 1.416095 5 6 0 -0.790687 0.778256 1.416919 6 6 0 -1.193627 1.364612 0.079165 7 1 0 -2.649814 1.245652 -1.500196 8 1 0 -2.650614 -1.243003 -1.501440 9 1 0 -1.090343 -2.444873 -0.013075 10 1 0 0.182933 -1.184845 1.712326 11 1 0 -1.504817 1.140924 2.169257 12 1 0 -1.088610 2.444900 -0.010526 13 1 0 0.183171 1.182475 1.714175 14 1 0 -1.504718 -1.143123 2.168563 15 6 0 2.403126 -0.000439 0.418883 16 6 0 0.758392 0.695127 -0.971290 17 6 0 0.758596 -0.694063 -0.972292 18 1 0 2.198138 -0.001146 1.498241 19 1 0 0.506726 1.345455 -1.792457 20 1 0 0.506013 -1.343654 -1.793716 21 1 0 3.486719 -0.000451 0.241562 22 8 0 1.815602 1.147803 -0.185319 23 8 0 1.815423 -1.147897 -0.186746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100633 1.0129559 0.9488530 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5601252059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 0.000345 0.000081 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668661 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050784 0.000055633 0.000010666 2 6 0.000015668 -0.000050160 -0.000000859 3 6 -0.000081337 0.000005111 0.000018106 4 6 0.000005505 -0.000000662 -0.000028353 5 6 0.000007178 0.000003916 -0.000043082 6 6 -0.000127025 -0.000015428 0.000028090 7 1 -0.000004350 0.000005045 0.000007384 8 1 -0.000005482 -0.000003800 0.000008838 9 1 0.000022596 0.000004748 -0.000011106 10 1 -0.000006097 0.000010721 0.000044428 11 1 -0.000013009 0.000000792 -0.000006024 12 1 0.000034181 -0.000006927 -0.000017258 13 1 -0.000000227 -0.000009991 0.000049507 14 1 -0.000011262 0.000000136 -0.000006799 15 6 0.000095742 0.000002548 -0.000003953 16 6 0.000086184 -0.000133777 -0.000046274 17 6 0.000021906 0.000128451 -0.000023055 18 1 -0.000017147 0.000000071 0.000010309 19 1 -0.000030180 0.000017379 0.000038258 20 1 -0.000016146 -0.000018105 0.000025232 21 1 -0.000003253 0.000002428 -0.000014937 22 8 -0.000017783 0.000070813 -0.000016752 23 8 -0.000006446 -0.000068945 -0.000022365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133777 RMS 0.000040379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051340 RMS 0.000013096 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00061 0.00106 0.00209 0.00372 Eigenvalues --- 0.00465 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03309 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16193 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35161 Eigenvalues --- 0.35186 0.36041 0.36145 0.38800 0.38926 Eigenvalues --- 0.40703 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.57196 -0.56117 0.17179 -0.16677 -0.14853 D95 R23 D85 D87 D11 1 0.14379 0.13197 0.12108 -0.11428 0.10655 RFO step: Lambda0=2.249603666D-07 Lambda=-1.31202589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162042 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00005 -0.00004 2.66029 R2 2.62024 -0.00005 0.00000 -0.00023 -0.00023 2.62001 R3 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R4 2.62007 -0.00003 0.00000 0.00054 0.00054 2.62061 R5 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R6 2.86315 -0.00001 0.00000 0.00022 0.00022 2.86337 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37877 0.00004 0.00000 -0.00759 -0.00760 4.37117 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07025 0.00002 0.00000 -0.00005 -0.00005 2.07021 R11 2.07659 0.00000 0.00000 -0.00003 -0.00003 2.07657 R12 2.86327 -0.00001 0.00000 -0.00033 -0.00033 2.86294 R13 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 R14 2.07022 0.00002 0.00000 0.00010 0.00010 2.07032 R15 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 R16 4.37587 0.00005 0.00000 0.00466 0.00466 4.38052 R17 4.43503 0.00002 0.00000 0.01105 0.01105 4.44609 R18 4.43489 0.00001 0.00000 0.01092 0.01092 4.44582 R19 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R20 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R21 2.69159 0.00003 0.00000 0.00054 0.00054 2.69213 R22 2.69168 0.00004 0.00000 0.00013 0.00012 2.69180 R23 2.62519 -0.00005 0.00000 0.00002 0.00002 2.62521 R24 2.03580 -0.00001 0.00000 -0.00017 -0.00017 2.03563 R25 2.63233 0.00001 0.00000 -0.00062 -0.00062 2.63171 R26 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R27 2.63204 0.00002 0.00000 0.00071 0.00071 2.63274 A1 2.06742 0.00000 0.00000 0.00035 0.00035 2.06777 A2 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A3 2.09939 -0.00001 0.00000 -0.00016 -0.00016 2.09923 A4 2.06762 -0.00001 0.00000 -0.00056 -0.00056 2.06706 A5 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A6 2.09930 0.00000 0.00000 0.00024 0.00024 2.09954 A7 2.09916 0.00000 0.00000 -0.00097 -0.00097 2.09818 A8 2.08077 0.00000 0.00000 -0.00009 -0.00009 2.08067 A9 1.72713 0.00000 0.00000 0.00115 0.00115 1.72828 A10 2.01645 0.00000 0.00000 -0.00027 -0.00027 2.01618 A11 1.63467 0.00000 0.00000 0.00223 0.00223 1.63691 A12 1.73977 -0.00001 0.00000 -0.00038 -0.00038 1.73939 A13 1.96757 0.00000 0.00000 0.00002 0.00002 1.96760 A14 1.91048 0.00001 0.00000 0.00066 0.00066 1.91114 A15 1.87970 -0.00001 0.00000 -0.00049 -0.00049 1.87921 A16 1.94905 -0.00001 0.00000 -0.00021 -0.00022 1.94883 A17 1.90737 0.00000 0.00000 -0.00005 -0.00005 1.90733 A18 1.84429 0.00000 0.00000 0.00006 0.00006 1.84435 A19 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A20 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A21 1.94903 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A22 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A23 1.91047 0.00001 0.00000 0.00068 0.00069 1.91116 A24 1.84435 0.00000 0.00000 -0.00024 -0.00023 1.84412 A25 2.09888 0.00001 0.00000 0.00030 0.00030 2.09917 A26 2.08066 0.00000 0.00000 0.00038 0.00038 2.08104 A27 1.72770 0.00000 0.00000 -0.00131 -0.00131 1.72639 A28 2.01632 0.00000 0.00000 0.00032 0.00032 2.01664 A29 1.63530 0.00000 0.00000 -0.00042 -0.00042 1.63488 A30 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73922 A31 2.15586 0.00001 0.00000 -0.00001 -0.00001 2.15584 A32 2.15578 0.00001 0.00000 0.00062 0.00062 2.15640 A33 1.92068 0.00002 0.00000 0.00017 0.00017 1.92086 A34 1.91804 -0.00001 0.00000 -0.00031 -0.00031 1.91773 A35 1.91795 -0.00001 0.00000 0.00011 0.00011 1.91805 A36 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A37 1.91613 0.00000 0.00000 0.00015 0.00015 1.91629 A38 1.87431 0.00000 0.00000 0.00005 0.00005 1.87436 A39 1.86457 0.00000 0.00000 -0.00133 -0.00133 1.86325 A40 1.54512 -0.00002 0.00000 -0.00254 -0.00254 1.54258 A41 1.86489 0.00000 0.00000 0.00033 0.00033 1.86522 A42 2.21824 0.00001 0.00000 0.00098 0.00097 2.21921 A43 1.90209 0.00002 0.00000 0.00079 0.00078 1.90288 A44 1.99458 -0.00002 0.00000 0.00051 0.00050 1.99509 A45 1.86393 0.00000 0.00000 0.00143 0.00143 1.86537 A46 1.54423 -0.00002 0.00000 0.00151 0.00151 1.54574 A47 1.86477 0.00000 0.00000 0.00102 0.00102 1.86579 A48 2.21870 0.00001 0.00000 -0.00108 -0.00109 2.21761 A49 1.90238 0.00001 0.00000 -0.00056 -0.00056 1.90182 A50 1.99487 -0.00002 0.00000 -0.00081 -0.00081 1.99406 A51 1.05727 -0.00001 0.00000 -0.00309 -0.00308 1.05419 A52 1.82363 0.00001 0.00000 -0.00045 -0.00046 1.82318 A53 1.82375 0.00001 0.00000 -0.00101 -0.00101 1.82274 A54 1.86548 -0.00002 0.00000 -0.00008 -0.00008 1.86540 A55 1.86543 -0.00001 0.00000 0.00017 0.00017 1.86560 D1 0.00036 0.00000 0.00000 -0.00167 -0.00167 -0.00131 D2 -2.89980 0.00000 0.00000 -0.00091 -0.00091 -2.90071 D3 2.90016 0.00000 0.00000 -0.00078 -0.00078 2.89937 D4 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D5 -0.60056 0.00000 0.00000 0.00098 0.00098 -0.59958 D6 2.99711 -0.00001 0.00000 -0.00156 -0.00156 2.99555 D7 1.13887 0.00000 0.00000 -0.00025 -0.00025 1.13862 D8 2.78411 0.00000 0.00000 0.00006 0.00006 2.78417 D9 0.09859 -0.00001 0.00000 -0.00248 -0.00248 0.09612 D10 -1.75965 0.00000 0.00000 -0.00117 -0.00117 -1.76081 D11 0.59972 0.00000 0.00000 0.00279 0.00279 0.60252 D12 -2.99665 0.00001 0.00000 -0.00055 -0.00055 -2.99720 D13 -1.13869 0.00000 0.00000 -0.00031 -0.00031 -1.13900 D14 -2.78456 0.00000 0.00000 0.00202 0.00202 -2.78255 D15 -0.09775 0.00001 0.00000 -0.00133 -0.00133 -0.09908 D16 1.76021 0.00000 0.00000 -0.00109 -0.00109 1.75912 D17 -0.56788 0.00000 0.00000 -0.00343 -0.00343 -0.57131 D18 -2.74851 0.00000 0.00000 -0.00367 -0.00366 -2.75218 D19 1.53761 0.00000 0.00000 -0.00381 -0.00381 1.53381 D20 3.01253 -0.00001 0.00000 -0.00026 -0.00026 3.01227 D21 0.83190 -0.00001 0.00000 -0.00049 -0.00049 0.83141 D22 -1.16516 -0.00001 0.00000 -0.00063 -0.00063 -1.16579 D23 1.22267 0.00000 0.00000 -0.00091 -0.00091 1.22176 D24 -0.95796 0.00000 0.00000 -0.00114 -0.00114 -0.95910 D25 -2.95502 0.00000 0.00000 -0.00128 -0.00128 -2.95630 D26 0.98630 0.00000 0.00000 0.00039 0.00040 0.98669 D27 -1.25657 0.00000 0.00000 0.00070 0.00070 -1.25587 D28 3.02014 0.00002 0.00000 0.00095 0.00095 3.02109 D29 -1.13307 0.00000 0.00000 0.00069 0.00069 -1.13237 D30 2.90725 0.00000 0.00000 0.00100 0.00100 2.90825 D31 0.90077 0.00002 0.00000 0.00125 0.00125 0.90202 D32 3.11359 0.00000 0.00000 0.00053 0.00053 3.11412 D33 0.87072 -0.00001 0.00000 0.00084 0.00084 0.87156 D34 -1.13576 0.00002 0.00000 0.00109 0.00109 -1.13467 D35 -0.00062 0.00000 0.00000 0.00274 0.00274 0.00212 D36 2.08888 -0.00001 0.00000 0.00249 0.00249 2.09137 D37 -2.16006 -0.00001 0.00000 0.00204 0.00203 -2.15803 D38 2.15883 0.00001 0.00000 0.00346 0.00346 2.16228 D39 -2.03486 0.00000 0.00000 0.00321 0.00321 -2.03165 D40 -0.00062 0.00000 0.00000 0.00276 0.00276 0.00214 D41 -2.09020 0.00001 0.00000 0.00337 0.00337 -2.08682 D42 -0.00070 0.00000 0.00000 0.00313 0.00313 0.00243 D43 2.03355 0.00000 0.00000 0.00267 0.00267 2.03622 D44 1.77451 -0.00001 0.00000 -0.00569 -0.00569 1.76882 D45 -0.41682 -0.00001 0.00000 -0.00605 -0.00605 -0.42287 D46 -2.48893 -0.00001 0.00000 -0.00592 -0.00592 -2.49484 D47 0.56904 0.00000 0.00000 -0.00169 -0.00169 0.56734 D48 -3.01262 0.00001 0.00000 0.00077 0.00077 -3.01185 D49 -1.22251 0.00000 0.00000 0.00004 0.00004 -1.22247 D50 -1.53644 0.00000 0.00000 -0.00141 -0.00141 -1.53785 D51 1.16509 0.00001 0.00000 0.00105 0.00106 1.16614 D52 2.95520 0.00000 0.00000 0.00032 0.00032 2.95552 D53 2.74966 0.00000 0.00000 -0.00145 -0.00145 2.74821 D54 -0.83199 0.00001 0.00000 0.00102 0.00101 -0.83098 D55 0.95812 0.00000 0.00000 0.00028 0.00028 0.95840 D56 0.41780 0.00001 0.00000 0.00181 0.00181 0.41961 D57 -1.77355 0.00001 0.00000 0.00157 0.00157 -1.77198 D58 2.48997 0.00001 0.00000 0.00143 0.00143 2.49140 D59 -0.98645 0.00000 0.00000 0.00013 0.00013 -0.98632 D60 1.25639 0.00000 0.00000 -0.00004 -0.00003 1.25635 D61 -3.02032 -0.00002 0.00000 -0.00029 -0.00029 -3.02061 D62 1.13286 0.00000 0.00000 0.00012 0.00012 1.13298 D63 -2.90748 0.00001 0.00000 -0.00005 -0.00005 -2.90753 D64 -0.90101 -0.00002 0.00000 -0.00030 -0.00030 -0.90131 D65 -3.11378 0.00000 0.00000 0.00027 0.00027 -3.11351 D66 -0.87095 0.00001 0.00000 0.00011 0.00011 -0.87084 D67 1.13553 -0.00002 0.00000 -0.00014 -0.00014 1.13538 D68 0.45115 0.00001 0.00000 0.00484 0.00484 0.45599 D69 -1.27127 0.00001 0.00000 0.00631 0.00631 -1.26497 D70 -0.45159 -0.00001 0.00000 -0.00295 -0.00295 -0.45454 D71 1.27063 -0.00001 0.00000 -0.00349 -0.00349 1.26715 D72 -2.59361 -0.00001 0.00000 -0.00199 -0.00199 -2.59560 D73 2.59371 0.00000 0.00000 0.00146 0.00146 2.59517 D74 1.57736 -0.00001 0.00000 -0.00169 -0.00169 1.57567 D75 0.48149 -0.00001 0.00000 0.00176 0.00176 0.48326 D76 -0.48154 0.00000 0.00000 -0.00162 -0.00162 -0.48316 D77 -1.57740 0.00001 0.00000 0.00183 0.00183 -1.57557 D78 -1.92689 0.00002 0.00000 -0.00246 -0.00246 -1.92935 D79 2.24139 -0.00001 0.00000 -0.00236 -0.00236 2.23903 D80 0.15886 -0.00001 0.00000 -0.00248 -0.00248 0.15638 D81 1.92718 -0.00002 0.00000 0.00114 0.00114 1.92832 D82 -2.24120 0.00000 0.00000 0.00152 0.00152 -2.23969 D83 -0.15863 0.00000 0.00000 0.00143 0.00143 -0.15720 D84 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D85 1.76573 -0.00002 0.00000 0.00259 0.00258 1.76831 D86 -2.00864 -0.00001 0.00000 -0.00180 -0.00179 -2.01043 D87 -1.76716 0.00002 0.00000 0.00392 0.00392 -1.76323 D88 -0.00147 0.00001 0.00000 0.00664 0.00664 0.00517 D89 2.50735 0.00002 0.00000 0.00225 0.00226 2.50960 D90 2.00906 0.00000 0.00000 -0.00005 -0.00005 2.00900 D91 -2.50844 -0.00001 0.00000 0.00266 0.00266 -2.50578 D92 0.00037 0.00000 0.00000 -0.00172 -0.00172 -0.00134 D93 1.90937 0.00001 0.00000 0.00160 0.00159 1.91096 D94 -0.09944 0.00001 0.00000 0.00258 0.00258 -0.09686 D95 -2.69561 -0.00002 0.00000 -0.00100 -0.00100 -2.69661 D96 -1.90930 -0.00001 0.00000 -0.00177 -0.00177 -1.91107 D97 0.09884 0.00000 0.00000 0.00016 0.00016 0.09900 D98 2.69666 0.00002 0.00000 -0.00373 -0.00373 2.69293 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008755 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-5.435402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118376 0.705208 -0.656408 2 6 0 -2.118368 -0.702557 -0.658040 3 6 0 -1.175390 -1.363749 0.114452 4 6 0 -0.730177 -0.779731 1.439829 5 6 0 -0.729517 0.778424 1.441451 6 6 0 -1.176993 1.365327 0.118373 7 1 0 -2.683834 1.246541 -1.412480 8 1 0 -2.683790 -1.242231 -1.415281 9 1 0 -1.073548 -2.443919 0.019824 10 1 0 0.252180 -1.184767 1.706394 11 1 0 -1.418148 1.140721 2.217430 12 1 0 -1.074278 2.445509 0.025043 13 1 0 0.253782 1.182154 1.706766 14 1 0 -1.420952 -1.143109 2.213330 15 6 0 2.432217 -0.001948 0.334603 16 6 0 0.740860 0.694748 -0.997703 17 6 0 0.738917 -0.694452 -0.998207 18 1 0 2.266144 -0.002481 1.420613 19 1 0 0.460001 1.345987 -1.808496 20 1 0 0.460065 -1.343020 -1.811996 21 1 0 3.508712 -0.002302 0.118274 22 8 0 1.823784 1.146975 -0.247894 23 8 0 1.822397 -1.149047 -0.249615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407766 0.000000 3 C 2.400840 1.386769 0.000000 4 C 2.919991 2.516761 1.515228 0.000000 5 C 2.517003 2.920630 2.559030 1.558156 0.000000 6 C 1.386451 2.401073 2.729080 2.558743 1.515001 7 H 1.088314 2.165159 3.379429 4.007271 3.490475 8 H 2.165201 1.088284 2.151772 3.490295 4.007885 9 H 3.386142 2.140909 1.089079 2.214462 3.538768 10 H 3.843745 3.382687 2.145756 1.095507 2.210891 11 H 2.989805 3.486590 3.279301 2.183140 1.098914 12 H 2.140833 3.386303 3.811648 3.538671 2.214553 13 H 3.382189 3.843376 3.325600 2.210978 1.095567 14 H 3.483974 2.987515 2.124682 1.098871 2.183156 15 C 4.710634 4.709991 3.862356 3.439071 3.439572 16 C 2.879553 3.200472 3.024287 3.206181 2.849295 17 C 3.200000 2.877474 2.313123 2.847723 3.205869 18 H 4.902944 4.902535 3.924699 3.095550 3.095841 19 H 2.895847 3.488276 3.703364 4.060396 3.507027 20 H 3.489840 2.896571 2.527122 3.508324 4.062087 21 H 5.724057 5.723378 4.877946 4.507669 4.508094 22 O 3.987815 4.373735 3.928113 3.617087 3.083677 23 O 4.374178 3.986953 3.027435 3.083221 3.617611 6 7 8 9 10 6 C 0.000000 7 H 2.151323 0.000000 8 H 3.379629 2.488773 0.000000 9 H 3.811925 4.273642 2.469101 0.000000 10 H 3.326759 4.925323 4.285799 2.487476 0.000000 11 H 2.124769 3.845699 4.525140 4.218751 2.908443 12 H 1.089060 2.468738 4.273697 4.889431 4.214894 13 H 2.145615 4.285257 4.924850 4.213785 2.366921 14 H 3.277288 4.522366 3.843358 2.573765 1.748740 15 C 3.865565 5.548423 5.547424 4.284005 2.834331 16 C 2.318073 3.493572 3.956575 3.765458 3.329193 17 C 3.026574 3.956551 3.491266 2.716993 2.791449 18 H 3.927076 5.838557 5.837903 4.367651 2.352769 19 H 2.528427 3.170239 4.091077 4.478607 4.336168 20 H 3.706943 4.092620 3.170389 2.630497 3.528077 21 H 4.881213 6.500034 6.498945 5.193100 3.811213 22 O 3.030923 4.656694 5.233481 4.621767 3.424354 23 O 3.931136 5.234234 4.655446 3.183675 2.508551 11 12 13 14 15 11 H 0.000000 12 H 2.574350 0.000000 13 H 1.748669 2.487569 0.000000 14 H 2.283835 4.217459 2.910016 0.000000 15 C 4.435768 4.287351 2.833815 4.436077 0.000000 16 C 3.898369 2.721378 2.790870 4.285077 2.262987 17 C 4.284986 3.767502 3.327744 3.896190 2.263450 18 H 3.939014 4.370204 2.352625 3.940065 1.098635 19 H 4.447207 2.631506 3.525114 5.090056 3.209274 20 H 5.092437 4.481280 4.335982 4.447633 3.208697 21 H 5.476029 5.196563 3.810617 5.476521 1.098016 22 O 4.072834 3.187389 2.507356 4.672304 1.424611 23 O 4.672309 4.624607 3.423810 4.072524 1.424439 16 17 18 19 20 16 C 0.000000 17 C 1.389202 0.000000 18 H 2.942935 2.943116 0.000000 19 H 1.077209 2.213087 3.937977 0.000000 20 H 2.212333 1.077335 3.938112 2.689009 0.000000 21 H 3.064684 3.065512 1.800017 3.850320 3.849378 22 O 1.392640 2.265118 2.073848 2.082064 3.241330 23 O 2.264715 1.393189 2.073930 3.242133 2.081972 21 22 23 21 H 0.000000 22 O 2.072172 0.000000 23 O 2.072203 2.296023 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110193 0.701539 -0.728028 2 6 0 -2.108924 -0.706225 -0.725823 3 6 0 -1.192053 -1.364438 0.079926 4 6 0 -0.792435 -0.776429 1.418009 5 6 0 -0.793165 0.781725 1.415407 6 6 0 -1.196127 1.364637 0.076353 7 1 0 -2.650212 1.240296 -1.504269 8 1 0 -2.647940 -1.248473 -1.500284 9 1 0 -1.086142 -2.444762 -0.008259 10 1 0 0.180688 -1.179813 1.718756 11 1 0 -1.507964 1.145458 2.166655 12 1 0 -1.091239 2.444659 -0.016392 13 1 0 0.180249 1.187101 1.712732 14 1 0 -1.508672 -1.138377 2.168686 15 6 0 2.404872 0.001373 0.418279 16 6 0 0.758961 0.692872 -0.972373 17 6 0 0.758226 -0.696325 -0.969157 18 1 0 2.202154 0.003609 1.498048 19 1 0 0.505134 1.341658 -1.793975 20 1 0 0.507622 -1.347348 -1.790143 21 1 0 3.488069 0.001457 0.238493 22 8 0 1.815510 1.148145 -0.187594 23 8 0 1.816149 -1.147874 -0.183105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100736 1.0126133 0.9485455 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5113343572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001204 0.000205 -0.000284 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668602 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068747 -0.000019690 -0.000022808 2 6 0.000068144 -0.000001951 0.000013017 3 6 -0.000080069 0.000029813 0.000025797 4 6 -0.000003425 -0.000011259 -0.000016495 5 6 -0.000007708 -0.000001220 0.000038201 6 6 0.000085091 0.000014797 -0.000014536 7 1 -0.000002598 -0.000002993 0.000002345 8 1 0.000003067 -0.000001641 -0.000004033 9 1 0.000023016 0.000004560 -0.000019783 10 1 0.000025493 -0.000008961 -0.000004715 11 1 0.000005751 -0.000004781 -0.000000913 12 1 -0.000022966 0.000004029 0.000007396 13 1 0.000001243 0.000005740 -0.000022323 14 1 0.000001016 0.000001359 0.000003377 15 6 -0.000042399 -0.000009003 -0.000037902 16 6 -0.000114973 0.000028524 0.000048919 17 6 0.000126327 -0.000009983 -0.000031280 18 1 -0.000018033 -0.000000198 0.000008320 19 1 0.000028557 0.000006304 -0.000023091 20 1 -0.000028758 -0.000005530 0.000027792 21 1 -0.000000382 -0.000008998 -0.000005781 22 8 0.000036388 -0.000054844 0.000004041 23 8 -0.000014033 0.000045926 0.000024457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126327 RMS 0.000033734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050345 RMS 0.000010304 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03911 0.00074 0.00122 0.00215 0.00382 Eigenvalues --- 0.00508 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01794 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02901 0.03110 0.03312 0.03325 0.03728 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06152 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09337 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15481 0.16198 Eigenvalues --- 0.16907 0.18890 0.23009 0.23908 0.25521 Eigenvalues --- 0.26022 0.27565 0.28225 0.29803 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33981 0.35161 Eigenvalues --- 0.35186 0.36041 0.36145 0.38802 0.38926 Eigenvalues --- 0.40715 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.57162 -0.55844 0.17419 -0.16866 -0.15072 D95 R23 D85 D87 D11 1 0.14535 0.13134 0.12003 -0.11285 0.10754 RFO step: Lambda0=2.764579149D-09 Lambda=-9.23604617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082412 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 -0.00001 0.00000 -0.00003 -0.00002 2.66027 R2 2.62001 0.00005 0.00000 0.00043 0.00044 2.62045 R3 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 R4 2.62061 -0.00004 0.00000 -0.00041 -0.00041 2.62020 R5 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R6 2.86337 -0.00002 0.00000 -0.00030 -0.00030 2.86307 R7 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R8 4.37117 0.00000 0.00000 0.00610 0.00610 4.37727 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R10 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R11 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R12 2.86294 0.00001 0.00000 0.00029 0.00029 2.86323 R13 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R14 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R15 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R16 4.38052 -0.00002 0.00000 -0.00644 -0.00644 4.37409 R17 4.44609 -0.00002 0.00000 -0.00004 -0.00004 4.44605 R18 4.44582 0.00000 0.00000 -0.00031 -0.00031 4.44551 R19 2.07612 0.00000 0.00000 0.00003 0.00003 2.07615 R20 2.07495 0.00000 0.00000 0.00001 0.00001 2.07495 R21 2.69213 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R22 2.69180 -0.00005 0.00000 0.00013 0.00013 2.69193 R23 2.62521 0.00000 0.00000 0.00002 0.00002 2.62523 R24 2.03563 0.00001 0.00000 0.00016 0.00016 2.03579 R25 2.63171 0.00000 0.00000 0.00070 0.00070 2.63240 R26 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03570 R27 2.63274 -0.00003 0.00000 -0.00074 -0.00074 2.63201 A1 2.06777 -0.00002 0.00000 -0.00050 -0.00050 2.06727 A2 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A3 2.09923 0.00001 0.00000 0.00021 0.00021 2.09944 A4 2.06706 0.00002 0.00000 0.00047 0.00047 2.06753 A5 2.09059 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A6 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09934 A7 2.09818 0.00001 0.00000 0.00068 0.00068 2.09886 A8 2.08067 0.00000 0.00000 0.00025 0.00025 2.08092 A9 1.72828 0.00000 0.00000 -0.00129 -0.00129 1.72700 A10 2.01618 0.00000 0.00000 0.00034 0.00034 2.01652 A11 1.63691 0.00000 0.00000 -0.00127 -0.00127 1.63564 A12 1.73939 -0.00001 0.00000 -0.00028 -0.00028 1.73911 A13 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A14 1.91114 0.00000 0.00000 0.00004 0.00004 1.91118 A15 1.87921 0.00000 0.00000 0.00021 0.00021 1.87942 A16 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A17 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A18 1.84435 0.00000 0.00000 -0.00014 -0.00014 1.84420 A19 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A20 1.90726 0.00000 0.00000 0.00002 0.00003 1.90729 A21 1.94889 0.00000 0.00000 0.00001 0.00000 1.94889 A22 1.87955 0.00000 0.00000 -0.00016 -0.00016 1.87939 A23 1.91116 -0.00001 0.00000 -0.00007 -0.00007 1.91108 A24 1.84412 0.00000 0.00000 0.00016 0.00016 1.84428 A25 2.09917 0.00000 0.00000 -0.00060 -0.00061 2.09857 A26 2.08104 0.00000 0.00000 -0.00028 -0.00028 2.08076 A27 1.72639 0.00000 0.00000 0.00127 0.00127 1.72766 A28 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01635 A29 1.63488 0.00000 0.00000 0.00131 0.00131 1.63619 A30 1.73922 0.00001 0.00000 0.00008 0.00008 1.73931 A31 2.15584 0.00000 0.00000 0.00015 0.00014 2.15599 A32 2.15640 -0.00001 0.00000 -0.00029 -0.00029 2.15610 A33 1.92086 0.00000 0.00000 0.00002 0.00002 1.92088 A34 1.91773 0.00000 0.00000 0.00023 0.00023 1.91795 A35 1.91805 0.00000 0.00000 -0.00023 -0.00023 1.91782 A36 1.91603 0.00000 0.00000 0.00016 0.00016 1.91619 A37 1.91629 -0.00001 0.00000 -0.00018 -0.00018 1.91610 A38 1.87436 0.00001 0.00000 0.00001 0.00001 1.87436 A39 1.86325 0.00001 0.00000 0.00145 0.00145 1.86470 A40 1.54258 0.00000 0.00000 0.00210 0.00210 1.54468 A41 1.86522 0.00002 0.00000 0.00046 0.00046 1.86568 A42 2.21921 0.00000 0.00000 -0.00099 -0.00100 2.21821 A43 1.90288 -0.00003 0.00000 -0.00077 -0.00077 1.90211 A44 1.99509 0.00001 0.00000 -0.00074 -0.00074 1.99435 A45 1.86537 -0.00001 0.00000 -0.00145 -0.00145 1.86391 A46 1.54574 -0.00001 0.00000 -0.00225 -0.00225 1.54350 A47 1.86579 0.00000 0.00000 -0.00039 -0.00039 1.86541 A48 2.21761 0.00001 0.00000 0.00118 0.00118 2.21879 A49 1.90182 0.00001 0.00000 0.00072 0.00071 1.90254 A50 1.99406 0.00000 0.00000 0.00068 0.00068 1.99474 A51 1.05419 0.00001 0.00000 0.00009 0.00009 1.05427 A52 1.82318 0.00000 0.00000 -0.00016 -0.00016 1.82302 A53 1.82274 0.00000 0.00000 0.00024 0.00024 1.82299 A54 1.86540 0.00001 0.00000 0.00016 0.00016 1.86556 A55 1.86560 0.00000 0.00000 -0.00012 -0.00012 1.86548 D1 -0.00131 0.00001 0.00000 0.00184 0.00184 0.00053 D2 -2.90071 0.00001 0.00000 0.00097 0.00097 -2.89974 D3 2.89937 0.00001 0.00000 0.00096 0.00096 2.90033 D4 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D5 -0.59958 0.00000 0.00000 -0.00199 -0.00199 -0.60157 D6 2.99555 0.00000 0.00000 0.00100 0.00100 2.99655 D7 1.13862 -0.00001 0.00000 0.00020 0.00020 1.13882 D8 2.78417 0.00000 0.00000 -0.00108 -0.00108 2.78309 D9 0.09612 0.00001 0.00000 0.00191 0.00191 0.09802 D10 -1.76081 0.00000 0.00000 0.00110 0.00110 -1.75971 D11 0.60252 -0.00001 0.00000 -0.00196 -0.00196 0.60056 D12 -2.99720 0.00000 0.00000 0.00123 0.00123 -2.99597 D13 -1.13900 -0.00001 0.00000 0.00017 0.00017 -1.13884 D14 -2.78255 0.00000 0.00000 -0.00106 -0.00106 -2.78361 D15 -0.09908 0.00001 0.00000 0.00213 0.00213 -0.09695 D16 1.75912 -0.00001 0.00000 0.00106 0.00106 1.76018 D17 -0.57131 0.00000 0.00000 0.00248 0.00248 -0.56883 D18 -2.75218 0.00000 0.00000 0.00243 0.00243 -2.74975 D19 1.53381 0.00000 0.00000 0.00247 0.00247 1.53627 D20 3.01227 -0.00001 0.00000 -0.00057 -0.00057 3.01170 D21 0.83141 -0.00001 0.00000 -0.00062 -0.00062 0.83079 D22 -1.16579 -0.00001 0.00000 -0.00059 -0.00059 -1.16638 D23 1.22176 0.00000 0.00000 0.00032 0.00032 1.22209 D24 -0.95910 0.00000 0.00000 0.00027 0.00027 -0.95883 D25 -2.95630 0.00000 0.00000 0.00031 0.00031 -2.95599 D26 0.98669 0.00000 0.00000 -0.00020 -0.00020 0.98649 D27 -1.25587 0.00000 0.00000 -0.00033 -0.00033 -1.25620 D28 3.02109 0.00000 0.00000 -0.00028 -0.00028 3.02081 D29 -1.13237 -0.00001 0.00000 -0.00039 -0.00039 -1.13276 D30 2.90825 -0.00001 0.00000 -0.00052 -0.00052 2.90773 D31 0.90202 -0.00001 0.00000 -0.00046 -0.00046 0.90156 D32 3.11412 -0.00001 0.00000 -0.00040 -0.00040 3.11371 D33 0.87156 -0.00001 0.00000 -0.00054 -0.00054 0.87102 D34 -1.13467 0.00000 0.00000 -0.00048 -0.00048 -1.13516 D35 0.00212 0.00000 0.00000 -0.00260 -0.00260 -0.00049 D36 2.09137 0.00000 0.00000 -0.00276 -0.00276 2.08861 D37 -2.15803 0.00001 0.00000 -0.00255 -0.00255 -2.16057 D38 2.16228 0.00000 0.00000 -0.00257 -0.00257 2.15972 D39 -2.03165 0.00000 0.00000 -0.00272 -0.00272 -2.03437 D40 0.00214 0.00000 0.00000 -0.00251 -0.00251 -0.00037 D41 -2.08682 0.00000 0.00000 -0.00276 -0.00276 -2.08958 D42 0.00243 0.00000 0.00000 -0.00291 -0.00291 -0.00049 D43 2.03622 0.00000 0.00000 -0.00270 -0.00270 2.03352 D44 1.76882 0.00000 0.00000 0.00196 0.00196 1.77078 D45 -0.42287 0.00000 0.00000 0.00199 0.00199 -0.42088 D46 -2.49484 0.00000 0.00000 0.00214 0.00214 -2.49270 D47 0.56734 0.00000 0.00000 0.00250 0.00250 0.56985 D48 -3.01185 -0.00001 0.00000 -0.00038 -0.00038 -3.01222 D49 -1.22247 0.00000 0.00000 0.00033 0.00033 -1.22214 D50 -1.53785 0.00000 0.00000 0.00255 0.00255 -1.53530 D51 1.16614 -0.00001 0.00000 -0.00033 -0.00033 1.16582 D52 2.95552 0.00000 0.00000 0.00038 0.00038 2.95590 D53 2.74821 0.00000 0.00000 0.00249 0.00249 2.75070 D54 -0.83098 -0.00001 0.00000 -0.00039 -0.00039 -0.83137 D55 0.95840 0.00000 0.00000 0.00031 0.00031 0.95871 D56 0.41961 -0.00001 0.00000 0.00195 0.00195 0.42157 D57 -1.77198 0.00000 0.00000 0.00194 0.00194 -1.77004 D58 2.49140 -0.00001 0.00000 0.00208 0.00208 2.49348 D59 -0.98632 0.00000 0.00000 -0.00025 -0.00025 -0.98657 D60 1.25635 0.00000 0.00000 -0.00025 -0.00025 1.25611 D61 -3.02061 0.00001 0.00000 -0.00030 -0.00030 -3.02090 D62 1.13298 -0.00001 0.00000 -0.00036 -0.00036 1.13263 D63 -2.90753 0.00000 0.00000 -0.00036 -0.00035 -2.90788 D64 -0.90131 0.00001 0.00000 -0.00041 -0.00041 -0.90171 D65 -3.11351 -0.00001 0.00000 -0.00035 -0.00035 -3.11386 D66 -0.87084 0.00000 0.00000 -0.00035 -0.00035 -0.87119 D67 1.13538 0.00001 0.00000 -0.00040 -0.00040 1.13498 D68 0.45599 0.00000 0.00000 -0.00090 -0.00090 0.45509 D69 -1.26497 -0.00001 0.00000 -0.00128 -0.00128 -1.26625 D70 -0.45454 0.00000 0.00000 -0.00086 -0.00086 -0.45541 D71 1.26715 0.00000 0.00000 -0.00116 -0.00116 1.26598 D72 -2.59560 0.00001 0.00000 0.00034 0.00034 -2.59526 D73 2.59517 0.00001 0.00000 0.00024 0.00024 2.59541 D74 1.57567 0.00001 0.00000 -0.00002 -0.00002 1.57565 D75 0.48326 0.00001 0.00000 -0.00012 -0.00012 0.48313 D76 -0.48316 0.00000 0.00000 -0.00002 -0.00002 -0.48318 D77 -1.57557 0.00000 0.00000 -0.00013 -0.00013 -1.57570 D78 -1.92935 0.00000 0.00000 0.00080 0.00080 -1.92855 D79 2.23903 0.00000 0.00000 0.00052 0.00052 2.23955 D80 0.15638 0.00000 0.00000 0.00065 0.00065 0.15703 D81 1.92832 0.00001 0.00000 0.00064 0.00064 1.92896 D82 -2.23969 0.00001 0.00000 0.00040 0.00040 -2.23928 D83 -0.15720 0.00001 0.00000 0.00050 0.00050 -0.15671 D84 -0.00009 0.00001 0.00000 0.00010 0.00010 0.00001 D85 1.76831 -0.00002 0.00000 -0.00356 -0.00357 1.76475 D86 -2.01043 0.00001 0.00000 0.00096 0.00096 -2.00948 D87 -1.76323 -0.00001 0.00000 -0.00345 -0.00345 -1.76669 D88 0.00517 -0.00003 0.00000 -0.00712 -0.00712 -0.00195 D89 2.50960 -0.00001 0.00000 -0.00260 -0.00260 2.50701 D90 2.00900 0.00002 0.00000 0.00102 0.00102 2.01002 D91 -2.50578 0.00000 0.00000 -0.00265 -0.00265 -2.50843 D92 -0.00134 0.00002 0.00000 0.00187 0.00187 0.00053 D93 1.91096 -0.00001 0.00000 0.00001 0.00001 1.91097 D94 -0.09686 -0.00001 0.00000 -0.00154 -0.00154 -0.09840 D95 -2.69661 0.00001 0.00000 0.00240 0.00239 -2.69421 D96 -1.91107 -0.00001 0.00000 0.00010 0.00010 -1.91097 D97 0.09900 -0.00001 0.00000 -0.00145 -0.00145 0.09756 D98 2.69293 0.00001 0.00000 0.00264 0.00264 2.69557 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-4.604188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118009 0.705298 -0.656630 2 6 0 -2.118679 -0.702454 -0.657862 3 6 0 -1.177125 -1.364344 0.115380 4 6 0 -0.730193 -0.780293 1.439984 5 6 0 -0.729446 0.777875 1.441322 6 6 0 -1.175196 1.364688 0.117445 7 1 0 -2.683184 1.246763 -1.412788 8 1 0 -2.684348 -1.242021 -1.415024 9 1 0 -1.075112 -2.444434 0.020180 10 1 0 0.252500 -1.185417 1.705391 11 1 0 -1.419164 1.140369 2.216195 12 1 0 -1.072501 2.444921 0.024528 13 1 0 0.253512 1.181591 1.707782 14 1 0 -1.419903 -1.143422 2.214593 15 6 0 2.432153 -0.001107 0.334587 16 6 0 0.739852 0.695378 -0.997138 17 6 0 0.739820 -0.693834 -0.998723 18 1 0 2.266034 -0.002199 1.420604 19 1 0 0.460701 1.346059 -1.809084 20 1 0 0.459185 -1.343113 -1.811212 21 1 0 3.508654 -0.001307 0.118276 22 8 0 1.823457 1.147619 -0.247638 23 8 0 1.822681 -1.148335 -0.249907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407753 0.000000 3 C 2.400975 1.386551 0.000000 4 C 2.920412 2.516924 1.515071 0.000000 5 C 2.516899 2.920260 2.558836 1.558169 0.000000 6 C 1.386681 2.400903 2.729033 2.558922 1.515154 7 H 1.088293 2.165185 3.379555 4.007672 3.490400 8 H 2.165168 1.088305 2.151469 3.490413 4.007535 9 H 3.386225 2.140856 1.089066 2.214537 3.538701 10 H 3.843600 3.382411 2.145688 1.095560 2.210988 11 H 2.988444 3.485042 3.278047 2.183146 1.098881 12 H 2.140876 3.386165 3.811784 3.538742 2.214505 13 H 3.382516 3.843590 3.326297 2.210968 1.095534 14 H 3.485547 2.988936 2.124722 1.098900 2.183131 15 C 4.710148 4.710298 3.864370 3.439399 3.439096 16 C 2.878093 3.200039 3.025716 3.205964 2.848111 17 C 3.200279 2.878763 2.316352 2.848807 3.206009 18 H 4.902580 4.902661 3.926117 3.095672 3.095456 19 H 2.896285 3.489257 3.705714 4.061532 3.507766 20 H 3.488694 2.895867 2.527790 3.507373 4.060840 21 H 5.723557 5.723711 4.880000 4.507944 4.507668 22 O 3.987240 4.373956 3.930042 3.617463 3.083279 23 O 4.373834 3.987425 3.029676 3.083562 3.617167 6 7 8 9 10 6 C 0.000000 7 H 2.151639 0.000000 8 H 3.379487 2.488786 0.000000 9 H 3.811678 4.273667 2.468855 0.000000 10 H 3.326097 4.925117 4.285471 2.487491 0.000000 11 H 2.124757 3.844293 4.523519 4.218016 2.909409 12 H 1.089074 2.468959 4.273628 4.889357 4.214294 13 H 2.145671 4.285603 4.925123 4.214416 2.367009 14 H 3.278494 4.524020 3.844822 2.574288 1.748708 15 C 3.863354 5.547717 5.547935 4.285978 2.834181 16 C 2.314666 3.491987 3.956424 3.766624 3.328448 17 C 3.025000 3.956554 3.492669 2.719695 2.791301 18 H 3.925388 5.838046 5.838170 4.369091 2.352749 19 H 2.527452 3.170319 4.092037 4.480264 4.336271 20 H 3.704471 4.091539 3.170014 2.630774 3.526199 21 H 4.878974 6.499284 6.499511 5.195132 3.810983 22 O 3.028584 4.655880 5.233878 4.623448 3.424220 23 O 3.929058 5.233700 4.656134 3.185911 2.507994 11 12 13 14 15 11 H 0.000000 12 H 2.573992 0.000000 13 H 1.748722 2.487500 0.000000 14 H 2.283791 4.218207 2.909099 0.000000 15 C 4.435770 4.285065 2.833887 4.435948 0.000000 16 C 3.896778 2.718332 2.790972 4.284967 2.263286 17 C 4.284998 3.766076 3.328496 3.897682 2.263090 18 H 3.939431 4.368437 2.352462 3.939408 1.098650 19 H 4.447367 2.630654 3.526801 5.091577 3.208863 20 H 5.090765 4.479420 4.335868 4.447241 3.209055 21 H 5.476137 5.194209 3.810738 5.476280 1.098019 22 O 4.072483 3.184909 2.507897 4.672347 1.424453 23 O 4.672193 4.622649 3.423944 4.072853 1.424507 16 17 18 19 20 16 C 0.000000 17 C 1.389214 0.000000 18 H 2.943013 2.942929 0.000000 19 H 1.077296 2.212635 3.938009 0.000000 20 H 2.212903 1.077245 3.937942 2.689173 0.000000 21 H 3.065254 3.064918 1.800046 3.849692 3.850016 22 O 1.393008 2.264806 2.073882 2.081970 3.241874 23 O 2.264984 1.392798 2.073836 3.241608 2.082002 21 22 23 21 H 0.000000 22 O 2.072151 0.000000 23 O 2.072133 2.295955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109358 0.704619 -0.726565 2 6 0 -2.109706 -0.703134 -0.727298 3 6 0 -1.194713 -1.364544 0.077592 4 6 0 -0.792955 -0.779919 1.416339 5 6 0 -0.792563 0.778250 1.417126 6 6 0 -1.193396 1.364488 0.078713 7 1 0 -2.648741 1.245691 -1.501606 8 1 0 -2.649334 -1.243095 -1.502961 9 1 0 -1.089323 -2.444647 -0.013704 10 1 0 0.180279 -1.184739 1.714981 11 1 0 -1.508168 1.140878 2.168093 12 1 0 -1.087833 2.444709 -0.011076 13 1 0 0.180739 1.182270 1.716531 14 1 0 -1.508398 -1.142913 2.167310 15 6 0 2.404815 -0.000466 0.418247 16 6 0 0.758388 0.695179 -0.970212 17 6 0 0.758685 -0.694034 -0.971284 18 1 0 2.202059 -0.001200 1.498025 19 1 0 0.506729 1.345506 -1.791375 20 1 0 0.505821 -1.343666 -1.792560 21 1 0 3.488016 -0.000518 0.238471 22 8 0 1.815932 1.147920 -0.184656 23 8 0 1.815690 -1.148035 -0.186102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100960 1.0126450 0.9485803 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5186118376 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001205 -0.000005 0.000285 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668892 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027669 -0.000002863 0.000010020 2 6 -0.000034439 0.000013753 -0.000012027 3 6 0.000048939 -0.000008708 -0.000008010 4 6 -0.000004814 0.000001172 0.000024298 5 6 -0.000001975 0.000005072 -0.000003116 6 6 -0.000024481 -0.000013578 0.000004447 7 1 0.000001691 0.000000304 -0.000002379 8 1 -0.000000793 0.000001752 0.000000618 9 1 -0.000014117 -0.000002470 0.000004537 10 1 0.000002966 -0.000002075 -0.000020356 11 1 0.000000264 -0.000000052 0.000001174 12 1 0.000007141 -0.000001422 -0.000006182 13 1 0.000013398 0.000003153 -0.000007247 14 1 0.000005617 0.000001691 0.000001604 15 6 -0.000022748 0.000005447 -0.000014744 16 6 0.000048213 0.000016193 -0.000009479 17 6 -0.000059688 -0.000025404 0.000025133 18 1 -0.000012344 0.000000827 0.000002562 19 1 -0.000008988 -0.000001637 0.000007789 20 1 0.000014436 -0.000000631 -0.000013618 21 1 -0.000000245 0.000004156 -0.000000467 22 8 -0.000002784 -0.000022472 0.000014487 23 8 0.000017084 0.000027792 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059688 RMS 0.000016245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025205 RMS 0.000005036 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00102 0.00114 0.00219 0.00481 Eigenvalues --- 0.00518 0.01369 0.01407 0.01471 0.01492 Eigenvalues --- 0.01791 0.01989 0.02301 0.02351 0.02529 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05458 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16204 Eigenvalues --- 0.16908 0.18902 0.23028 0.23914 0.25533 Eigenvalues --- 0.26021 0.27569 0.28228 0.29804 0.30384 Eigenvalues --- 0.30980 0.32066 0.33292 0.33988 0.35161 Eigenvalues --- 0.35186 0.36042 0.36146 0.38806 0.38926 Eigenvalues --- 0.40743 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56545 -0.56436 0.17185 -0.17132 -0.14982 D95 R23 D85 D87 D11 1 0.14940 0.13121 0.11606 -0.11540 0.10622 RFO step: Lambda0=5.474591881D-09 Lambda=-2.07115792D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048720 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62020 0.00003 0.00000 0.00010 0.00010 2.62030 R5 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R6 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R8 4.37727 -0.00001 0.00000 -0.00132 -0.00132 4.37595 R9 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R10 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R11 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R12 2.86323 -0.00001 0.00000 -0.00006 -0.00006 2.86316 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 4.37409 0.00000 0.00000 0.00176 0.00176 4.37585 R17 4.44605 0.00000 0.00000 -0.00440 -0.00440 4.44166 R18 4.44551 -0.00001 0.00000 -0.00377 -0.00377 4.44174 R19 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R20 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07492 R21 2.69183 -0.00002 0.00000 -0.00004 -0.00004 2.69178 R22 2.69193 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R23 2.62523 0.00000 0.00000 0.00001 0.00001 2.62524 R24 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R25 2.63240 -0.00001 0.00000 -0.00021 -0.00021 2.63220 R26 2.03570 0.00001 0.00000 0.00005 0.00005 2.03575 R27 2.63201 0.00000 0.00000 0.00018 0.00018 2.63219 A1 2.06727 0.00001 0.00000 0.00014 0.00014 2.06741 A2 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A3 2.09944 -0.00001 0.00000 -0.00005 -0.00005 2.09939 A4 2.06753 -0.00001 0.00000 -0.00011 -0.00011 2.06741 A5 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A6 2.09934 0.00001 0.00000 0.00005 0.00005 2.09938 A7 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A8 2.08092 0.00000 0.00000 -0.00011 -0.00011 2.08081 A9 1.72700 0.00000 0.00000 0.00035 0.00035 1.72735 A10 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A11 1.63564 0.00000 0.00000 0.00010 0.00010 1.63573 A12 1.73911 0.00001 0.00000 0.00017 0.00017 1.73928 A13 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A14 1.91118 0.00000 0.00000 -0.00019 -0.00019 1.91099 A15 1.87942 0.00000 0.00000 0.00006 0.00006 1.87948 A16 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A17 1.90725 0.00000 0.00000 0.00003 0.00003 1.90729 A18 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A19 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A21 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A22 1.87939 0.00000 0.00000 0.00007 0.00007 1.87946 A23 1.91108 0.00000 0.00000 -0.00008 -0.00008 1.91100 A24 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A25 2.09857 0.00000 0.00000 0.00020 0.00020 2.09876 A26 2.08076 0.00000 0.00000 0.00006 0.00006 2.08082 A27 1.72766 0.00000 0.00000 -0.00029 -0.00029 1.72737 A28 2.01635 0.00000 0.00000 0.00007 0.00007 2.01642 A29 1.63619 0.00000 0.00000 -0.00042 -0.00042 1.63577 A30 1.73931 0.00000 0.00000 -0.00004 -0.00004 1.73926 A31 2.15599 0.00000 0.00000 -0.00019 -0.00019 2.15580 A32 2.15610 0.00000 0.00000 -0.00035 -0.00035 2.15576 A33 1.92088 0.00000 0.00000 0.00003 0.00003 1.92090 A34 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A35 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A36 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A37 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A38 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A39 1.86470 0.00000 0.00000 -0.00040 -0.00040 1.86430 A40 1.54468 0.00000 0.00000 -0.00050 -0.00050 1.54418 A41 1.86568 0.00000 0.00000 -0.00016 -0.00016 1.86552 A42 2.21821 0.00000 0.00000 0.00030 0.00030 2.21852 A43 1.90211 0.00000 0.00000 0.00018 0.00018 1.90228 A44 1.99435 0.00000 0.00000 0.00018 0.00018 1.99453 A45 1.86391 0.00000 0.00000 0.00037 0.00037 1.86429 A46 1.54350 0.00000 0.00000 0.00066 0.00066 1.54416 A47 1.86541 0.00001 0.00000 0.00013 0.00013 1.86553 A48 2.21879 0.00000 0.00000 -0.00026 -0.00026 2.21853 A49 1.90254 -0.00001 0.00000 -0.00026 -0.00026 1.90228 A50 1.99474 0.00000 0.00000 -0.00021 -0.00021 1.99453 A51 1.05427 0.00000 0.00000 0.00110 0.00110 1.05537 A52 1.82302 0.00000 0.00000 0.00072 0.00072 1.82373 A53 1.82299 0.00000 0.00000 0.00077 0.00077 1.82375 A54 1.86556 0.00000 0.00000 -0.00010 -0.00010 1.86546 A55 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86547 D1 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00001 D2 -2.89974 0.00000 0.00000 -0.00033 -0.00033 -2.90007 D3 2.90033 0.00000 0.00000 -0.00025 -0.00025 2.90008 D4 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -0.60157 0.00000 0.00000 0.00063 0.00063 -0.60094 D6 2.99655 0.00000 0.00000 -0.00021 -0.00021 2.99634 D7 1.13882 0.00000 0.00000 0.00000 0.00000 1.13882 D8 2.78309 0.00000 0.00000 0.00036 0.00036 2.78344 D9 0.09802 0.00000 0.00000 -0.00049 -0.00049 0.09754 D10 -1.75971 0.00000 0.00000 -0.00027 -0.00027 -1.75998 D11 0.60056 0.00000 0.00000 0.00035 0.00035 0.60090 D12 -2.99597 0.00000 0.00000 -0.00036 -0.00036 -2.99633 D13 -1.13884 0.00000 0.00000 0.00003 0.00003 -1.13881 D14 -2.78361 0.00000 0.00000 0.00014 0.00014 -2.78347 D15 -0.09695 0.00000 0.00000 -0.00056 -0.00056 -0.09751 D16 1.76018 0.00000 0.00000 -0.00017 -0.00017 1.76001 D17 -0.56883 0.00000 0.00000 -0.00033 -0.00033 -0.56916 D18 -2.74975 0.00000 0.00000 -0.00023 -0.00023 -2.74997 D19 1.53627 0.00000 0.00000 -0.00024 -0.00024 1.53603 D20 3.01170 0.00000 0.00000 0.00036 0.00036 3.01206 D21 0.83079 0.00001 0.00000 0.00046 0.00046 0.83124 D22 -1.16638 0.00001 0.00000 0.00045 0.00045 -1.16593 D23 1.22209 0.00000 0.00000 0.00013 0.00013 1.22222 D24 -0.95883 0.00000 0.00000 0.00023 0.00023 -0.95859 D25 -2.95599 0.00000 0.00000 0.00022 0.00022 -2.95577 D26 0.98649 0.00000 0.00000 0.00001 0.00001 0.98650 D27 -1.25620 0.00000 0.00000 -0.00004 -0.00004 -1.25624 D28 3.02081 -0.00001 0.00000 -0.00005 -0.00005 3.02077 D29 -1.13276 0.00000 0.00000 0.00000 0.00000 -1.13276 D30 2.90773 0.00000 0.00000 -0.00004 -0.00004 2.90769 D31 0.90156 -0.00001 0.00000 -0.00005 -0.00005 0.90151 D32 3.11371 0.00000 0.00000 0.00005 0.00005 3.11376 D33 0.87102 0.00000 0.00000 0.00000 0.00000 0.87102 D34 -1.13516 -0.00001 0.00000 -0.00001 -0.00001 -1.13516 D35 -0.00049 0.00000 0.00000 0.00044 0.00044 -0.00005 D36 2.08861 0.00000 0.00000 0.00052 0.00052 2.08913 D37 -2.16057 0.00000 0.00000 0.00053 0.00053 -2.16005 D38 2.15972 0.00000 0.00000 0.00021 0.00021 2.15993 D39 -2.03437 0.00000 0.00000 0.00029 0.00029 -2.03408 D40 -0.00037 0.00000 0.00000 0.00030 0.00030 -0.00007 D41 -2.08958 0.00000 0.00000 0.00033 0.00033 -2.08925 D42 -0.00049 0.00000 0.00000 0.00041 0.00041 -0.00007 D43 2.03352 0.00000 0.00000 0.00042 0.00042 2.03394 D44 1.77078 0.00000 0.00000 0.00051 0.00051 1.77128 D45 -0.42088 0.00001 0.00000 0.00062 0.00062 -0.42026 D46 -2.49270 0.00000 0.00000 0.00052 0.00052 -2.49218 D47 0.56985 0.00000 0.00000 -0.00060 -0.00060 0.56924 D48 -3.01222 0.00000 0.00000 0.00021 0.00021 -3.01202 D49 -1.22214 0.00000 0.00000 -0.00004 -0.00004 -1.22218 D50 -1.53530 0.00000 0.00000 -0.00064 -0.00064 -1.53594 D51 1.16582 0.00000 0.00000 0.00017 0.00017 1.16599 D52 2.95590 0.00000 0.00000 -0.00008 -0.00008 2.95582 D53 2.75070 0.00000 0.00000 -0.00063 -0.00063 2.75006 D54 -0.83137 0.00000 0.00000 0.00018 0.00018 -0.83119 D55 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D56 0.42157 0.00000 0.00000 -0.00122 -0.00122 0.42035 D57 -1.77004 0.00000 0.00000 -0.00117 -0.00117 -1.77121 D58 2.49348 0.00000 0.00000 -0.00121 -0.00121 2.49227 D59 -0.98657 0.00000 0.00000 0.00006 0.00006 -0.98651 D60 1.25611 0.00000 0.00000 0.00012 0.00012 1.25623 D61 -3.02090 0.00000 0.00000 0.00013 0.00013 -3.02077 D62 1.13263 0.00001 0.00000 0.00012 0.00012 1.13274 D63 -2.90788 0.00000 0.00000 0.00018 0.00018 -2.90771 D64 -0.90171 0.00000 0.00000 0.00019 0.00019 -0.90152 D65 -3.11386 0.00000 0.00000 0.00009 0.00009 -3.11377 D66 -0.87119 0.00000 0.00000 0.00015 0.00015 -0.87104 D67 1.13498 0.00000 0.00000 0.00016 0.00016 1.13515 D68 0.45509 0.00000 0.00000 -0.00071 -0.00071 0.45438 D69 -1.26625 0.00000 0.00000 -0.00141 -0.00141 -1.26766 D70 -0.45541 0.00000 0.00000 0.00099 0.00099 -0.45442 D71 1.26598 0.00000 0.00000 0.00161 0.00161 1.26759 D72 -2.59526 0.00000 0.00000 0.00061 0.00061 -2.59464 D73 2.59541 -0.00001 0.00000 -0.00077 -0.00077 2.59464 D74 1.57565 0.00000 0.00000 0.00069 0.00069 1.57634 D75 0.48313 0.00000 0.00000 -0.00069 -0.00069 0.48244 D76 -0.48318 0.00000 0.00000 0.00073 0.00073 -0.48245 D77 -1.57570 -0.00001 0.00000 -0.00065 -0.00065 -1.57636 D78 -1.92855 0.00000 0.00000 0.00102 0.00102 -1.92753 D79 2.23955 0.00000 0.00000 0.00105 0.00105 2.24060 D80 0.15703 0.00000 0.00000 0.00104 0.00104 0.15808 D81 1.92896 0.00000 0.00000 -0.00143 -0.00143 1.92752 D82 -2.23928 0.00000 0.00000 -0.00133 -0.00133 -2.24061 D83 -0.15671 0.00000 0.00000 -0.00137 -0.00138 -0.15808 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.76475 0.00001 0.00000 0.00106 0.00106 1.76581 D86 -2.00948 -0.00001 0.00000 -0.00023 -0.00023 -2.00971 D87 -1.76669 0.00000 0.00000 0.00085 0.00085 -1.76584 D88 -0.00195 0.00001 0.00000 0.00192 0.00192 -0.00003 D89 2.50701 0.00000 0.00000 0.00063 0.00063 2.50764 D90 2.01002 0.00000 0.00000 -0.00032 -0.00032 2.00970 D91 -2.50843 0.00001 0.00000 0.00075 0.00075 -2.50768 D92 0.00053 -0.00001 0.00000 -0.00054 -0.00054 -0.00001 D93 1.91097 0.00000 0.00000 -0.00078 -0.00078 1.91019 D94 -0.09840 0.00001 0.00000 -0.00032 -0.00032 -0.09872 D95 -2.69421 0.00000 0.00000 -0.00138 -0.00138 -2.69559 D96 -1.91097 0.00000 0.00000 0.00081 0.00081 -1.91016 D97 0.09756 0.00001 0.00000 0.00118 0.00118 0.09874 D98 2.69557 -0.00001 0.00000 0.00006 0.00006 2.69563 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.008195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118116 0.705303 -0.656480 2 6 0 -2.118696 -0.702451 -0.657771 3 6 0 -1.176700 -1.364203 0.115144 4 6 0 -0.729716 -0.780163 1.439791 5 6 0 -0.729108 0.778014 1.441228 6 6 0 -1.175568 1.364854 0.117641 7 1 0 -2.683445 1.246742 -1.412550 8 1 0 -2.684472 -1.242037 -1.414830 9 1 0 -1.074881 -2.444329 0.020098 10 1 0 0.253066 -1.185240 1.704880 11 1 0 -1.418409 1.140391 2.216533 12 1 0 -1.072860 2.445070 0.024590 13 1 0 0.253975 1.181830 1.707130 14 1 0 -1.419244 -1.143434 2.214477 15 6 0 2.431530 -0.001307 0.334987 16 6 0 0.740132 0.695201 -0.997552 17 6 0 0.739583 -0.694017 -0.998838 18 1 0 2.264120 -0.002251 1.420824 19 1 0 0.460519 1.346057 -1.809165 20 1 0 0.459434 -1.343160 -1.811638 21 1 0 3.508265 -0.001533 0.119930 22 8 0 1.823589 1.147396 -0.248014 23 8 0 1.822687 -1.148451 -0.250151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386604 0.000000 4 C 2.920380 2.516957 1.515119 0.000000 5 C 2.516945 2.920365 2.558892 1.558178 0.000000 6 C 1.386603 2.400938 2.729058 2.558899 1.515121 7 H 1.088299 2.165176 3.379521 4.007649 3.490443 8 H 2.165176 1.088299 2.151540 3.490453 4.007634 9 H 3.386190 2.140840 1.089071 2.214525 3.538738 10 H 3.843525 3.382375 2.145581 1.095546 2.211005 11 H 2.988829 3.485412 3.278300 2.183152 1.098887 12 H 2.140842 3.386190 3.811764 3.538739 2.214522 13 H 3.382387 3.843545 3.326188 2.211003 1.095547 14 H 3.485491 2.988898 2.124798 1.098886 2.183154 15 C 4.709733 4.709748 3.863306 3.438123 3.438131 16 C 2.878543 3.200278 3.025471 3.205900 2.848363 17 C 3.200273 2.878568 2.315652 2.848364 3.205909 18 H 4.901001 4.901011 3.924150 3.093309 3.093322 19 H 2.896309 3.489190 3.705261 4.061181 3.507555 20 H 3.489176 2.896320 2.527818 3.507540 4.061175 21 H 5.723512 5.723530 4.879117 4.506527 4.506534 22 O 3.987396 4.373951 3.929599 3.617118 3.083220 23 O 4.373949 3.987426 3.029242 3.083230 3.617138 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379518 2.488780 0.000000 9 H 3.811762 4.273636 2.468868 0.000000 10 H 3.326155 4.925039 4.285435 2.487417 0.000000 11 H 2.124784 3.844720 4.523901 4.218123 2.909326 12 H 1.089070 2.468876 4.273639 4.889402 4.214334 13 H 2.145592 4.285447 4.925062 4.214376 2.367071 14 H 3.278354 4.523988 3.844789 2.574144 1.748730 15 C 3.863262 5.547476 5.547500 4.285141 2.832668 16 C 2.315598 3.492463 3.956630 3.766501 3.328127 17 C 3.025438 3.956618 3.492496 2.719210 2.790715 18 H 3.924120 5.836642 5.836657 4.367460 2.350423 19 H 2.527789 3.170438 4.092029 4.480032 4.335783 20 H 3.705224 4.092011 3.170462 2.630960 3.526106 21 H 4.879068 6.499535 6.499564 5.194463 3.809140 22 O 3.029180 4.656111 5.233877 4.623149 3.423672 23 O 3.929568 5.233865 4.656149 3.185630 2.507431 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748736 2.487410 0.000000 14 H 2.283826 4.218169 2.909280 0.000000 15 C 4.434606 4.285074 2.832726 4.434568 0.000000 16 C 3.897158 2.719146 2.790782 4.284928 2.263098 17 C 4.284927 3.766460 3.328195 3.897166 2.263100 18 H 3.936980 4.367412 2.350469 3.936921 1.098667 19 H 4.447350 2.630920 3.526183 5.091244 3.208997 20 H 5.091216 4.479994 4.335841 4.447350 3.209007 21 H 5.474656 5.194387 3.809194 5.474614 1.098001 22 O 4.072419 3.185543 2.507482 4.672015 1.424431 23 O 4.672048 4.623102 3.423743 4.072411 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942367 2.942366 0.000000 19 H 1.077271 2.212783 3.937479 0.000000 20 H 2.212790 1.077271 3.937478 2.689218 0.000000 21 H 3.065415 3.065416 1.800061 3.850476 3.850492 22 O 1.392899 2.264864 2.073831 2.081975 3.241714 23 O 2.264859 1.392895 2.073836 3.241696 2.081972 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072089 2.295848 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109633 0.703902 -0.726672 2 6 0 -2.109657 -0.703853 -0.726687 3 6 0 -1.194075 -1.364531 0.078225 4 6 0 -0.792321 -0.779114 1.416682 5 6 0 -0.792329 0.779064 1.416706 6 6 0 -1.194023 1.364527 0.078249 7 1 0 -2.649289 1.244432 -1.501910 8 1 0 -2.649332 -1.244349 -1.501936 9 1 0 -1.088709 -2.444703 -0.012333 10 1 0 0.181091 -1.183562 1.715201 11 1 0 -1.507567 1.141871 2.167943 12 1 0 -1.088623 2.444699 -0.012271 13 1 0 0.181060 1.183510 1.715304 14 1 0 -1.507499 -1.141954 2.167960 15 6 0 2.404169 -0.000010 0.418613 16 6 0 0.758510 0.694621 -0.970958 17 6 0 0.758512 -0.694598 -0.970985 18 1 0 2.200163 -0.000036 1.498174 19 1 0 0.506245 1.344630 -1.792154 20 1 0 0.506225 -1.344588 -1.792189 21 1 0 3.487556 -0.000005 0.240064 22 8 0 1.815856 1.147924 -0.185653 23 8 0 1.815864 -1.147924 -0.185709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100727 1.0127359 0.9486740 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327118713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000036 -0.000070 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000429 0.000001150 0.000000872 2 6 0.000001189 -0.000001569 0.000003474 3 6 -0.000001733 0.000001731 -0.000000809 4 6 0.000000547 0.000000107 0.000000408 5 6 -0.000000018 0.000000075 0.000001459 6 6 0.000000011 -0.000001509 0.000001035 7 1 0.000000820 -0.000000207 -0.000000573 8 1 0.000000715 0.000000129 -0.000000538 9 1 0.000000564 0.000000179 -0.000001484 10 1 0.000001084 -0.000000950 0.000000192 11 1 0.000000437 0.000000363 0.000000904 12 1 0.000000096 -0.000000141 -0.000001832 13 1 0.000000536 0.000001047 -0.000000422 14 1 -0.000000650 -0.000000459 0.000000376 15 6 0.000003591 -0.000000977 0.000000874 16 6 -0.000003231 0.000001337 -0.000001306 17 6 -0.000001304 0.000000084 -0.000002250 18 1 -0.000001863 -0.000000188 -0.000001142 19 1 -0.000001201 0.000000603 0.000000624 20 1 -0.000001076 0.000000008 0.000000555 21 1 -0.000000372 -0.000000030 -0.000000222 22 8 0.000000689 0.000003311 -0.000001629 23 8 0.000001601 -0.000004095 0.000001437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004095 RMS 0.000001339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003305 RMS 0.000000658 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00091 0.00107 0.00219 0.00481 Eigenvalues --- 0.00517 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01989 0.02302 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06143 0.06463 Eigenvalues --- 0.08226 0.08330 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16206 Eigenvalues --- 0.16908 0.18910 0.23049 0.23914 0.25533 Eigenvalues --- 0.26021 0.27571 0.28227 0.29804 0.30384 Eigenvalues --- 0.30980 0.32067 0.33295 0.33995 0.35161 Eigenvalues --- 0.35186 0.36042 0.36146 0.38807 0.38926 Eigenvalues --- 0.40743 0.40983 0.43197 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56545 -0.56468 0.17145 -0.17088 -0.15012 D95 R23 D85 D87 D11 1 0.14958 0.13095 0.11645 -0.11558 0.10657 RFO step: Lambda0=5.492238608D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006601 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37585 0.00000 0.00000 0.00003 0.00003 4.37587 R17 4.44166 0.00000 0.00000 -0.00045 -0.00045 4.44121 R18 4.44174 0.00000 0.00000 -0.00057 -0.00057 4.44117 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A8 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A9 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63573 0.00000 0.00000 0.00004 0.00004 1.63577 A12 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73925 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A15 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87946 A16 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A17 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A22 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A23 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A28 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15569 A32 2.15576 0.00000 0.00000 -0.00006 -0.00006 2.15570 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A40 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A41 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A42 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A47 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A48 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05537 0.00000 0.00000 0.00014 0.00014 1.05552 A52 1.82373 0.00000 0.00000 0.00022 0.00022 1.82395 A53 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90003 D3 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60094 0.00000 0.00000 0.00000 0.00000 -0.60093 D6 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D7 1.13882 0.00000 0.00000 0.00000 0.00000 1.13883 D8 2.78344 0.00000 0.00000 0.00005 0.00005 2.78349 D9 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D10 -1.75998 0.00000 0.00000 0.00005 0.00005 -1.75994 D11 0.60090 0.00000 0.00000 0.00003 0.00003 0.60093 D12 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D13 -1.13881 0.00000 0.00000 -0.00001 -0.00001 -1.13882 D14 -2.78347 0.00000 0.00000 -0.00002 -0.00002 -2.78349 D15 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D16 1.76001 0.00000 0.00000 -0.00007 -0.00007 1.75994 D17 -0.56916 0.00000 0.00000 -0.00005 -0.00005 -0.56921 D18 -2.74997 0.00000 0.00000 -0.00007 -0.00007 -2.75004 D19 1.53603 0.00000 0.00000 -0.00007 -0.00007 1.53597 D20 3.01206 0.00000 0.00000 -0.00005 -0.00005 3.01201 D21 0.83124 0.00000 0.00000 -0.00006 -0.00006 0.83118 D22 -1.16593 0.00000 0.00000 -0.00006 -0.00006 -1.16600 D23 1.22222 0.00000 0.00000 -0.00003 -0.00003 1.22219 D24 -0.95859 0.00000 0.00000 -0.00004 -0.00004 -0.95864 D25 -2.95577 0.00000 0.00000 -0.00005 -0.00005 -2.95582 D26 0.98650 0.00000 0.00000 0.00001 0.00001 0.98651 D27 -1.25624 0.00000 0.00000 0.00001 0.00001 -1.25623 D28 3.02077 0.00000 0.00000 0.00002 0.00002 3.02079 D29 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13275 D30 2.90769 0.00000 0.00000 0.00001 0.00001 2.90771 D31 0.90151 0.00000 0.00000 0.00003 0.00003 0.90153 D32 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D33 0.87102 0.00000 0.00000 0.00000 0.00000 0.87102 D34 -1.13516 0.00000 0.00000 0.00002 0.00002 -1.13515 D35 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D36 2.08913 0.00000 0.00000 0.00006 0.00006 2.08918 D37 -2.16005 0.00000 0.00000 0.00006 0.00006 -2.15999 D38 2.15993 0.00000 0.00000 0.00006 0.00006 2.15999 D39 -2.03408 0.00000 0.00000 0.00007 0.00007 -2.03401 D40 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D41 -2.08925 0.00000 0.00000 0.00007 0.00007 -2.08918 D42 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D43 2.03394 0.00000 0.00000 0.00007 0.00007 2.03401 D44 1.77128 0.00000 0.00000 -0.00003 -0.00003 1.77125 D45 -0.42026 0.00000 0.00000 -0.00004 -0.00004 -0.42030 D46 -2.49218 0.00000 0.00000 -0.00004 -0.00004 -2.49222 D47 0.56924 0.00000 0.00000 -0.00003 -0.00003 0.56921 D48 -3.01202 0.00000 0.00000 0.00001 0.00001 -3.01201 D49 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D50 -1.53594 0.00000 0.00000 -0.00003 -0.00003 -1.53597 D51 1.16599 0.00000 0.00000 0.00001 0.00001 1.16599 D52 2.95582 0.00000 0.00000 -0.00001 -0.00001 2.95581 D53 2.75006 0.00000 0.00000 -0.00002 -0.00002 2.75004 D54 -0.83119 0.00000 0.00000 0.00001 0.00001 -0.83118 D55 0.95864 0.00000 0.00000 -0.00001 -0.00001 0.95863 D56 0.42035 0.00000 0.00000 -0.00004 -0.00004 0.42031 D57 -1.77121 0.00000 0.00000 -0.00003 -0.00003 -1.77125 D58 2.49227 0.00000 0.00000 -0.00004 -0.00004 2.49223 D59 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D60 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D61 -3.02077 0.00000 0.00000 -0.00002 -0.00002 -3.02080 D62 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D63 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D64 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D65 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D66 -0.87104 0.00000 0.00000 0.00001 0.00001 -0.87103 D67 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D68 0.45438 0.00000 0.00000 0.00004 0.00004 0.45441 D69 -1.26766 0.00000 0.00000 -0.00011 -0.00011 -1.26776 D70 -0.45442 0.00000 0.00000 0.00000 0.00000 -0.45442 D71 1.26759 0.00000 0.00000 0.00017 0.00017 1.26776 D72 -2.59464 0.00000 0.00000 0.00011 0.00011 -2.59453 D73 2.59464 0.00000 0.00000 -0.00010 -0.00010 2.59453 D74 1.57634 0.00000 0.00000 0.00011 0.00011 1.57645 D75 0.48244 0.00000 0.00000 -0.00011 -0.00011 0.48233 D76 -0.48245 0.00000 0.00000 0.00013 0.00013 -0.48233 D77 -1.57636 0.00000 0.00000 -0.00009 -0.00009 -1.57645 D78 -1.92753 0.00000 0.00000 0.00029 0.00029 -1.92724 D79 2.24060 0.00000 0.00000 0.00028 0.00028 2.24088 D80 0.15808 0.00000 0.00000 0.00028 0.00028 0.15835 D81 1.92752 0.00000 0.00000 -0.00028 -0.00028 1.92724 D82 -2.24061 0.00000 0.00000 -0.00026 -0.00026 -2.24087 D83 -0.15808 0.00000 0.00000 -0.00027 -0.00027 -0.15835 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D86 -2.00971 0.00000 0.00000 -0.00003 -0.00003 -2.00974 D87 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D88 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D89 2.50764 0.00000 0.00000 0.00001 0.00001 2.50765 D90 2.00970 0.00000 0.00000 0.00005 0.00005 2.00975 D91 -2.50768 0.00000 0.00000 0.00004 0.00004 -2.50764 D92 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D93 1.91019 0.00000 0.00000 -0.00017 -0.00017 1.91002 D94 -0.09872 0.00000 0.00000 -0.00018 -0.00018 -0.09891 D95 -2.69559 0.00000 0.00000 -0.00018 -0.00018 -2.69577 D96 -1.91016 0.00000 0.00000 0.00014 0.00014 -1.91003 D97 0.09874 0.00000 0.00000 0.00016 0.00016 0.09890 D98 2.69563 0.00000 0.00000 0.00014 0.00014 2.69577 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.162037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3505 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2514 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2219 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9698 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5329 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7207 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6534 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7304 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4918 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6861 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6648 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2794 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.669 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7308 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2793 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6646 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6849 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4925 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6694 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2504 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5325 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7227 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6525 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5184 -DE/DX = 0.0 ! ! A32 A(5,13,18) 123.5158 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.391 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8167 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4748 -DE/DX = 0.0 ! ! A41 A(6,16,22) 106.8862 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1117 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9928 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2782 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8159 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4737 -DE/DX = 0.0 ! ! A47 A(3,17,23) 106.8871 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1125 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9926 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2783 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4685 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4923 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4933 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1618 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.431 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6777 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2497 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4796 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5884 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8396 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4291 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.677 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2487 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.481 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5871 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8411 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6105 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -157.5618 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 88.0083 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.578 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.6267 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -66.8031 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.028 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -54.9233 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -169.3532 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5224 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.977 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 173.0771 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.9021 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.5985 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 51.6526 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4053 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9059 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -65.04 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0028 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6981 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7616 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 123.7549 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -116.5442 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -0.0039 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -119.7051 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -0.0042 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 116.5361 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) 101.4872 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) -24.0792 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -142.7914 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6152 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5757 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0257 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0029 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8062 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.3562 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5671 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6239 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 54.9261 -DE/DX = 0.0 ! ! D56 D(4,5,13,18) 24.0842 -DE/DX = 0.0 ! ! D57 D(6,5,13,18) -101.483 -DE/DX = 0.0 ! ! D58 D(11,5,13,18) 142.7964 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5227 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9764 -DE/DX = 0.0 ! ! D61 D(1,6,16,22) -173.0776 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.9014 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.5995 -DE/DX = 0.0 ! ! D64 D(5,6,16,22) -51.6535 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4061 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9069 -DE/DX = 0.0 ! ! D67 D(12,6,16,22) 65.0391 -DE/DX = 0.0 ! ! D68 D(4,10,18,13) 26.034 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) -72.6313 -DE/DX = 0.0 ! ! D70 D(5,13,18,10) -26.0361 -DE/DX = 0.0 ! ! D71 D(5,13,18,15) 72.6275 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6622 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6617 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) 90.3177 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) 27.6416 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) -27.6425 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) -90.3185 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4392 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4389 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3776 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0574 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1733 -DE/DX = 0.0 ! ! D86 D(6,16,17,23) -115.1477 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1751 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0018 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6771 -DE/DX = 0.0 ! ! D90 D(22,16,17,3) 115.1472 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6795 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0005 -DE/DX = 0.0 ! ! D93 D(6,16,22,15) 109.4458 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6565 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4459 -DE/DX = 0.0 ! ! D96 D(3,17,23,15) -109.4444 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6573 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118116 0.705303 -0.656480 2 6 0 -2.118696 -0.702451 -0.657771 3 6 0 -1.176700 -1.364203 0.115144 4 6 0 -0.729716 -0.780163 1.439791 5 6 0 -0.729108 0.778014 1.441228 6 6 0 -1.175568 1.364854 0.117641 7 1 0 -2.683445 1.246742 -1.412550 8 1 0 -2.684472 -1.242037 -1.414830 9 1 0 -1.074881 -2.444329 0.020098 10 1 0 0.253066 -1.185240 1.704880 11 1 0 -1.418409 1.140391 2.216533 12 1 0 -1.072860 2.445070 0.024590 13 1 0 0.253975 1.181830 1.707130 14 1 0 -1.419244 -1.143434 2.214477 15 6 0 2.431530 -0.001307 0.334987 16 6 0 0.740132 0.695201 -0.997552 17 6 0 0.739583 -0.694017 -0.998838 18 1 0 2.264120 -0.002251 1.420824 19 1 0 0.460519 1.346057 -1.809165 20 1 0 0.459434 -1.343160 -1.811638 21 1 0 3.508265 -0.001533 0.119930 22 8 0 1.823589 1.147396 -0.248014 23 8 0 1.822687 -1.148451 -0.250151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386604 0.000000 4 C 2.920380 2.516957 1.515119 0.000000 5 C 2.516945 2.920365 2.558892 1.558178 0.000000 6 C 1.386603 2.400938 2.729058 2.558899 1.515121 7 H 1.088299 2.165176 3.379521 4.007649 3.490443 8 H 2.165176 1.088299 2.151540 3.490453 4.007634 9 H 3.386190 2.140840 1.089071 2.214525 3.538738 10 H 3.843525 3.382375 2.145581 1.095546 2.211005 11 H 2.988829 3.485412 3.278300 2.183152 1.098887 12 H 2.140842 3.386190 3.811764 3.538739 2.214522 13 H 3.382387 3.843545 3.326188 2.211003 1.095547 14 H 3.485491 2.988898 2.124798 1.098886 2.183154 15 C 4.709733 4.709748 3.863306 3.438123 3.438131 16 C 2.878543 3.200278 3.025471 3.205900 2.848363 17 C 3.200273 2.878568 2.315652 2.848364 3.205909 18 H 4.901001 4.901011 3.924150 3.093309 3.093322 19 H 2.896309 3.489190 3.705261 4.061181 3.507555 20 H 3.489176 2.896320 2.527818 3.507540 4.061175 21 H 5.723512 5.723530 4.879117 4.506527 4.506534 22 O 3.987396 4.373951 3.929599 3.617118 3.083220 23 O 4.373949 3.987426 3.029242 3.083230 3.617138 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379518 2.488780 0.000000 9 H 3.811762 4.273636 2.468868 0.000000 10 H 3.326155 4.925039 4.285435 2.487417 0.000000 11 H 2.124784 3.844720 4.523901 4.218123 2.909326 12 H 1.089070 2.468876 4.273639 4.889402 4.214334 13 H 2.145592 4.285447 4.925062 4.214376 2.367071 14 H 3.278354 4.523988 3.844789 2.574144 1.748730 15 C 3.863262 5.547476 5.547500 4.285141 2.832668 16 C 2.315598 3.492463 3.956630 3.766501 3.328127 17 C 3.025438 3.956618 3.492496 2.719210 2.790715 18 H 3.924120 5.836642 5.836657 4.367460 2.350423 19 H 2.527789 3.170438 4.092029 4.480032 4.335783 20 H 3.705224 4.092011 3.170462 2.630960 3.526106 21 H 4.879068 6.499535 6.499564 5.194463 3.809140 22 O 3.029180 4.656111 5.233877 4.623149 3.423672 23 O 3.929568 5.233865 4.656149 3.185630 2.507431 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748736 2.487410 0.000000 14 H 2.283826 4.218169 2.909280 0.000000 15 C 4.434606 4.285074 2.832726 4.434568 0.000000 16 C 3.897158 2.719146 2.790782 4.284928 2.263098 17 C 4.284927 3.766460 3.328195 3.897166 2.263100 18 H 3.936980 4.367412 2.350469 3.936921 1.098667 19 H 4.447350 2.630920 3.526183 5.091244 3.208997 20 H 5.091216 4.479994 4.335841 4.447350 3.209007 21 H 5.474656 5.194387 3.809194 5.474614 1.098001 22 O 4.072419 3.185543 2.507482 4.672015 1.424431 23 O 4.672048 4.623102 3.423743 4.072411 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942367 2.942366 0.000000 19 H 1.077271 2.212783 3.937479 0.000000 20 H 2.212790 1.077271 3.937478 2.689218 0.000000 21 H 3.065415 3.065416 1.800061 3.850476 3.850492 22 O 1.392899 2.264864 2.073831 2.081975 3.241714 23 O 2.264859 1.392895 2.073836 3.241696 2.081972 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072089 2.295848 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109633 0.703902 -0.726672 2 6 0 -2.109657 -0.703853 -0.726687 3 6 0 -1.194075 -1.364531 0.078225 4 6 0 -0.792321 -0.779114 1.416682 5 6 0 -0.792329 0.779064 1.416706 6 6 0 -1.194023 1.364527 0.078249 7 1 0 -2.649289 1.244432 -1.501910 8 1 0 -2.649332 -1.244349 -1.501936 9 1 0 -1.088709 -2.444703 -0.012333 10 1 0 0.181091 -1.183562 1.715201 11 1 0 -1.507567 1.141871 2.167943 12 1 0 -1.088623 2.444699 -0.012271 13 1 0 0.181060 1.183510 1.715304 14 1 0 -1.507499 -1.141954 2.167960 15 6 0 2.404169 -0.000010 0.418613 16 6 0 0.758510 0.694621 -0.970958 17 6 0 0.758512 -0.694598 -0.970985 18 1 0 2.200163 -0.000036 1.498174 19 1 0 0.506245 1.344630 -1.792154 20 1 0 0.506225 -1.344588 -1.792189 21 1 0 3.487556 -0.000005 0.240064 22 8 0 1.815856 1.147924 -0.185653 23 8 0 1.815864 -1.147924 -0.185709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100727 1.0127359 0.9486740 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 2 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00098 -0.00065 0.00019 0.00041 0.00110 7 3PX 0.00040 -0.00024 0.00024 -0.00002 0.00054 8 3PY -0.00026 -0.00007 -0.00025 0.00017 -0.00035 9 3PZ 0.00027 -0.00010 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00112 -0.00034 0.00019 0.00041 -0.00110 22 3PX -0.00045 -0.00012 0.00024 -0.00002 -0.00054 23 3PY -0.00023 0.00014 0.00025 -0.00017 -0.00035 24 3PZ -0.00028 -0.00002 0.00019 -0.00007 -0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00111 0.00031 -0.00079 0.00148 0.00369 37 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 38 3PY 0.00048 0.00008 -0.00067 0.00037 0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00002 -0.00006 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 49 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 50 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 51 3S -0.00032 0.00038 0.00051 -0.00023 0.00029 52 3PX 0.00006 0.00011 0.00002 0.00054 0.00141 53 3PY -0.00019 -0.00005 -0.00001 0.00019 0.00084 54 3PZ 0.00046 0.00002 -0.00041 -0.00027 -0.00056 55 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 59 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 60 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 63 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 64 2PY 0.00001 0.00001 0.00004 0.00004 0.00001 65 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00028 66 3S 0.00041 0.00028 0.00051 -0.00023 -0.00029 67 3PX -0.00002 0.00012 0.00002 0.00054 -0.00141 68 3PY -0.00017 0.00011 0.00001 -0.00019 0.00084 69 3PZ -0.00043 0.00015 -0.00041 -0.00027 0.00056 70 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 74 4XZ 0.00003 -0.00002 0.00003 0.00001 -0.00003 75 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 76 6 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 77 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 78 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00097 0.00062 -0.00079 0.00148 -0.00369 82 3PX -0.00003 -0.00012 -0.00019 0.00090 -0.00076 83 3PY 0.00044 -0.00021 0.00067 -0.00037 0.00137 84 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 89 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 90 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 92 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 95 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 96 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 97 10 H 1S 0.00010 0.00003 -0.00007 -0.00004 -0.00018 98 2S -0.00035 -0.00027 0.00010 -0.00027 -0.00023 99 11 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 100 2S 0.00011 -0.00005 0.00012 0.00049 -0.00082 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00008 0.00005 -0.00007 -0.00004 0.00018 104 2S 0.00026 -0.00036 0.00010 -0.00027 0.00023 105 14 H 1S -0.00003 -0.00002 0.00001 0.00005 0.00013 106 2S -0.00012 -0.00002 0.00012 0.00049 0.00082 107 15 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 108 2S 0.00005 0.00035 0.04864 -0.00058 0.00000 109 2PX -0.00002 -0.00016 -0.00077 -0.00008 0.00000 110 2PY -0.00042 0.00006 0.00000 0.00000 0.00008 111 2PZ -0.00003 -0.00020 -0.00067 -0.00010 0.00000 112 3S -0.00042 -0.00283 -0.01350 0.00274 0.00000 113 3PX 0.00006 0.00042 0.00060 -0.00136 0.00000 114 3PY 0.00113 -0.00017 0.00000 0.00000 0.00025 115 3PZ 0.00008 0.00057 -0.00001 -0.00099 0.00000 116 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00006 0.00038 -0.00875 0.00003 0.00000 118 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 119 4XY 0.00013 -0.00002 0.00000 0.00000 0.00002 120 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 121 4YZ 0.00016 -0.00002 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00000 -0.00012 0.70207 -0.70233 123 2S -0.00013 0.00028 -0.00038 0.03460 -0.03560 124 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 125 2PY -0.00007 0.00013 0.00014 0.00024 0.00010 126 2PZ -0.00015 0.00015 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0.00004 0.00007 -0.00639 -0.00611 147 4YY 0.00015 -0.00003 -0.00003 -0.00645 -0.00590 148 4ZZ 0.00007 0.00000 -0.00003 -0.00635 -0.00604 149 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 150 4XZ 0.00007 0.00003 0.00018 0.00019 0.00019 151 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 152 18 H 1S 0.00002 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00016 0.00276 -0.00005 0.00000 154 19 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 155 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 156 20 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 157 2S -0.00004 0.00011 0.00039 0.00139 0.00070 158 21 H 1S 0.00003 0.00018 -0.00018 -0.00007 0.00000 159 2S 0.00002 0.00013 0.00240 0.00015 0.00000 160 22 O 1S -0.59240 0.79657 -0.00007 -0.00003 0.00014 161 2S -0.01530 0.02069 0.00001 0.00009 0.00035 162 2PX 0.00016 -0.00021 -0.00009 0.00008 -0.00006 163 2PY 0.00054 -0.00069 0.00000 -0.00004 -0.00003 164 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 165 3S -0.00803 0.01048 0.00114 0.00000 -0.00352 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87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32147 99 11 H 1S 0.52953 100 2S 0.32409 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.53199 104 2S 0.32147 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73000 110 2PY 0.53059 111 2PZ 0.72494 112 3S 0.45533 113 3PX 0.24763 114 3PY 0.09849 115 3PZ 0.23702 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01936 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75709 126 2PZ 0.65429 127 3S 0.49498 128 3PX 0.25387 129 3PY 0.17399 130 3PZ 0.26761 131 4XX -0.00743 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75709 141 2PZ 0.65430 142 3S 0.49498 143 3PX 0.25387 144 3PY 0.17399 145 3PZ 0.26762 146 4XX -0.00743 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31783 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30934 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52121 167 3PY 0.55960 168 3PZ 0.56880 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93696 178 2PY 0.96357 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52121 182 3PY 0.55960 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906238 0.509926 -0.043944 -0.031231 -0.023518 0.553418 2 C 0.509926 4.906222 0.553426 -0.023519 -0.031230 -0.043943 3 C -0.043944 0.553426 4.999262 0.374478 -0.033024 -0.022710 4 C -0.031231 -0.023519 0.374478 5.060584 0.333678 -0.033023 5 C -0.023518 -0.031230 -0.033024 0.333678 5.060583 0.374476 6 C 0.553418 -0.043943 -0.022710 -0.033023 0.374476 4.999270 7 H 0.367131 -0.051751 0.006077 -0.000156 0.005698 -0.052127 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003493 -0.033817 0.352746 -0.027674 0.001388 11 H -0.005864 0.001688 0.002384 -0.034060 0.375820 -0.039435 12 H -0.042416 0.007379 0.000137 0.005215 -0.051200 0.361914 13 H 0.003493 0.001074 0.001389 -0.027675 0.352747 -0.033815 14 H 0.001688 -0.005862 -0.039434 0.375820 -0.034061 0.002384 15 C -0.000126 -0.000126 0.000261 -0.000447 -0.000447 0.000261 16 C -0.016897 -0.022833 -0.006324 -0.014420 -0.004121 0.109657 17 C -0.022835 -0.016892 0.109652 -0.004118 -0.014421 -0.006324 18 H -0.000062 -0.000062 0.000714 0.000523 0.000522 0.000714 19 H -0.004214 0.002106 0.001041 0.000286 0.000461 -0.018628 20 H 0.002106 -0.004214 -0.018626 0.000461 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000388 0.000320 -0.004498 -0.010797 23 O 0.000474 0.000580 -0.010796 -0.004499 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 -0.005864 -0.042416 2 C -0.051751 0.367130 -0.042416 0.003493 0.001688 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033817 0.002384 0.000137 4 C -0.000156 0.005698 -0.051200 0.352746 -0.034060 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.375820 -0.051200 6 C -0.052127 0.006077 0.000137 0.001388 -0.039435 0.361914 7 H 0.624220 -0.007408 -0.000145 0.000017 -0.000050 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 -0.000001 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000666 -0.000112 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605944 0.004405 -0.000156 11 H -0.000050 -0.000001 -0.000112 0.004405 0.602095 -0.000656 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000656 0.613633 13 H -0.000199 0.000017 -0.000156 -0.012411 -0.042568 -0.000666 14 H -0.000001 -0.000050 -0.000657 -0.042570 -0.012447 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000292 -0.000014 -0.000038 16 C 0.000631 -0.000074 0.001099 0.000553 0.002064 -0.008902 17 C -0.000074 0.000631 -0.008901 -0.010509 0.000341 0.001100 18 H 0.000000 0.000000 0.000009 -0.001804 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 -0.000050 -0.000059 -0.000380 20 H 0.000020 0.000298 -0.000380 0.000522 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 0.000259 -0.000002 0.000000 22 O -0.000014 0.000001 -0.000011 0.000124 0.000029 0.000523 23 O 0.000001 -0.000014 0.000523 0.013081 -0.000028 -0.000011 13 14 15 16 17 18 1 C 0.003493 0.001688 -0.000126 -0.016897 -0.022835 -0.000062 2 C 0.001074 -0.005862 -0.000126 -0.022833 -0.016892 -0.000062 3 C 0.001389 -0.039434 0.000261 -0.006324 0.109652 0.000714 4 C -0.027675 0.375820 -0.000447 -0.014420 -0.004118 0.000523 5 C 0.352747 -0.034061 -0.000447 -0.004121 -0.014421 0.000522 6 C -0.033815 0.002384 0.000261 0.109657 -0.006324 0.000714 7 H -0.000199 -0.000001 0.000000 0.000631 -0.000074 0.000000 8 H 0.000017 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000156 -0.000657 -0.000038 0.001099 -0.008901 0.000009 10 H -0.012411 -0.042570 -0.000292 0.000553 -0.010509 -0.001804 11 H -0.042568 -0.012447 -0.000014 0.002064 0.000341 0.000088 12 H -0.000666 -0.000112 -0.000038 -0.008902 0.001100 0.000009 13 H 0.605941 0.004405 -0.000292 -0.010507 0.000553 -0.001803 14 H 0.004405 0.602096 -0.000014 0.000341 0.002064 0.000088 15 C -0.000292 -0.000014 4.669056 -0.058176 -0.058175 0.360626 16 C -0.010507 0.000341 -0.058176 4.923718 0.490226 0.004887 17 C 0.000553 0.002064 -0.058175 0.490226 4.923715 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665517 19 H 0.000522 0.000003 0.005649 0.381030 -0.042179 -0.000394 20 H -0.000050 -0.000059 0.005649 -0.042178 0.381029 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.013079 -0.000028 0.255655 0.230645 -0.039175 -0.050938 23 O 0.000124 0.000029 0.255654 -0.039176 0.230647 -0.050937 19 20 21 22 23 1 C -0.004214 0.002106 0.000006 0.000580 0.000474 2 C 0.002106 -0.004214 0.000006 0.000474 0.000580 3 C 0.001041 -0.018626 -0.000074 -0.000388 -0.010796 4 C 0.000286 0.000461 0.000065 0.000320 -0.004499 5 C 0.000461 0.000286 0.000065 -0.004498 0.000320 6 C -0.018628 0.001041 -0.000074 -0.010797 -0.000388 7 H 0.000298 0.000020 0.000000 -0.000014 0.000001 8 H 0.000020 0.000298 0.000000 0.000001 -0.000014 9 H -0.000034 -0.000380 0.000000 -0.000011 0.000523 10 H -0.000050 0.000522 0.000259 0.000124 0.013081 11 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 12 H -0.000380 -0.000034 0.000000 0.000523 -0.000011 13 H 0.000522 -0.000050 0.000259 0.013079 0.000124 14 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255655 0.255654 16 C 0.381030 -0.042178 0.003982 0.230645 -0.039176 17 C -0.042179 0.381029 0.003982 -0.039175 0.230647 18 H -0.000394 -0.000394 -0.072755 -0.050938 -0.050937 19 H 0.540700 -0.000191 0.000081 -0.036733 0.002500 20 H -0.000191 0.540698 0.000081 0.002500 -0.036733 21 H 0.000081 0.000081 0.618323 -0.035476 -0.035476 22 O -0.036733 0.002500 -0.035476 8.190568 -0.042485 23 O 0.002500 -0.036733 -0.035476 -0.042485 8.190563 Mulliken charges: 1 1 C -0.110654 2 C -0.110654 3 C -0.149470 4 C -0.285527 5 C -0.285523 6 C -0.149471 7 H 0.115826 8 H 0.115827 9 H 0.122803 10 H 0.146540 11 H 0.146378 12 H 0.122805 13 H 0.146539 14 H 0.146377 15 C 0.199154 16 C 0.074773 17 C 0.074775 18 H 0.140561 19 H 0.168163 20 H 0.168164 21 H 0.150527 22 O -0.473958 23 O -0.473957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005172 2 C 0.005173 3 C -0.026667 4 C 0.007391 5 C 0.007394 6 C -0.026667 15 C 0.490243 16 C 0.242936 17 C 0.242939 22 O -0.473958 23 O -0.473957 Electronic spatial extent (au): = 1462.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= 0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0002 XXZ= 2.3227 XZZ= 4.2931 YZZ= -0.0001 YYZ= -4.6296 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3608 YYYY= -454.0212 ZZZZ= -400.8055 XXXY= 0.0000 XXXZ= 25.2430 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0003 XXYY= -270.3085 XXZZ= -230.4607 YYZZ= -137.0168 XXYZ= -0.0003 YYXZ= 2.4750 ZZXY= 0.0002 N-N= 6.505327118713D+02 E-N=-2.466033983088D+03 KE= 4.958567272325D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756569 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142767 28 O -0.441051 1.573992 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719195 32 O -0.384146 1.292269 33 O -0.373286 1.574909 34 O -0.355257 2.366921 35 O -0.348815 1.413638 36 O -0.328581 1.796847 37 O -0.319424 1.470110 38 O -0.317078 1.391306 39 O -0.286259 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479528 43 V 0.010187 1.673707 44 V 0.083784 0.940029 45 V 0.112324 0.984452 46 V 0.119131 1.770391 47 V 0.122473 1.842702 48 V 0.123160 1.000009 49 V 0.135170 1.073442 50 V 0.144245 1.535423 51 V 0.145259 1.041205 52 V 0.163940 1.653319 53 V 0.171443 1.388436 54 V 0.177647 1.367761 55 V 0.192699 1.270980 56 V 0.197769 2.353251 57 V 0.203002 1.219673 58 V 0.228869 1.314635 59 V 0.236120 1.143556 60 V 0.242717 1.412507 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752220 65 V 0.370135 2.525705 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842653 69 V 0.491398 1.616000 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522660 73 V 0.547873 1.755779 74 V 0.548669 2.108154 75 V 0.568904 2.371507 76 V 0.579347 2.171883 77 V 0.607436 2.323843 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358891 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399496 84 V 0.722927 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579601 87 V 0.775360 2.174405 88 V 0.795752 2.393726 89 V 0.798774 2.614824 90 V 0.810696 2.533183 91 V 0.828476 2.500806 92 V 0.842088 2.285702 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597124 96 V 0.884454 2.489092 97 V 0.885198 2.710965 98 V 0.887090 2.868357 99 V 0.898055 2.577259 100 V 0.913838 2.700584 101 V 0.937169 2.656016 102 V 0.940299 2.589384 103 V 0.951231 2.714961 104 V 1.007936 2.256277 105 V 1.014394 2.336096 106 V 1.022961 2.836237 107 V 1.027238 2.465146 108 V 1.092084 3.076105 109 V 1.099201 2.654243 110 V 1.114147 2.823438 111 V 1.149210 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470871 114 V 1.204049 2.548118 115 V 1.251270 2.394748 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851779 119 V 1.398334 2.557569 120 V 1.427080 2.655349 121 V 1.432160 2.569733 122 V 1.438590 2.643684 123 V 1.475740 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847523 130 V 1.723417 2.956246 131 V 1.758456 2.890049 132 V 1.770893 3.084045 133 V 1.794192 3.089686 134 V 1.860013 3.080351 135 V 1.877775 3.223075 136 V 1.885340 3.369063 137 V 1.908418 3.243894 138 V 1.935610 3.247699 139 V 1.958246 3.419517 140 V 1.976516 3.549590 141 V 1.978375 3.699048 142 V 1.981021 3.551940 143 V 2.000540 3.502523 144 V 2.019371 3.666305 145 V 2.041581 3.521368 146 V 2.088895 3.490921 147 V 2.120235 3.689743 148 V 2.140819 3.517844 149 V 2.160228 3.640705 150 V 2.230106 3.505943 151 V 2.254876 3.549622 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680048 155 V 2.309598 3.817647 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844978 159 V 2.434366 3.875128 160 V 2.448093 3.771410 161 V 2.451439 3.854166 162 V 2.484078 3.927511 163 V 2.522270 3.909308 164 V 2.545385 4.007286 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645179 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304457 170 V 2.694418 4.369072 171 V 2.736156 4.291621 172 V 2.765937 4.303073 173 V 2.803888 4.577623 174 V 2.866864 4.485896 175 V 2.879939 4.651899 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838745 179 V 4.006241 10.862526 180 V 4.105767 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394699 183 V 4.268091 10.250124 184 V 4.362063 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367745 188 V 4.649655 10.705343 189 V 4.874515 11.552585 Total kinetic energy from orbitals= 4.958567272325D+02 1\1\GINC-CX1-133-1-19\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\25-Jan-2 018\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Exo Excercise 2 TS 631G\\0, 1\C,-2.1181155491,0.7053030462,-0.6564804308\C,-2.1186959422,-0.702451 213,-0.6577711497\C,-1.1766995751,-1.3642026903,0.1151440704\C,-0.7297 162658,-0.780163224,1.4397914704\C,-0.729107695,0.7780136461,1.4412282 786\C,-1.1755677528,1.3648539886,0.1176407238\H,-2.6834452064,1.246741 9505,-1.4125499733\H,-2.6844723694,-1.2420370703,-1.4148304188\H,-1.07 48812444,-2.444329489,0.0200976061\H,0.2530663634,-1.1852402199,1.7048 801903\H,-1.4184093957,1.1403907086,2.2165334239\H,-1.0728597733,2.445 0701979,0.0245901985\H,0.2539747147,1.181829707,1.7071301384\H,-1.4192 435735,-1.1434337895,2.2144769781\C,2.4315301035,-0.0013074986,0.33498 67929\C,0.7401315611,0.6952006111,-0.9975522614\C,0.7395829335,-0.6940 171467,-0.9988383906\H,2.2641200623,-0.002251346,1.4208236462\H,0.4605 192619,1.346056834,-1.8091652647\H,0.4594342123,-1.3431601727,-1.81163 75501\H,3.5082649698,-0.0015330274,0.119930427\O,1.8235891156,1.147396 1646,-0.2480142332\O,1.8226870447,-1.1484509673,-0.2501512721\\Version =ES64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=8.376e-09\RMSF=1.339e- 06\Dipole=0.1111973,0.0000515,-0.1023739\Quadrupole=-1.0470446,-1.3272 639,2.3743085,-0.0019521,2.0472585,-0.0042465\PG=C01 [X(C9H12O2)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 55 minutes 39.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 25 21:56:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----------------------- Exo Excercise 2 TS 631G ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1181155491,0.7053030462,-0.6564804308 C,0,-2.1186959422,-0.702451213,-0.6577711497 C,0,-1.1766995751,-1.3642026903,0.1151440704 C,0,-0.7297162658,-0.780163224,1.4397914704 C,0,-0.729107695,0.7780136461,1.4412282786 C,0,-1.1755677528,1.3648539886,0.1176407238 H,0,-2.6834452064,1.2467419505,-1.4125499733 H,0,-2.6844723694,-1.2420370703,-1.4148304188 H,0,-1.0748812444,-2.444329489,0.0200976061 H,0,0.2530663634,-1.1852402199,1.7048801903 H,0,-1.4184093957,1.1403907086,2.2165334239 H,0,-1.0728597733,2.4450701979,0.0245901985 H,0,0.2539747147,1.181829707,1.7071301384 H,0,-1.4192435735,-1.1434337895,2.2144769781 C,0,2.4315301035,-0.0013074986,0.3349867929 C,0,0.7401315611,0.6952006111,-0.9975522614 C,0,0.7395829335,-0.6940171467,-0.9988383906 H,0,2.2641200623,-0.002251346,1.4208236462 H,0,0.4605192619,1.346056834,-1.8091652647 H,0,0.4594342123,-1.3431601727,-1.8116375501 H,0,3.5082649698,-0.0015330274,0.119930427 O,0,1.8235891156,1.1473961646,-0.2480142332 O,0,1.8226870447,-1.1484509673,-0.2501512721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3156 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3504 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3505 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4539 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4541 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2858 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2514 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2219 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9698 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5329 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7207 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6534 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7304 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4918 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6861 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.6648 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2794 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.669 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7308 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2793 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6646 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6849 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4925 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6694 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2504 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2222 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9709 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5325 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7227 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6525 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 123.5184 calculate D2E/DX2 analytically ! ! A32 A(5,13,18) 123.5158 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8871 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7874 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.391 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8167 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4748 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 106.8862 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1117 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9928 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2782 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8159 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4737 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 106.8871 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1125 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9926 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2783 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 60.4685 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.4923 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4933 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8832 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8833 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1618 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1621 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.431 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6777 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.2497 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4796 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5884 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.8396 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4291 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.677 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2487 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.481 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5871 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 100.8411 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6105 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -157.5618 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 88.0083 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.578 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 47.6267 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -66.8031 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 70.028 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -54.9233 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -169.3532 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5224 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.977 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 173.0771 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.9021 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 166.5985 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 51.6526 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.4053 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 49.9059 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -65.04 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0028 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6981 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7616 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 123.7549 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -116.5442 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -0.0039 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -119.7051 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -0.0042 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 116.5361 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) 101.4872 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) -24.0792 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -142.7914 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6152 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5757 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -70.0257 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0029 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8062 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 169.3562 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5671 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6239 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 54.9261 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 24.0842 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -101.483 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 142.7964 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -56.5227 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 71.9764 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) -173.0776 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.9014 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -166.5995 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) -51.6535 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4061 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -49.9069 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) 65.0391 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,13) 26.034 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,15) -72.6313 calculate D2E/DX2 analytically ! ! D70 D(5,13,18,10) -26.0361 calculate D2E/DX2 analytically ! ! D71 D(5,13,18,15) 72.6275 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.6622 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.6617 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) 90.3177 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) 27.6416 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) -27.6425 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) -90.3185 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -110.4392 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 128.3771 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 9.0571 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 110.4389 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -128.3776 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -9.0574 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 101.1733 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,23) -115.1477 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.1751 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0018 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 143.6771 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,3) 115.1472 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -143.6795 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0005 calculate D2E/DX2 analytically ! ! D93 D(6,16,22,15) 109.4458 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -5.6565 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -154.4459 calculate D2E/DX2 analytically ! ! D96 D(3,17,23,15) -109.4444 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 5.6573 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 154.4481 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118116 0.705303 -0.656480 2 6 0 -2.118696 -0.702451 -0.657771 3 6 0 -1.176700 -1.364203 0.115144 4 6 0 -0.729716 -0.780163 1.439791 5 6 0 -0.729108 0.778014 1.441228 6 6 0 -1.175568 1.364854 0.117641 7 1 0 -2.683445 1.246742 -1.412550 8 1 0 -2.684472 -1.242037 -1.414830 9 1 0 -1.074881 -2.444329 0.020098 10 1 0 0.253066 -1.185240 1.704880 11 1 0 -1.418409 1.140391 2.216533 12 1 0 -1.072860 2.445070 0.024590 13 1 0 0.253975 1.181830 1.707130 14 1 0 -1.419244 -1.143434 2.214477 15 6 0 2.431530 -0.001307 0.334987 16 6 0 0.740132 0.695201 -0.997552 17 6 0 0.739583 -0.694017 -0.998838 18 1 0 2.264120 -0.002251 1.420824 19 1 0 0.460519 1.346057 -1.809165 20 1 0 0.459434 -1.343160 -1.811638 21 1 0 3.508265 -0.001533 0.119930 22 8 0 1.823589 1.147396 -0.248014 23 8 0 1.822687 -1.148451 -0.250151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386604 0.000000 4 C 2.920380 2.516957 1.515119 0.000000 5 C 2.516945 2.920365 2.558892 1.558178 0.000000 6 C 1.386603 2.400938 2.729058 2.558899 1.515121 7 H 1.088299 2.165176 3.379521 4.007649 3.490443 8 H 2.165176 1.088299 2.151540 3.490453 4.007634 9 H 3.386190 2.140840 1.089071 2.214525 3.538738 10 H 3.843525 3.382375 2.145581 1.095546 2.211005 11 H 2.988829 3.485412 3.278300 2.183152 1.098887 12 H 2.140842 3.386190 3.811764 3.538739 2.214522 13 H 3.382387 3.843545 3.326188 2.211003 1.095547 14 H 3.485491 2.988898 2.124798 1.098886 2.183154 15 C 4.709733 4.709748 3.863306 3.438123 3.438131 16 C 2.878543 3.200278 3.025471 3.205900 2.848363 17 C 3.200273 2.878568 2.315652 2.848364 3.205909 18 H 4.901001 4.901011 3.924150 3.093309 3.093322 19 H 2.896309 3.489190 3.705261 4.061181 3.507555 20 H 3.489176 2.896320 2.527818 3.507540 4.061175 21 H 5.723512 5.723530 4.879117 4.506527 4.506534 22 O 3.987396 4.373951 3.929599 3.617118 3.083220 23 O 4.373949 3.987426 3.029242 3.083230 3.617138 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379518 2.488780 0.000000 9 H 3.811762 4.273636 2.468868 0.000000 10 H 3.326155 4.925039 4.285435 2.487417 0.000000 11 H 2.124784 3.844720 4.523901 4.218123 2.909326 12 H 1.089070 2.468876 4.273639 4.889402 4.214334 13 H 2.145592 4.285447 4.925062 4.214376 2.367071 14 H 3.278354 4.523988 3.844789 2.574144 1.748730 15 C 3.863262 5.547476 5.547500 4.285141 2.832668 16 C 2.315598 3.492463 3.956630 3.766501 3.328127 17 C 3.025438 3.956618 3.492496 2.719210 2.790715 18 H 3.924120 5.836642 5.836657 4.367460 2.350423 19 H 2.527789 3.170438 4.092029 4.480032 4.335783 20 H 3.705224 4.092011 3.170462 2.630960 3.526106 21 H 4.879068 6.499535 6.499564 5.194463 3.809140 22 O 3.029180 4.656111 5.233877 4.623149 3.423672 23 O 3.929568 5.233865 4.656149 3.185630 2.507431 11 12 13 14 15 11 H 0.000000 12 H 2.574142 0.000000 13 H 1.748736 2.487410 0.000000 14 H 2.283826 4.218169 2.909280 0.000000 15 C 4.434606 4.285074 2.832726 4.434568 0.000000 16 C 3.897158 2.719146 2.790782 4.284928 2.263098 17 C 4.284927 3.766460 3.328195 3.897166 2.263100 18 H 3.936980 4.367412 2.350469 3.936921 1.098667 19 H 4.447350 2.630920 3.526183 5.091244 3.208997 20 H 5.091216 4.479994 4.335841 4.447350 3.209007 21 H 5.474656 5.194387 3.809194 5.474614 1.098001 22 O 4.072419 3.185543 2.507482 4.672015 1.424431 23 O 4.672048 4.623102 3.423743 4.072411 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942367 2.942366 0.000000 19 H 1.077271 2.212783 3.937479 0.000000 20 H 2.212790 1.077271 3.937478 2.689218 0.000000 21 H 3.065415 3.065416 1.800061 3.850476 3.850492 22 O 1.392899 2.264864 2.073831 2.081975 3.241714 23 O 2.264859 1.392895 2.073836 3.241696 2.081972 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072089 2.295848 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109633 0.703902 -0.726672 2 6 0 -2.109657 -0.703853 -0.726687 3 6 0 -1.194075 -1.364531 0.078225 4 6 0 -0.792321 -0.779114 1.416682 5 6 0 -0.792329 0.779064 1.416706 6 6 0 -1.194023 1.364527 0.078249 7 1 0 -2.649289 1.244432 -1.501910 8 1 0 -2.649332 -1.244349 -1.501936 9 1 0 -1.088709 -2.444703 -0.012333 10 1 0 0.181091 -1.183562 1.715201 11 1 0 -1.507567 1.141871 2.167943 12 1 0 -1.088623 2.444699 -0.012271 13 1 0 0.181060 1.183510 1.715304 14 1 0 -1.507499 -1.141954 2.167960 15 6 0 2.404169 -0.000010 0.418613 16 6 0 0.758510 0.694621 -0.970958 17 6 0 0.758512 -0.694598 -0.970985 18 1 0 2.200163 -0.000036 1.498174 19 1 0 0.506245 1.344630 -1.792154 20 1 0 0.506225 -1.344588 -1.792189 21 1 0 3.487556 -0.000005 0.240064 22 8 0 1.815856 1.147924 -0.185653 23 8 0 1.815864 -1.147924 -0.185709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100727 1.0127359 0.9486740 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986629469734 1.330182346193 -1.373211640288 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986629469734 1.330182346193 -1.373211640288 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986629469734 1.330182346193 -1.373211640288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986629469734 1.330182346193 -1.373211640288 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986673394064 -1.330089009704 -1.373240224145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986673394064 -1.330089009704 -1.373240224145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986673394064 -1.330089009704 -1.373240224145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986673394064 -1.330089009704 -1.373240224145 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256474071233 -2.578589269731 0.147824228365 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256474071233 -2.578589269731 0.147824228365 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256474071233 -2.578589269731 0.147824228365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256474071233 -2.578589269731 0.147824228365 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497269048673 -1.472311540665 2.677141738373 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.497269048673 -1.472311540665 2.677141738373 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.497269048673 -1.472311540665 2.677141738373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497269048673 -1.472311540665 2.677141738373 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.497284862764 1.472217486572 2.677186650183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.497284862764 1.472217486572 2.677186650183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.497284862764 1.472217486572 2.677186650183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.497284862764 1.472217486572 2.677186650183 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256375954070 2.578583055024 0.147869642262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.256375954070 2.578583055024 0.147869642262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.256375954070 2.578583055024 0.147869642262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256375954070 2.578583055024 0.147869642262 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.006431213807 2.351635224469 -2.838199451783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.006431213807 2.351635224469 -2.838199451783 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.006511002066 -2.351477904139 -2.838247361585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.006511002066 -2.351477904139 -2.838247361585 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057361840723 -4.619818878455 -0.023306417149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.057361840723 -4.619818878455 -0.023306417149 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.342211890812 -2.236607186605 3.241260009525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.342211890812 -2.236607186605 3.241260009525 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.848889600678 2.157823882334 4.096818697762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.848889600678 2.157823882334 4.096818697762 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057199221503 4.619812171873 -0.023188498706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057199221503 4.619812171873 -0.023188498706 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342153079405 2.236509057983 3.241454222016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342153079405 2.236509057983 3.241454222016 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848760406451 -2.157980990174 4.096850027361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848760406451 -2.157980990174 4.096850027361 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543220349936 -0.000019011779 0.791064635041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543220349936 -0.000019011779 0.791064635041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543220349936 -0.000019011779 0.791064635041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543220349936 -0.000019011779 0.791064635041 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433376192888 1.312642906143 -1.834844707282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433376192888 1.312642906143 -1.834844707282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433376192888 1.312642906143 -1.834844707282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433376192888 1.312642906143 -1.834844707282 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433379199318 -1.312599524185 -1.834894804554 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.433379199318 -1.312599524185 -1.834894804554 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.433379199318 -1.312599524185 -1.834894804554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433379199318 -1.312599524185 -1.834894804554 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.157705725791 -0.000067264974 2.831137925992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.157705725791 -0.000067264974 2.831137925992 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956665016599 2.540982779413 -3.386680109264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956665016599 2.540982779413 -3.386680109264 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956626234415 -2.540903435656 -3.386745741631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956626234415 -2.540903435656 -3.386745741631 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590524960565 -0.000009102552 0.453654555461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.590524960565 -0.000009102552 0.453654555461 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431471097114 2.169262081329 -0.350834147043 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431471097114 2.169262081329 -0.350834147043 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431471097114 2.169262081329 -0.350834147043 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431471097114 2.169262081329 -0.350834147043 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431485493889 -2.169262453919 -0.350938473672 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431485493889 -2.169262453919 -0.350938473672 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431485493889 -2.169262453919 -0.350938473672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431485493889 -2.169262453919 -0.350938473672 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327118713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.74D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 2 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00100 -0.00061 0.00019 0.00040 0.00110 7 3PX 0.00040 -0.00023 0.00024 -0.00002 0.00054 8 3PY -0.00025 -0.00008 -0.00025 0.00017 -0.00035 9 3PZ 0.00027 -0.00009 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00111 -0.00038 0.00019 0.00041 -0.00110 22 3PX -0.00044 -0.00013 0.00024 -0.00002 -0.00054 23 3PY -0.00023 0.00013 0.00025 -0.00017 -0.00035 24 3PZ -0.00028 -0.00003 0.00019 -0.00007 -0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00003 0.00003 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00109 0.00035 -0.00079 0.00148 0.00369 37 3PX 0.00000 -0.00013 -0.00019 0.00090 0.00076 38 3PY 0.00048 0.00009 -0.00067 0.00036 0.00137 39 3PZ -0.00001 -0.00024 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00002 -0.00005 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 0.00000 -0.00006 -0.00013 -0.00015 49 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 50 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 51 3S -0.00033 0.00037 0.00051 -0.00023 0.00029 52 3PX 0.00005 0.00011 0.00002 0.00054 0.00141 53 3PY -0.00019 -0.00006 -0.00001 0.00019 0.00084 54 3PZ 0.00046 0.00003 -0.00041 -0.00027 -0.00056 55 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 59 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 60 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 63 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 64 2PY 0.00001 0.00001 0.00004 0.00004 0.00001 65 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 66 3S 0.00040 0.00029 0.00051 -0.00023 -0.00029 67 3PX -0.00003 0.00012 0.00002 0.00054 -0.00141 68 3PY -0.00017 0.00010 0.00001 -0.00019 0.00084 69 3PZ -0.00044 0.00013 -0.00041 -0.00027 0.00056 70 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 74 4XZ 0.00003 -0.00002 0.00003 0.00001 -0.00003 75 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 76 6 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 77 2S 0.00012 -0.00009 0.00012 -0.00041 0.00085 78 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00099 0.00059 -0.00079 0.00148 -0.00369 82 3PX -0.00003 -0.00013 -0.00019 0.00090 -0.00076 83 3PY 0.00045 -0.00020 0.00067 -0.00037 0.00137 84 3PZ -0.00004 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 89 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 90 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 92 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00010 0.00002 0.00012 -0.00020 -0.00028 95 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 96 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 97 10 H 1S 0.00009 0.00003 -0.00007 -0.00004 -0.00018 98 2S -0.00034 -0.00029 0.00010 -0.00027 -0.00023 99 11 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 100 2S 0.00012 -0.00005 0.00012 0.00049 -0.00082 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00008 0.00005 -0.00007 -0.00004 0.00018 104 2S 0.00027 -0.00035 0.00010 -0.00027 0.00023 105 14 H 1S -0.00003 -0.00002 0.00001 0.00005 0.00013 106 2S -0.00012 -0.00002 0.00012 0.00049 0.00083 107 15 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 108 2S 0.00004 0.00035 0.04864 -0.00058 0.00000 109 2PX -0.00002 -0.00016 -0.00077 -0.00008 0.00000 110 2PY -0.00042 0.00005 0.00000 0.00000 0.00008 111 2PZ -0.00002 -0.00021 -0.00067 -0.00010 0.00000 112 3S -0.00032 -0.00284 -0.01350 0.00274 0.00000 113 3PX 0.00005 0.00042 0.00060 -0.00136 0.00000 114 3PY 0.00113 -0.00013 0.00000 0.00000 0.00025 115 3PZ 0.00006 0.00058 -0.00001 -0.00099 0.00000 116 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00004 0.00039 -0.00875 0.00003 0.00000 118 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 119 4XY 0.00013 -0.00001 0.00000 0.00000 0.00002 120 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 121 4YZ 0.00016 -0.00002 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00000 -0.00012 0.70258 -0.70182 123 2S -0.00014 0.00028 -0.00038 0.03463 -0.03558 124 2PX -0.00020 0.00018 0.00006 0.00041 -0.00036 125 2PY -0.00008 0.00013 0.00014 0.00024 0.00010 126 2PZ -0.00015 0.00014 0.00002 0.00060 -0.00067 127 3S 0.00161 -0.00158 0.00089 -0.00717 0.01899 128 3PX 0.00095 -0.00056 0.00066 0.00005 0.00024 129 3PY 0.00036 -0.00053 -0.00057 -0.00047 -0.00480 130 3PZ 0.00087 -0.00041 0.00080 -0.00080 0.00264 131 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 132 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 133 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 134 4XY -0.00003 0.00007 -0.00004 0.00009 0.00002 135 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 136 4YZ -0.00002 0.00007 0.00000 -0.00007 0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.70148 0.70292 138 2S 0.00020 0.00024 -0.00038 0.03457 0.03563 139 2PX 0.00023 0.00013 0.00006 0.00041 0.00036 140 2PY -0.00010 -0.00011 -0.00014 -0.00024 0.00010 141 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 142 3S -0.00192 -0.00119 0.00089 -0.00714 -0.01900 143 3PX -0.00105 -0.00034 0.00066 0.00005 -0.00024 144 3PY 0.00047 0.00044 0.00057 0.00048 -0.00480 145 3PZ -0.00094 -0.00021 0.00080 -0.00080 -0.00265 146 4XX 0.00011 0.00005 0.00007 -0.00639 -0.00612 147 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 148 4ZZ 0.00007 0.00001 -0.00003 -0.00634 -0.00605 149 4XY -0.00005 -0.00007 0.00004 -0.00009 0.00002 150 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 151 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 152 18 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00017 0.00276 -0.00005 0.00000 154 19 H 1S -0.00003 0.00012 0.00006 -0.00026 0.00012 155 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 156 20 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 157 2S -0.00005 0.00011 0.00039 0.00139 0.00070 158 21 H 1S 0.00002 0.00018 -0.00018 -0.00007 0.00000 159 2S 0.00001 0.00013 0.00240 0.00015 0.00000 160 22 O 1S -0.61959 0.77561 -0.00007 -0.00003 0.00014 161 2S -0.01601 0.02015 0.00001 0.00009 0.00035 162 2PX 0.00016 -0.00020 -0.00009 0.00008 -0.00006 163 2PY 0.00057 -0.00067 0.00000 -0.00004 -0.00003 164 2PZ 0.00007 -0.00006 -0.00006 0.00006 -0.00002 165 3S -0.00839 0.01019 0.00114 0.00001 -0.00352 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4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31783 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30934 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52121 167 3PY 0.55960 168 3PZ 0.56880 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93696 178 2PY 0.96357 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52121 182 3PY 0.55960 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906237 0.509926 -0.043944 -0.031231 -0.023518 0.553418 2 C 0.509926 4.906220 0.553426 -0.023519 -0.031230 -0.043943 3 C -0.043944 0.553426 4.999262 0.374478 -0.033024 -0.022711 4 C -0.031231 -0.023519 0.374478 5.060584 0.333678 -0.033023 5 C -0.023518 -0.031230 -0.033024 0.333678 5.060583 0.374476 6 C 0.553418 -0.043943 -0.022711 -0.033023 0.374476 4.999272 7 H 0.367131 -0.051751 0.006077 -0.000156 0.005698 -0.052128 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003493 -0.033817 0.352746 -0.027674 0.001388 11 H -0.005864 0.001688 0.002384 -0.034060 0.375820 -0.039435 12 H -0.042416 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003493 0.001074 0.001389 -0.027675 0.352747 -0.033815 14 H 0.001688 -0.005862 -0.039434 0.375820 -0.034061 0.002384 15 C -0.000126 -0.000126 0.000261 -0.000447 -0.000447 0.000261 16 C -0.016897 -0.022833 -0.006324 -0.014420 -0.004121 0.109657 17 C -0.022835 -0.016892 0.109652 -0.004118 -0.014421 -0.006324 18 H -0.000062 -0.000062 0.000714 0.000523 0.000522 0.000714 19 H -0.004214 0.002106 0.001041 0.000286 0.000461 -0.018628 20 H 0.002106 -0.004214 -0.018626 0.000461 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000580 0.000474 -0.000388 0.000320 -0.004498 -0.010797 23 O 0.000474 0.000580 -0.010796 -0.004499 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 -0.005864 -0.042416 2 C -0.051751 0.367130 -0.042416 0.003493 0.001688 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033817 0.002384 0.000137 4 C -0.000156 0.005698 -0.051200 0.352746 -0.034060 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.375820 -0.051200 6 C -0.052128 0.006077 0.000137 0.001388 -0.039435 0.361913 7 H 0.624220 -0.007408 -0.000145 0.000017 -0.000050 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000199 -0.000001 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000666 -0.000112 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605945 0.004405 -0.000156 11 H -0.000050 -0.000001 -0.000112 0.004405 0.602095 -0.000656 12 H -0.007995 -0.000145 -0.000004 -0.000156 -0.000656 0.613633 13 H -0.000199 0.000017 -0.000156 -0.012411 -0.042568 -0.000666 14 H -0.000001 -0.000050 -0.000657 -0.042570 -0.012447 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000292 -0.000014 -0.000038 16 C 0.000631 -0.000074 0.001099 0.000553 0.002064 -0.008902 17 C -0.000074 0.000631 -0.008901 -0.010509 0.000341 0.001100 18 H 0.000000 0.000000 0.000009 -0.001804 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 -0.000050 -0.000059 -0.000380 20 H 0.000020 0.000298 -0.000380 0.000522 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 0.000259 -0.000002 0.000000 22 O -0.000014 0.000001 -0.000011 0.000124 0.000029 0.000523 23 O 0.000001 -0.000014 0.000523 0.013081 -0.000028 -0.000011 13 14 15 16 17 18 1 C 0.003493 0.001688 -0.000126 -0.016897 -0.022835 -0.000062 2 C 0.001074 -0.005862 -0.000126 -0.022833 -0.016892 -0.000062 3 C 0.001389 -0.039434 0.000261 -0.006324 0.109652 0.000714 4 C -0.027675 0.375820 -0.000447 -0.014420 -0.004118 0.000523 5 C 0.352747 -0.034061 -0.000447 -0.004121 -0.014421 0.000522 6 C -0.033815 0.002384 0.000261 0.109657 -0.006324 0.000714 7 H -0.000199 -0.000001 0.000000 0.000631 -0.000074 0.000000 8 H 0.000017 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000156 -0.000657 -0.000038 0.001099 -0.008901 0.000009 10 H -0.012411 -0.042570 -0.000292 0.000553 -0.010509 -0.001804 11 H -0.042568 -0.012447 -0.000014 0.002064 0.000341 0.000088 12 H -0.000666 -0.000112 -0.000038 -0.008902 0.001100 0.000009 13 H 0.605941 0.004405 -0.000292 -0.010507 0.000553 -0.001803 14 H 0.004405 0.602096 -0.000014 0.000341 0.002064 0.000088 15 C -0.000292 -0.000014 4.669056 -0.058176 -0.058175 0.360626 16 C -0.010507 0.000341 -0.058176 4.923721 0.490226 0.004887 17 C 0.000553 0.002064 -0.058175 0.490226 4.923714 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665517 19 H 0.000522 0.000003 0.005649 0.381030 -0.042179 -0.000394 20 H -0.000050 -0.000059 0.005649 -0.042178 0.381029 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.013079 -0.000028 0.255655 0.230645 -0.039175 -0.050938 23 O 0.000124 0.000029 0.255654 -0.039176 0.230648 -0.050937 19 20 21 22 23 1 C -0.004214 0.002106 0.000006 0.000580 0.000474 2 C 0.002106 -0.004214 0.000006 0.000474 0.000580 3 C 0.001041 -0.018626 -0.000074 -0.000388 -0.010796 4 C 0.000286 0.000461 0.000065 0.000320 -0.004499 5 C 0.000461 0.000286 0.000065 -0.004498 0.000320 6 C -0.018628 0.001041 -0.000074 -0.010797 -0.000388 7 H 0.000298 0.000020 0.000000 -0.000014 0.000001 8 H 0.000020 0.000298 0.000000 0.000001 -0.000014 9 H -0.000034 -0.000380 0.000000 -0.000011 0.000523 10 H -0.000050 0.000522 0.000259 0.000124 0.013081 11 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 12 H -0.000380 -0.000034 0.000000 0.000523 -0.000011 13 H 0.000522 -0.000050 0.000259 0.013079 0.000124 14 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255655 0.255654 16 C 0.381030 -0.042178 0.003982 0.230645 -0.039176 17 C -0.042179 0.381029 0.003982 -0.039175 0.230648 18 H -0.000394 -0.000394 -0.072755 -0.050938 -0.050937 19 H 0.540700 -0.000191 0.000081 -0.036733 0.002500 20 H -0.000191 0.540697 0.000081 0.002500 -0.036733 21 H 0.000081 0.000081 0.618323 -0.035476 -0.035476 22 O -0.036733 0.002500 -0.035476 8.190568 -0.042485 23 O 0.002500 -0.036733 -0.035476 -0.042485 8.190563 Mulliken charges: 1 1 C -0.110652 2 C -0.110653 3 C -0.149470 4 C -0.285526 5 C -0.285523 6 C -0.149473 7 H 0.115826 8 H 0.115827 9 H 0.122803 10 H 0.146540 11 H 0.146378 12 H 0.122805 13 H 0.146538 14 H 0.146377 15 C 0.199154 16 C 0.074771 17 C 0.074776 18 H 0.140561 19 H 0.168164 20 H 0.168164 21 H 0.150527 22 O -0.473958 23 O -0.473957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026666 4 C 0.007391 5 C 0.007394 6 C -0.026668 15 C 0.490243 16 C 0.242934 17 C 0.242940 22 O -0.473958 23 O -0.473957 APT charges: 1 1 C -0.099200 2 C -0.099176 3 C 0.123506 4 C 0.068941 5 C 0.068941 6 C 0.123521 7 H 0.001911 8 H 0.001911 9 H -0.027092 10 H -0.021293 11 H -0.041894 12 H -0.027090 13 H -0.021293 14 H -0.041895 15 C 0.788459 16 C 0.345728 17 C 0.345744 18 H -0.070692 19 H 0.008165 20 H 0.008166 21 H -0.078371 22 O -0.678489 23 O -0.678507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097289 2 C -0.097265 3 C 0.096414 4 C 0.005754 5 C 0.005753 6 C 0.096431 15 C 0.639396 16 C 0.353893 17 C 0.353910 22 O -0.678489 23 O -0.678507 Electronic spatial extent (au): = 1462.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= 0.0002 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0002 XXZ= 2.3227 XZZ= 4.2930 YZZ= -0.0001 YYZ= -4.6296 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3606 YYYY= -454.0213 ZZZZ= -400.8056 XXXY= 0.0000 XXXZ= 25.2430 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= -1.4207 ZZZY= 0.0003 XXYY= -270.3085 XXZZ= -230.4608 YYZZ= -137.0168 XXYZ= -0.0003 YYXZ= 2.4750 ZZXY= 0.0002 N-N= 6.505327118713D+02 E-N=-2.466033981839D+03 KE= 4.958567254972D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186434 15.890009 7 O -10.186413 15.884505 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107170 2.296511 13 O -1.013196 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756570 20 O -0.603988 1.457178 21 O -0.584675 1.408521 22 O -0.532373 1.336098 23 O -0.511536 1.178835 24 O -0.494177 0.996015 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142774 28 O -0.441051 1.573985 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719202 32 O -0.384146 1.292263 33 O -0.373286 1.574911 34 O -0.355257 2.366921 35 O -0.348815 1.413639 36 O -0.328581 1.796848 37 O -0.319423 1.470108 38 O -0.317078 1.391306 39 O -0.286258 1.368464 40 O -0.198004 1.279519 41 O -0.185596 1.798746 42 V -0.006986 1.479528 43 V 0.010187 1.673708 44 V 0.083784 0.940029 45 V 0.112324 0.984453 46 V 0.119131 1.770393 47 V 0.122473 1.842700 48 V 0.123160 1.000009 49 V 0.135170 1.073442 50 V 0.144245 1.535425 51 V 0.145259 1.041205 52 V 0.163940 1.653317 53 V 0.171443 1.388436 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197769 2.353251 57 V 0.203002 1.219672 58 V 0.228869 1.314635 59 V 0.236120 1.143556 60 V 0.242718 1.412506 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479593 64 V 0.326618 1.752220 65 V 0.370135 2.525705 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491399 1.616001 70 V 0.508302 2.036335 71 V 0.523168 2.095562 72 V 0.546530 2.522660 73 V 0.547873 1.755778 74 V 0.548669 2.108154 75 V 0.568904 2.371508 76 V 0.579347 2.171882 77 V 0.607436 2.323843 78 V 0.613355 1.950979 79 V 0.618228 1.942451 80 V 0.636306 2.358891 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399496 84 V 0.722927 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579601 87 V 0.775360 2.174405 88 V 0.795752 2.393726 89 V 0.798774 2.614824 90 V 0.810696 2.533183 91 V 0.828476 2.500806 92 V 0.842088 2.285702 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597123 96 V 0.884454 2.489094 97 V 0.885198 2.710963 98 V 0.887090 2.868360 99 V 0.898055 2.577259 100 V 0.913838 2.700584 101 V 0.937169 2.656016 102 V 0.940299 2.589384 103 V 0.951231 2.714961 104 V 1.007936 2.256277 105 V 1.014394 2.336096 106 V 1.022961 2.836238 107 V 1.027238 2.465145 108 V 1.092084 3.076105 109 V 1.099201 2.654245 110 V 1.114147 2.823437 111 V 1.149211 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470871 114 V 1.204049 2.548118 115 V 1.251270 2.394748 116 V 1.264398 2.522636 117 V 1.367270 2.620174 118 V 1.370441 2.851780 119 V 1.398334 2.557569 120 V 1.427080 2.655348 121 V 1.432160 2.569733 122 V 1.438590 2.643684 123 V 1.475740 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867818 129 V 1.720437 2.847523 130 V 1.723417 2.956247 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080351 135 V 1.877775 3.223075 136 V 1.885340 3.369063 137 V 1.908418 3.243894 138 V 1.935610 3.247699 139 V 1.958246 3.419518 140 V 1.976516 3.549591 141 V 1.978375 3.699055 142 V 1.981021 3.551933 143 V 2.000540 3.502522 144 V 2.019371 3.666305 145 V 2.041581 3.521368 146 V 2.088895 3.490920 147 V 2.120235 3.689743 148 V 2.140819 3.517844 149 V 2.160228 3.640705 150 V 2.230106 3.505943 151 V 2.254876 3.549622 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680050 155 V 2.309598 3.817645 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844978 159 V 2.434366 3.875127 160 V 2.448093 3.771409 161 V 2.451439 3.854167 162 V 2.484078 3.927511 163 V 2.522270 3.909307 164 V 2.545385 4.007286 165 V 2.598902 4.362551 166 V 2.627405 4.427867 167 V 2.645179 4.262195 168 V 2.675689 4.223214 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765937 4.303073 173 V 2.803888 4.577623 174 V 2.866864 4.485896 175 V 2.879939 4.651899 176 V 2.944567 4.768118 177 V 3.105772 4.916571 178 V 3.131194 4.838745 179 V 4.006241 10.862527 180 V 4.105767 10.794570 181 V 4.127666 10.147708 182 V 4.252017 10.394699 183 V 4.268091 10.250124 184 V 4.362062 10.479351 185 V 4.370177 10.258836 186 V 4.448571 10.340540 187 V 4.489348 10.367745 188 V 4.649655 10.705343 189 V 4.874515 11.552585 Total kinetic energy from orbitals= 4.958567254972D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 -0.001 180.117 8.212 0.000 127.239 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 --- -528.8152 -6.6091 -0.0011 -0.0009 0.0003 1.2659 Low frequencies --- 12.4741 98.5168 123.2221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6109587 5.1133955 9.0152048 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 -- -528.8151 98.5120 123.2185 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 10 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 14 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1326 173.0461 200.0788 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 23 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2506 278.3649 369.6536 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 11 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8321 539.4775 592.9182 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 2 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.10 0.04 0.01 4 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 5 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 6 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.03 -0.01 7 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 8 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 9 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 10 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 11 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 13 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 23 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6401 707.3917 745.7571 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6006 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 4 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 8 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 10 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 12 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 14 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 20 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8918 811.9926 834.9167 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 10 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 11 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 12 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 14 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 20 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 23 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1774 855.6441 875.8241 Red. masses -- 2.2463 1.4311 3.2619 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3584 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 3 6 0.03 0.08 0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.11 0.14 -0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 5 6 -0.11 -0.14 -0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 6 6 0.03 -0.08 0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 7 1 0.03 0.02 0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 8 1 0.03 -0.02 0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 9 1 0.01 0.07 0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 10 1 0.08 0.41 -0.35 0.13 0.18 -0.17 0.01 0.04 0.05 11 1 0.21 0.15 0.06 0.22 0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 13 1 0.08 -0.41 -0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 14 1 0.21 -0.15 0.06 0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 20 1 -0.04 -0.04 0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8029 948.6902 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6106 48.4142 1.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 6 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 7 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 8 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 9 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 10 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 13 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 23 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4948 1007.0736 1012.0953 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9748 19.6638 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 9 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 10 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 11 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 12 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 13 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 21 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 0.17 0.02 0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2370 1053.6314 1071.1454 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1892 5.9470 96.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 2 6 0.11 0.11 0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.05 0.13 0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 6 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 7 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 10 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 11 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 -0.12 0.05 12 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 15 6 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 19 1 0.01 -0.13 -0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 0.01 0.13 -0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 21 1 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 22 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 23 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3082 1111.4547 1158.1912 Red. masses -- 3.1551 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6401 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 8 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 9 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 10 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 11 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 13 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 14 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 20 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 22 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 23 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5456 1184.7846 1206.1985 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0063 0.0019 208.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 5 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 6 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 8 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 9 1 -0.18 0.02 -0.37 0.30 -0.05 0.46 -0.10 0.00 -0.18 10 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 11 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 12 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 13 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 14 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 19 1 0.00 -0.03 -0.05 0.00 0.00 0.00 0.31 0.31 0.18 20 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 21 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1120 1236.3022 1298.8960 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3015 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 5 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 6 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 8 1 0.00 0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 9 1 0.01 0.00 0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 10 1 0.00 0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 11 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 12 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 0.01 0.01 0.04 13 1 0.00 0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 14 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 15 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 17 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 18 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 19 1 0.02 0.03 0.02 0.21 0.15 0.07 0.03 0.05 0.02 20 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 21 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 23 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2804 1318.7112 1371.3562 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 5 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 6 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 9 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 10 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 11 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 14 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4398 1453.8233 1464.5526 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0548 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 7 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 9 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 11 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 12 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 13 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 14 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 15 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8124 1521.1433 1540.2813 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0289 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 4 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 5 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 7 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 8 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 9 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 10 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 11 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 12 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 13 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 14 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 19 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 20 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 21 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5859 1583.0542 1601.7123 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5133 IR Inten -- 8.0784 7.1286 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 6 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 11 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.06 0.09 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 13 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4211 3020.9141 3036.3439 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5766 106.7323 72.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 11 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1810 3069.1170 3087.3871 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4638 7.6573 35.9249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 11 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4877 3159.2484 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9220 5.7963 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8073 3290.9005 3307.6394 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7705 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854731782.045221902.38300 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.28 194.43 248.97 287.87 (Kelvin) 351.42 400.50 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429904D-73 -73.366629 -168.932905 Total V=0 0.690555D+16 15.839199 36.471102 Vib (Bot) 0.910238D-87 -87.040845 -200.418953 Vib (Bot) 1 0.208387D+01 0.318871 0.734228 Vib (Bot) 2 0.165725D+01 0.219387 0.505157 Vib (Bot) 3 0.150665D+01 0.178014 0.409892 Vib (Bot) 4 0.116341D+01 0.065734 0.151358 Vib (Bot) 5 0.996554D+00 -0.001499 -0.003452 Vib (Bot) 6 0.801219D+00 -0.096249 -0.221621 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369215 Vib (Bot) 8 0.492629D+00 -0.307480 -0.707999 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146212D+03 2.164982 4.985055 Vib (V=0) 1 0.264302D+01 0.422100 0.971921 Vib (V=0) 2 0.223103D+01 0.348505 0.802463 Vib (V=0) 3 0.208745D+01 0.319617 0.735945 Vib (V=0) 4 0.176631D+01 0.247066 0.568890 Vib (V=0) 5 0.161495D+01 0.208160 0.479306 Vib (V=0) 6 0.144443D+01 0.159697 0.367716 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000429 0.000000884 0.000000859 2 6 0.000001383 -0.000001407 0.000003560 3 6 -0.000001957 0.000001833 -0.000000898 4 6 0.000000487 0.000000086 0.000000348 5 6 -0.000000109 -0.000000038 0.000001563 6 6 -0.000000215 -0.000001576 0.000000947 7 1 0.000000859 -0.000000199 -0.000000535 8 1 0.000000758 0.000000162 -0.000000488 9 1 0.000000577 0.000000212 -0.000001476 10 1 0.000001121 -0.000000943 0.000000209 11 1 0.000000465 0.000000380 0.000000887 12 1 0.000000130 -0.000000047 -0.000001828 13 1 0.000000621 0.000001093 -0.000000417 14 1 -0.000000613 -0.000000439 0.000000357 15 6 0.000003560 -0.000001077 0.000000814 16 6 -0.000003359 0.000001287 -0.000001320 17 6 -0.000001268 -0.000000213 -0.000002286 18 1 -0.000001882 -0.000000158 -0.000001109 19 1 -0.000001224 0.000000698 0.000000518 20 1 -0.000001066 0.000000067 0.000000589 21 1 -0.000000355 -0.000000010 -0.000000223 22 8 0.000000958 0.000003446 -0.000001492 23 8 0.000001558 -0.000004042 0.000001423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004042 RMS 0.000001355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003319 RMS 0.000000671 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 -0.56539 -0.56536 -0.16959 0.16959 0.14496 D98 D87 D85 R23 D5 1 -0.14495 -0.11838 0.11838 0.11435 -0.11054 Angle between quadratic step and forces= 77.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007412 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37585 0.00000 0.00000 0.00005 0.00005 4.37590 R17 4.44166 0.00000 0.00000 -0.00050 -0.00050 4.44115 R18 4.44174 0.00000 0.00000 -0.00059 -0.00059 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A8 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A9 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A12 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A15 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A16 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A17 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A22 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A23 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72737 0.00000 0.00000 -0.00003 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-0.00002 -0.00002 1.54414 A47 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A48 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05537 0.00000 0.00000 0.00016 0.00016 1.05553 A52 1.82373 0.00000 0.00000 0.00025 0.00025 1.82398 A53 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D3 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60094 0.00000 0.00000 0.00001 0.00001 -0.60093 D6 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D7 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D8 2.78344 0.00000 0.00000 0.00006 0.00006 2.78350 D9 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D10 -1.75998 0.00000 0.00000 0.00006 0.00006 -1.75993 D11 0.60090 0.00000 0.00000 0.00002 0.00002 0.60093 D12 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D13 -1.13881 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D14 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D15 -0.09751 0.00000 0.00000 -0.00002 -0.00002 -0.09754 D16 1.76001 0.00000 0.00000 -0.00008 -0.00008 1.75993 D17 -0.56916 0.00000 0.00000 -0.00005 -0.00005 -0.56921 D18 -2.74997 0.00000 0.00000 -0.00006 -0.00006 -2.75003 D19 1.53603 0.00000 0.00000 -0.00006 -0.00006 1.53597 D20 3.01206 0.00000 0.00000 -0.00005 -0.00005 3.01200 D21 0.83124 0.00000 0.00000 -0.00007 -0.00007 0.83118 D22 -1.16593 0.00000 0.00000 -0.00007 -0.00007 -1.16600 D23 1.22222 0.00000 0.00000 -0.00003 -0.00003 1.22219 D24 -0.95859 0.00000 0.00000 -0.00005 -0.00005 -0.95864 D25 -2.95577 0.00000 0.00000 -0.00005 -0.00005 -2.95582 D26 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D27 -1.25624 0.00000 0.00000 0.00002 0.00002 -1.25621 D28 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D29 -1.13276 0.00000 0.00000 0.00001 0.00001 -1.13274 D30 2.90769 0.00000 0.00000 0.00002 0.00002 2.90771 D31 0.90151 0.00000 0.00000 0.00004 0.00004 0.90154 D32 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D33 0.87102 0.00000 0.00000 0.00000 0.00000 0.87103 D34 -1.13516 0.00000 0.00000 0.00002 0.00002 -1.13514 D35 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D36 2.08913 0.00000 0.00000 0.00006 0.00006 2.08918 D37 -2.16005 0.00000 0.00000 0.00006 0.00006 -2.15999 D38 2.15993 0.00000 0.00000 0.00006 0.00006 2.15999 D39 -2.03408 0.00000 0.00000 0.00007 0.00007 -2.03401 D40 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D41 -2.08925 0.00000 0.00000 0.00007 0.00007 -2.08918 D42 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D43 2.03394 0.00000 0.00000 0.00007 0.00007 2.03401 D44 1.77128 0.00000 0.00000 -0.00005 -0.00005 1.77124 D45 -0.42026 0.00000 0.00000 -0.00005 -0.00005 -0.42032 D46 -2.49218 0.00000 0.00000 -0.00005 -0.00005 -2.49223 D47 0.56924 0.00000 0.00000 -0.00003 -0.00003 0.56921 D48 -3.01202 0.00000 0.00000 0.00001 0.00001 -3.01200 D49 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D50 -1.53594 0.00000 0.00000 -0.00004 -0.00004 -1.53598 D51 1.16599 0.00000 0.00000 0.00001 0.00001 1.16600 D52 2.95582 0.00000 0.00000 -0.00001 -0.00001 2.95582 D53 2.75006 0.00000 0.00000 -0.00003 -0.00003 2.75003 D54 -0.83119 0.00000 0.00000 0.00002 0.00002 -0.83118 D55 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D56 0.42035 0.00000 0.00000 -0.00003 -0.00003 0.42032 D57 -1.77121 0.00000 0.00000 -0.00003 -0.00003 -1.77124 D58 2.49227 0.00000 0.00000 -0.00003 -0.00003 2.49223 D59 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D60 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D61 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D62 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D63 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D64 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D65 -3.11377 0.00000 0.00000 0.00002 0.00002 -3.11376 D66 -0.87104 0.00000 0.00000 0.00001 0.00001 -0.87103 D67 1.13515 0.00000 0.00000 0.00000 0.00000 1.13514 D68 0.45438 0.00000 0.00000 0.00005 0.00005 0.45443 D69 -1.26766 0.00000 0.00000 -0.00011 -0.00011 -1.26777 D70 -0.45442 0.00000 0.00000 -0.00001 -0.00001 -0.45443 D71 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D72 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D73 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D74 1.57634 0.00000 0.00000 0.00012 0.00012 1.57646 D75 0.48244 0.00000 0.00000 -0.00012 -0.00012 0.48232 D76 -0.48245 0.00000 0.00000 0.00014 0.00014 -0.48232 D77 -1.57636 0.00000 0.00000 -0.00010 -0.00010 -1.57646 D78 -1.92753 0.00000 0.00000 0.00033 0.00033 -1.92720 D79 2.24060 0.00000 0.00000 0.00032 0.00032 2.24092 D80 0.15808 0.00000 0.00000 0.00032 0.00032 0.15839 D81 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D82 -2.24061 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D83 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76581 0.00000 0.00000 -0.00002 -0.00002 1.76578 D86 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D87 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D88 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D89 2.50764 0.00000 0.00000 0.00001 0.00001 2.50764 D90 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D91 -2.50768 0.00000 0.00000 0.00004 0.00004 -2.50764 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 1.91019 0.00000 0.00000 -0.00019 -0.00019 1.91000 D94 -0.09872 0.00000 0.00000 -0.00020 -0.00020 -0.09893 D95 -2.69559 0.00000 0.00000 -0.00021 -0.00021 -2.69580 D96 -1.91016 0.00000 0.00000 0.00016 0.00016 -1.91000 D97 0.09874 0.00000 0.00000 0.00019 0.00019 0.09893 D98 2.69563 0.00000 0.00000 0.00017 0.00017 2.69580 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.342753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3505 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2514 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2219 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9698 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5329 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7207 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6534 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7304 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4918 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6861 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.6648 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.2794 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.669 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7308 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2793 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6646 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6849 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4925 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6694 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2504 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9709 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5325 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7227 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6525 -DE/DX = 0.0 ! ! A31 A(4,10,18) 123.5184 -DE/DX = 0.0 ! ! A32 A(5,13,18) 123.5158 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.391 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8167 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4748 -DE/DX = 0.0 ! ! A41 A(6,16,22) 106.8862 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1117 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9928 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2782 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8159 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4737 -DE/DX = 0.0 ! ! A47 A(3,17,23) 106.8871 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1125 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9926 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2783 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4685 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4923 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4933 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1618 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.431 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6777 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2497 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4796 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5884 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8396 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4291 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.677 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2487 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.481 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5871 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8411 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6105 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -157.5618 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 88.0083 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.578 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 47.6267 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -66.8031 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.028 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -54.9233 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -169.3532 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5224 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.977 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 173.0771 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.9021 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.5985 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 51.6526 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4053 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9059 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -65.04 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0028 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6981 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7616 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 123.7549 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -116.5442 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -0.0039 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -119.7051 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -0.0042 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 116.5361 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) 101.4872 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) -24.0792 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -142.7914 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6152 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5757 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0257 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0029 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8062 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.3562 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5671 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6239 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 54.9261 -DE/DX = 0.0 ! ! D56 D(4,5,13,18) 24.0842 -DE/DX = 0.0 ! ! D57 D(6,5,13,18) -101.483 -DE/DX = 0.0 ! ! D58 D(11,5,13,18) 142.7964 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5227 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9764 -DE/DX = 0.0 ! ! D61 D(1,6,16,22) -173.0776 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.9014 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.5995 -DE/DX = 0.0 ! ! D64 D(5,6,16,22) -51.6535 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4061 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9069 -DE/DX = 0.0 ! ! D67 D(12,6,16,22) 65.0391 -DE/DX = 0.0 ! ! D68 D(4,10,18,13) 26.034 -DE/DX = 0.0 ! ! D69 D(4,10,18,15) -72.6313 -DE/DX = 0.0 ! ! D70 D(5,13,18,10) -26.0361 -DE/DX = 0.0 ! ! D71 D(5,13,18,15) 72.6275 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6622 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6617 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) 90.3177 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) 27.6416 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) -27.6425 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) -90.3185 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4392 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4389 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3776 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0574 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1733 -DE/DX = 0.0 ! ! D86 D(6,16,17,23) -115.1477 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.1751 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0018 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6771 -DE/DX = 0.0 ! ! D90 D(22,16,17,3) 115.1472 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6795 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0005 -DE/DX = 0.0 ! ! D93 D(6,16,22,15) 109.4458 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6565 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4459 -DE/DX = 0.0 ! ! D96 D(3,17,23,15) -109.4444 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6573 -DE/DX = 0.0 ! ! 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142\\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 30 minutes 9.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 25 22:00:15 2018.