Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02324 0.70392 -0.70216 C 1.09365 1.35484 0.1017 C 1.09467 -1.35479 0.10033 C 2.02367 -0.70241 -0.70292 H 2.61773 1.24961 -1.42795 H 2.61845 -1.24693 -1.42937 C -0.62826 0.70085 -0.99588 H -0.36819 1.4172 -1.75185 C -0.6282 -0.70001 -0.99659 H -0.36792 -1.41586 -1.75292 H 0.93547 -2.42859 0.00677 H 0.93409 2.42874 0.00952 C 0.70341 -0.7713 1.43404 H -0.28788 -1.16164 1.74058 H 1.42216 -1.14325 2.19393 C 0.70288 0.76967 1.43484 H -0.28865 1.15902 1.74185 H 1.42142 1.14131 2.19508 O -1.6971 -1.16508 -0.19916 O -1.69751 1.16498 -0.19826 C -2.36138 -0.00037 0.35904 H -2.21857 -0.00078 1.44728 H -3.40329 -0.00042 0.01198 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1441 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2718 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2708 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9413 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.154 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1496 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6329 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6836 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1839 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0308 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2459 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.7999 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6238 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6871 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1893 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0235 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2286 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8048 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9442 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.147 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1544 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8444 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7723 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.63 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8338 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2121 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2037 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7617 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8217 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6298 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8557 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.206 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2072 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9041 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9319 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8071 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5883 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5674 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 122.9769 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8074 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9031 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9324 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5892 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5671 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7643 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.0134 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4029 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4017 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6731 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7391 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2059 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7408 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4427 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8141 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8283 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4668 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2793 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3033 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5921 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7796 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6378 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0089 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1575 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1715 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0051 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2628 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2746 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.476 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8622 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6005 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.3991 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2825 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1801 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0213 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6284 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5444 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5667 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2319 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6841 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.573 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.582 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.666 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2229 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4564 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.606 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2553 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8071 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2891 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6486 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2516 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2976 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4512 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6234 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8274 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4238 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.2034 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2475 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.9963 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5343 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.576 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6189 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.694 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5838 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2213 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6404 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2494 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5557 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0134 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5096 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7625 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5143 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0181 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7098 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7938 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.7101 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0178 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0788 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3064 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.081 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.096 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0527 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3155 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6655 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.0734 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.5318 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0042 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5411 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2573 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5331 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0038 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2054 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2651 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.198 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0035 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.1154 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.3031 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6348 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5629 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.1043 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.1314 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.2634 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2646 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -113.8496 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 119.4862 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2751 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 113.8379 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -119.4965 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 26.1382 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 89.6222 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -89.649 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -26.1649 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2437 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2722 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 2.023242 0.703918 -0.702161 2 6 0 1.093651 1.354836 0.101700 3 6 0 1.094670 -1.354787 0.100332 4 6 0 2.023671 -0.702410 -0.702915 5 1 0 2.617733 1.249613 -1.427948 6 1 0 2.618451 -1.246926 -1.429366 7 6 0 -0.628261 0.700848 -0.995879 8 1 0 -0.368188 1.417203 -1.751849 9 6 0 -0.628199 -0.700012 -0.996589 10 1 0 -0.367923 -1.415857 -1.752915 11 1 0 0.935467 -2.428592 0.006771 12 1 0 0.934087 2.428737 0.009519 13 6 0 0.703409 -0.771297 1.434037 14 1 0 -0.287882 -1.161636 1.740576 15 1 0 1.422157 -1.143247 2.193930 16 6 0 0.702882 0.769667 1.434843 17 1 0 -0.288649 1.159023 1.741854 18 1 0 1.421421 1.141308 2.195079 19 8 0 -1.697100 -1.165078 -0.199159 20 8 0 -1.697514 1.164978 -0.198263 21 6 0 -2.361383 -0.000368 0.359043 22 1 0 -2.218574 -0.000777 1.447278 23 1 0 -3.403290 -0.000420 0.011978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390693 0.000000 3 C 2.396770 2.709624 0.000000 4 C 1.406328 2.396790 1.390627 0.000000 5 H 1.085343 2.161879 3.382050 2.165404 0.000000 6 H 2.165385 3.382062 2.161832 1.085353 2.496540 7 C 2.667723 2.144146 2.897552 3.014582 3.320287 8 H 2.707316 2.361463 3.640667 3.363631 3.008109 9 C 3.014606 2.897138 2.144818 2.668083 3.810929 10 H 3.363807 3.640403 2.361659 2.707624 4.015529 11 H 3.390938 3.787923 1.089567 2.160451 4.291577 12 H 2.160497 1.089597 3.788019 3.390994 2.508248 13 C 2.912312 2.539262 1.507420 2.512847 3.992452 14 H 3.845588 3.305628 2.153870 3.394822 4.929124 15 H 3.487214 3.275021 2.129589 2.991299 4.502575 16 C 2.512859 1.507446 2.539237 2.912302 3.477438 17 H 3.394874 2.153880 3.305663 3.845602 4.301501 18 H 2.991237 2.129616 3.274938 3.487172 3.816964 19 O 4.193698 3.772105 2.814190 3.783116 5.094942 20 O 3.782924 2.813650 3.772886 4.193928 4.487833 21 C 4.565863 3.720224 3.720979 4.566105 5.435751 22 H 4.807253 3.823493 3.824290 4.807521 5.763702 23 H 5.518454 4.697579 4.698272 5.518674 6.315749 6 7 8 9 10 6 H 0.000000 7 C 3.810889 0.000000 8 H 4.015170 1.073449 0.000000 9 C 3.320715 1.400860 2.262879 0.000000 10 H 3.008596 2.263033 2.833060 1.073409 0.000000 11 H 2.508238 3.639223 4.425201 2.537670 2.412665 12 H 4.291616 2.537195 2.412786 3.638964 4.425190 13 C 3.477454 3.137682 4.010950 2.772400 3.423430 14 H 4.301462 3.327595 4.342107 2.796602 3.503643 15 H 3.817086 4.216608 5.032933 3.818354 4.342383 16 C 3.992461 2.772199 3.423668 3.137450 4.010603 17 H 4.929144 2.796505 3.504132 3.327217 4.341624 18 H 4.502571 3.818038 4.342472 4.216414 5.032644 19 O 4.488217 2.293220 3.293179 1.412349 2.060039 20 O 5.095140 1.412413 2.060183 2.293239 3.293245 21 C 5.436089 2.308946 3.230820 2.308932 3.230767 22 H 5.764094 2.998398 3.958410 2.998451 3.958358 23 H 6.316060 3.034524 3.785840 3.034430 3.785731 11 12 13 14 15 11 H 0.000000 12 H 4.857330 0.000000 13 C 2.199447 3.510368 0.000000 14 H 2.471404 4.168998 1.108598 0.000000 15 H 2.583146 4.215321 1.110127 1.769209 0.000000 16 C 3.510320 2.199436 1.540964 2.192035 2.180094 17 H 4.168927 2.471486 2.192046 2.320659 2.903735 18 H 4.215333 2.582952 2.180088 2.903763 2.284555 19 O 2.927334 4.458946 2.929989 2.397599 3.931554 20 O 4.459638 2.926702 3.489698 3.340553 4.558820 21 C 4.109694 4.108873 3.338097 2.748924 4.357540 22 H 4.232886 4.231898 3.021897 2.271825 3.888142 23 H 4.972008 4.971282 4.413783 3.747298 5.417740 16 17 18 19 20 16 C 0.000000 17 H 1.108597 0.000000 18 H 1.110123 1.769199 0.000000 19 O 3.488999 3.339568 4.558176 0.000000 20 O 2.930052 2.397705 3.931463 2.330056 0.000000 21 C 3.337667 2.748196 4.357070 1.452381 1.452358 22 H 3.021365 2.270798 3.887561 2.082855 2.082857 23 H 4.413414 3.746701 5.417316 2.076558 2.076542 21 22 23 21 C 0.000000 22 H 1.097565 0.000000 23 H 1.098191 1.861085 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 2.023242 0.703918 -0.702161 2 6 0 1.093651 1.354836 0.101700 3 6 0 1.094670 -1.354787 0.100332 4 6 0 2.023671 -0.702410 -0.702915 5 1 0 2.617733 1.249613 -1.427948 6 1 0 2.618451 -1.246926 -1.429366 7 6 0 -0.628261 0.700848 -0.995879 8 1 0 -0.368188 1.417203 -1.751849 9 6 0 -0.628199 -0.700012 -0.996589 10 1 0 -0.367923 -1.415857 -1.752915 11 1 0 0.935467 -2.428592 0.006771 12 1 0 0.934087 2.428737 0.009519 13 6 0 0.703409 -0.771297 1.434037 14 1 0 -0.287882 -1.161636 1.740576 15 1 0 1.422157 -1.143247 2.193930 16 6 0 0.702882 0.769667 1.434843 17 1 0 -0.288649 1.159023 1.741854 18 1 0 1.421421 1.141308 2.195079 19 8 0 -1.697100 -1.165078 -0.199159 20 8 0 -1.697514 1.164978 -0.198263 21 6 0 -2.361383 -0.000368 0.359043 22 1 0 -2.218574 -0.000777 1.447278 23 1 0 -3.403290 -0.000420 0.011978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000397 1.0978061 1.0231852 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823373456193 1.330212420602 -1.326891922057 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 3.823373456193 1.330212420602 -1.326891922057 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 3.823373456193 1.330212420602 -1.326891922057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823373456193 1.330212420602 -1.326891922057 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066700999911 2.560269103182 0.192185216851 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 2.066700999911 2.560269103182 0.192185216851 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 2.066700999911 2.560269103182 0.192185216851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066700999911 2.560269103182 0.192185216851 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068626841837 -2.560176290107 0.189600071501 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 2.068626841837 -2.560176290107 0.189600071501 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 2.068626841837 -2.560176290107 0.189600071501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068626841837 -2.560176290107 0.189600071501 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.824184258213 -1.327362352373 -1.328316775561 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 3.824184258213 -1.327362352373 -1.328316775561 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 3.824184258213 -1.327362352373 -1.328316775561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.824184258213 -1.327362352373 -1.328316775561 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.946798592165 2.361426568980 -2.698430582865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.946798592165 2.361426568980 -2.698430582865 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.948155609932 -2.356348421032 -2.701110214522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.948155609932 -2.356348421032 -2.701110214522 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187241054093 1.324410754904 -1.881938502356 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 C7 Shell 22 SP 3 bf 66 - 69 -1.187241054093 1.324410754904 -1.881938502356 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 C7 Shell 23 SP 1 bf 70 - 73 -1.187241054093 1.324410754904 -1.881938502356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187241054093 1.324410754904 -1.881938502356 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.695774365317 2.678125539079 -3.310514767033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.695774365317 2.678125539079 -3.310514767033 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187123781989 -1.322830995606 -1.883280207910 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 C9 Shell 28 SP 3 bf 83 - 86 -1.187123781989 -1.322830995606 -1.883280207910 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 C9 Shell 29 SP 1 bf 87 - 90 -1.187123781989 -1.322830995606 -1.883280207910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187123781989 -1.322830995606 -1.883280207910 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.695273367284 -2.675581978934 -3.312529215091 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 -0.695273367284 -2.675581978934 -3.312529215091 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.767776855919 -4.589373672627 0.012795404782 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 1.767776855919 -4.589373672627 0.012795404782 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765168655619 4.589647874588 0.017988372195 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 1.765168655619 4.589647874588 0.017988372195 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.329250659922 -1.457540019297 2.709937263561 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 C13 Shell 38 SP 3 bf 104 - 107 1.329250659922 -1.457540019297 2.709937263561 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 C13 Shell 39 SP 1 bf 108 - 111 1.329250659922 -1.457540019297 2.709937263561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.329250659922 -1.457540019297 2.709937263561 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544017817677 -2.195173905472 3.289212022610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.544017817677 -2.195173905472 3.289212022610 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.687487567444 -2.160423598455 4.145926923858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.687487567444 -2.160423598455 4.145926923858 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328254654256 1.454459921298 2.711460382824 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 1.328254654256 1.454459921298 2.711460382824 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 1.328254654256 1.454459921298 2.711460382824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328254654256 1.454459921298 2.711460382824 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.545467418329 2.190236052284 3.291627092608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.545467418329 2.190236052284 3.291627092608 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.686096551114 2.156759687002 4.148098219185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.686096551114 2.156759687002 4.148098219185 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207053898942 -2.201678452557 -0.376355897763 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 O19 Shell 54 SP 3 bf 142 - 145 -3.207053898942 -2.201678452557 -0.376355897763 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 O19 Shell 55 SP 1 bf 146 - 149 -3.207053898942 -2.201678452557 -0.376355897763 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207053898942 -2.201678452557 -0.376355897763 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207836427001 2.201489261698 -0.374662703148 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 O20 Shell 58 SP 3 bf 157 - 160 -3.207836427001 2.201489261698 -0.374662703148 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 O20 Shell 59 SP 1 bf 161 - 164 -3.207836427001 2.201489261698 -0.374662703148 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207836427001 2.201489261698 -0.374662703148 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462366934369 -0.000695580051 0.678493009066 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 C21 Shell 62 SP 3 bf 172 - 175 -4.462366934369 -0.000695580051 0.678493009066 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 C21 Shell 63 SP 1 bf 176 - 179 -4.462366934369 -0.000695580051 0.678493009066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462366934369 -0.000695580051 0.678493009066 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192497035026 -0.001468466919 2.734959127287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.192497035026 -0.001468466919 2.734959127287 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431285820301 -0.000793926942 0.022635208756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.431285820301 -0.000793926942 0.022635208756 0.1612777588D+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 660.4917437908 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=164757868. 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) = -500.481863509 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 1.25D-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= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.87D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 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 -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63676 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23676 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42829 1.44448 1.45103 Alpha virt. eigenvalues -- 1.48259 1.50278 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64709 1.66556 1.71387 1.73664 1.77197 Alpha virt. eigenvalues -- 1.77559 1.79562 1.85593 1.86279 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96923 1.98779 1.99396 Alpha virt. eigenvalues -- 2.00536 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16382 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38544 2.40983 2.41150 2.44513 2.45768 Alpha virt. eigenvalues -- 2.48410 2.52545 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84918 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51208 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00005 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 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00064 -0.00128 0.00029 0.00045 0.00134 7 3PX -0.00031 0.00051 -0.00030 -0.00003 -0.00070 8 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 9 3PZ 0.00023 -0.00030 0.00022 -0.00008 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 -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00006 -0.00014 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00068 0.00123 -0.00118 0.00193 -0.00512 22 3PX 0.00006 0.00025 0.00025 -0.00104 0.00109 23 3PY 0.00033 -0.00056 0.00082 -0.00047 0.00183 24 3PZ -0.00012 -0.00033 -0.00040 -0.00010 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00001 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00137 -0.00032 -0.00117 0.00181 0.00516 37 3PX 0.00022 0.00013 0.00025 -0.00101 -0.00112 38 3PY 0.00063 -0.00016 -0.00082 0.00042 0.00184 39 3PZ -0.00028 -0.00021 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -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 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 49 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 51 3S -0.00141 0.00026 0.00029 0.00048 -0.00133 52 3PX 0.00058 -0.00016 -0.00030 -0.00005 0.00070 53 3PY -0.00008 0.00023 0.00026 -0.00011 -0.00044 54 3PZ -0.00035 0.00014 0.00022 -0.00006 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00010 0.00008 0.00014 -0.00019 -0.00037 65 7 C 1S 0.00000 0.00001 -0.00014 0.70996 -0.69449 66 2S 0.00004 0.00027 -0.00042 0.03511 -0.03553 67 2PX 0.00008 -0.00024 -0.00001 -0.00033 0.00027 68 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 69 2PZ -0.00004 0.00018 0.00001 0.00060 -0.00071 70 3S 0.00045 -0.00211 0.00098 -0.00820 0.02192 71 3PX -0.00051 0.00092 -0.00065 -0.00010 -0.00052 72 3PY 0.00009 -0.00071 -0.00051 -0.00059 -0.00573 73 3PZ 0.00047 -0.00077 0.00076 -0.00118 0.00432 74 4XX -0.00005 0.00014 0.00006 -0.00643 0.00599 75 4YY -0.00011 0.00008 -0.00004 -0.00645 0.00564 76 4ZZ -0.00004 0.00006 -0.00005 -0.00638 0.00589 77 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 79 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00003 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 82 9 C 1S 0.00001 0.00000 -0.00014 0.69411 0.71034 83 2S 0.00024 0.00011 -0.00042 0.03429 0.03631 84 2PX -0.00026 0.00001 -0.00001 -0.00033 -0.00027 85 2PY -0.00014 -0.00004 -0.00013 -0.00018 0.00016 86 2PZ 0.00019 0.00001 0.00001 0.00058 0.00072 87 3S -0.00216 -0.00014 0.00097 -0.00770 -0.02210 88 3PX 0.00102 -0.00024 -0.00065 -0.00012 0.00052 89 3PY 0.00071 0.00011 0.00051 0.00073 -0.00571 90 3PZ -0.00087 0.00024 0.00075 -0.00107 -0.00436 91 4XX 0.00014 -0.00001 0.00006 -0.00629 -0.00614 92 4YY 0.00011 -0.00008 -0.00004 -0.00632 -0.00579 93 4ZZ 0.00007 -0.00002 -0.00005 -0.00624 -0.00603 94 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00005 95 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 96 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 97 10 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 98 2S 0.00006 0.00010 0.00033 0.00145 0.00019 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 100 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 105 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 108 3S -0.00031 0.00068 0.00077 -0.00016 0.00023 109 3PX -0.00002 -0.00012 -0.00010 -0.00060 -0.00160 110 3PY -0.00037 0.00012 0.00001 0.00019 0.00098 111 3PZ 0.00054 -0.00026 -0.00057 -0.00026 -0.00039 112 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 113 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00008 0.00006 -0.00039 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 121 2S -0.00018 0.00007 0.00017 0.00051 0.00088 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 124 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00002 -0.00006 0.00002 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0.01296 0.00164 0.00167 0.00064 0.00466 147 3PX 0.00040 -0.00004 -0.00058 0.00049 0.00093 148 3PY 0.00035 0.00014 -0.00011 -0.00053 0.00056 149 3PZ -0.00014 -0.00001 0.00044 -0.00018 -0.00018 150 4XX -0.00814 -0.00111 -0.00017 -0.00019 -0.00038 151 4YY -0.00821 -0.00118 -0.00050 -0.00006 -0.00044 152 4ZZ -0.00814 -0.00111 -0.00007 -0.00014 -0.00042 153 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 154 4XZ 0.00004 0.00003 0.00018 0.00028 0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.13800 0.98307 -0.00008 -0.00005 0.00016 157 2S -0.00351 0.02547 -0.00007 -0.00003 0.00050 158 2PX -0.00003 0.00020 0.00008 -0.00008 0.00004 159 2PY 0.00013 -0.00085 0.00000 -0.00003 -0.00003 160 2PZ 0.00004 -0.00014 -0.00006 0.00006 -0.00002 161 3S -0.00199 0.01291 0.00166 0.00075 -0.00465 162 3PX -0.00015 0.00038 -0.00058 0.00051 -0.00092 163 3PY -0.00003 -0.00037 0.00011 0.00052 0.00057 164 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 165 4XX 0.00117 -0.00813 -0.00017 -0.00020 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H 1S -0.00140 -0.00146 0.00000 0.00171 0.00000 189 2S -0.00271 -0.00464 0.00000 0.00034 0.00000 186 187 188 189 186 22 H 1S 0.22259 187 2S 0.11685 0.18519 188 23 H 1S -0.00058 -0.01097 0.22294 189 2S -0.00997 -0.04053 0.11287 0.16170 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70230 3 2PX 0.66078 4 2PY 0.74641 5 2PZ 0.67728 6 3S 0.50065 7 3PX 0.30130 8 3PY 0.20196 9 3PZ 0.31649 10 4XX -0.00998 11 4YY 0.00141 12 4ZZ -0.00733 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70141 18 2PX 0.62546 19 2PY 0.72164 20 2PZ 0.68153 21 3S 0.60323 22 3PX 0.30457 23 3PY 0.25720 24 3PZ 0.25874 25 4XX -0.01400 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99281 32 2S 0.70142 33 2PX 0.62538 34 2PY 0.72168 35 2PZ 0.68160 36 3S 0.60317 37 3PX 0.30469 38 3PY 0.25717 39 3PZ 0.25871 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00653 46 4 C 1S 1.99197 47 2S 0.70231 48 2PX 0.66076 49 2PY 0.74644 50 2PZ 0.67728 51 3S 0.50063 52 3PX 0.30137 53 3PY 0.20190 54 3PZ 0.31647 55 4XX -0.00999 56 4YY 0.00139 57 4ZZ -0.00731 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35120 65 7 C 1S 1.99238 66 2S 0.70394 67 2PX 0.58743 68 2PY 0.75202 69 2PZ 0.65503 70 3S 0.50412 71 3PX 0.23747 72 3PY 0.17148 73 3PZ 0.27954 74 4XX -0.00692 75 4YY 0.00816 76 4ZZ -0.00343 77 4XY 0.01082 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29827 82 9 C 1S 1.99238 83 2S 0.70396 84 2PX 0.58746 85 2PY 0.75194 86 2PZ 0.65510 87 3S 0.50405 88 3PX 0.23758 89 3PY 0.17141 90 3PZ 0.27952 91 4XX -0.00694 92 4YY 0.00814 93 4ZZ -0.00342 94 4XY 0.01082 95 4XZ 0.01093 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29826 99 11 H 1S 0.53365 100 2S 0.33920 101 12 H 1S 0.53364 102 2S 0.33920 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71910 106 2PY 0.68986 107 2PZ 0.69611 108 3S 0.58731 109 3PX 0.33866 110 3PY 0.26393 111 3PZ 0.28325 112 4XX 0.00485 113 4YY -0.00227 114 4ZZ -0.00064 115 4XY 0.00703 116 4XZ 0.00957 117 4YZ 0.00771 118 14 H 1S 0.52755 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71910 125 2PY 0.68984 126 2PZ 0.69611 127 3S 0.58732 128 3PX 0.33866 129 3PY 0.26385 130 3PZ 0.28331 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00063 134 4XY 0.00702 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32790 139 18 H 1S 0.52593 140 2S 0.33047 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94938 145 2PZ 1.01543 146 3S 1.02322 147 3PX 0.52033 148 3PY 0.56562 149 3PZ 0.58451 150 4XX 0.00086 151 4YY -0.00163 152 4ZZ -0.00653 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00629 156 20 O 1S 1.99238 157 2S 0.89917 158 2PX 0.93240 159 2PY 0.94928 160 2PZ 1.01554 161 3S 1.02325 162 3PX 0.52032 163 3PY 0.56553 164 3PZ 0.58462 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70868 174 2PY 0.51736 175 2PZ 0.73273 176 3S 0.47411 177 3PX 0.23613 178 3PY 0.10667 179 3PZ 0.25032 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31146 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926831 0.511308 -0.044506 0.551165 0.368706 -0.050679 2 C 0.511308 5.029769 -0.023854 -0.044476 -0.053714 0.006254 3 C -0.044506 -0.023854 5.029679 0.511431 0.006255 -0.053715 4 C 0.551165 -0.044476 0.511431 4.926564 -0.050669 0.368703 5 H 0.368706 -0.053714 0.006255 -0.050669 0.622236 -0.007451 6 H -0.050679 0.006254 -0.053715 0.368703 -0.007451 0.622247 7 C -0.034506 0.159186 -0.011944 -0.032988 0.001181 -0.000001 8 H -0.006345 -0.031350 0.001796 0.002519 0.000554 0.000003 9 C -0.033014 -0.011955 0.159092 -0.034399 -0.000002 0.001183 10 H 0.002522 0.001795 -0.031306 -0.006344 0.000003 0.000551 11 H 0.007152 0.000206 0.363143 -0.041434 -0.000136 -0.007466 12 H -0.041426 0.363139 0.000207 0.007152 -0.007465 -0.000136 13 C -0.030719 -0.035367 0.375311 -0.021566 -0.000187 0.005456 14 H 0.000943 0.001751 -0.034001 0.003917 0.000016 -0.000192 15 H 0.002113 0.002050 -0.038354 -0.006111 0.000006 -0.000043 16 C -0.021551 0.375282 -0.035372 -0.030724 0.005456 -0.000188 17 H 0.003919 -0.034015 0.001753 0.000943 -0.000192 0.000016 18 H -0.006112 -0.038338 0.002048 0.002114 -0.000043 0.000006 19 O 0.000994 -0.000633 -0.021065 0.001070 0.000002 -0.000032 20 O 0.001074 -0.021087 -0.000629 0.000992 -0.000032 0.000002 21 C -0.000148 0.000314 0.000316 -0.000148 0.000000 0.000000 22 H -0.000070 0.000909 0.000907 -0.000069 0.000000 0.000000 23 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034506 -0.006345 -0.033014 0.002522 0.007152 -0.041426 2 C 0.159186 -0.031350 -0.011955 0.001795 0.000206 0.363139 3 C -0.011944 0.001796 0.159092 -0.031306 0.363143 0.000207 4 C -0.032988 0.002519 -0.034399 -0.006344 -0.041434 0.007152 5 H 0.001181 0.000554 -0.000002 0.000003 -0.000136 -0.007465 6 H -0.000001 0.000003 0.001183 0.000551 -0.007466 -0.000136 7 C 4.956534 0.382437 0.452965 -0.039910 0.001868 -0.014287 8 H 0.382437 0.551298 -0.039914 -0.001043 -0.000049 -0.001373 9 C 0.452965 -0.039914 4.956467 0.382447 -0.014273 0.001871 10 H -0.039910 -0.001043 0.382447 0.551236 -0.001368 -0.000049 11 H 0.001868 -0.000049 -0.014273 -0.001368 0.610288 -0.000004 12 H -0.014287 -0.001373 0.001871 -0.000049 -0.000004 0.610284 13 C -0.018627 0.000292 -0.009641 0.001365 -0.050002 0.005444 14 H 0.001400 -0.000069 -0.012459 0.000687 -0.000703 -0.000175 15 H 0.000377 0.000006 0.002673 -0.000098 -0.000809 -0.000125 16 C -0.009664 0.001370 -0.018645 0.000292 0.005445 -0.049999 17 H -0.012452 0.000687 0.001400 -0.000069 -0.000175 -0.000701 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000813 19 O -0.032252 0.002415 0.209182 -0.037958 0.001399 -0.000023 20 O 0.209148 -0.037950 -0.032238 0.002414 -0.000023 0.001401 21 C -0.052121 0.005571 -0.052131 0.005572 -0.000093 -0.000094 22 H 0.005192 -0.000368 0.005202 -0.000368 0.000011 0.000011 23 H 0.003057 0.000111 0.003050 0.000111 0.000001 0.000001 13 14 15 16 17 18 1 C -0.030719 0.000943 0.002113 -0.021551 0.003919 -0.006112 2 C -0.035367 0.001751 0.002050 0.375282 -0.034015 -0.038338 3 C 0.375311 -0.034001 -0.038354 -0.035372 0.001753 0.002048 4 C -0.021566 0.003917 -0.006111 -0.030724 0.000943 0.002114 5 H -0.000187 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018627 0.001400 0.000377 -0.009664 -0.012452 0.002675 8 H 0.000292 -0.000069 0.000006 0.001370 0.000687 -0.000098 9 C -0.009641 -0.012459 0.002673 -0.018645 0.001400 0.000377 10 H 0.001365 0.000687 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050002 -0.000703 -0.000809 0.005445 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.049999 -0.000701 -0.000813 13 C 5.061482 0.352023 0.372526 0.339176 -0.030486 -0.032918 14 H 0.352023 0.608689 -0.040777 -0.030475 -0.014025 0.004662 15 H 0.372526 -0.040777 0.604334 -0.032924 0.004663 -0.013178 16 C 0.339176 -0.030475 -0.032924 5.061533 0.352020 0.372520 17 H -0.030486 -0.014025 0.004663 0.352020 0.608729 -0.040773 18 H -0.032918 0.004662 -0.013178 0.372520 -0.040773 0.604313 19 O -0.007174 0.016363 0.000097 0.001090 -0.000047 -0.000035 20 O 0.001084 -0.000046 -0.000035 -0.007171 0.016357 0.000097 21 C -0.000419 -0.000779 -0.000022 -0.000418 -0.000780 -0.000022 22 H 0.000557 -0.001632 0.000046 0.000555 -0.001634 0.000046 23 H 0.000097 0.000316 -0.000002 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C 0.000994 0.001074 -0.000148 -0.000070 0.000013 2 C -0.000633 -0.021087 0.000314 0.000909 -0.000132 3 C -0.021065 -0.000629 0.000316 0.000907 -0.000132 4 C 0.001070 0.000992 -0.000148 -0.000069 0.000013 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032252 0.209148 -0.052121 0.005192 0.003057 8 H 0.002415 -0.037950 0.005571 -0.000368 0.000111 9 C 0.209182 -0.032238 -0.052131 0.005202 0.003050 10 H -0.037958 0.002414 0.005572 -0.000368 0.000111 11 H 0.001399 -0.000023 -0.000093 0.000011 0.000001 12 H -0.000023 0.001401 -0.000094 0.000011 0.000001 13 C -0.007174 0.001084 -0.000419 0.000557 0.000097 14 H 0.016363 -0.000046 -0.000779 -0.001632 0.000316 15 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 16 C 0.001090 -0.007171 -0.000418 0.000555 0.000098 17 H -0.000047 0.016357 -0.000780 -0.001634 0.000316 18 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 19 O 8.238461 -0.040235 0.246426 -0.047729 -0.037524 20 O -0.040235 8.238519 0.246443 -0.047733 -0.037529 21 C 0.246426 0.246443 4.680546 0.357234 0.364824 22 H -0.047729 -0.047733 0.357234 0.641479 -0.062045 23 H -0.037524 -0.037529 0.364824 -0.062045 0.610381 Mulliken charges: 1 1 C -0.107666 2 C -0.157044 3 C -0.157062 4 C -0.107654 5 H 0.115476 6 H 0.115480 7 C 0.082732 8 H 0.169498 9 C 0.082761 10 H 0.169510 11 H 0.127148 12 H 0.127159 13 C -0.277707 14 H 0.144565 15 H 0.143586 16 C -0.277706 17 H 0.144546 18 H 0.143590 19 O -0.492793 20 O -0.492825 21 C 0.199928 22 H 0.149500 23 H 0.154977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007810 2 C -0.029885 3 C -0.029913 4 C 0.007826 7 C 0.252230 9 C 0.252271 13 C 0.010444 16 C 0.010431 19 O -0.492793 20 O -0.492825 21 C 0.504406 APT charges: 1 1 C -0.484355 2 C -0.593018 3 C -0.592916 4 C -0.484246 5 H 0.584552 6 H 0.584567 7 C -0.365202 8 H 0.517976 9 C -0.365258 10 H 0.518002 11 H 0.460203 12 H 0.460235 13 C -0.861245 14 H 0.334928 15 H 0.546161 16 C -0.861168 17 H 0.334902 18 H 0.546150 19 O -0.345442 20 O -0.345516 21 C -0.539866 22 H 0.319978 23 H 0.630577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100198 2 C -0.132783 3 C -0.132713 4 C 0.100321 7 C 0.152775 9 C 0.152745 13 C 0.019844 16 C 0.019883 19 O -0.345442 20 O -0.345516 21 C 0.410689 Electronic spatial extent (au): = 1390.8479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0002 Z= -0.2100 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8579 YY= -66.1590 ZZ= -61.7278 XY= 0.0017 XZ= -2.6007 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2764 YY= -1.5774 ZZ= 2.8538 XY= 0.0017 XZ= -2.6007 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8803 YYY= 0.0072 ZZZ= -2.9509 XYY= 5.2689 XXY= -0.0085 XXZ= 1.4956 XZZ= -3.9432 YZZ= -0.0036 YYZ= -5.0903 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6045 YYYY= -454.7193 ZZZZ= -407.1464 XXXY= 0.0194 XXXZ= -19.5283 YYYX= 0.0014 YYYZ= 0.0004 ZZZX= 0.3716 ZZZY= 0.0137 XXYY= -253.5501 XXZZ= -216.4314 YYZZ= -137.9506 XXYZ= -0.0105 YYXZ= -3.5027 ZZXY= -0.0020 N-N= 6.604917437908D+02 E-N=-2.486037482534D+03 KE= 4.958094589254D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170438 29.026873 2 O -19.170425 29.026926 3 O -10.293254 15.889667 4 O -10.241239 15.882512 5 O -10.240712 15.893945 6 O -10.188201 15.891149 7 O -10.188173 15.885337 8 O -10.180506 15.882656 9 O -10.180309 15.889292 10 O -10.166793 15.876190 11 O -10.166281 15.886105 12 O -1.088071 2.283556 13 O -0.999382 2.767633 14 O -0.835083 1.394712 15 O -0.760558 1.677538 16 O -0.734136 1.497478 17 O -0.732312 1.513685 18 O -0.641315 1.900746 19 O -0.612374 1.610850 20 O -0.599429 1.542409 21 O -0.587120 1.401540 22 O -0.527541 1.247147 23 O -0.511449 1.103903 24 O -0.493560 1.049561 25 O -0.470950 1.359536 26 O -0.443156 1.027752 27 O -0.442929 1.608617 28 O -0.434991 1.690046 29 O -0.406474 1.392569 30 O -0.399565 1.219063 31 O -0.388387 1.811873 32 O -0.385877 1.223244 33 O -0.372176 1.422782 34 O -0.355785 1.385030 35 O -0.347156 2.474006 36 O -0.324461 1.482267 37 O -0.317519 1.405707 38 O -0.313650 1.774005 39 O -0.279438 1.502742 40 O -0.202597 1.352086 41 O -0.183880 1.751996 42 V 0.000732 1.510768 43 V 0.017746 1.637710 44 V 0.080534 0.954754 45 V 0.107047 1.041183 46 V 0.113921 1.991247 47 V 0.120990 0.961862 48 V 0.125973 1.514229 49 V 0.132784 1.334220 50 V 0.144514 1.273948 51 V 0.146387 1.254380 52 V 0.164470 1.924969 53 V 0.168396 1.646518 54 V 0.175845 1.299138 55 V 0.191583 1.262896 56 V 0.192285 1.997744 57 V 0.203076 1.233095 58 V 0.228761 1.228911 59 V 0.235375 1.167269 60 V 0.242938 1.427111 61 V 0.252973 1.464715 62 V 0.309581 1.689249 63 V 0.313851 1.508015 64 V 0.327890 1.919245 65 V 0.358489 2.545233 66 V 0.437475 1.981456 67 V 0.471554 1.808773 68 V 0.475915 1.813613 69 V 0.493244 1.677266 70 V 0.513319 2.067387 71 V 0.522677 1.954732 72 V 0.542354 2.476067 73 V 0.544419 1.920870 74 V 0.552827 1.951776 75 V 0.561824 2.277001 76 V 0.574675 2.142339 77 V 0.605500 2.269685 78 V 0.618995 1.980549 79 V 0.636763 1.989832 80 V 0.646218 2.490591 81 V 0.677815 2.473487 82 V 0.688266 2.500729 83 V 0.708619 2.479214 84 V 0.722638 2.481001 85 V 0.745057 2.569232 86 V 0.771353 2.526344 87 V 0.778574 2.228710 88 V 0.801059 2.668566 89 V 0.807658 2.458858 90 V 0.816146 2.575404 91 V 0.834046 2.514434 92 V 0.850858 2.703290 93 V 0.851665 2.261484 94 V 0.856991 2.778663 95 V 0.881761 2.806066 96 V 0.882710 2.626998 97 V 0.888650 2.727696 98 V 0.893913 2.460825 99 V 0.896013 2.577710 100 V 0.913995 2.683358 101 V 0.924720 2.584010 102 V 0.941918 2.582413 103 V 0.952609 2.695572 104 V 1.007924 2.239669 105 V 1.014826 2.431999 106 V 1.026744 2.835769 107 V 1.038006 2.336785 108 V 1.097706 3.176064 109 V 1.098687 2.941494 110 V 1.129622 2.461361 111 V 1.187419 2.701759 112 V 1.188659 3.036951 113 V 1.223289 2.411678 114 V 1.236762 2.496378 115 V 1.281798 2.619752 116 V 1.292350 2.575597 117 V 1.378413 2.658461 118 V 1.379614 2.833359 119 V 1.428286 2.612389 120 V 1.444476 2.590149 121 V 1.451035 2.632976 122 V 1.482589 2.611932 123 V 1.502783 2.854265 124 V 1.518731 2.815105 125 V 1.531070 2.760491 126 V 1.622124 2.793483 127 V 1.647087 2.765014 128 V 1.665563 2.877725 129 V 1.713871 2.911151 130 V 1.736643 2.905668 131 V 1.771973 2.929493 132 V 1.775586 3.074898 133 V 1.795623 3.099252 134 V 1.855928 3.223999 135 V 1.862795 3.107663 136 V 1.899387 3.317330 137 V 1.915613 3.229702 138 V 1.931433 3.860298 139 V 1.969226 3.391412 140 V 1.987791 3.402596 141 V 1.993957 3.617279 142 V 2.005358 3.415579 143 V 2.027546 3.666131 144 V 2.032411 3.533189 145 V 2.057480 3.452178 146 V 2.104199 3.470984 147 V 2.128634 3.540842 148 V 2.158752 3.709507 149 V 2.163815 3.696020 150 V 2.218031 3.479218 151 V 2.240120 3.497961 152 V 2.258262 3.596286 153 V 2.270193 3.522993 154 V 2.304371 3.965311 155 V 2.314273 3.629663 156 V 2.320755 3.612403 157 V 2.385440 3.744572 158 V 2.409831 3.825985 159 V 2.411504 3.714469 160 V 2.445130 3.898527 161 V 2.457683 3.856367 162 V 2.484100 3.901064 163 V 2.525446 3.951485 164 V 2.547629 4.030026 165 V 2.595625 4.300142 166 V 2.629206 4.423023 167 V 2.673306 4.227673 168 V 2.691278 4.250919 169 V 2.698566 4.367734 170 V 2.704142 4.335398 171 V 2.737018 4.261362 172 V 2.756536 4.301608 173 V 2.834008 4.415728 174 V 2.849177 4.641344 175 V 2.859950 4.635440 176 V 2.945396 4.770596 177 V 3.118532 4.888269 178 V 3.142384 4.867326 179 V 4.014551 10.856315 180 V 4.145375 10.684777 181 V 4.149623 10.153393 182 V 4.251755 10.325638 183 V 4.276321 10.302818 184 V 4.373833 10.564938 185 V 4.412377 10.414674 186 V 4.467991 10.422211 187 V 4.512076 10.458691 188 V 4.677920 10.784272 189 V 4.941003 11.865059 Total kinetic energy from orbitals= 4.958094589254D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 0.010 175.143 -1.191 0.015 128.425 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 0.018768121 -0.018666420 0.000430132 2 6 -0.019793249 -0.001091293 -0.007035965 3 6 -0.019828924 0.001086604 -0.007017449 4 6 0.018762207 0.018697733 0.000414741 5 1 -0.000350924 0.000822939 -0.002243757 6 1 -0.000353041 -0.000820530 -0.002239681 7 6 -0.001340722 0.021225337 0.022359787 8 1 -0.003601828 -0.005359503 -0.009547440 9 6 -0.001342959 -0.021240994 0.022372328 10 1 -0.003583570 0.005365371 -0.009569404 11 1 0.004472884 -0.000265540 0.000206758 12 1 0.004465651 0.000247064 0.000201122 13 6 -0.000896585 -0.008990619 0.012534657 14 1 0.008484030 0.000244854 -0.003087956 15 1 -0.004646459 0.001713359 -0.004543680 16 6 -0.000901774 0.008976294 0.012541861 17 1 0.008487422 -0.000235058 -0.003086211 18 1 -0.004643975 -0.001710693 -0.004548825 19 8 -0.007553251 0.017447880 -0.001518087 20 8 -0.007525713 -0.017449996 -0.001542070 21 6 0.021050680 0.000009277 -0.021548984 22 1 -0.007452369 -0.000002641 -0.001846736 23 1 -0.000675653 -0.000003425 0.008314861 ------------------------------------------------------------------- Cartesian Forces: Max 0.022372328 RMS 0.010077022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015339199 RMS 0.003644941 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 0.00370 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 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55221 -0.55193 -0.18644 0.18641 -0.13884 D67 R13 D56 D54 D6 1 0.13880 0.13839 0.11766 -0.11764 0.11477 RFO step: Lambda0=4.433870206D-03 Lambda=-1.42207643D-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)= 0.03191138 RMS(Int)= 0.00050420 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 2.62803 0.01531 0.00000 -0.00361 -0.00385 2.62417 R2 2.65758 -0.01365 0.00000 -0.00167 -0.00219 2.65539 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 4.05185 0.00079 0.00000 0.17523 0.17539 4.22724 R5 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R6 2.84866 0.00305 0.00000 0.00833 0.00846 2.85712 R7 2.62790 0.01534 0.00000 -0.00354 -0.00379 2.62412 R8 4.05312 0.00079 0.00000 0.17499 0.17516 4.22828 R9 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84861 0.00304 0.00000 0.00835 0.00847 2.85708 R11 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R12 2.02852 0.00227 0.00000 0.00376 0.00376 2.03228 R13 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R14 2.66907 -0.00858 0.00000 -0.02614 -0.02633 2.64274 R15 2.02845 0.00230 0.00000 0.00380 0.00380 2.03225 R16 2.66895 -0.00856 0.00000 -0.02608 -0.02628 2.64268 R17 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R20 4.29313 0.00202 0.00000 0.05757 0.05763 4.35076 R21 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R22 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R23 4.29119 0.00202 0.00000 0.05769 0.05776 4.34894 R24 2.74460 -0.01322 0.00000 -0.03748 -0.03753 2.70707 R25 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07567 A1 2.05846 -0.00022 0.00000 0.00589 0.00565 2.06412 A2 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A3 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A4 1.66911 0.00669 0.00000 0.03128 0.03105 1.70016 A5 2.10633 -0.00134 0.00000 -0.01236 -0.01278 2.09355 A6 2.09761 -0.00051 0.00000 0.00064 0.00114 2.09875 A7 1.71096 0.00004 0.00000 0.00499 0.00549 1.71645 A8 1.69726 -0.00309 0.00000 -0.03400 -0.03406 1.66320 A9 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A10 1.66895 0.00668 0.00000 0.03130 0.03107 1.70002 A11 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A12 2.09770 -0.00051 0.00000 0.00062 0.00112 2.09882 A13 1.71083 0.00004 0.00000 0.00506 0.00557 1.71640 A14 1.69696 -0.00309 0.00000 -0.03395 -0.03402 1.66294 A15 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A16 2.05851 -0.00022 0.00000 0.00588 0.00565 2.06416 A17 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09461 A18 2.11454 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A19 1.53317 0.00303 0.00000 0.00492 0.00426 1.53743 A20 1.88098 -0.00063 0.00000 -0.00870 -0.00864 1.87234 A21 1.79123 0.00538 0.00000 0.01991 0.01976 1.81099 A22 2.30093 -0.00510 0.00000 -0.03751 -0.03731 2.26363 A23 1.94102 0.00390 0.00000 0.03384 0.03375 1.97476 A24 1.90596 -0.00243 0.00000 -0.00154 -0.00170 1.90427 A25 1.88080 -0.00063 0.00000 -0.00866 -0.00861 1.87219 A26 1.53278 0.00303 0.00000 0.00499 0.00432 1.53710 A27 1.79123 0.00538 0.00000 0.01996 0.01980 1.81103 A28 2.30132 -0.00511 0.00000 -0.03766 -0.03745 2.26387 A29 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A30 1.94093 0.00391 0.00000 0.03392 0.03382 1.97475 A31 1.91819 -0.00015 0.00000 0.00338 0.00377 1.92196 A32 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A33 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A34 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A35 1.93013 0.00093 0.00000 0.00726 0.00707 1.93720 A36 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90927 A37 2.14635 -0.00067 0.00000 0.00472 0.00485 2.15121 A38 1.96886 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A39 1.91817 -0.00015 0.00000 0.00341 0.00379 1.92196 A40 1.88378 0.00037 0.00000 -0.00511 -0.00515 1.87863 A41 1.93015 0.00093 0.00000 0.00723 0.00705 1.93720 A42 1.91231 0.00039 0.00000 -0.00331 -0.00303 1.90928 A43 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84411 A44 2.14699 -0.00067 0.00000 0.00469 0.00483 2.15182 A45 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87001 A46 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 A47 1.86180 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.89785 -0.00031 0.00000 0.00783 0.00759 1.90545 A49 1.88855 0.00114 0.00000 0.01768 0.01732 1.90587 A50 1.89788 -0.00031 0.00000 0.00781 0.00757 1.90546 A51 1.88856 0.00115 0.00000 0.01768 0.01732 1.90587 A52 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96627 A53 1.07238 -0.00008 0.00000 -0.00571 -0.00590 1.06648 A54 1.81190 -0.00011 0.00000 -0.00100 -0.00102 1.81087 A55 1.81215 -0.00011 0.00000 -0.00100 -0.00102 1.81112 D1 -1.16006 0.00334 0.00000 0.01120 0.01151 -1.14856 D2 -2.95448 -0.00061 0.00000 -0.01153 -0.01124 -2.96572 D3 0.61616 0.00369 0.00000 -0.00948 -0.00930 0.60686 D4 1.80802 0.00098 0.00000 -0.02036 -0.02022 1.78780 D5 0.01361 -0.00297 0.00000 -0.04309 -0.04296 -0.02936 D6 -2.69894 0.00133 0.00000 -0.04104 -0.04102 -2.73996 D7 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D8 2.96981 -0.00234 0.00000 -0.03186 -0.03213 2.93768 D9 -2.97005 0.00233 0.00000 0.03191 0.03217 -2.93788 D10 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D11 -1.31358 0.00195 0.00000 0.02331 0.02337 -1.29021 D12 1.01708 -0.00248 0.00000 -0.01741 -0.01716 0.99992 D13 3.02773 -0.00298 0.00000 -0.01346 -0.01351 3.01422 D14 0.81790 0.00210 0.00000 0.01874 0.01886 0.83676 D15 -3.13462 -0.00233 0.00000 -0.02198 -0.02167 3.12690 D16 -1.12398 -0.00283 0.00000 -0.01803 -0.01802 -1.14200 D17 2.84982 0.00168 0.00000 0.02267 0.02288 2.87270 D18 -1.10270 -0.00276 0.00000 -0.01804 -0.01765 -1.12035 D19 0.90794 -0.00326 0.00000 -0.01409 -0.01400 0.89394 D20 -0.58693 -0.00322 0.00000 0.01124 0.01106 -0.57587 D21 -2.74967 -0.00349 0.00000 -0.00006 -0.00007 -2.74974 D22 1.52833 -0.00320 0.00000 0.00297 0.00294 1.53126 D23 1.17342 0.00265 0.00000 0.02739 0.02696 1.20038 D24 -0.98932 0.00238 0.00000 0.01609 0.01584 -0.97349 D25 -2.99451 0.00267 0.00000 0.01912 0.01884 -2.97567 D26 2.95976 0.00120 0.00000 0.01830 0.01815 2.97792 D27 0.79702 0.00093 0.00000 0.00700 0.00703 0.80405 D28 -1.20817 0.00122 0.00000 0.01003 0.01003 -1.19813 D29 1.15988 -0.00333 0.00000 -0.01116 -0.01147 1.14842 D30 -1.80827 -0.00098 0.00000 0.02038 0.02024 -1.78803 D31 2.95406 0.00062 0.00000 0.01168 0.01138 2.96545 D32 -0.01409 0.00297 0.00000 0.04322 0.04309 0.02900 D33 -0.61591 -0.00369 0.00000 0.00945 0.00927 -0.60664 D34 2.69913 -0.00134 0.00000 0.04099 0.04098 2.74010 D35 -1.01668 0.00249 0.00000 0.01743 0.01718 -0.99951 D36 1.31419 -0.00196 0.00000 -0.02340 -0.02346 1.29073 D37 -3.02730 0.00299 0.00000 0.01345 0.01350 -3.01379 D38 3.13502 0.00234 0.00000 0.02201 0.02169 -3.12647 D39 -0.81729 -0.00211 0.00000 -0.01882 -0.01895 -0.83624 D40 1.12441 0.00284 0.00000 0.01802 0.01802 1.14242 D41 1.10311 0.00276 0.00000 0.01805 0.01765 1.12076 D42 -2.84921 -0.00168 0.00000 -0.02278 -0.02299 -2.87219 D43 -0.90751 0.00326 0.00000 0.01407 0.01398 -0.89353 D44 2.74949 0.00349 0.00000 0.00008 0.00010 2.74959 D45 -1.52849 0.00320 0.00000 -0.00295 -0.00291 -1.53140 D46 0.58676 0.00322 0.00000 -0.01122 -0.01104 0.57572 D47 0.98950 -0.00238 0.00000 -0.01612 -0.01586 0.97364 D48 2.99470 -0.00267 0.00000 -0.01915 -0.01887 2.97583 D49 -1.17323 -0.00265 0.00000 -0.02742 -0.02699 -1.20023 D50 -0.79657 -0.00094 0.00000 -0.00713 -0.00716 -0.80373 D51 1.20863 -0.00123 0.00000 -0.01017 -0.01017 1.19846 D52 -2.95931 -0.00120 0.00000 -0.01844 -0.01829 -2.97759 D53 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D54 -1.80658 -0.00098 0.00000 0.02193 0.02162 -1.78496 D55 1.93317 0.00478 0.00000 0.01816 0.01791 1.95108 D56 1.80666 0.00098 0.00000 -0.02198 -0.02167 1.78499 D57 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00026 D58 -2.54312 0.00576 0.00000 -0.00384 -0.00378 -2.54689 D59 -1.93372 -0.00478 0.00000 -0.01807 -0.01782 -1.95153 D60 2.54312 -0.00576 0.00000 0.00385 0.00379 2.54691 D61 -0.00031 0.00000 0.00000 0.00008 0.00008 -0.00023 D62 -1.95614 -0.00009 0.00000 0.01346 0.01343 -1.94272 D63 2.71061 -0.00651 0.00000 -0.00809 -0.00834 2.70227 D64 0.03632 0.00082 0.00000 0.01259 0.01250 0.04882 D65 1.95644 0.00009 0.00000 -0.01352 -0.01349 1.94295 D66 -0.03583 -0.00082 0.00000 -0.01271 -0.01262 -0.04845 D67 -2.71077 0.00651 0.00000 0.00812 0.00837 -2.70239 D68 -1.72204 0.00041 0.00000 -0.02537 -0.02539 -1.74743 D69 2.53201 0.00023 0.00000 -0.02015 -0.02024 2.51176 D70 0.46307 -0.00052 0.00000 -0.01902 -0.01928 0.44379 D71 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D72 2.15620 -0.00034 0.00000 0.00921 0.00936 2.16556 D73 -2.09889 0.00001 0.00000 0.00938 0.00943 -2.08946 D74 -2.15606 0.00034 0.00000 -0.00922 -0.00937 -2.16543 D75 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D76 2.02817 0.00035 0.00000 0.00018 0.00008 2.02824 D77 2.09902 -0.00001 0.00000 -0.00940 -0.00945 2.08958 D78 -2.02804 -0.00035 0.00000 -0.00017 -0.00007 -2.02811 D79 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D80 -0.50816 0.00079 0.00000 0.02369 0.02382 -0.48434 D81 1.20957 0.00071 0.00000 0.02209 0.02219 1.23175 D82 1.72150 -0.00041 0.00000 0.02542 0.02544 1.74694 D83 -0.46361 0.00052 0.00000 0.01906 0.01931 -0.44430 D84 -2.53255 -0.00023 0.00000 0.02019 0.02028 -2.51227 D85 0.50844 -0.00079 0.00000 -0.02370 -0.02383 0.48460 D86 -1.20887 -0.00071 0.00000 -0.02210 -0.02220 -1.23107 D87 0.05698 0.00152 0.00000 0.02049 0.02053 0.07750 D88 -1.98705 -0.00038 0.00000 0.00159 0.00169 -1.98536 D89 2.08543 0.00575 0.00000 0.05535 0.05567 2.14109 D90 -0.05716 -0.00152 0.00000 -0.02044 -0.02048 -0.07764 D91 1.98685 0.00038 0.00000 -0.00154 -0.00163 1.98522 D92 -2.08561 -0.00575 0.00000 -0.05530 -0.05562 -2.14123 D93 0.45620 0.00258 0.00000 0.01375 0.01390 0.47009 D94 1.56420 0.00246 0.00000 0.00750 0.00745 1.57165 D95 -1.56467 -0.00246 0.00000 -0.00745 -0.00740 -1.57207 D96 -0.45666 -0.00257 0.00000 -0.01370 -0.01384 -0.47051 D97 2.58734 0.00006 0.00000 0.00316 0.00326 2.59060 D98 -2.58784 -0.00006 0.00000 -0.00309 -0.00319 -2.59103 Item Value Threshold Converged? Maximum Force 0.015339 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121712 0.001800 NO RMS Displacement 0.031914 0.001200 NO Predicted change in Energy=-4.918343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072323 0.703349 -0.677496 2 6 0 1.134701 1.360248 0.108446 3 6 0 1.135646 -1.360166 0.107054 4 6 0 2.072731 -0.701822 -0.678265 5 1 0 2.656386 1.247766 -1.415456 6 1 0 2.657080 -1.245074 -1.416863 7 6 0 -0.689518 0.696315 -1.003043 8 1 0 -0.419331 1.383608 -1.784831 9 6 0 -0.689434 -0.695540 -1.003713 10 1 0 -0.419022 -1.382234 -1.785926 11 1 0 0.999874 -2.435940 0.004763 12 1 0 0.998489 2.436103 0.007492 13 6 0 0.710213 -0.776763 1.435398 14 1 0 -0.275377 -1.171362 1.723766 15 1 0 1.413179 -1.142996 2.201586 16 6 0 0.709715 0.775151 1.436210 17 1 0 -0.276109 1.168808 1.725063 18 1 0 1.412489 1.141037 2.202737 19 8 0 -1.746577 -1.153776 -0.211179 20 8 0 -1.746939 1.153625 -0.210284 21 6 0 -2.384172 -0.000385 0.350313 22 1 0 -2.237093 -0.000788 1.437224 23 1 0 -3.445373 -0.000443 0.066901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388653 0.000000 3 C 2.398119 2.720415 0.000000 4 C 1.405171 2.398113 1.388622 0.000000 5 H 1.087246 2.156491 3.381124 2.164485 0.000000 6 H 2.164476 3.381111 2.156463 1.087251 2.492840 7 C 2.780970 2.236960 2.965241 3.112922 3.416030 8 H 2.810210 2.449501 3.677700 3.432765 3.100795 9 C 3.112974 2.964899 2.237510 2.781279 3.891077 10 H 3.432939 3.677486 2.449663 2.810464 4.063531 11 H 3.386851 3.799996 1.089122 2.150515 4.281442 12 H 2.150527 1.089133 3.800051 3.386862 2.487077 13 C 2.917258 2.551041 1.511903 2.515878 4.001709 14 H 3.846075 3.317624 2.154157 3.391729 4.929719 15 H 3.483184 3.274907 2.123972 2.987170 4.510465 16 C 2.515872 1.511922 2.551011 2.917236 3.484952 17 H 3.391765 2.154178 3.317637 3.846074 4.297513 18 H 2.987088 2.123976 3.274835 3.483133 3.827530 19 O 4.272044 3.837218 2.907074 3.874216 5.157885 20 O 3.873990 2.906567 3.837857 4.272185 4.566243 21 C 4.627308 3.780514 3.781177 4.627523 5.484801 22 H 4.851692 3.871313 3.872032 4.851940 5.800242 23 H 5.611989 4.778104 4.778723 5.612190 6.402099 6 7 8 9 10 6 H 0.000000 7 C 3.891010 0.000000 8 H 4.063210 1.075437 0.000000 9 C 3.416407 1.391854 2.237399 0.000000 10 H 3.101197 2.237507 2.765842 1.075420 0.000000 11 H 2.487070 3.698749 4.450364 2.626744 2.515975 12 H 4.281446 2.626293 2.516025 3.698487 4.450324 13 C 3.484968 3.174145 4.038929 2.813338 3.466798 14 H 4.297475 3.330949 4.342678 2.799463 3.518954 15 H 3.827648 4.251359 5.062938 3.859423 4.394821 16 C 4.001696 2.813188 3.466997 3.173921 4.038628 17 H 4.929718 2.799414 3.519376 3.330593 4.342266 18 H 4.510436 3.859176 4.394895 4.251166 5.062682 19 O 4.566641 2.273161 3.267458 1.398443 2.072299 20 O 5.158001 1.398478 2.072350 2.273160 3.267505 21 C 5.485105 2.277897 3.214790 2.277886 3.214784 22 H 5.800603 2.972515 3.949993 2.972558 3.949996 23 H 6.402390 3.037267 3.808076 3.037199 3.808033 11 12 13 14 15 11 H 0.000000 12 H 4.872044 0.000000 13 C 2.209861 3.527680 0.000000 14 H 2.486039 4.193105 1.100114 0.000000 15 H 2.582355 4.218527 1.102422 1.755089 0.000000 16 C 3.527654 2.209838 1.551915 2.200456 2.181731 17 H 4.193062 2.486098 2.200450 2.340170 2.902620 18 H 4.218542 2.582187 2.181732 2.902669 2.284033 19 O 3.038679 4.524427 2.981471 2.430792 3.975627 20 O 4.525064 3.038018 3.531609 3.363274 4.591071 21 C 4.183671 4.182869 3.369775 2.775712 4.376373 22 H 4.296495 4.295528 3.047745 2.302321 3.900433 23 H 5.069096 5.068352 4.443462 3.763659 5.428429 16 17 18 19 20 16 C 0.000000 17 H 1.100113 0.000000 18 H 1.102418 1.755080 0.000000 19 O 3.531008 3.362395 4.590518 0.000000 20 O 2.981498 2.430872 3.975527 2.307401 0.000000 21 C 3.369386 2.775045 4.375951 1.432519 1.432506 22 H 3.047254 2.301361 3.899900 2.070560 2.070556 23 H 4.443119 3.763095 5.428037 2.072055 2.072048 21 22 23 21 C 0.000000 22 H 1.096817 0.000000 23 H 1.098395 1.826944 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 2.067848 0.703257 -0.707921 2 6 0 1.141661 1.360224 0.091409 3 6 0 1.142506 -1.360191 0.090139 4 6 0 2.068204 -0.701913 -0.708625 5 1 0 2.641241 1.247620 -1.454242 6 1 0 2.641841 -1.245220 -1.455535 7 6 0 -0.698394 0.696290 -0.993663 8 1 0 -0.439473 1.383537 -1.779294 9 6 0 -0.698361 -0.695564 -0.994264 10 1 0 -0.439261 -1.382305 -1.780255 11 1 0 1.005244 -2.435965 -0.010131 12 1 0 1.004041 2.436078 -0.007626 13 6 0 0.736263 -0.776708 1.424443 14 1 0 -0.245084 -1.171263 1.726994 15 1 0 1.450179 -1.142924 2.180447 16 6 0 0.735822 0.775206 1.425185 17 1 0 -0.245728 1.168906 1.728184 18 1 0 1.449572 1.141108 2.181493 19 8 0 -1.743995 -1.153729 -0.186565 20 8 0 -1.744276 1.153672 -0.185781 21 6 0 -2.373404 -0.000291 0.383992 22 1 0 -2.210689 -0.000644 1.468672 23 1 0 -3.438576 -0.000331 0.115891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063384 1.0592190 0.9899676 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 656.3006472273 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 -0.006235 0.000014 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=164757868. 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) = -500.486814389 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.008261495 -0.006044384 0.001196227 2 6 -0.008637449 -0.000583809 -0.003670889 3 6 -0.008656040 0.000585575 -0.003669462 4 6 0.008258103 0.006053346 0.001190174 5 1 -0.000580892 0.000240664 -0.001146221 6 1 -0.000581397 -0.000239786 -0.001144457 7 6 0.000816286 0.009551530 0.009114289 8 1 -0.001637599 -0.002786736 -0.004247564 9 6 0.000819643 -0.009562314 0.009123509 10 1 -0.001631413 0.002792321 -0.004255691 11 1 0.002392513 -0.000229383 0.000485267 12 1 0.002386397 0.000222694 0.000480722 13 6 0.000204826 -0.002880012 0.004854582 14 1 0.003324105 -0.000536816 -0.001798072 15 1 -0.001506321 0.000582726 -0.001407397 16 6 0.000201799 0.002873823 0.004857376 17 1 0.003326686 0.000544117 -0.001797430 18 1 -0.001505013 -0.000582627 -0.001409330 19 8 -0.004068058 0.005746144 -0.001397395 20 8 -0.004058253 -0.005746170 -0.001403007 21 6 0.007252042 0.000003676 -0.007832972 22 1 -0.003956220 -0.000003243 0.000137185 23 1 -0.000425240 -0.000001336 0.003740556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562314 RMS 0.004102520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760181 RMS 0.001408938 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 0.00370 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 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55591 -0.55566 -0.18265 0.18262 -0.14312 D67 R13 D56 D54 D6 1 0.14310 0.13455 0.11439 -0.11437 0.11013 RFO step: Lambda0=7.670832048D-04 Lambda=-3.68855068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752392 RMS(Int)= 0.00035353 Iteration 2 RMS(Cart)= 0.00034741 RMS(Int)= 0.00016655 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 0.00575 0.00000 -0.00477 -0.00490 2.61927 R2 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22724 0.00084 0.00000 0.12865 0.12879 4.35603 R5 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R6 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R7 2.62412 0.00576 0.00000 -0.00471 -0.00484 2.61927 R8 4.22828 0.00083 0.00000 0.12804 0.12818 4.35646 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85708 0.00125 0.00000 0.00510 0.00514 2.86223 R11 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R12 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R13 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R14 2.64274 -0.00220 0.00000 -0.01148 -0.01148 2.63126 R15 2.03225 0.00090 0.00000 0.00292 0.00292 2.03517 R16 2.64268 -0.00220 0.00000 -0.01143 -0.01142 2.63125 R17 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.35076 0.00153 0.00000 0.07351 0.07351 4.42426 R21 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34894 0.00153 0.00000 0.07411 0.07411 4.42305 R24 2.70707 -0.00402 0.00000 -0.01496 -0.01507 2.69200 R25 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 2.06412 -0.00015 0.00000 0.00348 0.00335 2.06747 A2 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A3 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A4 1.70016 0.00292 0.00000 0.02255 0.02242 1.72258 A5 2.09355 -0.00069 0.00000 -0.01166 -0.01209 2.08146 A6 2.09875 -0.00030 0.00000 0.00096 0.00120 2.09994 A7 1.71645 0.00018 0.00000 0.01630 0.01653 1.73298 A8 1.66320 -0.00130 0.00000 -0.02540 -0.02536 1.63783 A9 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A10 1.70002 0.00292 0.00000 0.02265 0.02253 1.72255 A11 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08145 A12 2.09882 -0.00030 0.00000 0.00092 0.00115 2.09997 A13 1.71640 0.00018 0.00000 0.01640 0.01663 1.73303 A14 1.66294 -0.00130 0.00000 -0.02528 -0.02525 1.63770 A15 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A16 2.06416 -0.00015 0.00000 0.00345 0.00332 2.06749 A17 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A18 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A19 1.53743 0.00144 0.00000 0.00820 0.00770 1.54514 A20 1.87234 -0.00033 0.00000 -0.00658 -0.00656 1.86577 A21 1.81099 0.00234 0.00000 0.03134 0.03126 1.84225 A22 2.26363 -0.00235 0.00000 -0.03641 -0.03623 2.22740 A23 1.97476 0.00160 0.00000 0.02146 0.02098 1.99574 A24 1.90427 -0.00096 0.00000 -0.00062 -0.00085 1.90341 A25 1.87219 -0.00033 0.00000 -0.00647 -0.00645 1.86573 A26 1.53710 0.00144 0.00000 0.00840 0.00790 1.54501 A27 1.81103 0.00234 0.00000 0.03140 0.03132 1.84236 A28 2.26387 -0.00235 0.00000 -0.03660 -0.03642 2.22744 A29 1.90430 -0.00096 0.00000 -0.00065 -0.00089 1.90341 A30 1.97475 0.00161 0.00000 0.02148 0.02099 1.99574 A31 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A32 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A33 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.93720 0.00030 0.00000 0.01026 0.01013 1.94733 A36 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A37 2.15121 0.00000 0.00000 0.00518 0.00500 2.15621 A38 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A39 1.92196 -0.00001 0.00000 -0.00740 -0.00715 1.91482 A40 1.87863 0.00009 0.00000 -0.00034 -0.00038 1.87825 A41 1.93720 0.00030 0.00000 0.01026 0.01012 1.94732 A42 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A43 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15182 0.00000 0.00000 0.00499 0.00481 2.15663 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90545 -0.00011 0.00000 0.01091 0.01096 1.91641 A49 1.90587 0.00048 0.00000 0.01018 0.01011 1.91597 A50 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91639 A51 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A52 1.96627 -0.00221 0.00000 -0.04332 -0.04329 1.92298 A53 1.06648 -0.00019 0.00000 -0.00780 -0.00788 1.05860 A54 1.81087 -0.00015 0.00000 -0.00272 -0.00271 1.80816 A55 1.81112 -0.00015 0.00000 -0.00278 -0.00277 1.80835 D1 -1.14856 0.00144 0.00000 0.00817 0.00829 -1.14027 D2 -2.96572 -0.00042 0.00000 -0.02207 -0.02178 -2.98750 D3 0.60686 0.00163 0.00000 -0.00770 -0.00758 0.59928 D4 1.78780 0.00026 0.00000 -0.02878 -0.02877 1.75904 D5 -0.02936 -0.00160 0.00000 -0.05902 -0.05884 -0.08820 D6 -2.73996 0.00045 0.00000 -0.04466 -0.04464 -2.78460 D7 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00006 D8 2.93768 -0.00118 0.00000 -0.03703 -0.03719 2.90049 D9 -2.93788 0.00118 0.00000 0.03717 0.03733 -2.90055 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -1.29021 0.00100 0.00000 0.02558 0.02563 -1.26459 D12 0.99992 -0.00104 0.00000 -0.01180 -0.01165 0.98827 D13 3.01422 -0.00118 0.00000 -0.00081 -0.00089 3.01332 D14 0.83676 0.00107 0.00000 0.02315 0.02339 0.86015 D15 3.12690 -0.00097 0.00000 -0.01422 -0.01389 3.11301 D16 -1.14200 -0.00111 0.00000 -0.00323 -0.00313 -1.14513 D17 2.87270 0.00103 0.00000 0.02566 0.02580 2.89850 D18 -1.12035 -0.00101 0.00000 -0.01171 -0.01148 -1.13182 D19 0.89394 -0.00115 0.00000 -0.00073 -0.00071 0.89323 D20 -0.57587 -0.00147 0.00000 0.00843 0.00831 -0.56756 D21 -2.74974 -0.00157 0.00000 0.00072 0.00074 -2.74900 D22 1.53126 -0.00147 0.00000 0.00520 0.00515 1.53642 D23 1.20038 0.00110 0.00000 0.01957 0.01936 1.21974 D24 -0.97349 0.00100 0.00000 0.01186 0.01178 -0.96171 D25 -2.97567 0.00111 0.00000 0.01634 0.01620 -2.95947 D26 2.97792 0.00069 0.00000 0.02603 0.02602 3.00393 D27 0.80405 0.00059 0.00000 0.01832 0.01844 0.82249 D28 -1.19813 0.00070 0.00000 0.02280 0.02286 -1.17528 D29 1.14842 -0.00144 0.00000 -0.00813 -0.00824 1.14018 D30 -1.78803 -0.00026 0.00000 0.02886 0.02885 -1.75918 D31 2.96545 0.00042 0.00000 0.02229 0.02200 2.98745 D32 0.02900 0.00160 0.00000 0.05928 0.05909 0.08809 D33 -0.60664 -0.00163 0.00000 0.00756 0.00744 -0.59920 D34 2.74010 -0.00045 0.00000 0.04455 0.04453 2.78463 D35 -0.99951 0.00104 0.00000 0.01171 0.01157 -0.98793 D36 1.29073 -0.00100 0.00000 -0.02576 -0.02581 1.26492 D37 -3.01379 0.00118 0.00000 0.00070 0.00078 -3.01302 D38 -3.12647 0.00097 0.00000 0.01413 0.01380 -3.11267 D39 -0.83624 -0.00107 0.00000 -0.02334 -0.02358 -0.85982 D40 1.14242 0.00111 0.00000 0.00312 0.00301 1.14543 D41 1.12076 0.00101 0.00000 0.01163 0.01139 1.13215 D42 -2.87219 -0.00103 0.00000 -0.02585 -0.02599 -2.89818 D43 -0.89353 0.00115 0.00000 0.00061 0.00060 -0.89293 D44 2.74959 0.00157 0.00000 -0.00062 -0.00064 2.74895 D45 -1.53140 0.00147 0.00000 -0.00511 -0.00506 -1.53647 D46 0.57572 0.00147 0.00000 -0.00833 -0.00821 0.56751 D47 0.97364 -0.00100 0.00000 -0.01195 -0.01187 0.96177 D48 2.97583 -0.00111 0.00000 -0.01644 -0.01629 2.95954 D49 -1.20023 -0.00110 0.00000 -0.01966 -0.01944 -1.21966 D50 -0.80373 -0.00059 0.00000 -0.01857 -0.01869 -0.82243 D51 1.19846 -0.00070 0.00000 -0.02306 -0.02312 1.17535 D52 -2.97759 -0.00069 0.00000 -0.02628 -0.02626 -3.00386 D53 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00017 D54 -1.78496 -0.00053 0.00000 0.01255 0.01251 -1.77245 D55 1.95108 0.00209 0.00000 0.03293 0.03275 1.98382 D56 1.78499 0.00053 0.00000 -0.01274 -0.01270 1.77230 D57 0.00026 0.00000 0.00000 -0.00024 -0.00024 0.00002 D58 -2.54689 0.00262 0.00000 0.02014 0.02000 -2.52689 D59 -1.95153 -0.00209 0.00000 -0.03271 -0.03253 -1.98406 D60 2.54691 -0.00262 0.00000 -0.02022 -0.02007 2.52684 D61 -0.00023 0.00000 0.00000 0.00016 0.00016 -0.00007 D62 -1.94272 0.00021 0.00000 0.01917 0.01910 -1.92362 D63 2.70227 -0.00289 0.00000 -0.00986 -0.01037 2.69190 D64 0.04882 0.00057 0.00000 0.02673 0.02675 0.07557 D65 1.94295 -0.00021 0.00000 -0.01929 -0.01921 1.92374 D66 -0.04845 -0.00057 0.00000 -0.02699 -0.02701 -0.07546 D67 -2.70239 0.00289 0.00000 0.00999 0.01051 -2.69188 D68 -1.74743 -0.00017 0.00000 -0.02723 -0.02727 -1.77470 D69 2.51176 -0.00020 0.00000 -0.02300 -0.02311 2.48865 D70 0.44379 -0.00046 0.00000 -0.02539 -0.02562 0.41817 D71 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D72 2.16556 -0.00007 0.00000 -0.00202 -0.00193 2.16362 D73 -2.08946 0.00004 0.00000 0.00207 0.00211 -2.08735 D74 -2.16543 0.00007 0.00000 0.00195 0.00186 -2.16357 D75 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D76 2.02824 0.00011 0.00000 0.00406 0.00401 2.03225 D77 2.08958 -0.00004 0.00000 -0.00214 -0.00218 2.08739 D78 -2.02811 -0.00011 0.00000 -0.00411 -0.00407 -2.03218 D79 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D80 -0.48434 0.00060 0.00000 0.03143 0.03142 -0.45292 D81 1.23175 0.00048 0.00000 0.02835 0.02835 1.26010 D82 1.74694 0.00017 0.00000 0.02744 0.02747 1.77442 D83 -0.44430 0.00046 0.00000 0.02559 0.02581 -0.41848 D84 -2.51227 0.00020 0.00000 0.02320 0.02331 -2.48895 D85 0.48460 -0.00060 0.00000 -0.03153 -0.03152 0.45308 D86 -1.23107 -0.00048 0.00000 -0.02854 -0.02854 -1.25961 D87 0.07750 0.00102 0.00000 0.04314 0.04331 0.12081 D88 -1.98536 0.00028 0.00000 0.02248 0.02250 -1.96287 D89 2.14109 0.00278 0.00000 0.06259 0.06265 2.20374 D90 -0.07764 -0.00102 0.00000 -0.04304 -0.04321 -0.12085 D91 1.98522 -0.00028 0.00000 -0.02236 -0.02238 1.96284 D92 -2.14123 -0.00278 0.00000 -0.06249 -0.06255 -2.20378 D93 0.47009 0.00106 0.00000 0.01270 0.01274 0.48283 D94 1.57165 0.00082 0.00000 0.00376 0.00373 1.57538 D95 -1.57207 -0.00081 0.00000 -0.00361 -0.00358 -1.57565 D96 -0.47051 -0.00106 0.00000 -0.01255 -0.01259 -0.48310 D97 2.59060 0.00012 0.00000 0.00456 0.00459 2.59519 D98 -2.59103 -0.00012 0.00000 -0.00439 -0.00442 -2.59545 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117903 0.001800 NO RMS Displacement 0.027482 0.001200 NO Predicted change in Energy=-1.623547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111409 0.704286 -0.658124 2 6 0 1.169631 1.364083 0.115752 3 6 0 1.170373 -1.363914 0.114295 4 6 0 2.111764 -0.702768 -0.658899 5 1 0 2.676782 1.245586 -1.414202 6 1 0 2.677407 -1.242946 -1.415578 7 6 0 -0.731512 0.694224 -1.002495 8 1 0 -0.455268 1.352040 -1.809232 9 6 0 -0.731339 -0.693524 -1.003133 10 1 0 -0.454927 -1.350568 -1.810440 11 1 0 1.062148 -2.442895 0.014055 12 1 0 1.060880 2.443125 0.016745 13 6 0 0.721382 -0.779884 1.437701 14 1 0 -0.261629 -1.183153 1.705064 15 1 0 1.411025 -1.142735 2.212433 16 6 0 0.720969 0.778370 1.438533 17 1 0 -0.262249 1.180820 1.706369 18 1 0 1.410442 1.140759 2.213632 19 8 0 -1.797642 -1.148655 -0.232013 20 8 0 -1.797985 1.148382 -0.231028 21 6 0 -2.415324 -0.000471 0.341978 22 1 0 -2.263502 -0.000903 1.429209 23 1 0 -3.488956 -0.000532 0.109272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386060 0.000000 3 C 2.399923 2.727998 0.000000 4 C 1.407054 2.399911 1.386059 0.000000 5 H 1.088259 2.150885 3.378618 2.164673 0.000000 6 H 2.164672 3.378604 2.150882 1.088259 2.488532 7 C 2.863720 2.305111 3.016674 3.186513 3.477064 8 H 2.886601 2.519128 3.703927 3.483555 3.158658 9 C 3.186553 3.016511 2.305337 2.863881 3.942640 10 H 3.483725 3.703882 2.519203 2.886797 4.087129 11 H 3.384896 3.809853 1.089018 2.140702 4.272218 12 H 2.140705 1.089018 3.809863 3.384892 2.468370 13 C 2.920174 2.558333 1.514625 2.516911 4.007426 14 H 3.844267 3.326083 2.147988 3.384093 4.925733 15 H 3.484554 3.276962 2.123444 2.988169 4.523129 16 C 2.516899 1.514631 2.558311 2.920154 3.490214 17 H 3.384104 2.148005 3.326076 3.844260 4.287198 18 H 2.988118 2.123432 3.276925 3.484520 3.843929 19 O 4.346911 3.903781 2.995894 3.957841 5.210607 20 O 3.957649 2.995585 3.904104 4.346949 4.629567 21 C 4.689157 3.842537 3.842922 4.689297 5.528686 22 H 4.898376 3.921066 3.921517 4.898547 5.834820 23 H 5.696468 4.854344 4.854708 5.696603 6.472257 6 7 8 9 10 6 H 0.000000 7 C 3.942587 0.000000 8 H 4.086878 1.076967 0.000000 9 C 3.477286 1.387748 2.215929 0.000000 10 H 3.158958 2.215954 2.702608 1.076965 0.000000 11 H 2.468357 3.753945 4.475316 2.703991 2.612179 12 H 4.272216 2.703734 2.612157 3.753767 4.475309 13 C 3.490223 3.199758 4.058593 2.841747 3.501400 14 H 4.287180 3.328094 4.337623 2.791898 3.524792 15 H 3.843985 4.277925 5.087311 3.889907 4.439423 16 C 4.007408 2.841725 3.501515 3.199595 4.058441 17 H 4.925725 2.791940 3.525056 3.327855 4.337395 18 H 4.523098 3.889838 4.439476 4.277780 5.087187 19 O 4.629879 2.264172 3.247007 1.392398 2.082086 20 O 5.210637 1.392402 2.082088 2.264177 3.247013 21 C 5.528893 2.263941 3.209175 2.263946 3.209178 22 H 5.835071 2.956920 3.948121 2.956947 3.948147 23 H 6.472464 3.053229 3.835801 3.053218 3.835782 11 12 13 14 15 11 H 0.000000 12 H 4.886021 0.000000 13 C 2.215512 3.538666 0.000000 14 H 2.489748 4.212996 1.095637 0.000000 15 H 2.577788 4.219246 1.098853 1.748379 0.000000 16 C 3.538656 2.215498 1.558254 2.210002 2.183058 17 H 4.212987 2.489761 2.209994 2.363973 2.907724 18 H 4.219244 2.577725 2.183057 2.907753 2.283494 19 O 3.148652 4.597163 3.044572 2.472407 4.033720 20 O 4.597575 3.148152 3.584700 3.397778 4.638692 21 C 4.262133 4.261565 3.412773 2.809830 4.409571 22 H 4.361872 4.361174 3.084868 2.341219 3.926750 23 H 5.165922 5.165369 4.483198 3.789563 5.453231 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098852 1.748375 0.000000 19 O 3.584348 3.397236 4.638362 0.000000 20 O 3.044581 2.472457 4.033662 2.297036 0.000000 21 C 3.412531 2.809403 4.409307 1.424543 1.424537 22 H 3.084545 2.340577 3.926395 2.072201 2.072185 23 H 4.482979 3.789189 5.452979 2.072488 2.072485 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098561 1.801103 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 2.103496 0.703933 -0.716232 2 6 0 1.183316 1.364012 0.082972 3 6 0 1.183773 -1.363986 0.082173 4 6 0 2.103703 -0.703120 -0.716667 5 1 0 2.648007 1.244993 -1.487639 6 1 0 2.648370 -1.243540 -1.488413 7 6 0 -0.747788 0.694061 -0.982643 8 1 0 -0.493674 1.351652 -1.796803 9 6 0 -0.747757 -0.693687 -0.982942 10 1 0 -0.493609 -1.350956 -1.797350 11 1 0 1.072747 -2.442981 -0.014799 12 1 0 1.071992 2.443040 -0.013288 13 6 0 0.771233 -0.779587 1.417229 14 1 0 -0.204127 -1.182695 1.711503 15 1 0 1.481794 -1.142315 2.172881 16 6 0 0.770983 0.778667 1.417686 17 1 0 -0.204499 1.181278 1.712238 18 1 0 1.481449 1.141180 2.173529 19 8 0 -1.792591 -1.148525 -0.182806 20 8 0 -1.792700 1.148512 -0.182383 21 6 0 -2.394225 -0.000140 0.407594 22 1 0 -2.212695 -0.000320 1.490262 23 1 0 -3.473825 -0.000155 0.204368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097738 1.0247929 0.9593759 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 652.1167346910 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000098 -0.005303 0.000028 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=164757868. 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) = -500.488546764 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.001322464 -0.000252187 -0.000003094 2 6 -0.000990212 0.000060038 -0.000511236 3 6 -0.000989364 -0.000056879 -0.000514013 4 6 0.001317404 0.000250759 -0.000000912 5 1 0.000001974 -0.000008967 -0.000053289 6 1 0.000001903 0.000008872 -0.000053303 7 6 0.000534417 0.001378352 0.001109310 8 1 -0.000290515 -0.000355791 -0.000552179 9 6 0.000532649 -0.001380222 0.001106245 10 1 -0.000289720 0.000357274 -0.000551683 11 1 0.000296311 -0.000081959 0.000329119 12 1 0.000296219 0.000081664 0.000327834 13 6 0.000470372 0.000035391 0.000446567 14 1 0.000231217 -0.000221471 -0.000408589 15 1 -0.000004441 0.000012533 0.000041648 16 6 0.000469665 -0.000036557 0.000448819 17 1 0.000233477 0.000225001 -0.000409395 18 1 -0.000004971 -0.000013004 0.000041754 19 8 -0.001351278 0.000041558 -0.000355737 20 8 -0.001352293 -0.000041583 -0.000356963 21 6 -0.000132029 0.000000137 -0.000640936 22 1 -0.000253775 -0.000002757 0.000344680 23 1 -0.000049473 -0.000000202 0.000215353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380222 RMS 0.000542903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014259 RMS 0.000248877 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 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30386 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.55816 0.55802 0.17999 -0.17995 -0.14543 D63 R13 D54 D56 D33 1 0.14541 -0.13255 0.11201 -0.11199 0.10535 RFO step: Lambda0=3.120837503D-06 Lambda=-2.23754711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857999 RMS(Int)= 0.00007715 Iteration 2 RMS(Cart)= 0.00006910 RMS(Int)= 0.00004383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35603 0.00064 0.00000 0.02360 0.02363 4.37965 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R7 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R8 4.35646 0.00064 0.00000 0.02325 0.02328 4.37973 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63126 0.00053 0.00000 0.00102 0.00109 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42426 0.00052 0.00000 -0.00088 -0.00090 4.42337 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42305 0.00052 0.00000 0.00013 0.00012 4.42317 R24 2.69200 -0.00013 0.00000 0.00079 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69275 R26 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72258 0.00058 0.00000 0.00436 0.00438 1.72696 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 2.09994 -0.00011 0.00000 -0.00060 -0.00061 2.09934 A7 1.73298 0.00002 0.00000 0.00630 0.00629 1.73927 A8 1.63783 -0.00025 0.00000 -0.00366 -0.00367 1.63416 A9 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A10 1.72255 0.00058 0.00000 0.00440 0.00442 1.72697 A11 2.08145 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A12 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09934 A13 1.73303 0.00002 0.00000 0.00628 0.00627 1.73931 A14 1.63770 -0.00025 0.00000 -0.00356 -0.00357 1.63412 A15 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A16 2.06749 -0.00010 0.00000 0.00026 0.00025 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00007 0.00000 0.00010 0.00010 2.09926 A19 1.54514 0.00016 0.00000 -0.00010 -0.00014 1.54500 A20 1.86577 -0.00010 0.00000 -0.00146 -0.00147 1.86431 A21 1.84225 0.00054 0.00000 0.01952 0.01955 1.86180 A22 2.22740 -0.00024 0.00000 -0.00791 -0.00791 2.21949 A23 1.99574 0.00010 0.00000 -0.00079 -0.00085 1.99489 A24 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A25 1.86573 -0.00010 0.00000 -0.00143 -0.00143 1.86430 A26 1.54501 0.00016 0.00000 0.00002 -0.00002 1.54499 A27 1.84236 0.00054 0.00000 0.01947 0.01951 1.86186 A28 2.22744 -0.00024 0.00000 -0.00796 -0.00796 2.21948 A29 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A30 1.99574 0.00010 0.00000 -0.00080 -0.00087 1.99488 A31 1.91480 0.00000 0.00000 -0.00490 -0.00493 1.90987 A32 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A33 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A34 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A35 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A36 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A37 2.15621 0.00021 0.00000 -0.00145 -0.00148 2.15473 A38 1.96726 0.00007 0.00000 0.00049 0.00050 1.96776 A39 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A40 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A41 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A42 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A43 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A44 2.15663 0.00021 0.00000 -0.00181 -0.00183 2.15479 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A48 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A49 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A50 1.91639 -0.00023 0.00000 0.00260 0.00271 1.91911 A51 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A52 1.92298 0.00018 0.00000 -0.00303 -0.00309 1.91989 A53 1.05860 -0.00018 0.00000 0.00271 0.00270 1.06130 A54 1.80816 0.00013 0.00000 0.01448 0.01444 1.82261 A55 1.80835 0.00013 0.00000 0.01433 0.01428 1.82264 D1 -1.14027 0.00022 0.00000 0.00131 0.00131 -1.13895 D2 -2.98750 -0.00015 0.00000 -0.00871 -0.00870 -2.99620 D3 0.59928 0.00025 0.00000 -0.00048 -0.00049 0.59879 D4 1.75904 0.00012 0.00000 -0.00006 -0.00006 1.75898 D5 -0.08820 -0.00025 0.00000 -0.01008 -0.01007 -0.09827 D6 -2.78460 0.00015 0.00000 -0.00185 -0.00186 -2.78646 D7 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D8 2.90049 -0.00009 0.00000 -0.00126 -0.00126 2.89923 D9 -2.90055 0.00009 0.00000 0.00133 0.00133 -2.89923 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.26459 0.00010 0.00000 0.00688 0.00689 -1.25770 D12 0.98827 -0.00011 0.00000 -0.00190 -0.00190 0.98637 D13 3.01332 -0.00010 0.00000 0.00577 0.00575 3.01907 D14 0.86015 0.00022 0.00000 0.00921 0.00924 0.86938 D15 3.11301 0.00001 0.00000 0.00043 0.00045 3.11345 D16 -1.14513 0.00002 0.00000 0.00810 0.00810 -1.13703 D17 2.89850 0.00017 0.00000 0.00756 0.00757 2.90608 D18 -1.13182 -0.00004 0.00000 -0.00123 -0.00122 -1.13304 D19 0.89323 -0.00003 0.00000 0.00644 0.00644 0.89967 D20 -0.56756 -0.00029 0.00000 0.00038 0.00038 -0.56718 D21 -2.74900 -0.00025 0.00000 0.00046 0.00046 -2.74854 D22 1.53642 -0.00027 0.00000 0.00179 0.00179 1.53821 D23 1.21974 0.00022 0.00000 0.00314 0.00315 1.22289 D24 -0.96171 0.00025 0.00000 0.00322 0.00324 -0.95847 D25 -2.95947 0.00023 0.00000 0.00456 0.00457 -2.95490 D26 3.00393 0.00011 0.00000 0.00805 0.00805 3.01198 D27 0.82249 0.00014 0.00000 0.00813 0.00814 0.83062 D28 -1.17528 0.00012 0.00000 0.00947 0.00947 -1.16581 D29 1.14018 -0.00022 0.00000 -0.00126 -0.00127 1.13891 D30 -1.75918 -0.00012 0.00000 0.00017 0.00017 -1.75901 D31 2.98745 0.00015 0.00000 0.00876 0.00875 2.99620 D32 0.08809 0.00025 0.00000 0.01019 0.01019 0.09828 D33 -0.59920 -0.00025 0.00000 0.00039 0.00040 -0.59880 D34 2.78463 -0.00015 0.00000 0.00183 0.00183 2.78647 D35 -0.98793 0.00011 0.00000 0.00165 0.00166 -0.98628 D36 1.26492 -0.00010 0.00000 -0.00714 -0.00714 1.25778 D37 -3.01302 0.00010 0.00000 -0.00600 -0.00599 -3.01900 D38 -3.11267 -0.00001 0.00000 -0.00068 -0.00070 -3.11337 D39 -0.85982 -0.00022 0.00000 -0.00947 -0.00950 -0.86932 D40 1.14543 -0.00002 0.00000 -0.00834 -0.00834 1.13709 D41 1.13215 0.00004 0.00000 0.00099 0.00098 1.13313 D42 -2.89818 -0.00017 0.00000 -0.00780 -0.00782 -2.90600 D43 -0.89293 0.00003 0.00000 -0.00667 -0.00667 -0.89960 D44 2.74895 0.00025 0.00000 -0.00042 -0.00043 2.74852 D45 -1.53647 0.00027 0.00000 -0.00177 -0.00177 -1.53824 D46 0.56751 0.00029 0.00000 -0.00035 -0.00036 0.56716 D47 0.96177 -0.00025 0.00000 -0.00329 -0.00331 0.95846 D48 2.95954 -0.00023 0.00000 -0.00464 -0.00465 2.95489 D49 -1.21966 -0.00022 0.00000 -0.00322 -0.00323 -1.22290 D50 -0.82243 -0.00014 0.00000 -0.00822 -0.00823 -0.83066 D51 1.17535 -0.00012 0.00000 -0.00957 -0.00957 1.16578 D52 -3.00386 -0.00011 0.00000 -0.00816 -0.00816 -3.01202 D53 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00004 D54 -1.77245 -0.00001 0.00000 0.00503 0.00504 -1.76741 D55 1.98382 0.00049 0.00000 0.02166 0.02167 2.00549 D56 1.77230 0.00001 0.00000 -0.00494 -0.00495 1.76734 D57 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D58 -2.52689 0.00050 0.00000 0.01659 0.01659 -2.51030 D59 -1.98406 -0.00049 0.00000 -0.02144 -0.02145 -2.00552 D60 2.52684 -0.00050 0.00000 -0.01654 -0.01654 2.51031 D61 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D62 -1.92362 0.00006 0.00000 0.01620 0.01614 -1.90748 D63 2.69190 -0.00041 0.00000 0.00716 0.00712 2.69902 D64 0.07557 0.00013 0.00000 0.02403 0.02404 0.09961 D65 1.92374 -0.00006 0.00000 -0.01632 -0.01627 1.90747 D66 -0.07546 -0.00013 0.00000 -0.02417 -0.02418 -0.09964 D67 -2.69188 0.00041 0.00000 -0.00718 -0.00714 -2.69902 D68 -1.77470 -0.00015 0.00000 -0.00478 -0.00475 -1.77945 D69 2.48865 -0.00013 0.00000 -0.00439 -0.00437 2.48428 D70 0.41817 -0.00011 0.00000 -0.00595 -0.00592 0.41225 D71 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D72 2.16362 0.00000 0.00000 -0.00419 -0.00422 2.15941 D73 -2.08735 0.00000 0.00000 -0.00234 -0.00235 -2.08970 D74 -2.16357 0.00000 0.00000 0.00416 0.00419 -2.15938 D75 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D76 2.03225 0.00000 0.00000 0.00182 0.00183 2.03408 D77 2.08739 0.00000 0.00000 0.00233 0.00235 2.08974 D78 -2.03218 0.00000 0.00000 -0.00186 -0.00187 -2.03406 D79 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D80 -0.45292 0.00014 0.00000 0.00668 0.00666 -0.44626 D81 1.26010 0.00019 0.00000 0.01601 0.01602 1.27612 D82 1.77442 0.00015 0.00000 0.00502 0.00498 1.77939 D83 -0.41848 0.00011 0.00000 0.00621 0.00618 -0.41230 D84 -2.48895 0.00013 0.00000 0.00464 0.00462 -2.48433 D85 0.45308 -0.00014 0.00000 -0.00683 -0.00680 0.44628 D86 -1.25961 -0.00019 0.00000 -0.01641 -0.01643 -1.27604 D87 0.12081 0.00025 0.00000 0.03860 0.03862 0.15943 D88 -1.96287 0.00043 0.00000 0.03500 0.03496 -1.92791 D89 2.20374 0.00038 0.00000 0.03724 0.03718 2.24092 D90 -0.12085 -0.00025 0.00000 -0.03855 -0.03857 -0.15942 D91 1.96284 -0.00043 0.00000 -0.03495 -0.03491 1.92793 D92 -2.20378 -0.00038 0.00000 -0.03718 -0.03713 -2.24091 D93 0.48283 0.00017 0.00000 -0.00286 -0.00300 0.47983 D94 1.57538 0.00002 0.00000 0.00419 0.00419 1.57957 D95 -1.57565 -0.00002 0.00000 -0.00394 -0.00394 -1.57959 D96 -0.48310 -0.00017 0.00000 0.00311 0.00325 -0.47985 D97 2.59519 0.00007 0.00000 -0.00340 -0.00347 2.59171 D98 -2.59545 -0.00007 0.00000 0.00365 0.00372 -2.59173 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043421 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.121900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118898 0.704757 -0.655717 2 6 0 1.176350 1.365053 0.117227 3 6 0 1.176907 -1.364811 0.115763 4 6 0 2.119189 -0.703296 -0.656467 5 1 0 2.684335 1.245439 -1.412268 6 1 0 2.684848 -1.242934 -1.413598 7 6 0 -0.740043 0.694780 -1.000583 8 1 0 -0.460934 1.346071 -1.812021 9 6 0 -0.739804 -0.694052 -1.001296 10 1 0 -0.460484 -1.344409 -1.813412 11 1 0 1.075164 -2.444945 0.020714 12 1 0 1.074155 2.445246 0.023333 13 6 0 0.726508 -0.779894 1.438731 14 1 0 -0.256823 -1.185621 1.700614 15 1 0 1.413503 -1.142842 2.215860 16 6 0 0.726204 0.778530 1.439569 17 1 0 -0.257283 1.183594 1.701899 18 1 0 1.413072 1.140907 2.217077 19 8 0 -1.820587 -1.148248 -0.248959 20 8 0 -1.820962 1.147837 -0.247760 21 6 0 -2.426981 -0.000611 0.338985 22 1 0 -2.256783 -0.001147 1.424449 23 1 0 -3.504568 -0.000677 0.127756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386301 0.000000 3 C 2.401175 2.729865 0.000000 4 C 1.408053 2.401170 1.386304 0.000000 5 H 1.088313 2.151204 3.379441 2.165223 0.000000 6 H 2.165221 3.379436 2.151205 1.088313 2.488373 7 C 2.879684 2.317613 3.027019 3.201288 3.492717 8 H 2.898941 2.530427 3.707797 3.491740 3.172168 9 C 3.201292 3.026988 2.317654 2.879729 3.956671 10 H 3.491783 3.707800 2.530451 2.899011 4.093667 11 H 3.386379 3.812564 1.089071 2.140538 4.273383 12 H 2.140538 1.089071 3.812563 3.386376 2.468434 13 C 2.920557 2.559205 1.515002 2.516999 4.007899 14 H 3.843160 3.326717 2.144632 3.381406 4.924480 15 H 3.486712 3.278726 2.125007 2.990227 4.525728 16 C 2.516995 1.515002 2.559201 2.920546 3.490739 17 H 3.381401 2.144625 3.326725 3.843159 4.284271 18 H 2.990211 2.125006 3.278707 3.486681 3.846970 19 O 4.372485 3.928411 3.027357 3.985710 5.232337 20 O 3.985630 3.027256 3.928456 4.372474 4.654385 21 C 4.706591 3.859821 3.859906 4.706629 5.544824 22 H 4.896119 3.919406 3.919498 4.896158 5.832288 23 H 5.721437 4.876098 4.876188 5.721479 6.498230 6 7 8 9 10 6 H 0.000000 7 C 3.956665 0.000000 8 H 4.093609 1.077271 0.000000 9 C 3.492779 1.388832 2.212949 0.000000 10 H 3.172265 2.212946 2.690480 1.077272 0.000000 11 H 2.468433 3.767744 4.482223 2.721074 2.633138 12 H 4.273380 2.721002 2.633098 3.767692 4.482213 13 C 3.490742 3.205572 4.061667 2.848013 3.507715 14 H 4.284277 3.326541 4.334713 2.788410 3.523503 15 H 3.846986 4.284872 5.092350 3.897209 4.448313 16 C 4.007888 2.848024 3.507740 3.205543 4.061648 17 H 4.924479 2.788441 3.523564 3.326506 4.334685 18 H 4.525694 3.897213 4.448328 4.284842 5.092332 19 O 4.654491 2.264788 3.242445 1.392982 2.082275 20 O 5.232331 1.392978 2.082278 2.264790 3.242445 21 C 5.544881 2.263575 3.210252 2.263577 3.210251 22 H 5.832346 2.943738 3.938884 2.943736 3.938881 23 H 6.498295 3.065845 3.852294 3.065852 3.852297 11 12 13 14 15 11 H 0.000000 12 H 4.890192 0.000000 13 C 2.214662 3.539172 0.000000 14 H 2.486394 4.215207 1.095508 0.000000 15 H 2.574610 4.218614 1.098919 1.748513 0.000000 16 C 3.539169 2.214664 1.558425 2.211872 2.183273 17 H 4.215222 2.486378 2.211875 2.369216 2.909981 18 H 4.218593 2.574622 2.183270 2.909986 2.283749 19 O 3.184262 4.622432 3.077609 2.499518 4.066289 20 O 4.622522 3.184095 3.612479 3.418731 4.666733 21 C 4.282650 4.282500 3.429464 2.822741 4.424553 22 H 4.364000 4.363841 3.083291 2.340745 3.924385 23 H 5.192288 5.192123 4.497538 3.798134 5.463711 16 17 18 19 20 16 C 0.000000 17 H 1.095509 0.000000 18 H 1.098919 1.748518 0.000000 19 O 3.612444 3.418663 4.666703 0.000000 20 O 3.077584 2.499508 4.066257 2.296086 0.000000 21 C 3.429420 2.822670 4.424511 1.424943 1.424943 22 H 3.083235 2.340639 3.924332 2.075187 2.075184 23 H 4.497494 3.798063 5.463667 2.072348 2.072348 21 22 23 21 C 0.000000 22 H 1.098726 0.000000 23 H 1.098094 1.799550 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 2.110552 0.704106 -0.723598 2 6 0 1.193992 1.364934 0.079555 3 6 0 1.194085 -1.364931 0.079405 4 6 0 2.110605 -0.703947 -0.723671 5 1 0 2.650925 1.244328 -1.498570 6 1 0 2.651016 -1.244045 -1.498702 7 6 0 -0.758173 0.694442 -0.974403 8 1 0 -0.505758 1.345295 -1.794885 9 6 0 -0.758168 -0.694389 -0.974446 10 1 0 -0.505763 -1.345185 -1.794977 11 1 0 1.089112 -2.445094 -0.011725 12 1 0 1.088932 2.445098 -0.011460 13 6 0 0.787457 -0.779300 1.416163 14 1 0 -0.186807 -1.184736 1.710390 15 1 0 1.499542 -1.141988 2.170493 16 6 0 0.787417 0.779125 1.416250 17 1 0 -0.186865 1.184480 1.710532 18 1 0 1.499498 1.141761 2.170609 19 8 0 -1.813735 -1.148041 -0.186806 20 8 0 -1.813721 1.148045 -0.186716 21 6 0 -2.400323 -0.000019 0.420171 22 1 0 -2.194577 -0.000059 1.499462 23 1 0 -3.484264 -0.000006 0.244438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093579 1.0139456 0.9497351 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 650.6373940513 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000117 -0.002113 0.000028 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=164757868. 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) = -500.488665582 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000038724 0.000063159 0.000007304 2 6 0.000352201 -0.000045308 -0.000026782 3 6 0.000353299 0.000046883 -0.000025788 4 6 -0.000042190 -0.000064626 0.000006565 5 1 0.000015719 0.000007101 0.000024509 6 1 0.000015865 -0.000007391 0.000024684 7 6 -0.000280842 -0.000243486 0.000055043 8 1 0.000051033 0.000006460 0.000045835 9 6 -0.000283872 0.000243149 0.000050175 10 1 0.000051544 -0.000006430 0.000046180 11 1 -0.000034889 0.000006083 0.000010901 12 1 -0.000034166 -0.000006021 0.000011647 13 6 0.000000039 0.000014497 0.000015975 14 1 -0.000010545 0.000089167 0.000076522 15 1 0.000023990 0.000003456 -0.000048299 16 6 -0.000000779 -0.000014066 0.000015746 17 1 -0.000009441 -0.000089710 0.000077240 18 1 0.000023438 -0.000002754 -0.000048422 19 8 -0.000161996 0.000157171 0.000212101 20 8 -0.000164925 -0.000157040 0.000209894 21 6 -0.000090946 0.000000023 -0.000600217 22 1 0.000195614 -0.000000161 -0.000111967 23 1 0.000070573 -0.000000157 -0.000028848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600217 RMS 0.000132714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322263 RMS 0.000061855 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 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30386 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56348 0.56320 0.17303 -0.17299 -0.14702 D63 R13 D54 D56 D3 1 0.14700 -0.13292 0.11389 -0.11384 -0.10520 RFO step: Lambda0=2.374939604D-06 Lambda=-7.94694610D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185971 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37965 0.00024 0.00000 -0.00239 -0.00239 4.37727 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R8 4.37973 0.00024 0.00000 -0.00237 -0.00237 4.37736 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63218 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42337 0.00003 0.00000 0.01157 0.01157 4.43494 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42317 0.00003 0.00000 0.01180 0.01180 4.43497 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A4 1.72696 0.00007 0.00000 0.00046 0.00046 1.72743 A5 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A6 2.09934 0.00002 0.00000 -0.00032 -0.00033 2.09901 A7 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73974 A8 1.63416 -0.00006 0.00000 0.00083 0.00084 1.63500 A9 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A10 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A11 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A12 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A13 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73976 A14 1.63412 -0.00006 0.00000 0.00085 0.00085 1.63497 A15 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A16 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A18 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A19 1.54500 -0.00007 0.00000 -0.00031 -0.00031 1.54469 A20 1.86431 -0.00002 0.00000 -0.00004 -0.00004 1.86427 A21 1.86180 0.00011 0.00000 0.00301 0.00301 1.86482 A22 2.21949 0.00003 0.00000 -0.00102 -0.00102 2.21846 A23 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A24 1.90250 -0.00002 0.00000 -0.00026 -0.00027 1.90223 A25 1.86430 -0.00002 0.00000 -0.00006 -0.00006 1.86424 A26 1.54499 -0.00007 0.00000 -0.00032 -0.00032 1.54467 A27 1.86186 0.00011 0.00000 0.00297 0.00296 1.86483 A28 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A29 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A30 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99473 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A33 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A34 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90738 A37 2.15473 0.00002 0.00000 0.00110 0.00109 2.15582 A38 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A39 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A40 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87966 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A43 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15479 0.00002 0.00000 0.00102 0.00101 2.15581 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A49 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A50 1.91911 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A51 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A52 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A53 1.06130 -0.00005 0.00000 -0.00403 -0.00403 1.05727 A54 1.82261 0.00011 0.00000 0.00109 0.00109 1.82369 A55 1.82264 0.00011 0.00000 0.00106 0.00105 1.82369 D1 -1.13895 0.00002 0.00000 0.00017 0.00017 -1.13879 D2 -2.99620 0.00000 0.00000 -0.00068 -0.00068 -2.99688 D3 0.59879 -0.00001 0.00000 0.00136 0.00136 0.60015 D4 1.75898 0.00003 0.00000 0.00094 0.00094 1.75992 D5 -0.09827 0.00001 0.00000 0.00009 0.00009 -0.09818 D6 -2.78646 0.00000 0.00000 0.00213 0.00213 -2.78433 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.89923 0.00001 0.00000 0.00074 0.00074 2.89998 D9 -2.89923 -0.00001 0.00000 -0.00075 -0.00075 -2.89998 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25770 0.00000 0.00000 0.00122 0.00122 -1.25648 D12 0.98637 0.00000 0.00000 0.00001 0.00001 0.98638 D13 3.01907 0.00002 0.00000 0.00115 0.00116 3.02023 D14 0.86938 0.00001 0.00000 0.00145 0.00145 0.87083 D15 3.11345 0.00001 0.00000 0.00024 0.00024 3.11369 D16 -1.13703 0.00003 0.00000 0.00138 0.00138 -1.13565 D17 2.90608 -0.00002 0.00000 0.00129 0.00129 2.90737 D18 -1.13304 -0.00002 0.00000 0.00008 0.00008 -1.13296 D19 0.89967 0.00000 0.00000 0.00122 0.00122 0.90089 D20 -0.56718 0.00000 0.00000 -0.00130 -0.00130 -0.56848 D21 -2.74854 0.00001 0.00000 -0.00057 -0.00057 -2.74911 D22 1.53821 -0.00002 0.00000 -0.00121 -0.00121 1.53700 D23 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22258 D24 -0.95847 0.00006 0.00000 0.00042 0.00042 -0.95805 D25 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D26 3.01198 -0.00001 0.00000 0.00058 0.00058 3.01256 D27 0.83062 0.00001 0.00000 0.00131 0.00131 0.83193 D28 -1.16581 -0.00002 0.00000 0.00067 0.00067 -1.16514 D29 1.13891 -0.00002 0.00000 -0.00014 -0.00014 1.13877 D30 -1.75901 -0.00003 0.00000 -0.00093 -0.00093 -1.75994 D31 2.99620 0.00000 0.00000 0.00067 0.00067 2.99687 D32 0.09828 -0.00001 0.00000 -0.00012 -0.00012 0.09816 D33 -0.59880 0.00001 0.00000 -0.00134 -0.00134 -0.60014 D34 2.78647 0.00000 0.00000 -0.00213 -0.00213 2.78434 D35 -0.98628 0.00000 0.00000 -0.00009 -0.00009 -0.98637 D36 1.25778 0.00000 0.00000 -0.00130 -0.00130 1.25648 D37 -3.01900 -0.00002 0.00000 -0.00122 -0.00122 -3.02022 D38 -3.11337 -0.00001 0.00000 -0.00031 -0.00031 -3.11368 D39 -0.86932 -0.00001 0.00000 -0.00151 -0.00151 -0.87083 D40 1.13709 -0.00003 0.00000 -0.00144 -0.00144 1.13565 D41 1.13313 0.00002 0.00000 -0.00016 -0.00016 1.13297 D42 -2.90600 0.00002 0.00000 -0.00136 -0.00136 -2.90736 D43 -0.89960 0.00000 0.00000 -0.00128 -0.00128 -0.90088 D44 2.74852 -0.00001 0.00000 0.00056 0.00055 2.74907 D45 -1.53824 0.00002 0.00000 0.00119 0.00119 -1.53705 D46 0.56716 0.00000 0.00000 0.00128 0.00128 0.56844 D47 0.95846 -0.00006 0.00000 -0.00042 -0.00043 0.95803 D48 2.95489 -0.00003 0.00000 0.00021 0.00021 2.95510 D49 -1.22290 -0.00005 0.00000 0.00030 0.00030 -1.22260 D50 -0.83066 -0.00001 0.00000 -0.00129 -0.00129 -0.83195 D51 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16512 D52 -3.01202 0.00001 0.00000 -0.00056 -0.00056 -3.01258 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 -1.76741 0.00010 0.00000 0.00098 0.00098 -1.76643 D55 2.00549 0.00011 0.00000 0.00335 0.00335 2.00884 D56 1.76734 -0.00010 0.00000 -0.00088 -0.00088 1.76647 D57 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D58 -2.51030 0.00001 0.00000 0.00243 0.00243 -2.50788 D59 -2.00552 -0.00011 0.00000 -0.00332 -0.00332 -2.00884 D60 2.51031 -0.00001 0.00000 -0.00239 -0.00239 2.50792 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.90748 -0.00008 0.00000 -0.00186 -0.00186 -1.90935 D63 2.69902 -0.00005 0.00000 -0.00291 -0.00291 2.69611 D64 0.09961 -0.00005 0.00000 -0.00047 -0.00047 0.09913 D65 1.90747 0.00008 0.00000 0.00185 0.00185 1.90933 D66 -0.09964 0.00005 0.00000 0.00050 0.00050 -0.09914 D67 -2.69902 0.00005 0.00000 0.00288 0.00288 -2.69615 D68 -1.77945 0.00005 0.00000 0.00540 0.00540 -1.77405 D69 2.48428 0.00004 0.00000 0.00515 0.00515 2.48943 D70 0.41225 0.00004 0.00000 0.00505 0.00505 0.41730 D71 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D72 2.15941 -0.00001 0.00000 0.00006 0.00006 2.15947 D73 -2.08970 0.00001 0.00000 0.00019 0.00019 -2.08951 D74 -2.15938 0.00001 0.00000 -0.00004 -0.00004 -2.15942 D75 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D76 2.03408 0.00002 0.00000 0.00014 0.00014 2.03423 D77 2.08974 -0.00001 0.00000 -0.00018 -0.00018 2.08956 D78 -2.03406 -0.00002 0.00000 -0.00012 -0.00012 -2.03418 D79 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D80 -0.44626 -0.00004 0.00000 -0.00511 -0.00511 -0.45136 D81 1.27612 0.00002 0.00000 -0.00516 -0.00516 1.27095 D82 1.77939 -0.00005 0.00000 -0.00538 -0.00538 1.77402 D83 -0.41230 -0.00004 0.00000 -0.00502 -0.00502 -0.41733 D84 -2.48433 -0.00004 0.00000 -0.00513 -0.00513 -2.48946 D85 0.44628 0.00004 0.00000 0.00509 0.00509 0.45137 D86 -1.27604 -0.00002 0.00000 0.00509 0.00509 -1.27095 D87 0.15943 -0.00006 0.00000 -0.00070 -0.00070 0.15873 D88 -1.92791 0.00007 0.00000 0.00087 0.00087 -1.92704 D89 2.24092 0.00002 0.00000 0.00036 0.00036 2.24129 D90 -0.15942 0.00006 0.00000 0.00069 0.00069 -0.15873 D91 1.92793 -0.00007 0.00000 -0.00089 -0.00089 1.92704 D92 -2.24091 -0.00002 0.00000 -0.00037 -0.00037 -2.24128 D93 0.47983 0.00003 0.00000 0.00170 0.00170 0.48153 D94 1.57957 0.00002 0.00000 -0.00217 -0.00217 1.57739 D95 -1.57959 -0.00002 0.00000 0.00222 0.00222 -1.57737 D96 -0.47985 -0.00003 0.00000 -0.00165 -0.00165 -0.48150 D97 2.59171 0.00001 0.00000 0.00196 0.00195 2.59367 D98 -2.59173 -0.00001 0.00000 -0.00192 -0.00191 -2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009842 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.785922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118666 0.704614 -0.656482 2 6 0 1.176208 1.364764 0.117104 3 6 0 1.176739 -1.364514 0.115655 4 6 0 2.118937 -0.703176 -0.657228 5 1 0 2.684227 1.245557 -1.412736 6 1 0 2.684708 -1.243097 -1.414055 7 6 0 -0.740163 0.694972 -0.998413 8 1 0 -0.460814 1.345416 -1.810465 9 6 0 -0.739922 -0.694218 -0.999164 10 1 0 -0.460319 -1.343694 -1.811902 11 1 0 1.075220 -2.444730 0.021229 12 1 0 1.074279 2.445042 0.023830 13 6 0 0.728595 -0.779762 1.439624 14 1 0 -0.254604 -1.184645 1.703371 15 1 0 1.417002 -1.142977 2.215321 16 6 0 0.728310 0.778433 1.440458 17 1 0 -0.255029 1.182675 1.704660 18 1 0 1.416605 1.141069 2.216525 19 8 0 -1.822569 -1.148070 -0.249473 20 8 0 -1.822969 1.147631 -0.248226 21 6 0 -2.430306 -0.000644 0.336050 22 1 0 -2.261568 -0.001207 1.421665 23 1 0 -3.507355 -0.000716 0.122548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386528 0.000000 3 C 2.400982 2.729279 0.000000 4 C 1.407790 2.400980 1.386526 0.000000 5 H 1.088301 2.151451 3.379493 2.165157 0.000000 6 H 2.165156 3.379492 2.151448 1.088302 2.488655 7 C 2.879221 2.316350 3.026077 3.200887 3.493030 8 H 2.897589 2.528979 3.706108 3.490243 3.171663 9 C 3.200888 3.026056 2.316399 2.879249 3.957091 10 H 3.490232 3.706080 2.529005 2.897602 4.092887 11 H 3.386213 3.812038 1.089077 2.140715 4.273568 12 H 2.140714 1.089077 3.812040 3.386211 2.468688 13 C 2.920501 2.558986 1.515144 2.517082 4.007789 14 H 3.843256 3.326103 2.145213 3.382002 4.924707 15 H 3.486141 3.278607 2.124947 2.989595 4.524793 16 C 2.517080 1.515145 2.558986 2.920495 3.490635 17 H 3.382005 2.145211 3.326119 3.843262 4.285013 18 H 2.989574 2.124947 3.278588 3.486111 3.845689 19 O 4.373949 3.929553 3.029194 3.987439 5.233913 20 O 3.987408 3.029138 3.929571 4.373944 4.656231 21 C 4.709103 3.862541 3.862575 4.709115 5.547046 22 H 4.899319 3.922508 3.922528 4.899325 5.835165 23 H 5.723328 4.878558 4.878598 5.723343 6.499691 6 7 8 9 10 6 H 0.000000 7 C 3.957097 0.000000 8 H 4.092903 1.077284 0.000000 9 C 3.493064 1.389190 2.212740 0.000000 10 H 3.171687 2.212744 2.689110 1.077283 0.000000 11 H 2.468687 3.767361 4.481039 2.720337 2.632590 12 H 4.273566 2.720280 2.632551 3.767332 4.481006 13 C 3.490637 3.205637 4.061299 2.848077 3.507699 14 H 4.285012 3.326915 4.334833 2.789220 3.524877 15 H 3.845709 4.284799 5.091683 3.897001 4.447824 16 C 4.007783 2.848064 3.507703 3.205645 4.061293 17 H 4.924715 2.789231 3.524902 3.326937 4.334846 18 H 4.524760 3.896983 4.447820 4.284804 5.091671 19 O 4.656268 2.264800 3.241689 1.392890 2.082109 20 O 5.233918 1.392892 2.082108 2.264797 3.241696 21 C 5.547065 2.263019 3.209097 2.263016 3.209101 22 H 5.835174 2.942128 3.937356 2.942123 3.937350 23 H 6.499716 3.065597 3.850976 3.065594 3.850988 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.214523 3.538831 0.000000 14 H 2.487136 4.214429 1.095524 0.000000 15 H 2.573988 4.218290 1.098879 1.748741 0.000000 16 C 3.538832 2.214523 1.558195 2.211090 2.183237 17 H 4.214447 2.487130 2.211090 2.367320 2.909488 18 H 4.218273 2.573993 2.183237 2.909504 2.284047 19 O 3.186187 4.623514 3.081743 2.504686 4.070633 20 O 4.623544 3.186116 3.615820 3.421697 4.670477 21 C 4.285018 4.284971 3.435630 2.829329 4.431519 22 H 4.366484 4.366458 3.089910 2.346868 3.932608 23 H 5.194560 5.194501 4.503873 3.805401 5.471174 16 17 18 19 20 16 C 0.000000 17 H 1.095523 0.000000 18 H 1.098879 1.748742 0.000000 19 O 3.615836 3.421724 4.670499 0.000000 20 O 3.081718 2.504681 4.070612 2.295701 0.000000 21 C 3.435627 2.829340 4.431525 1.424349 1.424350 22 H 3.089914 2.346884 3.932627 2.073818 2.073821 23 H 4.503867 3.805406 5.471178 2.072034 2.072035 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 1.799914 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 2.110186 0.703911 -0.725755 2 6 0 1.194261 1.364638 0.078596 3 6 0 1.194301 -1.364641 0.078582 4 6 0 2.110204 -0.703878 -0.725762 5 1 0 2.650201 1.244355 -1.500806 6 1 0 2.650235 -1.244300 -1.500818 7 6 0 -0.758489 0.694603 -0.971785 8 1 0 -0.506376 1.344569 -1.793079 9 6 0 -0.758498 -0.694588 -0.971805 10 1 0 -0.506364 -1.344541 -1.793102 11 1 0 1.089503 -2.444888 -0.011819 12 1 0 1.089441 2.444884 -0.011787 13 6 0 0.790825 -0.779112 1.416499 14 1 0 -0.183059 -1.183680 1.713229 15 1 0 1.504755 -1.142043 2.168909 16 6 0 0.790821 0.779082 1.416514 17 1 0 -0.183058 1.183640 1.713272 18 1 0 1.504768 1.142004 2.168912 19 8 0 -1.815514 -1.147851 -0.186050 20 8 0 -1.815501 1.147850 -0.186011 21 6 0 -2.403123 -0.000008 0.418880 22 1 0 -2.198137 -0.000031 1.498238 23 1 0 -3.486716 0.000001 0.241553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100639 1.0129583 0.9488548 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 650.5604255181 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000344 0.000004 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000033005 0.000052510 0.000005160 2 6 0.000104231 -0.000009941 0.000023070 3 6 0.000103453 0.000010497 0.000023383 4 6 -0.000033167 -0.000052971 0.000004369 5 1 0.000004910 0.000004419 0.000008084 6 1 0.000004897 -0.000004422 0.000008120 7 6 -0.000054328 -0.000130988 -0.000034157 8 1 0.000023301 0.000017728 0.000031813 9 6 -0.000053777 0.000130756 -0.000034595 10 1 0.000023076 -0.000017823 0.000031617 11 1 -0.000028216 0.000005822 -0.000014178 12 1 -0.000028314 -0.000005814 -0.000013968 13 6 -0.000006486 -0.000002404 -0.000035288 14 1 0.000003776 0.000010287 0.000046596 15 1 0.000012004 -0.000000253 -0.000006313 16 6 -0.000006227 0.000002137 -0.000036102 17 1 0.000003293 -0.000010425 0.000046894 18 1 0.000012072 0.000000395 -0.000006414 19 8 0.000013076 -0.000070070 -0.000020577 20 8 0.000011423 0.000069908 -0.000020268 21 6 -0.000095607 0.000000290 -0.000003174 22 1 0.000016483 0.000000366 0.000010676 23 1 0.000003132 -0.000000002 -0.000014749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130988 RMS 0.000039459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049844 RMS 0.000012901 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30386 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56678 0.56653 0.16939 -0.16916 -0.14601 D63 R13 D54 D56 D33 1 0.14583 -0.13203 0.11803 -0.11766 0.10462 RFO step: Lambda0=2.266591168D-07 Lambda=-9.87148903D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116187 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37727 0.00004 0.00000 -0.00147 -0.00147 4.37580 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R6 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R7 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62034 R8 4.37736 0.00004 0.00000 -0.00188 -0.00188 4.37548 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R12 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63218 0.00002 0.00000 0.00003 0.00003 2.63222 R15 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R16 2.63218 0.00002 0.00000 0.00007 0.00007 2.63225 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43494 0.00002 0.00000 0.00859 0.00859 4.44353 R21 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R22 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R23 4.43497 0.00001 0.00000 0.00859 0.00859 4.44355 R24 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R25 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06741 A2 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A3 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A4 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72734 A5 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A6 2.09901 0.00000 0.00000 -0.00032 -0.00032 2.09870 A7 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A8 1.63500 0.00000 0.00000 0.00086 0.00086 1.63586 A9 2.01639 0.00000 0.00000 0.00004 0.00004 2.01643 A10 1.72741 0.00000 0.00000 -0.00001 -0.00001 1.72740 A11 2.08072 0.00000 0.00000 0.00014 0.00014 2.08085 A12 2.09902 0.00000 0.00000 -0.00036 -0.00036 2.09866 A13 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A14 1.63497 0.00000 0.00000 0.00096 0.00096 1.63594 A15 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A16 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A17 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A18 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A19 1.54469 -0.00002 0.00000 -0.00058 -0.00058 1.54411 A20 1.86427 0.00000 0.00000 0.00001 0.00001 1.86428 A21 1.86482 0.00000 0.00000 0.00073 0.00073 1.86555 A22 2.21846 0.00001 0.00000 0.00001 0.00001 2.21848 A23 1.99473 -0.00002 0.00000 -0.00019 -0.00019 1.99454 A24 1.90223 0.00002 0.00000 0.00011 0.00011 1.90235 A25 1.86424 0.00000 0.00000 0.00010 0.00010 1.86435 A26 1.54467 -0.00002 0.00000 -0.00045 -0.00045 1.54422 A27 1.86483 0.00000 0.00000 0.00073 0.00073 1.86556 A28 2.21847 0.00001 0.00000 -0.00005 -0.00005 2.21842 A29 1.90224 0.00002 0.00000 0.00007 0.00007 1.90231 A30 1.99473 -0.00002 0.00000 -0.00022 -0.00022 1.99451 A31 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A32 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A33 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A34 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A35 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A36 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A37 2.15582 0.00001 0.00000 0.00002 0.00001 2.15584 A38 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87966 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A41 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A43 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A44 2.15581 0.00001 0.00000 0.00004 0.00004 2.15585 A45 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A46 1.86545 -0.00002 0.00000 0.00000 0.00000 1.86546 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91790 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A51 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05727 -0.00001 0.00000 -0.00242 -0.00242 1.05486 A54 1.82369 0.00001 0.00000 -0.00014 -0.00014 1.82355 A55 1.82369 0.00001 0.00000 -0.00016 -0.00016 1.82353 D1 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D2 -2.99688 0.00001 0.00000 0.00059 0.00059 -2.99629 D3 0.60015 0.00000 0.00000 0.00089 0.00089 0.60105 D4 1.75992 0.00000 0.00000 0.00010 0.00010 1.76002 D5 -0.09818 0.00001 0.00000 0.00069 0.00069 -0.09749 D6 -2.78433 0.00000 0.00000 0.00099 0.00099 -2.78334 D7 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D8 2.89998 0.00000 0.00000 0.00009 0.00009 2.90006 D9 -2.89998 0.00000 0.00000 -0.00004 -0.00004 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25648 0.00000 0.00000 0.00031 0.00031 -1.25617 D12 0.98638 0.00000 0.00000 0.00011 0.00011 0.98649 D13 3.02023 0.00002 0.00000 0.00061 0.00061 3.02084 D14 0.87083 -0.00001 0.00000 0.00030 0.00030 0.87113 D15 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D16 -1.13565 0.00002 0.00000 0.00060 0.00060 -1.13505 D17 2.90737 -0.00001 0.00000 0.00045 0.00045 2.90782 D18 -1.13296 0.00000 0.00000 0.00026 0.00026 -1.13270 D19 0.90089 0.00002 0.00000 0.00075 0.00075 0.90164 D20 -0.56848 0.00000 0.00000 -0.00082 -0.00082 -0.56930 D21 -2.74911 0.00000 0.00000 -0.00107 -0.00107 -2.75018 D22 1.53700 0.00000 0.00000 -0.00117 -0.00117 1.53584 D23 1.22258 0.00000 0.00000 -0.00046 -0.00046 1.22212 D24 -0.95805 0.00000 0.00000 -0.00071 -0.00070 -0.95875 D25 -2.95512 0.00000 0.00000 -0.00080 -0.00080 -2.95592 D26 3.01256 -0.00001 0.00000 -0.00056 -0.00057 3.01200 D27 0.83193 -0.00001 0.00000 -0.00081 -0.00081 0.83112 D28 -1.16514 -0.00001 0.00000 -0.00091 -0.00091 -1.16605 D29 1.13877 0.00000 0.00000 0.00003 0.00003 1.13880 D30 -1.75994 0.00000 0.00000 -0.00002 -0.00002 -1.75995 D31 2.99687 -0.00001 0.00000 -0.00053 -0.00053 2.99634 D32 0.09816 -0.00001 0.00000 -0.00058 -0.00058 0.09759 D33 -0.60014 0.00000 0.00000 -0.00101 -0.00101 -0.60114 D34 2.78434 0.00000 0.00000 -0.00106 -0.00106 2.78328 D35 -0.98637 0.00000 0.00000 -0.00015 -0.00015 -0.98652 D36 1.25648 0.00000 0.00000 -0.00035 -0.00035 1.25614 D37 -3.02022 -0.00002 0.00000 -0.00064 -0.00064 -3.02087 D38 -3.11368 0.00000 0.00000 -0.00014 -0.00014 -3.11383 D39 -0.87083 0.00001 0.00000 -0.00034 -0.00034 -0.87117 D40 1.13565 -0.00002 0.00000 -0.00064 -0.00064 1.13501 D41 1.13297 0.00000 0.00000 -0.00030 -0.00030 1.13267 D42 -2.90736 0.00001 0.00000 -0.00050 -0.00050 -2.90786 D43 -0.90088 -0.00002 0.00000 -0.00080 -0.00080 -0.90168 D44 2.74907 0.00000 0.00000 0.00125 0.00125 2.75032 D45 -1.53705 0.00000 0.00000 0.00135 0.00135 -1.53569 D46 0.56844 0.00000 0.00000 0.00100 0.00100 0.56944 D47 0.95803 0.00000 0.00000 0.00075 0.00074 0.95878 D48 2.95510 0.00000 0.00000 0.00085 0.00085 2.95595 D49 -1.22260 0.00000 0.00000 0.00050 0.00050 -1.22210 D50 -0.83195 0.00001 0.00000 0.00082 0.00082 -0.83113 D51 1.16512 0.00001 0.00000 0.00092 0.00092 1.16604 D52 -3.01258 0.00001 0.00000 0.00057 0.00057 -3.01201 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.76643 0.00002 0.00000 0.00055 0.00055 -1.76588 D55 2.00884 0.00001 0.00000 0.00096 0.00096 2.00980 D56 1.76647 -0.00002 0.00000 -0.00074 -0.00074 1.76573 D57 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00017 D58 -2.50788 -0.00001 0.00000 0.00021 0.00021 -2.50767 D59 -2.00884 -0.00001 0.00000 -0.00091 -0.00090 -2.00974 D60 2.50792 0.00001 0.00000 -0.00037 -0.00037 2.50755 D61 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D62 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D63 2.69611 0.00002 0.00000 -0.00076 -0.00076 2.69535 D64 0.09913 0.00000 0.00000 -0.00068 -0.00068 0.09845 D65 1.90933 0.00001 0.00000 0.00115 0.00115 1.91048 D66 -0.09914 0.00000 0.00000 0.00061 0.00061 -0.09853 D67 -2.69615 -0.00002 0.00000 0.00092 0.00092 -2.69523 D68 -1.77405 0.00001 0.00000 0.00340 0.00340 -1.77065 D69 2.48943 0.00001 0.00000 0.00343 0.00343 2.49286 D70 0.41730 0.00001 0.00000 0.00368 0.00368 0.42098 D71 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D72 2.15947 0.00001 0.00000 0.00057 0.00057 2.16004 D73 -2.08951 0.00001 0.00000 0.00032 0.00032 -2.08919 D74 -2.15942 -0.00001 0.00000 -0.00078 -0.00078 -2.16020 D75 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D76 2.03423 0.00000 0.00000 -0.00035 -0.00035 2.03388 D77 2.08956 -0.00001 0.00000 -0.00054 -0.00054 2.08902 D78 -2.03418 0.00000 0.00000 0.00014 0.00014 -2.03404 D79 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D80 -0.45136 -0.00001 0.00000 -0.00366 -0.00366 -0.45503 D81 1.27095 -0.00001 0.00000 -0.00420 -0.00420 1.26675 D82 1.77402 -0.00001 0.00000 -0.00325 -0.00325 1.77077 D83 -0.41733 -0.00001 0.00000 -0.00353 -0.00353 -0.42086 D84 -2.48946 -0.00001 0.00000 -0.00327 -0.00327 -2.49273 D85 0.45137 0.00001 0.00000 0.00360 0.00359 0.45497 D86 -1.27095 0.00001 0.00000 0.00410 0.00409 -1.26685 D87 0.15873 0.00000 0.00000 -0.00103 -0.00103 0.15770 D88 -1.92704 0.00002 0.00000 -0.00087 -0.00087 -1.92791 D89 2.24129 0.00000 0.00000 -0.00107 -0.00107 2.24021 D90 -0.15873 0.00000 0.00000 0.00106 0.00106 -0.15767 D91 1.92704 -0.00002 0.00000 0.00090 0.00090 1.92794 D92 -2.24128 0.00000 0.00000 0.00109 0.00109 -2.24019 D93 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D94 1.57739 -0.00001 0.00000 -0.00135 -0.00135 1.57605 D95 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57604 D96 -0.48150 0.00001 0.00000 -0.00124 -0.00124 -0.48274 D97 2.59367 0.00000 0.00000 0.00129 0.00129 2.59496 D98 -2.59365 0.00000 0.00000 -0.00128 -0.00128 -2.59493 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy=-3.802425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118244 0.704590 -0.656718 2 6 0 1.175845 1.364672 0.117156 3 6 0 1.176247 -1.364379 0.115649 4 6 0 2.118479 -0.703166 -0.657482 5 1 0 2.683706 1.245606 -1.412990 6 1 0 2.684121 -1.243175 -1.414339 7 6 0 -0.739955 0.694971 -0.997779 8 1 0 -0.460111 1.345412 -1.809642 9 6 0 -0.739653 -0.694246 -0.998504 10 1 0 -0.459650 -1.343674 -1.811129 11 1 0 1.074127 -2.444515 0.021055 12 1 0 1.073336 2.444870 0.023694 13 6 0 0.729689 -0.779722 1.440165 14 1 0 -0.253082 -1.184466 1.705774 15 1 0 1.419401 -1.142828 2.214770 16 6 0 0.729402 0.778436 1.441004 17 1 0 -0.253539 1.182534 1.706971 18 1 0 1.418913 1.140960 2.216063 19 8 0 -1.822927 -1.148239 -0.249737 20 8 0 -1.823367 1.147749 -0.248508 21 6 0 -2.431865 -0.000678 0.334699 22 1 0 -2.264989 -0.001221 1.420611 23 1 0 -3.508494 -0.000764 0.119114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386617 0.000000 3 C 2.400945 2.729051 0.000000 4 C 1.407756 2.400954 1.386627 0.000000 5 H 1.088299 2.151551 3.379525 2.165176 0.000000 6 H 2.165178 3.379533 2.151566 1.088298 2.488782 7 C 2.878492 2.315571 3.025306 3.200193 3.492429 8 H 2.896170 2.527701 3.705048 3.489021 3.170312 9 C 3.200177 3.025388 2.315402 2.878418 3.956541 10 H 3.489066 3.705167 2.527659 2.896186 4.091891 11 H 3.386210 3.811757 1.089069 2.140883 4.273667 12 H 2.140880 1.089069 3.811748 3.386215 2.468924 13 C 2.920305 2.558874 1.515117 2.516887 4.007572 14 H 3.843577 3.326205 2.145658 3.382444 4.925106 15 H 3.485223 3.278240 2.124740 2.988620 4.523686 16 C 2.516897 1.515109 2.558885 2.920329 3.490392 17 H 3.382427 2.145652 3.326163 3.843563 4.285505 18 H 2.988703 2.124744 3.278314 3.485319 3.844565 19 O 4.373949 3.929626 3.029071 3.987358 5.233870 20 O 3.987395 3.029197 3.929514 4.373933 4.656104 21 C 4.709968 3.863557 3.863437 4.709941 5.547677 22 H 4.901652 3.924792 3.924695 4.901631 5.837248 23 H 5.723602 4.879288 4.879166 5.723573 6.499548 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492344 1.389217 2.212758 0.000000 10 H 3.170305 2.212732 2.689087 1.077273 0.000000 11 H 2.468937 3.766337 4.479832 2.718960 2.630821 12 H 4.273669 2.719113 2.630853 3.766413 4.479920 13 C 3.490385 3.205955 4.061166 2.848399 3.507632 14 H 4.285524 3.328442 4.336046 2.791090 3.526560 15 H 3.844479 4.284950 5.091149 3.897162 4.447363 16 C 4.007595 2.848446 3.507578 3.205950 4.061227 17 H 4.925088 2.791056 3.526439 3.328395 4.336040 18 H 4.523789 3.897230 4.447340 4.284954 5.091235 19 O 4.656048 2.264910 3.241739 1.392927 2.081986 20 O 5.233844 1.392909 2.081989 2.264923 3.241712 21 C 5.547634 2.263180 3.209045 2.263195 3.209027 22 H 5.837215 2.942622 3.937708 2.942627 3.937712 23 H 6.499503 3.065339 3.850315 3.065366 3.850285 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214508 3.538711 0.000000 14 H 2.487466 4.214363 1.095538 0.000000 15 H 2.574100 4.218075 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183132 17 H 4.214321 2.487471 2.210967 2.367000 2.909278 18 H 4.218123 2.574119 2.183132 2.909221 2.283788 19 O 3.185370 4.623152 3.083410 2.507937 4.072654 20 O 4.623040 3.185515 3.617299 3.424067 4.672261 21 C 4.285172 4.285307 3.438661 2.833425 4.435248 22 H 4.367853 4.367969 3.094276 2.351416 3.938107 23 H 5.194416 5.194554 4.507122 3.810032 5.475421 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098893 1.748714 0.000000 19 O 3.617328 3.424060 4.672272 0.000000 20 O 3.083419 2.507881 4.072657 2.295988 0.000000 21 C 3.438683 2.833413 4.435241 1.424524 1.424529 22 H 3.094295 2.351427 3.938078 2.073917 2.073914 23 H 4.507140 3.810015 5.475406 2.072169 2.072168 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 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 2.109590 0.703783 -0.726857 2 6 0 1.194064 1.364529 0.078087 3 6 0 1.193913 -1.364523 0.078242 4 6 0 2.109539 -0.703973 -0.726765 5 1 0 2.649213 1.244224 -1.502179 6 1 0 2.649123 -1.244558 -1.502014 7 6 0 -0.758522 0.694543 -0.970910 8 1 0 -0.506217 1.344434 -1.792185 9 6 0 -0.758501 -0.694674 -0.970792 10 1 0 -0.506301 -1.344653 -1.792036 11 1 0 1.088448 -2.444695 -0.012176 12 1 0 1.088648 2.444690 -0.012513 13 6 0 0.792579 -0.778970 1.416764 14 1 0 -0.180706 -1.183351 1.715755 15 1 0 1.508064 -1.141747 2.167787 16 6 0 0.792608 0.779188 1.416655 17 1 0 -0.180687 1.183649 1.715514 18 1 0 1.508042 1.142041 2.167693 19 8 0 -1.815876 -1.147990 -0.185486 20 8 0 -1.815851 1.147998 -0.185653 21 6 0 -2.404459 0.000051 0.418534 22 1 0 -2.200900 0.000133 1.498171 23 1 0 -3.487772 0.000054 0.239538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100530 1.0126947 0.9486289 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 650.5227749722 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000191 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000003979 -0.000011965 -0.000004276 2 6 -0.000015233 -0.000008530 -0.000002936 3 6 -0.000010106 0.000009719 -0.000001502 4 6 -0.000000186 0.000011434 -0.000003237 5 1 -0.000000002 -0.000000932 -0.000000877 6 1 -0.000000221 0.000000822 -0.000001100 7 6 0.000006630 0.000031219 0.000016102 8 1 -0.000003715 0.000001927 -0.000002630 9 6 -0.000000861 -0.000030505 0.000013946 10 1 -0.000001809 -0.000001984 -0.000000876 11 1 0.000001949 -0.000000217 -0.000004312 12 1 0.000003362 0.000000528 -0.000003405 13 6 0.000006921 -0.000006131 0.000011109 14 1 -0.000009709 -0.000005378 -0.000008969 15 1 -0.000003495 0.000001258 0.000001278 16 6 0.000006947 0.000005753 0.000012953 17 1 -0.000008891 0.000005183 -0.000009514 18 1 -0.000003515 -0.000001425 0.000001097 19 8 -0.000013737 0.000052550 0.000017647 20 8 -0.000015134 -0.000052604 0.000016935 21 6 0.000045501 -0.000000516 -0.000039925 22 1 0.000010216 0.000000063 -0.000004136 23 1 0.000001106 -0.000000272 -0.000003372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052604 RMS 0.000014521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044654 RMS 0.000006152 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 --- -0.03933 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23903 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30386 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56516 0.56495 0.17181 -0.17143 -0.14858 D63 R13 D54 D56 D33 1 0.14826 -0.13154 0.11581 -0.11534 0.10593 RFO step: Lambda0=1.157562374D-08 Lambda=-6.52312784D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023675 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 0.00001 0.00000 -0.00001 -0.00001 2.62032 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37580 -0.00001 0.00000 -0.00027 -0.00027 4.37553 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86314 0.00000 0.00000 0.00004 0.00004 2.86318 R7 2.62034 0.00000 0.00000 -0.00007 -0.00007 2.62028 R8 4.37548 -0.00001 0.00000 0.00079 0.00079 4.37626 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 -0.00001 -0.00001 2.86315 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63222 -0.00002 0.00000 0.00002 0.00002 2.63223 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63225 -0.00002 0.00000 -0.00010 -0.00010 2.63215 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44353 -0.00001 0.00000 -0.00198 -0.00198 4.44155 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R23 4.44355 0.00000 0.00000 -0.00194 -0.00194 4.44161 R24 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R25 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 2.06741 0.00000 0.00000 -0.00003 -0.00003 2.06738 A2 2.09938 0.00000 0.00000 0.00001 0.00001 2.09940 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72734 0.00000 0.00000 0.00009 0.00009 1.72742 A5 2.08086 0.00000 0.00000 -0.00006 -0.00006 2.08080 A6 2.09870 0.00000 0.00000 0.00004 0.00004 2.09873 A7 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A8 1.63586 0.00000 0.00000 -0.00001 -0.00001 1.63585 A9 2.01643 0.00000 0.00000 -0.00001 -0.00001 2.01641 A10 1.72740 0.00000 0.00000 -0.00012 -0.00012 1.72728 A11 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A12 2.09866 0.00000 0.00000 0.00015 0.00015 2.09881 A13 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A14 1.63594 0.00000 0.00000 -0.00025 -0.00025 1.63569 A15 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A16 2.06739 0.00000 0.00000 0.00005 0.00005 2.06744 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00002 -0.00002 2.09937 A19 1.54411 0.00000 0.00000 0.00016 0.00016 1.54428 A20 1.86428 0.00000 0.00000 0.00010 0.00010 1.86438 A21 1.86555 0.00001 0.00000 0.00001 0.00001 1.86556 A22 2.21848 0.00000 0.00000 -0.00001 -0.00001 2.21847 A23 1.99454 0.00000 0.00000 -0.00005 -0.00005 1.99449 A24 1.90235 -0.00001 0.00000 -0.00011 -0.00011 1.90224 A25 1.86435 0.00000 0.00000 -0.00013 -0.00013 1.86421 A26 1.54422 0.00000 0.00000 -0.00019 -0.00019 1.54404 A27 1.86556 0.00001 0.00000 -0.00004 -0.00004 1.86552 A28 2.21842 0.00000 0.00000 0.00017 0.00017 2.21859 A29 1.90231 -0.00001 0.00000 0.00000 0.00000 1.90232 A30 1.99451 0.00000 0.00000 0.00006 0.00006 1.99457 A31 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A32 1.87940 0.00000 0.00000 0.00008 0.00008 1.87948 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15584 -0.00001 0.00000 -0.00006 -0.00006 2.15578 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A40 1.87941 0.00000 0.00000 0.00004 0.00004 1.87945 A41 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A43 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A44 2.15585 -0.00001 0.00000 -0.00013 -0.00013 2.15571 A45 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 0.00001 0.00000 0.00001 0.00001 1.86547 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91790 0.00000 0.00000 -0.00003 -0.00003 1.91788 A49 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A51 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00055 0.00055 1.05541 A54 1.82355 0.00000 0.00000 0.00025 0.00025 1.82380 A55 1.82353 0.00000 0.00000 0.00032 0.00032 1.82384 D1 -1.13878 0.00000 0.00000 -0.00006 -0.00006 -1.13884 D2 -2.99629 0.00000 0.00000 -0.00010 -0.00010 -2.99639 D3 0.60105 0.00000 0.00000 -0.00001 -0.00001 0.60104 D4 1.76002 0.00000 0.00000 -0.00012 -0.00011 1.75990 D5 -0.09749 0.00000 0.00000 -0.00016 -0.00016 -0.09764 D6 -2.78334 0.00000 0.00000 -0.00006 -0.00006 -2.78340 D7 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D8 2.90006 0.00000 0.00000 -0.00006 -0.00006 2.90001 D9 -2.90002 0.00000 0.00000 -0.00009 -0.00009 -2.90010 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25617 0.00000 0.00000 -0.00004 -0.00004 -1.25621 D12 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D13 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D14 0.87113 0.00000 0.00000 -0.00007 -0.00007 0.87106 D15 3.11379 0.00000 0.00000 0.00000 0.00000 3.11379 D16 -1.13505 -0.00001 0.00000 -0.00007 -0.00007 -1.13512 D17 2.90782 0.00000 0.00000 -0.00009 -0.00009 2.90773 D18 -1.13270 0.00000 0.00000 -0.00002 -0.00002 -1.13272 D19 0.90164 -0.00001 0.00000 -0.00009 -0.00009 0.90155 D20 -0.56930 0.00000 0.00000 -0.00007 -0.00007 -0.56937 D21 -2.75018 0.00000 0.00000 -0.00002 -0.00002 -2.75020 D22 1.53584 0.00000 0.00000 -0.00003 -0.00003 1.53581 D23 1.22212 0.00000 0.00000 0.00003 0.00003 1.22216 D24 -0.95875 0.00000 0.00000 0.00008 0.00008 -0.95867 D25 -2.95592 0.00000 0.00000 0.00007 0.00007 -2.95585 D26 3.01200 0.00000 0.00000 0.00003 0.00003 3.01203 D27 0.83112 0.00000 0.00000 0.00008 0.00008 0.83121 D28 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16597 D29 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D30 -1.75995 0.00000 0.00000 -0.00009 -0.00009 -1.76004 D31 2.99634 0.00000 0.00000 -0.00008 -0.00008 2.99626 D32 0.09759 0.00000 0.00000 -0.00017 -0.00017 0.09742 D33 -0.60114 0.00000 0.00000 0.00034 0.00034 -0.60081 D34 2.78328 0.00000 0.00000 0.00025 0.00025 2.78353 D35 -0.98652 0.00000 0.00000 0.00002 0.00002 -0.98650 D36 1.25614 0.00000 0.00000 0.00011 0.00011 1.25625 D37 -3.02087 0.00001 0.00000 0.00010 0.00010 -3.02076 D38 -3.11383 0.00000 0.00000 0.00008 0.00008 -3.11374 D39 -0.87117 0.00000 0.00000 0.00017 0.00017 -0.87100 D40 1.13501 0.00001 0.00000 0.00017 0.00017 1.13518 D41 1.13267 0.00000 0.00000 0.00010 0.00010 1.13277 D42 -2.90786 0.00000 0.00000 0.00019 0.00019 -2.90768 D43 -0.90168 0.00001 0.00000 0.00018 0.00018 -0.90150 D44 2.75032 0.00000 0.00000 -0.00045 -0.00045 2.74987 D45 -1.53569 0.00000 0.00000 -0.00045 -0.00045 -1.53615 D46 0.56944 0.00000 0.00000 -0.00040 -0.00040 0.56904 D47 0.95878 0.00000 0.00000 -0.00018 -0.00018 0.95859 D48 2.95595 0.00000 0.00000 -0.00019 -0.00019 2.95577 D49 -1.22210 0.00000 0.00000 -0.00013 -0.00013 -1.22223 D50 -0.83113 0.00000 0.00000 -0.00007 -0.00007 -0.83120 D51 1.16604 0.00000 0.00000 -0.00007 -0.00007 1.16598 D52 -3.01201 0.00000 0.00000 -0.00001 -0.00001 -3.01202 D53 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D54 -1.76588 0.00000 0.00000 0.00027 0.00027 -1.76562 D55 2.00980 0.00001 0.00000 -0.00013 -0.00013 2.00967 D56 1.76573 0.00000 0.00000 0.00028 0.00028 1.76601 D57 -0.00017 0.00000 0.00000 0.00056 0.00056 0.00040 D58 -2.50767 0.00000 0.00000 0.00017 0.00017 -2.50750 D59 -2.00974 -0.00001 0.00000 -0.00003 -0.00003 -2.00977 D60 2.50755 0.00000 0.00000 0.00025 0.00025 2.50780 D61 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D62 -1.91048 0.00000 0.00000 0.00034 0.00034 -1.91014 D63 2.69535 -0.00001 0.00000 0.00016 0.00016 2.69552 D64 0.09845 0.00000 0.00000 0.00041 0.00041 0.09887 D65 1.91048 0.00000 0.00000 -0.00036 -0.00036 1.91012 D66 -0.09853 0.00000 0.00000 -0.00018 -0.00018 -0.09871 D67 -2.69523 0.00001 0.00000 -0.00057 -0.00057 -2.69580 D68 -1.77065 0.00000 0.00000 -0.00070 -0.00070 -1.77135 D69 2.49286 0.00000 0.00000 -0.00075 -0.00075 2.49211 D70 0.42098 0.00000 0.00000 -0.00078 -0.00078 0.42021 D71 -0.00008 0.00000 0.00000 0.00025 0.00025 0.00018 D72 2.16004 -0.00001 0.00000 0.00014 0.00014 2.16018 D73 -2.08919 0.00000 0.00000 0.00020 0.00020 -2.08899 D74 -2.16020 0.00001 0.00000 0.00038 0.00038 -2.15982 D75 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00019 D76 2.03388 0.00000 0.00000 0.00033 0.00033 2.03420 D77 2.08902 0.00000 0.00000 0.00035 0.00035 2.08937 D78 -2.03404 0.00000 0.00000 0.00024 0.00024 -2.03381 D79 -0.00009 0.00000 0.00000 0.00030 0.00030 0.00021 D80 -0.45503 0.00000 0.00000 0.00064 0.00064 -0.45438 D81 1.26675 0.00000 0.00000 0.00097 0.00097 1.26773 D82 1.77077 0.00000 0.00000 0.00031 0.00031 1.77108 D83 -0.42086 0.00000 0.00000 0.00037 0.00037 -0.42048 D84 -2.49273 0.00000 0.00000 0.00033 0.00033 -2.49240 D85 0.45497 0.00000 0.00000 -0.00047 -0.00047 0.45450 D86 -1.26685 0.00000 0.00000 -0.00068 -0.00068 -1.26754 D87 0.15770 0.00000 0.00000 0.00044 0.00044 0.15813 D88 -1.92791 0.00000 0.00000 0.00044 0.00044 -1.92747 D89 2.24021 0.00000 0.00000 0.00046 0.00046 2.24067 D90 -0.15767 0.00000 0.00000 -0.00052 -0.00052 -0.15820 D91 1.92794 0.00000 0.00000 -0.00055 -0.00055 1.92739 D92 -2.24019 0.00000 0.00000 -0.00053 -0.00053 -2.24072 D93 0.48275 0.00000 0.00000 -0.00033 -0.00033 0.48242 D94 1.57605 0.00001 0.00000 0.00034 0.00034 1.57638 D95 -1.57604 -0.00001 0.00000 -0.00033 -0.00033 -1.57637 D96 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D97 2.59496 0.00000 0.00000 -0.00036 -0.00036 2.59460 D98 -2.59493 0.00000 0.00000 0.00031 0.00031 -2.59462 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.682768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3154 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2858 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9691 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2247 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2464 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.652 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7279 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5327 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9726 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2241 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2445 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6521 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7322 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4527 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7793 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2864 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4712 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8153 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8881 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1093 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2788 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9964 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8192 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4775 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8889 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1062 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9945 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2769 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4984 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6815 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7311 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.668 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6633 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5204 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7308 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4984 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6823 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6634 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2787 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6675 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.521 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8831 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8828 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8878 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4388 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4819 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4804 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2474 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6745 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4374 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8415 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5856 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4737 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1613 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1588 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9732 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5218 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0811 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9121 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.407 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0336 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6059 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8991 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6602 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6186 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5735 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.997 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0226 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9323 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3618 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5748 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6199 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8096 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2485 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8379 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6777 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5913 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4431 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4705 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5234 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9714 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0828 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4091 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9143 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0315 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.897 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6082 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6624 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5816 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9887 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6266 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.934 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3636 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.021 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6203 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8094 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5752 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0006 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1777 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1531 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1687 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0096 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6789 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1499 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6718 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0026 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4625 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4322 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.641 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4624 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6451 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4253 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4507 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8305 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.1205 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0043 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7614 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7016 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7702 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0045 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5325 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6922 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5421 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0051 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0711 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.5796 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4576 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.1132 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.823 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0678 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.5854 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0355 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.461 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3548 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0339 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.463 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.3535 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6595 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3008 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3003 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6589 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.68 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118244 0.704590 -0.656718 2 6 0 1.175845 1.364672 0.117156 3 6 0 1.176247 -1.364379 0.115649 4 6 0 2.118479 -0.703166 -0.657482 5 1 0 2.683706 1.245606 -1.412990 6 1 0 2.684121 -1.243175 -1.414339 7 6 0 -0.739955 0.694971 -0.997779 8 1 0 -0.460111 1.345412 -1.809642 9 6 0 -0.739653 -0.694246 -0.998504 10 1 0 -0.459650 -1.343674 -1.811129 11 1 0 1.074127 -2.444515 0.021055 12 1 0 1.073336 2.444870 0.023694 13 6 0 0.729689 -0.779722 1.440165 14 1 0 -0.253082 -1.184466 1.705774 15 1 0 1.419401 -1.142828 2.214770 16 6 0 0.729402 0.778436 1.441004 17 1 0 -0.253539 1.182534 1.706971 18 1 0 1.418913 1.140960 2.216063 19 8 0 -1.822927 -1.148239 -0.249737 20 8 0 -1.823367 1.147749 -0.248508 21 6 0 -2.431865 -0.000678 0.334699 22 1 0 -2.264989 -0.001221 1.420611 23 1 0 -3.508494 -0.000764 0.119114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386617 0.000000 3 C 2.400945 2.729051 0.000000 4 C 1.407756 2.400954 1.386627 0.000000 5 H 1.088299 2.151551 3.379525 2.165176 0.000000 6 H 2.165178 3.379533 2.151566 1.088298 2.488782 7 C 2.878492 2.315571 3.025306 3.200193 3.492429 8 H 2.896170 2.527701 3.705048 3.489021 3.170312 9 C 3.200177 3.025388 2.315402 2.878418 3.956541 10 H 3.489066 3.705167 2.527659 2.896186 4.091891 11 H 3.386210 3.811757 1.089069 2.140883 4.273667 12 H 2.140880 1.089069 3.811748 3.386215 2.468924 13 C 2.920305 2.558874 1.515117 2.516887 4.007572 14 H 3.843577 3.326205 2.145658 3.382444 4.925106 15 H 3.485223 3.278240 2.124740 2.988620 4.523686 16 C 2.516897 1.515109 2.558885 2.920329 3.490392 17 H 3.382427 2.145652 3.326163 3.843563 4.285505 18 H 2.988703 2.124744 3.278314 3.485319 3.844565 19 O 4.373949 3.929626 3.029071 3.987358 5.233870 20 O 3.987395 3.029197 3.929514 4.373933 4.656104 21 C 4.709968 3.863557 3.863437 4.709941 5.547677 22 H 4.901652 3.924792 3.924695 4.901631 5.837248 23 H 5.723602 4.879288 4.879166 5.723573 6.499548 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492344 1.389217 2.212758 0.000000 10 H 3.170305 2.212732 2.689087 1.077273 0.000000 11 H 2.468937 3.766337 4.479832 2.718960 2.630821 12 H 4.273669 2.719113 2.630853 3.766413 4.479920 13 C 3.490385 3.205955 4.061166 2.848399 3.507632 14 H 4.285524 3.328442 4.336046 2.791090 3.526560 15 H 3.844479 4.284950 5.091149 3.897162 4.447363 16 C 4.007595 2.848446 3.507578 3.205950 4.061227 17 H 4.925088 2.791056 3.526439 3.328395 4.336040 18 H 4.523789 3.897230 4.447340 4.284954 5.091235 19 O 4.656048 2.264910 3.241739 1.392927 2.081986 20 O 5.233844 1.392909 2.081989 2.264923 3.241712 21 C 5.547634 2.263180 3.209045 2.263195 3.209027 22 H 5.837215 2.942622 3.937708 2.942627 3.937712 23 H 6.499503 3.065339 3.850315 3.065366 3.850285 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214508 3.538711 0.000000 14 H 2.487466 4.214363 1.095538 0.000000 15 H 2.574100 4.218075 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183132 17 H 4.214321 2.487471 2.210967 2.367000 2.909278 18 H 4.218123 2.574119 2.183132 2.909221 2.283788 19 O 3.185370 4.623152 3.083410 2.507937 4.072654 20 O 4.623040 3.185515 3.617299 3.424067 4.672261 21 C 4.285172 4.285307 3.438661 2.833425 4.435248 22 H 4.367853 4.367969 3.094276 2.351416 3.938107 23 H 5.194416 5.194554 4.507122 3.810032 5.475421 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098893 1.748714 0.000000 19 O 3.617328 3.424060 4.672272 0.000000 20 O 3.083419 2.507881 4.072657 2.295988 0.000000 21 C 3.438683 2.833413 4.435241 1.424524 1.424529 22 H 3.094295 2.351427 3.938078 2.073917 2.073914 23 H 4.507140 3.810015 5.475406 2.072169 2.072168 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 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 2.109590 0.703783 -0.726857 2 6 0 1.194064 1.364529 0.078087 3 6 0 1.193913 -1.364523 0.078242 4 6 0 2.109539 -0.703973 -0.726765 5 1 0 2.649213 1.244224 -1.502179 6 1 0 2.649123 -1.244558 -1.502014 7 6 0 -0.758522 0.694543 -0.970910 8 1 0 -0.506217 1.344434 -1.792185 9 6 0 -0.758501 -0.694674 -0.970792 10 1 0 -0.506301 -1.344653 -1.792036 11 1 0 1.088448 -2.444695 -0.012176 12 1 0 1.088648 2.444690 -0.012513 13 6 0 0.792579 -0.778970 1.416764 14 1 0 -0.180706 -1.183351 1.715755 15 1 0 1.508064 -1.141747 2.167787 16 6 0 0.792608 0.779188 1.416655 17 1 0 -0.180687 1.183649 1.715514 18 1 0 1.508042 1.142041 2.167693 19 8 0 -1.815876 -1.147990 -0.185486 20 8 0 -1.815851 1.147998 -0.185653 21 6 0 -2.404459 0.000051 0.418534 22 1 0 -2.200900 0.000133 1.498171 23 1 0 -3.487772 0.000054 0.239538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100530 1.0126947 0.9486289 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 2 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00009 0.00019 0.00040 0.00110 7 3PX 0.00046 -0.00005 -0.00024 0.00002 -0.00054 8 3PY 0.00016 -0.00021 -0.00025 0.00017 -0.00035 9 3PZ -0.00027 0.00008 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 -0.00001 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00114 -0.00010 -0.00079 0.00148 -0.00369 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY -0.00048 0.00010 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00068 0.00093 -0.00079 0.00148 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY -0.00034 0.00036 -0.00067 0.00037 0.00137 39 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00068 -0.00095 0.00019 0.00041 -0.00110 52 3PX -0.00028 0.00037 -0.00024 0.00002 0.00054 53 3PY 0.00027 -0.00003 0.00025 -0.00017 -0.00035 54 3PZ 0.00021 -0.00019 0.00019 -0.00007 -0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 60 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70256 -0.70184 66 2S 0.00028 0.00014 -0.00038 0.03463 -0.03558 67 2PX -0.00026 -0.00003 -0.00006 -0.00041 0.00036 68 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 69 2PZ 0.00021 0.00003 0.00002 0.00060 -0.00067 70 3S -0.00223 -0.00034 0.00089 -0.00717 0.01899 71 3PX 0.00110 -0.00010 -0.00066 -0.00005 -0.00024 72 3PY -0.00060 -0.00023 -0.00057 -0.00047 -0.00480 73 3PZ -0.00095 0.00018 0.00080 -0.00080 0.00264 74 4XX 0.00012 0.00000 0.00007 -0.00639 0.00611 75 4YY 0.00013 -0.00008 -0.00003 -0.00645 0.00589 76 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 77 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 78 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 79 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 80 8 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 81 2S 0.00000 0.00012 0.00039 0.00139 -0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70150 0.70290 83 2S -0.00002 0.00031 -0.00038 0.03457 0.03563 84 2PX 0.00011 -0.00024 -0.00006 -0.00041 -0.00036 85 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 86 2PZ -0.00009 0.00019 0.00002 0.00060 0.00067 87 3S 0.00087 -0.00209 0.00089 -0.00715 -0.01900 88 3PX -0.00066 0.00089 -0.00066 -0.00005 0.00024 89 3PY -0.00012 0.00063 0.00057 0.00048 -0.00480 90 3PZ 0.00064 -0.00072 0.00080 -0.00080 -0.00264 91 4XX -0.00007 0.00010 0.00007 -0.00639 -0.00612 92 4YY -0.00013 0.00007 -0.00003 -0.00644 -0.00590 93 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 94 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 95 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 96 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 97 10 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 98 2S 0.00010 0.00006 0.00039 0.00139 0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 104 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 105 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 106 2PY -0.00001 0.00000 -0.00004 -0.00004 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-0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93692 144 2PY 0.96351 145 2PZ 1.01241 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55961 149 3PZ 0.56886 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00485 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93693 159 2PY 0.96353 160 2PZ 1.01239 161 3S 1.00628 162 3PX 0.52120 163 3PY 0.55962 164 3PZ 0.56884 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906249 0.553384 -0.043948 0.509960 0.367131 -0.051748 2 C 0.553384 4.999281 -0.022705 -0.043952 -0.052127 0.006076 3 C -0.043948 -0.022705 4.999302 0.553357 0.006076 -0.052127 4 C 0.509960 -0.043952 0.553357 4.906300 -0.051750 0.367132 5 H 0.367131 -0.052127 0.006076 -0.051750 0.624217 -0.007408 6 H -0.051748 0.006076 -0.052127 0.367132 -0.007408 0.624215 7 C -0.016894 0.109691 -0.006325 -0.022841 0.000631 -0.000074 8 H -0.004215 -0.018637 0.001041 0.002108 0.000298 0.000020 9 C -0.022836 -0.006324 0.109710 -0.016910 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018645 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007993 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031230 -0.033027 0.374480 -0.023523 -0.000156 0.005698 14 H 0.001073 0.001389 -0.033808 0.003494 0.000017 -0.000199 15 H 0.001689 0.002384 -0.039440 -0.005867 -0.000001 -0.000050 16 C -0.023525 0.374486 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033808 0.001388 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039440 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010801 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022836 0.002107 0.007379 -0.042416 2 C 0.109691 -0.018637 -0.006324 0.001042 0.000137 0.361915 3 C -0.006325 0.001041 0.109710 -0.018645 0.361915 0.000137 4 C -0.022841 0.002108 -0.016910 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923703 0.381023 0.490186 -0.042181 0.001100 -0.008906 8 H 0.381023 0.540717 -0.042181 -0.000192 -0.000034 -0.000380 9 C 0.490186 -0.042181 4.923720 0.381023 -0.008908 0.001100 10 H -0.042181 -0.000192 0.381023 0.540729 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008908 -0.000380 0.613630 -0.000004 12 H -0.008906 -0.000380 0.001100 -0.000034 -0.000004 0.613630 13 C -0.014421 0.000286 -0.004127 0.000462 -0.051197 0.005215 14 H 0.000554 -0.000050 -0.010499 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014418 0.000286 0.005215 -0.051198 17 H -0.010503 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039161 0.002500 0.230624 -0.036734 0.000524 -0.000011 20 O 0.230634 -0.036733 -0.039161 0.002500 -0.000011 0.000524 21 C -0.058170 0.005649 -0.058171 0.005648 -0.000038 -0.000038 22 H 0.004885 -0.000394 0.004884 -0.000394 0.000009 0.000009 23 H 0.003980 0.000082 0.003981 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023525 0.003494 -0.005866 2 C -0.033027 0.001389 0.002384 0.374486 -0.033808 -0.039440 3 C 0.374480 -0.033808 -0.039440 -0.033026 0.001388 0.002384 4 C -0.023523 0.003494 -0.005867 -0.031229 0.001073 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004127 -0.010499 0.002065 -0.014418 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060550 0.352752 0.375827 0.333676 -0.027673 -0.034064 14 H 0.352752 0.605942 -0.042572 -0.027674 -0.012410 0.004405 15 H 0.375827 -0.042572 0.602105 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060546 0.352750 0.375828 17 H -0.027673 -0.012410 0.004406 0.352750 0.605945 -0.042574 18 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 19 O -0.004491 0.013070 0.000029 0.000320 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004493 0.013072 0.000029 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000522 -0.001798 0.000088 0.000522 -0.001799 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 2 C -0.000388 -0.010799 0.000261 0.000713 -0.000074 3 C -0.010801 -0.000388 0.000261 0.000713 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039161 0.230634 -0.058170 0.004885 0.003980 8 H 0.002500 -0.036733 0.005649 -0.000394 0.000082 9 C 0.230624 -0.039161 -0.058171 0.004884 0.003981 10 H -0.036734 0.002500 0.005648 -0.000394 0.000082 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004491 0.000321 -0.000444 0.000522 0.000065 14 H 0.013070 0.000123 -0.000290 -0.001798 0.000258 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004493 -0.000445 0.000522 0.000065 17 H 0.000123 0.013072 -0.000290 -0.001799 0.000258 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190605 -0.042474 0.255638 -0.050904 -0.035479 20 O -0.042474 8.190589 0.255630 -0.050903 -0.035478 21 C 0.255638 0.255630 4.669088 0.360629 0.366200 22 H -0.050904 -0.050903 0.360629 0.665396 -0.072749 23 H -0.035479 -0.035478 0.366200 -0.072749 0.618341 Mulliken charges: 1 1 C -0.110661 2 C -0.149477 3 C -0.149478 4 C -0.110662 5 H 0.115827 6 H 0.115826 7 C 0.074802 8 H 0.168164 9 C 0.074792 10 H 0.168161 11 H 0.122808 12 H 0.122806 13 C -0.285500 14 H 0.146523 15 H 0.146377 16 C -0.285508 17 H 0.146525 18 H 0.146376 19 O -0.474004 20 O -0.473994 21 C 0.199161 22 H 0.140604 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.026671 3 C -0.026670 4 C 0.005164 7 C 0.242967 9 C 0.242952 13 C 0.007400 16 C 0.007393 19 O -0.474004 20 O -0.473994 21 C 0.490298 Electronic spatial extent (au): = 1462.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= -0.0008 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0011 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0004 YYZ= -4.6289 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0307 ZZZZ= -400.8077 XXXY= -0.0028 XXXZ= -25.2343 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= 1.4106 ZZZY= -0.0017 XXYY= -270.3239 XXZZ= -230.4653 YYZZ= -137.0200 XXYZ= 0.0018 YYXZ= -2.4751 ZZXY= 0.0005 N-N= 6.505227749722D+02 E-N=-2.466014116007D+03 KE= 4.958562912518D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026232 2 O -19.176830 29.026277 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889992 7 O -10.186413 15.884525 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756403 20 O -0.603977 1.457280 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178769 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142233 28 O -0.441062 1.574478 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292314 33 O -0.373262 1.574627 34 O -0.355250 2.367357 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469874 38 O -0.317079 1.391342 39 O -0.286252 1.368570 40 O -0.198000 1.279608 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112318 0.984335 46 V 0.119120 1.771732 47 V 0.122465 1.841693 48 V 0.123158 1.000068 49 V 0.135169 1.073540 50 V 0.144246 1.535751 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171448 1.388952 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353042 57 V 0.203004 1.219677 58 V 0.228815 1.314937 59 V 0.236115 1.143405 60 V 0.242695 1.411919 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752517 65 V 0.370111 2.525415 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842596 69 V 0.491399 1.615899 70 V 0.508272 2.036060 71 V 0.523157 2.095907 72 V 0.546506 2.522757 73 V 0.547872 1.755644 74 V 0.548669 2.108019 75 V 0.568897 2.371416 76 V 0.579354 2.171803 77 V 0.607446 2.323651 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359068 81 V 0.663101 2.521632 82 V 0.678638 2.532029 83 V 0.712839 2.399733 84 V 0.722948 2.418595 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173996 88 V 0.795756 2.393431 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841994 2.285388 93 V 0.854436 2.766167 94 V 0.864518 2.706301 95 V 0.880619 2.597231 96 V 0.884471 2.488864 97 V 0.885196 2.711263 98 V 0.887090 2.867988 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656080 102 V 0.940278 2.589280 103 V 0.951221 2.714829 104 V 1.007968 2.256234 105 V 1.014398 2.335467 106 V 1.022972 2.836241 107 V 1.027192 2.465812 108 V 1.092046 3.076257 109 V 1.099176 2.655349 110 V 1.114142 2.822311 111 V 1.149189 2.615959 112 V 1.151810 2.999929 113 V 1.189379 2.470829 114 V 1.204063 2.547918 115 V 1.251298 2.394836 116 V 1.264443 2.522740 117 V 1.367271 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557562 120 V 1.427155 2.655776 121 V 1.432168 2.569784 122 V 1.438607 2.643353 123 V 1.475733 2.604469 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585307 2.729159 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847912 130 V 1.723417 2.955699 131 V 1.758448 2.889987 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549540 141 V 1.978280 3.713269 142 V 1.981006 3.536605 143 V 2.000548 3.502646 144 V 2.019345 3.666136 145 V 2.041529 3.521297 146 V 2.088855 3.490860 147 V 2.120259 3.689688 148 V 2.140781 3.517673 149 V 2.160263 3.640895 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262094 3.557702 153 V 2.279789 3.600079 154 V 2.291936 3.680199 155 V 2.309524 3.817471 156 V 2.318515 3.601862 157 V 2.371179 3.779064 158 V 2.401492 3.844873 159 V 2.434363 3.875187 160 V 2.448045 3.771081 161 V 2.451423 3.854445 162 V 2.484060 3.927442 163 V 2.522272 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675715 4.223321 169 V 2.692961 4.304411 170 V 2.694418 4.369138 171 V 2.736161 4.291609 172 V 2.765833 4.302919 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944551 4.768070 177 V 3.105787 4.916534 178 V 3.131139 4.838644 179 V 4.006178 10.862383 180 V 4.105673 10.794414 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249959 184 V 4.362041 10.479332 185 V 4.370215 10.258817 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562912518D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|TFI15|07-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,2.11824381,0.7045895299,-0.6567175348|C,1.1758446712,1.3646719872,0 .117156388|C,1.1762474374,-1.3643787147,0.1156490267|C,2.1184785629,-0 .7031662382,-0.6574822619|H,2.6837064146,1.245606276,-1.4129901989|H,2 .6841206813,-1.2431754517,-1.4143391223|C,-0.7399551467,0.6949706988,- 0.9977791996|H,-0.4601108821,1.3454123797,-1.8096420857|C,-0.739652757 5,-0.6942464207,-0.9985041998|H,-0.4596495618,-1.3436743518,-1.8111289 48|H,1.0741274745,-2.4445152933,0.0210551194|H,1.0733357342,2.44486962 78,0.0236937576|C,0.7296887763,-0.7797224124,1.4401649681|H,-0.2530822 46,-1.1844655763,1.7057739666|H,1.4194007232,-1.1428281521,2.214770322 1|C,0.7294023201,0.7784356709,1.4410041313|H,-0.2535393887,1.182534373 ,1.7069713469|H,1.4189134172,1.1409595928,2.2160626624|O,-1.8229266943 ,-1.148239172,-0.2497368392|O,-1.8233668347,1.1477485488,-0.2485083649 |C,-2.4318654207,-0.0006775593,0.3346988038|H,-2.2649892676,-0.0012210 734,1.420610715|H,-3.508493823,-0.0007642691,0.1191135474||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=7.445e-009|RMSF=1.452e-005 |Dipole=-0.1114286,0.0000624,-0.1023563|Quadrupole=-1.0452067,-1.32854 6,2.3737526,0.001117,-2.0470479,-0.0024264|PG=C01 [X(C9H12O2)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 15 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:53:58 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.11824381,0.7045895299,-0.6567175348 C,0,1.1758446712,1.3646719872,0.117156388 C,0,1.1762474374,-1.3643787147,0.1156490267 C,0,2.1184785629,-0.7031662382,-0.6574822619 H,0,2.6837064146,1.245606276,-1.4129901989 H,0,2.6841206813,-1.2431754517,-1.4143391223 C,0,-0.7399551467,0.6949706988,-0.9977791996 H,0,-0.4601108821,1.3454123797,-1.8096420857 C,0,-0.7396527575,-0.6942464207,-0.9985041998 H,0,-0.4596495618,-1.3436743518,-1.811128948 H,0,1.0741274745,-2.4445152933,0.0210551194 H,0,1.0733357342,2.4448696278,0.0236937576 C,0,0.7296887763,-0.7797224124,1.4401649681 H,0,-0.253082246,-1.1844655763,1.7057739666 H,0,1.4194007232,-1.1428281521,2.2147703221 C,0,0.7294023201,0.7784356709,1.4410041313 H,0,-0.2535393887,1.182534373,1.7069713469 H,0,1.4189134172,1.1409595928,2.2160626624 O,0,-1.8229266943,-1.148239172,-0.2497368392 O,0,-1.8233668347,1.1477485488,-0.2485083649 C,0,-2.4318654207,-0.0006775593,0.3346988038 H,0,-2.2649892676,-0.0012210734,1.420610715 H,0,-3.508493823,-0.0007642691,0.1191135474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2858 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9691 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2247 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2464 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.652 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7279 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5327 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9726 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2241 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2445 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6521 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7322 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4527 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7793 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2864 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4712 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8153 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8881 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1093 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2788 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9964 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8192 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4775 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8889 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1062 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9945 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2769 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4984 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6815 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7311 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.668 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6633 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5204 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7308 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4984 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6823 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6634 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2787 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6675 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.521 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8831 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8828 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8878 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8873 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7869 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4388 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4819 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4804 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2474 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6745 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4374 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8415 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5856 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4737 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1613 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1588 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9732 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5218 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0811 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9121 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.407 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0336 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6059 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8991 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6602 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6186 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5735 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.997 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0226 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9323 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3618 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5748 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6199 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8096 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2485 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8379 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6777 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5913 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4431 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4705 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5234 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9714 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0828 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4091 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9143 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0315 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.897 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6082 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6624 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5816 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9887 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6266 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.934 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3636 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.021 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6203 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8094 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5752 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1777 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1531 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1687 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0096 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6789 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1499 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6718 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0026 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4625 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4322 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.641 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4624 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6451 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4253 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4507 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.8305 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.1205 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0043 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7614 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7016 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7702 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0045 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5325 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6922 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5421 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0051 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0711 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.5796 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4576 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1132 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.823 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0678 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.5854 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0355 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.461 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3548 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0339 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.463 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.3535 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6595 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3008 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3003 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6589 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.68 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6786 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 2.118244 0.704590 -0.656718 2 6 0 1.175845 1.364672 0.117156 3 6 0 1.176247 -1.364379 0.115649 4 6 0 2.118479 -0.703166 -0.657482 5 1 0 2.683706 1.245606 -1.412990 6 1 0 2.684121 -1.243175 -1.414339 7 6 0 -0.739955 0.694971 -0.997779 8 1 0 -0.460111 1.345412 -1.809642 9 6 0 -0.739653 -0.694246 -0.998504 10 1 0 -0.459650 -1.343674 -1.811129 11 1 0 1.074127 -2.444515 0.021055 12 1 0 1.073336 2.444870 0.023694 13 6 0 0.729689 -0.779722 1.440165 14 1 0 -0.253082 -1.184466 1.705774 15 1 0 1.419401 -1.142828 2.214770 16 6 0 0.729402 0.778436 1.441004 17 1 0 -0.253539 1.182534 1.706971 18 1 0 1.418913 1.140960 2.216063 19 8 0 -1.822927 -1.148239 -0.249737 20 8 0 -1.823367 1.147749 -0.248508 21 6 0 -2.431865 -0.000678 0.334699 22 1 0 -2.264989 -0.001221 1.420611 23 1 0 -3.508494 -0.000764 0.119114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386617 0.000000 3 C 2.400945 2.729051 0.000000 4 C 1.407756 2.400954 1.386627 0.000000 5 H 1.088299 2.151551 3.379525 2.165176 0.000000 6 H 2.165178 3.379533 2.151566 1.088298 2.488782 7 C 2.878492 2.315571 3.025306 3.200193 3.492429 8 H 2.896170 2.527701 3.705048 3.489021 3.170312 9 C 3.200177 3.025388 2.315402 2.878418 3.956541 10 H 3.489066 3.705167 2.527659 2.896186 4.091891 11 H 3.386210 3.811757 1.089069 2.140883 4.273667 12 H 2.140880 1.089069 3.811748 3.386215 2.468924 13 C 2.920305 2.558874 1.515117 2.516887 4.007572 14 H 3.843577 3.326205 2.145658 3.382444 4.925106 15 H 3.485223 3.278240 2.124740 2.988620 4.523686 16 C 2.516897 1.515109 2.558885 2.920329 3.490392 17 H 3.382427 2.145652 3.326163 3.843563 4.285505 18 H 2.988703 2.124744 3.278314 3.485319 3.844565 19 O 4.373949 3.929626 3.029071 3.987358 5.233870 20 O 3.987395 3.029197 3.929514 4.373933 4.656104 21 C 4.709968 3.863557 3.863437 4.709941 5.547677 22 H 4.901652 3.924792 3.924695 4.901631 5.837248 23 H 5.723602 4.879288 4.879166 5.723573 6.499548 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492344 1.389217 2.212758 0.000000 10 H 3.170305 2.212732 2.689087 1.077273 0.000000 11 H 2.468937 3.766337 4.479832 2.718960 2.630821 12 H 4.273669 2.719113 2.630853 3.766413 4.479920 13 C 3.490385 3.205955 4.061166 2.848399 3.507632 14 H 4.285524 3.328442 4.336046 2.791090 3.526560 15 H 3.844479 4.284950 5.091149 3.897162 4.447363 16 C 4.007595 2.848446 3.507578 3.205950 4.061227 17 H 4.925088 2.791056 3.526439 3.328395 4.336040 18 H 4.523789 3.897230 4.447340 4.284954 5.091235 19 O 4.656048 2.264910 3.241739 1.392927 2.081986 20 O 5.233844 1.392909 2.081989 2.264923 3.241712 21 C 5.547634 2.263180 3.209045 2.263195 3.209027 22 H 5.837215 2.942622 3.937708 2.942627 3.937712 23 H 6.499503 3.065339 3.850315 3.065366 3.850285 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214508 3.538711 0.000000 14 H 2.487466 4.214363 1.095538 0.000000 15 H 2.574100 4.218075 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183132 17 H 4.214321 2.487471 2.210967 2.367000 2.909278 18 H 4.218123 2.574119 2.183132 2.909221 2.283788 19 O 3.185370 4.623152 3.083410 2.507937 4.072654 20 O 4.623040 3.185515 3.617299 3.424067 4.672261 21 C 4.285172 4.285307 3.438661 2.833425 4.435248 22 H 4.367853 4.367969 3.094276 2.351416 3.938107 23 H 5.194416 5.194554 4.507122 3.810032 5.475421 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098893 1.748714 0.000000 19 O 3.617328 3.424060 4.672272 0.000000 20 O 3.083419 2.507881 4.072657 2.295988 0.000000 21 C 3.438683 2.833413 4.435241 1.424524 1.424529 22 H 3.094295 2.351427 3.938078 2.073917 2.073914 23 H 4.507140 3.810015 5.475406 2.072169 2.072168 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098001 1.800055 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 2.109590 0.703783 -0.726857 2 6 0 1.194064 1.364529 0.078087 3 6 0 1.193913 -1.364523 0.078242 4 6 0 2.109539 -0.703973 -0.726765 5 1 0 2.649213 1.244224 -1.502179 6 1 0 2.649123 -1.244558 -1.502014 7 6 0 -0.758522 0.694543 -0.970910 8 1 0 -0.506217 1.344434 -1.792185 9 6 0 -0.758501 -0.694674 -0.970792 10 1 0 -0.506301 -1.344653 -1.792036 11 1 0 1.088448 -2.444695 -0.012176 12 1 0 1.088648 2.444690 -0.012513 13 6 0 0.792579 -0.778970 1.416764 14 1 0 -0.180706 -1.183351 1.715755 15 1 0 1.508064 -1.141747 2.167787 16 6 0 0.792608 0.779188 1.416655 17 1 0 -0.180687 1.183649 1.715514 18 1 0 1.508042 1.142041 2.167693 19 8 0 -1.815876 -1.147990 -0.185486 20 8 0 -1.815851 1.147998 -0.185653 21 6 0 -2.404459 0.000051 0.418534 22 1 0 -2.200900 0.000133 1.498171 23 1 0 -3.487772 0.000054 0.239538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100530 1.0126947 0.9486289 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986547377055 1.329957260394 -1.373559854143 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 3.986547377055 1.329957260394 -1.373559854143 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 3.986547377055 1.329957260394 -1.373559854143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986547377055 1.329957260394 -1.373559854143 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256454290718 2.578585260184 0.147562518181 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 2.256454290718 2.578585260184 0.147562518181 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 2.256454290718 2.578585260184 0.147562518181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256454290718 2.578585260184 0.147562518181 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256168130229 -2.578573995716 0.147855970602 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 2.256168130229 -2.578573995716 0.147855970602 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 2.256168130229 -2.578573995716 0.147855970602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256168130229 -2.578573995716 0.147855970602 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986451558892 -1.330316025307 -1.373385972947 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 3.986451558892 -1.330316025307 -1.373385972947 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 3.986451558892 -1.330316025307 -1.373385972947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986451558892 -1.330316025307 -1.373385972947 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006287172204 2.351243548130 -2.838707603308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006287172204 2.351243548130 -2.838707603308 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006116544104 -2.351873064180 -2.838394401504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006116544104 -2.351873064180 -2.838394401504 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433399747324 1.312495952665 -1.834754562446 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 C7 Shell 22 SP 3 bf 66 - 69 -1.433399747324 1.312495952665 -1.834754562446 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 C7 Shell 23 SP 1 bf 70 - 73 -1.433399747324 1.312495952665 -1.834754562446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433399747324 1.312495952665 -1.834754562446 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956610636250 2.540612186292 -3.386738427933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956610636250 2.540612186292 -3.386738427933 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433358826139 -1.312744352218 -1.834531487831 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 C9 Shell 28 SP 3 bf 83 - 86 -1.433358826139 -1.312744352218 -1.834531487831 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 C9 Shell 29 SP 1 bf 87 - 90 -1.433358826139 -1.312744352218 -1.834531487831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433358826139 -1.312744352218 -1.834531487831 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956770979833 -2.541026125006 -3.386456371834 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 -0.956770979833 -2.541026125006 -3.386456371834 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056869495969 -4.619804905573 -0.023008769303 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 2.056869495969 -4.619804905573 -0.023008769303 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057245744485 4.619794990400 -0.023647051479 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 2.057245744485 4.619794990400 -0.023647051479 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497757515099 -1.472040834754 2.677295267399 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 C13 Shell 38 SP 3 bf 104 - 107 1.497757515099 -1.472040834754 2.677295267399 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 C13 Shell 39 SP 1 bf 108 - 111 1.497757515099 -1.472040834754 2.677295267399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497757515099 -1.472040834754 2.677295267399 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.341485731433 -2.236208915774 3.242306711488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.341485731433 -2.236208915774 3.242306711488 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849828274491 -2.157589244604 4.096523774452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.849828274491 -2.157589244604 4.096523774452 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497812824625 1.472451683465 2.677090789904 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 1.497812824625 1.472451683465 2.677090789904 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 1.497812824625 1.472451683465 2.677090789904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497812824625 1.472451683465 2.677090789904 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.341448189340 2.236773377195 3.241851328054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.341448189340 2.236773377195 3.241851328054 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849785948947 2.158144924361 4.096346205245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.849785948947 2.158144924361 4.096346205245 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431508857108 -2.169387204529 -0.350517313025 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431508857108 -2.169387204529 -0.350517313025 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431508857108 -2.169387204529 -0.350517313025 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431508857108 -2.169387204529 -0.350517313025 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431461942862 2.169401481321 -0.350832674849 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431461942862 2.169401481321 -0.350832674849 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431461942862 2.169401481321 -0.350832674849 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431461942862 2.169401481321 -0.350832674849 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543769814446 0.000096129227 0.790915563549 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543769814446 0.000096129227 0.790915563549 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543769814446 0.000096129227 0.790915563549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543769814446 0.000096129227 0.790915563549 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.159097306230 0.000250685048 2.831133749707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.159097306230 0.000250685048 2.831133749707 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590933789611 0.000101861728 0.452661365799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590933789611 0.000101861728 0.452661365799 0.1612777588D+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 650.5227749722 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: "H:\Computation TS\Ex_2_exo_B3LYP_TS_4.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=164757868. 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) = -500.488668969 A.U. after 1 cycles NFock= 1 Conv=0.89D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 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= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 2 2S 0.00011 0.00001 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00117 0.00005 0.00019 0.00041 0.00110 7 3PX 0.00046 -0.00004 -0.00024 0.00002 -0.00054 8 3PY 0.00017 -0.00021 -0.00025 0.00017 -0.00035 9 3PZ -0.00027 0.00007 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 -0.00001 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00115 -0.00007 -0.00079 0.00148 -0.00369 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY -0.00048 0.00009 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00008 -0.00013 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00071 0.00091 -0.00079 0.00148 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY -0.00035 0.00035 -0.00067 0.00037 0.00137 39 3PZ -0.00012 -0.00020 -0.00037 0.00000 -0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00006 0.00010 -0.00007 -0.00010 -0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00071 -0.00093 0.00019 0.00041 -0.00110 52 3PX -0.00029 0.00036 -0.00024 0.00002 0.00054 53 3PY 0.00027 -0.00002 0.00025 -0.00017 -0.00035 54 3PZ 0.00022 -0.00018 0.00019 -0.00007 -0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 60 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70212 -0.70228 66 2S 0.00027 0.00015 -0.00038 0.03461 -0.03560 67 2PX -0.00026 -0.00004 -0.00006 -0.00041 0.00036 68 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 69 2PZ 0.00021 0.00003 0.00002 0.00060 -0.00067 70 3S -0.00222 -0.00040 0.00089 -0.00716 0.01899 71 3PX 0.00110 -0.00007 -0.00066 -0.00005 -0.00024 72 3PY -0.00060 -0.00024 -0.00057 -0.00047 -0.00480 73 3PZ -0.00096 0.00015 0.00080 -0.00080 0.00264 74 4XX 0.00012 0.00000 0.00007 -0.00639 0.00611 75 4YY 0.00013 -0.00007 -0.00003 -0.00645 0.00589 76 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 77 4XY -0.00007 -0.00005 0.00004 -0.00009 -0.00002 78 4XZ -0.00007 -0.00001 -0.00018 -0.00019 0.00019 79 4YZ 0.00006 0.00005 0.00000 -0.00007 0.00001 80 8 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 81 2S 0.00000 0.00012 0.00039 0.00139 -0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70194 0.70246 83 2S -0.00003 0.00031 -0.00038 0.03460 0.03561 84 2PX 0.00012 -0.00024 -0.00006 -0.00041 -0.00036 85 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 86 2PZ -0.00009 0.00019 0.00002 0.00060 0.00067 87 3S 0.00093 -0.00206 0.00089 -0.00716 -0.01899 88 3PX -0.00068 0.00087 -0.00066 -0.00005 0.00024 89 3PY -0.00014 0.00063 0.00057 0.00047 -0.00480 90 3PZ 0.00066 -0.00070 0.00080 -0.00080 -0.00264 91 4XX -0.00007 0.00010 0.00007 -0.00639 -0.00611 92 4YY -0.00013 0.00007 -0.00003 -0.00645 -0.00590 93 4ZZ -0.00005 0.00004 -0.00003 -0.00635 -0.00605 94 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 95 4XZ 0.00004 -0.00006 -0.00018 -0.00019 -0.00019 96 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 97 10 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 98 2S 0.00010 0.00007 0.00039 0.00139 0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00008 0.00007 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 -0.00002 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 104 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 105 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 106 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 107 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00027 108 3S 0.00048 0.00012 0.00051 -0.00023 0.00028 109 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 110 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 111 3PZ -0.00036 0.00028 -0.00041 -0.00027 -0.00056 112 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 117 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 118 14 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 119 2S 0.00012 -0.00043 0.00010 -0.00027 -0.00023 120 15 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 121 2S 0.00009 -0.00009 0.00012 0.00049 0.00082 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 123 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 124 2PX -0.00002 0.00001 0.00006 0.00013 -0.00015 125 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 126 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 127 3S -0.00017 0.00046 0.00051 -0.00023 -0.00028 128 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 129 3PY 0.00020 -0.00001 0.00001 -0.00019 0.00084 130 3PZ 0.00044 -0.00014 -0.00041 -0.00027 0.00056 131 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 136 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 137 17 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 138 2S -0.00042 -0.00014 0.00010 -0.00027 0.00023 139 18 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 140 2S -0.00012 0.00003 0.00012 0.00049 -0.00082 141 19 O 1S -0.29437 0.94805 -0.00007 -0.00003 -0.00014 142 2S -0.00757 0.02460 0.00001 0.00009 -0.00035 143 2PX -0.00008 0.00025 0.00009 -0.00008 -0.00006 144 2PY -0.00028 0.00084 0.00000 0.00004 -0.00003 145 2PZ 0.00005 -0.00009 -0.00006 0.00006 0.00002 146 3S -0.00410 0.01255 0.00114 0.00000 0.00351 147 3PX -0.00021 0.00031 -0.00053 0.00028 0.00045 148 3PY -0.00002 0.00039 -0.00039 -0.00072 0.00031 149 3PZ 0.00005 -0.00014 0.00039 -0.00014 0.00008 150 4XX 0.00246 -0.00784 -0.00010 -0.00015 -0.00038 151 4YY 0.00242 -0.00794 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00246 -0.00785 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 154 4XZ 0.00001 0.00005 0.00020 0.00032 0.00037 155 4YZ 0.00001 -0.00002 -0.00020 0.00004 0.00013 156 20 O 1S 0.94805 0.29438 -0.00007 -0.00003 0.00014 157 2S 0.02456 0.00769 0.00001 0.00009 0.00035 158 2PX 0.00025 0.00008 0.00009 -0.00008 0.00006 159 2PY -0.00085 -0.00024 0.00000 -0.00004 -0.00003 160 2PZ -0.00010 -0.00001 -0.00006 0.00006 -0.00002 161 3S 0.01266 0.00373 0.00114 0.00000 -0.00351 162 3PX 0.00037 0.00000 -0.00053 0.00028 -0.00045 163 3PY -0.00033 -0.00020 0.00039 0.00072 0.00031 164 3PZ -0.00014 -0.00004 0.00039 -0.00014 -0.00008 165 4XX -0.00786 -0.00242 -0.00010 -0.00015 0.00038 166 4YY -0.00792 -0.00250 -0.00050 -0.00004 0.00038 167 4ZZ -0.00786 -0.00242 -0.00002 -0.00008 0.00034 168 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 169 4XZ 0.00003 0.00003 0.00020 0.00032 -0.00037 170 4YZ 0.00002 0.00001 0.00020 -0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00016 0.00031 0.04864 -0.00058 0.00000 173 2PX 0.00007 0.00014 0.00077 0.00008 0.00000 174 2PY 0.00037 -0.00020 0.00000 0.00000 0.00008 175 2PZ -0.00010 -0.00018 -0.00066 -0.00010 0.00000 176 3S -0.00133 -0.00253 -0.01350 0.00274 0.00000 177 3PX -0.00020 -0.00038 -0.00060 0.00136 0.00000 178 3PY -0.00101 0.00053 0.00000 0.00000 0.00025 179 3PZ 0.00027 0.00051 -0.00001 -0.00099 0.00000 180 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 181 4YY 0.00018 0.00034 -0.00875 0.00003 0.00000 182 4ZZ 0.00005 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00006 0.00000 0.00000 -0.00002 184 4XZ -0.00004 -0.00008 -0.00006 -0.00025 0.00000 185 4YZ -0.00015 0.00008 0.00000 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0.001073 -0.000199 0.000017 18 H -0.005866 -0.039440 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010801 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016893 -0.004215 -0.022836 0.002107 0.007379 -0.042416 2 C 0.109691 -0.018637 -0.006324 0.001042 0.000137 0.361915 3 C -0.006325 0.001041 0.109710 -0.018645 0.361915 0.000137 4 C -0.022841 0.002108 -0.016910 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923701 0.381023 0.490185 -0.042181 0.001100 -0.008906 8 H 0.381023 0.540717 -0.042181 -0.000192 -0.000034 -0.000380 9 C 0.490185 -0.042181 4.923722 0.381023 -0.008908 0.001100 10 H -0.042181 -0.000192 0.381023 0.540729 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008908 -0.000380 0.613630 -0.000004 12 H -0.008906 -0.000380 0.001100 -0.000034 -0.000004 0.613630 13 C -0.014421 0.000286 -0.004127 0.000462 -0.051197 0.005215 14 H 0.000554 -0.000050 -0.010499 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014418 0.000286 0.005215 -0.051198 17 H -0.010503 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039161 0.002500 0.230624 -0.036734 0.000524 -0.000011 20 O 0.230634 -0.036733 -0.039161 0.002500 -0.000011 0.000524 21 C -0.058170 0.005649 -0.058171 0.005648 -0.000038 -0.000038 22 H 0.004885 -0.000394 0.004884 -0.000394 0.000009 0.000009 23 H 0.003980 0.000082 0.003981 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023525 0.003494 -0.005866 2 C -0.033027 0.001389 0.002384 0.374486 -0.033808 -0.039440 3 C 0.374480 -0.033808 -0.039440 -0.033026 0.001388 0.002384 4 C -0.023523 0.003494 -0.005867 -0.031229 0.001073 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004127 -0.010499 0.002065 -0.014418 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060550 0.352752 0.375827 0.333676 -0.027673 -0.034064 14 H 0.352752 0.605942 -0.042572 -0.027674 -0.012410 0.004405 15 H 0.375827 -0.042572 0.602105 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060546 0.352750 0.375828 17 H -0.027673 -0.012410 0.004406 0.352750 0.605945 -0.042574 18 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 19 O -0.004491 0.013070 0.000029 0.000320 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004493 0.013072 0.000029 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000522 -0.001798 0.000088 0.000522 -0.001799 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 2 C -0.000388 -0.010799 0.000261 0.000713 -0.000074 3 C -0.010801 -0.000388 0.000261 0.000713 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039161 0.230634 -0.058170 0.004885 0.003980 8 H 0.002500 -0.036733 0.005649 -0.000394 0.000082 9 C 0.230624 -0.039161 -0.058171 0.004884 0.003981 10 H -0.036734 0.002500 0.005648 -0.000394 0.000082 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004491 0.000321 -0.000444 0.000522 0.000065 14 H 0.013070 0.000123 -0.000290 -0.001798 0.000258 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004493 -0.000445 0.000522 0.000065 17 H 0.000123 0.013072 -0.000290 -0.001799 0.000258 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190606 -0.042474 0.255638 -0.050904 -0.035479 20 O -0.042474 8.190588 0.255630 -0.050903 -0.035478 21 C 0.255638 0.255630 4.669088 0.360629 0.366200 22 H -0.050904 -0.050903 0.360629 0.665396 -0.072749 23 H -0.035479 -0.035478 0.366200 -0.072749 0.618341 Mulliken charges: 1 1 C -0.110660 2 C -0.149476 3 C -0.149480 4 C -0.110662 5 H 0.115826 6 H 0.115826 7 C 0.074804 8 H 0.168164 9 C 0.074790 10 H 0.168161 11 H 0.122808 12 H 0.122805 13 C -0.285500 14 H 0.146523 15 H 0.146377 16 C -0.285508 17 H 0.146525 18 H 0.146376 19 O -0.474004 20 O -0.473993 21 C 0.199161 22 H 0.140604 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.026671 3 C -0.026672 4 C 0.005164 7 C 0.242968 9 C 0.242951 13 C 0.007400 16 C 0.007393 19 O -0.474004 20 O -0.473993 21 C 0.490298 APT charges: 1 1 C -0.099150 2 C 0.123495 3 C 0.123546 4 C -0.099233 5 H 0.001910 6 H 0.001914 7 C 0.345804 8 H 0.008128 9 C 0.345754 10 H 0.008119 11 H -0.027095 12 H -0.027098 13 C 0.068951 14 H -0.021302 15 H -0.041900 16 C 0.068952 17 H -0.021301 18 H -0.041902 19 O -0.678456 20 O -0.678505 21 C 0.788441 22 H -0.070682 23 H -0.078392 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097240 2 C 0.096397 3 C 0.096451 4 C -0.097319 7 C 0.353933 9 C 0.353873 13 C 0.005749 16 C 0.005749 19 O -0.678456 20 O -0.678505 21 C 0.639368 Electronic spatial extent (au): = 1462.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= -0.0008 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0012 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0004 YYZ= -4.6289 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0308 ZZZZ= -400.8077 XXXY= -0.0028 XXXZ= -25.2343 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.4106 ZZZY= -0.0017 XXYY= -270.3239 XXZZ= -230.4653 YYZZ= -137.0200 XXYZ= 0.0018 YYXZ= -2.4751 ZZXY= 0.0005 N-N= 6.505227749722D+02 E-N=-2.466014116882D+03 KE= 4.958562910682D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026229 2 O -19.176830 29.026280 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889978 7 O -10.186413 15.884539 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169361 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756403 20 O -0.603977 1.457280 21 O -0.584675 1.408519 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142235 28 O -0.441062 1.574476 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292313 33 O -0.373262 1.574628 34 O -0.355250 2.367357 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469874 38 O -0.317079 1.391342 39 O -0.286252 1.368570 40 O -0.198000 1.279608 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112318 0.984336 46 V 0.119120 1.771732 47 V 0.122465 1.841693 48 V 0.123158 1.000068 49 V 0.135169 1.073540 50 V 0.144246 1.535752 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171447 1.388953 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353041 57 V 0.203004 1.219676 58 V 0.228815 1.314937 59 V 0.236115 1.143405 60 V 0.242695 1.411919 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752517 65 V 0.370111 2.525415 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842596 69 V 0.491399 1.615900 70 V 0.508272 2.036060 71 V 0.523157 2.095907 72 V 0.546506 2.522757 73 V 0.547872 1.755644 74 V 0.548669 2.108019 75 V 0.568897 2.371416 76 V 0.579354 2.171803 77 V 0.607446 2.323651 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359068 81 V 0.663101 2.521632 82 V 0.678638 2.532029 83 V 0.712839 2.399733 84 V 0.722948 2.418595 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173996 88 V 0.795756 2.393431 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841994 2.285388 93 V 0.854436 2.766167 94 V 0.864518 2.706301 95 V 0.880619 2.597231 96 V 0.884471 2.488864 97 V 0.885196 2.711262 98 V 0.887090 2.867989 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656080 102 V 0.940278 2.589280 103 V 0.951221 2.714829 104 V 1.007968 2.256234 105 V 1.014398 2.335467 106 V 1.022972 2.836241 107 V 1.027192 2.465812 108 V 1.092046 3.076257 109 V 1.099176 2.655349 110 V 1.114142 2.822310 111 V 1.149189 2.615959 112 V 1.151810 2.999929 113 V 1.189379 2.470829 114 V 1.204063 2.547918 115 V 1.251298 2.394836 116 V 1.264443 2.522740 117 V 1.367271 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557562 120 V 1.427155 2.655775 121 V 1.432168 2.569784 122 V 1.438607 2.643353 123 V 1.475733 2.604469 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585307 2.729159 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847912 130 V 1.723417 2.955699 131 V 1.758448 2.889987 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549540 141 V 1.978280 3.713271 142 V 1.981006 3.536602 143 V 2.000548 3.502646 144 V 2.019344 3.666136 145 V 2.041529 3.521297 146 V 2.088855 3.490860 147 V 2.120259 3.689689 148 V 2.140781 3.517673 149 V 2.160263 3.640895 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262094 3.557702 153 V 2.279789 3.600079 154 V 2.291936 3.680199 155 V 2.309524 3.817471 156 V 2.318515 3.601862 157 V 2.371179 3.779064 158 V 2.401492 3.844873 159 V 2.434363 3.875187 160 V 2.448045 3.771081 161 V 2.451423 3.854446 162 V 2.484060 3.927442 163 V 2.522272 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675715 4.223321 169 V 2.692961 4.304411 170 V 2.694418 4.369138 171 V 2.736161 4.291609 172 V 2.765833 4.302919 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944551 4.768070 177 V 3.105787 4.916534 178 V 3.131139 4.838644 179 V 4.006178 10.862383 180 V 4.105673 10.794414 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249959 184 V 4.362041 10.479332 185 V 4.370215 10.258817 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562910682D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 -0.004 180.116 -8.212 -0.001 127.239 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 --- -528.9563 -6.1562 -0.0004 0.0004 0.0007 2.3610 Low frequencies --- 12.7562 98.5145 123.2507 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5914765 5.1139822 9.0106381 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 -- -528.9562 98.5089 123.2464 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0879 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 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1223 172.9571 199.8750 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 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 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3128 278.3907 369.6465 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 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 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8304 539.4907 592.9270 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 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 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6485 707.4190 745.6966 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6180 1.8736 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 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 19 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.9362 811.9936 834.9592 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7148 0.0035 19.2609 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 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1824 855.6425 875.7952 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8137 948.4773 961.8779 Red. masses -- 2.2220 3.1704 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6384 48.5523 1.5839 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 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 0.22 -0.04 0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 -0.22 -0.04 -0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 8 1 -0.01 -0.11 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.11 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 0.06 0.02 0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 19 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4821 1006.9265 1012.1110 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8709 19.5941 7.3855 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 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6152 1071.0825 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1593 5.9490 97.2723 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 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2417 1111.4626 1158.0971 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9877 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 0.02 -0.04 0.00 0.06 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 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5129 1184.7503 1206.1412 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5766 IR Inten -- 47.1571 0.0159 208.1134 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 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 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 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.37 0.15 0.17 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.18 -0.38 0.16 -0.16 -0.35 0.14 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.01 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 11 1 0.19 0.02 -0.37 0.29 0.05 -0.45 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.36 -0.30 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.29 0.19 -0.01 0.05 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.02 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.04 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1207.9838 1236.3024 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0852 IR Inten -- 0.0160 22.1248 3.1931 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 -0.04 0.01 -0.02 0.02 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 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2529 1318.6893 1371.3460 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 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 0.02 -0.10 0.02 -0.01 -0.03 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 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4740 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0208 4.2182 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 -0.04 -0.04 0.09 -0.02 0.05 0.08 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 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.7936 1521.1309 1540.2696 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0695 1.3317 6.2179 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 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5597 1583.0273 1601.6583 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0918 7.1359 1.9658 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 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3644 3020.9971 3036.2974 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5677 106.8187 72.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2329 3069.1606 3087.4347 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3338 7.6703 35.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4979 3159.2629 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9095 5.8047 49.5667 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 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -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 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8778 3307.6183 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7641 0.0867 1.5908 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 -0.01 0.03 0.00 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864481782.117791902.47338 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00002 Z 0.01598 -0.00002 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69729 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 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 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431409D-73 -73.365111 -168.929410 Total V=0 0.691066D+16 15.839520 36.471842 Vib (Bot) 0.913379D-87 -87.039349 -200.415507 Vib (Bot) 1 0.208394D+01 0.318885 0.734260 Vib (Bot) 2 0.165686D+01 0.219286 0.504924 Vib (Bot) 3 0.150677D+01 0.178048 0.409971 Vib (Bot) 4 0.116405D+01 0.065970 0.151902 Vib (Bot) 5 0.997648D+00 -0.001023 -0.002355 Vib (Bot) 6 0.800992D+00 -0.096372 -0.221904 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369321 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146313D+03 2.165282 4.985745 Vib (V=0) 1 0.264308D+01 0.422111 0.971946 Vib (V=0) 2 0.223066D+01 0.348433 0.802297 Vib (V=0) 3 0.208757D+01 0.319640 0.735999 Vib (V=0) 4 0.176689D+01 0.247209 0.569220 Vib (V=0) 5 0.161593D+01 0.208423 0.479911 Vib (V=0) 6 0.144424D+01 0.159639 0.367583 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003785 -0.000011906 -0.000004200 2 6 -0.000015140 -0.000008577 -0.000002985 3 6 -0.000010177 0.000009699 -0.000001478 4 6 0.000000016 0.000011624 -0.000003345 5 1 -0.000000017 -0.000000984 -0.000000847 6 1 -0.000000225 0.000000780 -0.000001101 7 6 0.000006527 0.000031472 0.000016102 8 1 -0.000003737 0.000001832 -0.000002553 9 6 -0.000000698 -0.000030374 0.000013930 10 1 -0.000001796 -0.000002070 -0.000000959 11 1 0.000001934 -0.000000331 -0.000004321 12 1 0.000003370 0.000000433 -0.000003395 13 6 0.000006956 -0.000006005 0.000011239 14 1 -0.000009755 -0.000005423 -0.000008978 15 1 -0.000003486 0.000001228 0.000001282 16 6 0.000006958 0.000005822 0.000012845 17 1 -0.000008880 0.000005153 -0.000009505 18 1 -0.000003534 -0.000001451 0.000001093 19 8 -0.000013947 0.000052410 0.000017741 20 8 -0.000014980 -0.000052709 0.000016861 21 6 0.000045500 -0.000000328 -0.000039934 22 1 0.000010223 0.000000011 -0.000004123 23 1 0.000001104 -0.000000304 -0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052709 RMS 0.000014524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044627 RMS 0.000006151 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56543 0.56534 0.16958 -0.16958 -0.14496 D63 D54 D56 R13 D33 1 0.14495 0.11838 -0.11838 -0.11437 0.11052 Angle between quadratic step and forces= 82.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026701 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 0.00001 0.00000 -0.00003 -0.00003 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37580 -0.00001 0.00000 0.00010 0.00010 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R7 2.62034 0.00000 0.00000 -0.00005 -0.00005 2.62029 R8 4.37548 -0.00001 0.00000 0.00042 0.00042 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63222 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44353 -0.00001 0.00000 -0.00237 -0.00237 4.44116 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44355 0.00000 0.00000 -0.00240 -0.00240 4.44115 R24 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R25 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A6 2.09870 0.00000 0.00000 0.00008 0.00008 2.09878 A7 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A11 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A12 2.09866 0.00000 0.00000 0.00011 0.00011 2.09878 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A14 1.63594 0.00000 0.00000 -0.00015 -0.00015 1.63579 A15 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A16 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54411 0.00000 0.00000 0.00002 0.00002 1.54413 A20 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A21 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A22 2.21848 0.00000 0.00000 0.00006 0.00006 2.21853 A23 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A24 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A25 1.86435 0.00000 0.00000 -0.00005 -0.00005 1.86429 A26 1.54422 0.00000 0.00000 -0.00009 -0.00009 1.54414 A27 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A28 2.21842 0.00000 0.00000 0.00011 0.00011 2.21853 A29 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A30 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94889 0.00000 0.00000 0.00004 0.00003 1.94893 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A38 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A44 2.15585 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 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Job cpu time: 0 days 0 hours 9 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 19:03:50 2018.