Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6104. 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_ts berny_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.6283 0.69986 -0.9968 C 1.0949 1.35486 0.1005 C 1.09358 -1.35484 0.10159 C -0.62831 -0.70093 -0.99585 H -0.36766 1.41565 -1.75304 H -0.36844 -1.41745 -1.75174 C 0.70336 0.77124 1.43407 H 1.42186 1.14323 2.19418 H -0.28805 1.16146 1.74033 C 0.70301 -0.76971 1.43484 H 1.42181 -1.14126 2.19488 H -0.28839 -1.1592 1.74208 H 0.93401 -2.42875 0.00944 H 0.93578 2.4287 0.00707 C 2.02305 -0.70393 -0.7023 H 2.6175 -1.24955 -1.42818 C 2.0236 0.70245 -0.70291 H 2.61843 1.24692 -1.42936 C -2.36138 0.00051 0.35905 H -3.40324 0.00049 0.01184 H -2.21876 0.00115 1.44733 O -1.69745 -1.16494 -0.19795 O -1.69704 1.16513 -0.19929 Add virtual bond connecting atoms C1 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H9 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H12 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1453 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4123 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3905 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.144 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5075 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0735 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R17 R(9,21) 2.2715 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(12,21) 2.2715 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4064 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0854 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7568 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8063 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 102.6158 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8611 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 109.2107 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 111.2159 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.2184 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 98.0334 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 95.6058 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 114.8031 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.1959 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.69 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 97.2521 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 98.0304 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 95.6315 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 114.7976 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 120.1825 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.6856 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7782 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8371 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 109.2027 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8468 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 102.6244 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 111.2072 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.9323 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.9016 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8093 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.7657 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.5659 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.5888 calculate D2E/DX2 analytically ! ! A31 A(7,9,21) 123.0031 calculate D2E/DX2 analytically ! ! A32 A(3,10,7) 112.8085 calculate D2E/DX2 analytically ! ! A33 A(3,10,11) 107.929 calculate D2E/DX2 analytically ! ! A34 A(3,10,12) 109.9042 calculate D2E/DX2 analytically ! ! A35 A(7,10,11) 109.5656 calculate D2E/DX2 analytically ! ! A36 A(7,10,12) 110.5901 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 105.766 calculate D2E/DX2 analytically ! ! A38 A(10,12,21) 122.9941 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.1569 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 117.9427 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1464 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9478 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1558 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1433 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 115.8974 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.2052 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.2053 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.7435 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.7396 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 106.6737 calculate D2E/DX2 analytically ! ! A51 A(9,21,12) 61.4371 calculate D2E/DX2 analytically ! ! A52 A(9,21,19) 103.806 calculate D2E/DX2 analytically ! ! A53 A(12,21,19) 103.8151 calculate D2E/DX2 analytically ! ! A54 A(4,22,19) 107.401 calculate D2E/DX2 analytically ! ! A55 A(1,23,19) 107.4005 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.1936 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.6117 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.2624 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 163.259 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 46.8408 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -75.2851 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 52.003 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -64.4151 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) 173.459 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -103.5373 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 110.7778 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 103.4735 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0654 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -145.7503 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -110.7579 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 145.7032 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 0.0183 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,19) -112.0963 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,19) 2.0419 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,19) 155.3356 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -171.5764 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -56.6867 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 67.229 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -69.2364 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 45.6533 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 169.569 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 87.6093 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -157.501 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -33.5853 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -66.4555 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 103.6153 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 35.2683 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -154.6608 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -169.2555 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 0.8153 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 63.1877 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -163.2688 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,22) -52.0122 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 179.607 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -46.8495 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 64.4071 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -58.2664 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 75.2771 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,22) -173.4663 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -67.2241 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 171.5843 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 56.6947 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) -169.5764 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 69.2321 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -45.6575 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 33.638 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -87.5535 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 157.5568 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -103.5886 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 66.4769 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 154.6352 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -35.2994 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -0.777 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 169.2884 calculate D2E/DX2 analytically ! ! D61 D(1,4,22,19) -2.071 calculate D2E/DX2 analytically ! ! D62 D(3,4,22,19) 112.0923 calculate D2E/DX2 analytically ! ! D63 D(6,4,22,19) -155.2937 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,21) 98.6805 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,21) -145.0587 calculate D2E/DX2 analytically ! ! D66 D(10,7,9,21) -26.5182 calculate D2E/DX2 analytically ! ! D67 D(2,7,10,3) -0.0306 calculate D2E/DX2 analytically ! ! D68 D(2,7,10,11) 120.2263 calculate D2E/DX2 analytically ! ! D69 D(2,7,10,12) -123.5705 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,3) -120.2923 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,11) -0.0354 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,12) 116.1677 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,3) 123.5054 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,11) -116.2377 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,12) -0.0345 calculate D2E/DX2 analytically ! ! D76 D(7,9,21,12) 29.1085 calculate D2E/DX2 analytically ! ! D77 D(7,9,21,19) -69.2979 calculate D2E/DX2 analytically ! ! D78 D(3,10,12,21) -98.6282 calculate D2E/DX2 analytically ! ! D79 D(7,10,12,21) 26.5723 calculate D2E/DX2 analytically ! ! D80 D(11,10,12,21) 145.1134 calculate D2E/DX2 analytically ! ! D81 D(10,12,21,9) -29.1315 calculate D2E/DX2 analytically ! ! D82 D(10,12,21,19) 69.2599 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0112 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) -170.1641 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) 170.181 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0057 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,9) -148.2588 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,12) 148.2661 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,9) 89.6345 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,12) 26.1595 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,9) -26.1551 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,12) -89.6301 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,4) 119.4793 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,4) -113.8565 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,4) 3.2589 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,1) -119.4683 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,1) 113.87 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,1) -3.248 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 -0.628295 0.699856 -0.996802 2 6 0 1.094897 1.354864 0.100499 3 6 0 1.093584 -1.354842 0.101591 4 6 0 -0.628309 -0.700925 -0.995850 5 1 0 -0.367662 1.415647 -1.753041 6 1 0 -0.368442 -1.417452 -1.751735 7 6 0 0.703356 0.771242 1.434071 8 1 0 1.421856 1.143229 2.194181 9 1 0 -0.288054 1.161464 1.740331 10 6 0 0.703006 -0.769712 1.434839 11 1 0 1.421808 -1.141262 2.194876 12 1 0 -0.288386 -1.159201 1.742082 13 1 0 0.934013 -2.428752 0.009442 14 1 0 0.935783 2.428702 0.007069 15 6 0 2.023052 -0.703927 -0.702297 16 1 0 2.617496 -1.249548 -1.428176 17 6 0 2.023601 0.702447 -0.702914 18 1 0 2.618426 1.246924 -1.429364 19 6 0 -2.361383 0.000512 0.359051 20 1 0 -3.403243 0.000489 0.011837 21 1 0 -2.218764 0.001152 1.447331 22 8 0 -1.697448 -1.164941 -0.197952 23 8 0 -1.697037 1.165131 -0.199293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145343 0.000000 3 C 2.897088 2.709707 0.000000 4 C 1.400781 2.897877 2.144038 0.000000 5 H 1.073398 2.361860 3.640125 2.262996 0.000000 6 H 2.262839 3.641136 2.361410 1.073454 2.833099 7 C 2.772640 1.507426 2.539294 3.137694 3.423452 8 H 3.818648 2.129600 3.275218 4.216679 4.342482 9 H 2.796559 2.153835 3.305479 3.327304 3.503512 10 C 3.137654 2.539265 1.507474 2.772252 4.010574 11 H 4.216568 3.274741 2.129598 3.818063 5.032498 12 H 3.327629 3.305872 2.153910 2.796755 4.341890 13 H 3.638890 3.788129 1.089604 2.537094 4.424942 14 H 2.538308 1.089575 3.788013 3.639615 2.413138 15 C 3.014462 2.396784 1.390625 2.667564 3.363357 16 H 3.810698 3.382029 2.161847 3.320112 4.014968 17 C 2.668132 1.390544 2.396789 3.014613 2.707316 18 H 3.320782 2.161775 3.382034 3.810950 3.008314 19 C 2.308899 3.721154 3.720224 2.308964 3.230861 20 H 3.034271 4.698453 4.697492 3.034415 3.785792 21 H 2.998594 3.824505 3.823792 2.998598 3.958504 22 O 2.293189 3.773020 2.813476 1.412448 3.293337 23 O 1.412342 2.814386 3.772050 2.293218 2.060128 6 7 8 9 10 6 H 0.000000 7 C 4.011046 0.000000 8 H 5.033141 1.110128 0.000000 9 H 4.341865 1.108586 1.769210 0.000000 10 C 3.423715 1.540954 2.180066 2.192023 0.000000 11 H 4.342466 2.180062 2.284491 2.903926 1.110127 12 H 3.504263 2.192039 2.903533 2.320666 1.108584 13 H 2.412646 3.510375 4.215462 4.168822 2.199440 14 H 4.425754 2.199439 2.583054 2.471410 3.510351 15 C 2.707338 2.912351 3.487550 3.845429 2.512807 16 H 3.008107 3.992491 4.502933 4.928959 3.477408 17 C 3.363907 2.512864 2.991579 3.394686 2.912252 18 H 4.015495 3.477503 3.817409 4.301383 3.992407 19 C 3.230767 3.338011 4.357339 2.748534 3.337820 20 H 3.785599 4.413725 5.417570 3.746993 4.413550 21 H 3.958554 3.021920 3.887961 2.271522 3.021776 22 O 2.060160 3.489436 4.558509 3.339984 2.929913 23 O 3.293171 2.930002 3.931500 2.397371 3.489156 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 2.582963 2.471449 0.000000 14 H 4.215135 4.169162 4.857455 0.000000 15 C 2.991048 3.394850 2.160463 3.390976 0.000000 16 H 3.816792 4.301494 2.508263 4.291574 1.085342 17 C 3.486919 3.845650 3.391026 2.160412 1.406374 18 H 4.502271 4.929205 4.291620 2.508232 2.165391 19 C 4.357343 2.748641 4.108915 4.109903 4.565738 20 H 5.417598 3.747127 4.971218 4.972262 5.518230 21 H 3.888148 2.271488 4.232252 4.233027 4.807394 22 O 3.931405 2.397753 2.926571 4.459844 3.782726 23 O 4.558365 3.340023 4.458922 2.927616 4.193501 16 17 18 19 20 16 H 0.000000 17 C 2.165410 0.000000 18 H 2.496472 1.085358 0.000000 19 C 5.435629 4.566023 5.436034 0.000000 20 H 6.315499 5.518537 6.315945 1.098194 0.000000 21 H 5.763870 4.807601 5.764176 1.097586 1.861084 22 O 4.487689 4.193844 5.095119 1.452358 2.076530 23 O 5.094705 3.782969 4.488094 1.452391 2.076561 21 22 23 21 H 0.000000 22 O 2.082906 0.000000 23 O 2.082887 2.330072 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 0.628295 -0.699856 -0.996802 2 6 0 -1.094897 -1.354864 0.100499 3 6 0 -1.093584 1.354842 0.101591 4 6 0 0.628309 0.700925 -0.995850 5 1 0 0.367662 -1.415647 -1.753041 6 1 0 0.368442 1.417452 -1.751735 7 6 0 -0.703356 -0.771242 1.434071 8 1 0 -1.421856 -1.143229 2.194181 9 1 0 0.288054 -1.161464 1.740331 10 6 0 -0.703006 0.769712 1.434839 11 1 0 -1.421808 1.141262 2.194876 12 1 0 0.288386 1.159201 1.742082 13 1 0 -0.934013 2.428752 0.009442 14 1 0 -0.935783 -2.428702 0.007069 15 6 0 -2.023052 0.703927 -0.702297 16 1 0 -2.617496 1.249548 -1.428176 17 6 0 -2.023601 -0.702447 -0.702914 18 1 0 -2.618426 -1.246924 -1.429364 19 6 0 2.361383 -0.000512 0.359051 20 1 0 3.403243 -0.000489 0.011837 21 1 0 2.218764 -0.001152 1.447331 22 8 0 1.697448 1.164941 -0.197952 23 8 0 1.697037 -1.165131 -0.199293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999626 1.0978167 1.0232044 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.187305560163 -1.322536158439 -1.883682811758 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 1.187305560163 -1.322536158439 -1.883682811758 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 1.187305560163 -1.322536158439 -1.883682811758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.187305560163 -1.322536158439 -1.883682811758 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.069055427653 -2.560321805323 0.189915563583 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 -2.069055427653 -2.560321805323 0.189915563583 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 -2.069055427653 -2.560321805323 0.189915563583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.069055427653 -2.560321805323 0.189915563583 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.066574078917 2.560280435247 0.191979144521 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 -2.066574078917 2.560280435247 0.191979144521 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 -2.066574078917 2.560280435247 0.191979144521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.066574078917 2.560280435247 0.191979144521 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.187332087835 1.324556303710 -1.881883792480 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.187332087835 1.324556303710 -1.881883792480 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.187332087835 1.324556303710 -1.881883792480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.187332087835 1.324556303710 -1.881883792480 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.694780532431 -2.675185103519 -3.312767412765 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 0.694780532431 -2.675185103519 -3.312767412765 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.696254663437 2.678596113794 -3.310299430436 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 0.696254663437 2.678596113794 -3.310299430436 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.329150138065 -1.457436080184 2.710001422068 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 -1.329150138065 -1.457436080184 2.710001422068 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 -1.329150138065 -1.457436080184 2.710001422068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.329150138065 -1.457436080184 2.710001422068 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.686918383532 -2.160389598500 4.146401152936 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 -2.686918383532 -2.160389598500 4.146401152936 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.544343227420 -2.194848841819 3.288748947526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.544343227420 -2.194848841819 3.288748947526 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.328488655256 1.454544963173 2.711452731738 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 C10 Shell 30 SP 3 bf 85 - 88 -1.328488655256 1.454544963173 2.711452731738 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 C10 Shell 31 SP 1 bf 89 - 92 -1.328488655256 1.454544963173 2.711452731738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.328488655256 1.454544963173 2.711452731738 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.686827560060 2.156672744540 4.147714512598 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 -2.686827560060 2.156672744540 4.147714512598 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.544970734960 2.190572454337 3.292057857984 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 0.544970734960 2.190572454337 3.292057857984 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.765028535346 4.589676218468 0.017842771101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.765028535346 4.589676218468 0.017842771101 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.768373598562 -4.589581544531 0.013358450988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.768373598562 -4.589581544531 0.013358450988 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.823014081426 1.330229396906 -1.327149016993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.823014081426 1.330229396906 -1.327149016993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.823014081426 1.330229396906 -1.327149016993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.823014081426 1.330229396906 -1.327149016993 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -4.946350414910 2.361303689602 -2.698861532606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -4.946350414910 2.361303689602 -2.698861532606 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.824051612864 -1.327432303477 -1.328314978017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.824051612864 -1.327432303477 -1.328314978017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.824051612864 -1.327432303477 -1.328314978017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.824051612864 -1.327432303477 -1.328314978017 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.948107987652 -2.356344688767 -2.701106527251 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 -4.948107987652 -2.356344688767 -2.701106527251 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.462367280053 -0.000967614232 0.678508034693 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 C19 Shell 54 SP 3 bf 142 - 145 4.462367280053 -0.000967614232 0.678508034693 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 C19 Shell 55 SP 1 bf 146 - 149 4.462367280053 -0.000967614232 0.678508034693 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.462367280053 -0.000967614232 0.678508034693 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.431197348862 -0.000924203715 0.022368665190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.431197348862 -0.000924203715 0.022368665190 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.192856428674 -0.002177031677 2.735059190590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.192856428674 -0.002177031677 2.735059190590 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.207712019509 2.201419410410 -0.374075090502 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.207712019509 2.201419410410 -0.374075090502 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.207712019509 2.201419410410 -0.374075090502 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.207712019509 2.201419410410 -0.374075090502 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.206935223124 -2.201778539474 -0.376609213247 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.206935223124 -2.201778539474 -0.376609213247 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.206935223124 -2.201778539474 -0.376609213247 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.206935223124 -2.201778539474 -0.376609213247 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4902184698 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) = -500.481836061 A.U. after 15 cycles NFock= 15 Conv=0.46D-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= 1.57D-01 2.29D-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= 3.47D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.27D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 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 -- -19.17045 -19.17041 -10.29325 -10.24122 -10.24070 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99937 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51144 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01777 0.08054 0.10705 0.11393 Alpha virt. eigenvalues -- 0.12099 0.12596 0.13277 0.14450 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19159 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22875 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30956 0.31390 0.32791 0.35852 0.43749 Alpha virt. eigenvalues -- 0.47155 0.47596 0.49324 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74508 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88178 0.88270 Alpha virt. eigenvalues -- 0.88865 0.89392 0.89600 0.91398 0.92473 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00791 1.01487 1.02675 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18867 1.22327 1.23680 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37843 1.37956 1.42827 1.44445 1.45107 Alpha virt. eigenvalues -- 1.48260 1.50278 1.51872 1.53106 1.62209 Alpha virt. eigenvalues -- 1.64700 1.66559 1.71383 1.73663 1.77198 Alpha virt. eigenvalues -- 1.77560 1.79562 1.85596 1.86281 1.89941 Alpha virt. eigenvalues -- 1.91557 1.93143 1.96923 1.98778 1.99391 Alpha virt. eigenvalues -- 2.00534 2.02760 2.03242 2.05742 2.10422 Alpha virt. eigenvalues -- 2.12863 2.15867 2.16385 2.21800 2.24014 Alpha virt. eigenvalues -- 2.25823 2.27020 2.30438 2.31425 2.32078 Alpha virt. eigenvalues -- 2.38541 2.40987 2.41151 2.44511 2.45770 Alpha virt. eigenvalues -- 2.48413 2.52547 2.54762 2.59564 2.62926 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69860 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75656 2.83406 2.84921 2.85993 2.94544 Alpha virt. eigenvalues -- 3.11858 3.14247 4.01456 4.14538 4.14964 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37382 4.41240 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67786 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17041 -10.29325 -10.24122 -10.24070 1 1 C 1S 0.00001 0.00000 -0.00014 0.69340 0.71103 2 2S 0.00025 0.00009 -0.00042 0.03426 0.03635 3 2PX 0.00025 -0.00003 0.00001 0.00033 0.00027 4 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 5 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 6 3S -0.00216 0.00005 0.00097 -0.00767 -0.02210 7 3PX -0.00100 0.00033 0.00065 0.00012 -0.00052 8 3PY 0.00071 0.00004 0.00051 0.00073 -0.00571 9 3PZ -0.00085 0.00032 0.00076 -0.00107 -0.00436 10 4XX 0.00014 -0.00002 0.00006 -0.00628 -0.00614 11 4YY 0.00010 -0.00009 -0.00004 -0.00631 -0.00579 12 4ZZ 0.00007 -0.00002 -0.00005 -0.00624 -0.00604 13 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 14 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 15 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 17 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 18 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00134 -0.00044 -0.00117 0.00181 0.00517 22 3PX -0.00023 -0.00011 -0.00025 0.00101 0.00112 23 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 24 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00000 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 -0.00012 -0.00022 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00057 0.00129 -0.00118 0.00194 -0.00512 37 3PX -0.00008 -0.00025 -0.00025 0.00104 -0.00109 38 3PY 0.00027 -0.00059 0.00082 -0.00047 0.00183 39 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 40 4XX -0.00001 0.00004 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 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S 0.00000 0.00001 -0.00014 0.71066 -0.69378 47 2S 0.00006 0.00026 -0.00042 0.03514 -0.03550 48 2PX -0.00005 0.00025 0.00001 0.00033 -0.00027 49 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 50 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 51 3S 0.00026 -0.00214 0.00097 -0.00823 0.02192 52 3PX 0.00043 -0.00096 0.00065 0.00010 0.00052 53 3PY 0.00003 -0.00071 -0.00051 -0.00059 -0.00573 54 3PZ 0.00040 -0.00081 0.00075 -0.00118 0.00432 55 4XX -0.00004 0.00014 0.00006 -0.00643 0.00599 56 4YY -0.00010 0.00009 -0.00004 -0.00645 0.00564 57 4ZZ -0.00003 0.00007 -0.00005 -0.00638 0.00588 58 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 59 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 60 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 61 5 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 62 2S 0.00007 0.00009 0.00033 0.00145 0.00019 63 6 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 64 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 65 7 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 66 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 67 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 68 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 69 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 70 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 71 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 72 3PY -0.00036 0.00016 0.00001 0.00019 0.00098 73 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00039 74 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 75 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 76 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 77 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 78 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 79 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 80 8 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 81 2S -0.00017 0.00009 0.00017 0.00051 0.00088 82 9 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 83 2S -0.00047 -0.00004 0.00006 -0.00039 -0.00043 84 10 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 85 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 86 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 87 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 88 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 89 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 90 3PX 0.00011 0.00005 0.00010 0.00064 -0.00158 91 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 92 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 93 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 94 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 95 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 96 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 97 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 98 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 99 11 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 100 2S 0.00010 -0.00016 0.00018 0.00053 -0.00087 101 12 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 102 2S 0.00001 -0.00047 0.00006 -0.00041 0.00042 103 13 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 104 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 105 14 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 106 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 107 15 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 108 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 109 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 110 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 111 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 112 3S 0.00052 -0.00133 0.00029 0.00045 0.00134 113 3PX 0.00026 -0.00054 0.00030 0.00003 0.00070 114 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 115 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 116 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 117 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 118 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 119 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 120 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 121 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 122 16 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 123 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 125 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 126 2PX -0.00001 -0.00001 -0.00001 -0.00006 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-0.01409 0.00255 0.00003 147 3PX 0.00034 0.00037 0.00090 -0.00117 -0.00001 148 3PY 0.00077 -0.00070 0.00000 0.00000 0.00010 149 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 150 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 151 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 152 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 153 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 154 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 155 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 156 20 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 157 2S 0.00007 0.00008 0.00246 0.00002 0.00000 158 21 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 159 2S 0.00015 0.00017 0.00274 0.00000 0.00000 160 22 O 1S -0.04996 0.99146 -0.00008 -0.00005 0.00016 161 2S -0.00123 0.02568 -0.00007 -0.00003 0.00050 162 2PX 0.00001 -0.00020 -0.00008 0.00008 -0.00004 163 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 164 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00083 0.01303 0.00167 0.00076 -0.00465 166 3PX 0.00012 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0.00020 160 22 O 1S 0.00524 0.01588 0.00531 -0.00602 -0.00306 161 2S 0.07180 0.02043 0.07868 0.05216 0.21875 162 2PX 0.01919 0.07055 0.00693 -0.05541 -0.00887 163 2PY -0.01932 0.02130 -0.01177 -0.00562 -0.09153 164 2PZ 0.00115 0.00502 -0.03134 0.04103 -0.03497 165 3S -0.20617 -0.63063 -0.31977 -0.02173 -0.43735 166 3PX 0.02659 0.01310 0.03109 0.22837 -0.02011 167 3PY 0.07121 0.14156 0.09737 -0.04626 0.30758 168 3PZ 0.06890 0.10100 0.12216 -0.16685 0.16887 169 4XX -0.11555 0.19564 0.06343 -0.20719 0.23680 170 4YY -0.01107 -0.00061 -0.01340 -0.00458 -0.08383 171 4ZZ 0.17019 -0.11809 -0.01266 0.18686 -0.14162 172 4XY 0.11423 0.07182 0.04478 -0.25547 -0.03472 173 4XZ 0.03388 0.09347 -0.05306 0.07989 -0.10236 174 4YZ -0.14703 -0.11722 -0.11347 0.36566 -0.23309 175 23 O 1S 0.00505 -0.01592 -0.00520 -0.00618 0.00300 176 2S 0.06841 -0.02049 -0.07934 0.05035 -0.21877 177 2PX 0.01928 -0.07058 -0.00584 -0.05579 0.00898 178 2PY 0.01937 0.02133 -0.01184 0.00530 -0.09137 179 2PZ 0.00064 -0.00502 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4YZ 0.00981 122 16 H 1S 0.53332 123 2S 0.35121 124 17 C 1S 1.99197 125 2S 0.70231 126 2PX 0.66076 127 2PY 0.74644 128 2PZ 0.67730 129 3S 0.50062 130 3PX 0.30141 131 3PY 0.20190 132 3PZ 0.31643 133 4XX -0.00999 134 4YY 0.00139 135 4ZZ -0.00731 136 4XY 0.00900 137 4XZ 0.00562 138 4YZ 0.00981 139 18 H 1S 0.53332 140 2S 0.35120 141 19 C 1S 1.99201 142 2S 0.71310 143 2PX 0.70865 144 2PY 0.51736 145 2PZ 0.73274 146 3S 0.47412 147 3PX 0.23611 148 3PY 0.10667 149 3PZ 0.25034 150 4XX 0.01193 151 4YY 0.00118 152 4ZZ 0.01379 153 4XY 0.01804 154 4XZ 0.00776 155 4YZ 0.01627 156 20 H 1S 0.53862 157 2S 0.30641 158 21 H 1S 0.53903 159 2S 0.31147 160 22 O 1S 1.99238 161 2S 0.89917 162 2PX 0.93243 163 2PY 0.94924 164 2PZ 1.01554 165 3S 1.02326 166 3PX 0.52036 167 3PY 0.56552 168 3PZ 0.58463 169 4XX 0.00086 170 4YY -0.00161 171 4ZZ -0.00654 172 4XY 0.00753 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93244 178 2PY 0.94939 179 2PZ 1.01537 180 3S 1.02323 181 3PX 0.52035 182 3PY 0.56563 183 3PZ 0.58446 184 4XX 0.00085 185 4YY -0.00163 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956463 0.158918 -0.011953 0.453086 0.382447 -0.039913 2 C 0.158918 5.029578 -0.023865 -0.011935 -0.031266 0.001795 3 C -0.011953 -0.023865 5.029754 0.159095 0.001794 -0.031348 4 C 0.453086 -0.011935 0.159095 4.956571 -0.039918 0.382452 5 H 0.382447 -0.031266 0.001794 -0.039918 0.551179 -0.001041 6 H -0.039913 0.001795 -0.031348 0.382452 -0.001041 0.551296 7 C -0.009613 0.375326 -0.035352 -0.018609 0.001362 0.000291 8 H 0.002670 -0.038350 0.002053 0.000377 -0.000098 0.000006 9 H -0.012466 -0.034005 0.001749 0.001399 0.000686 -0.000069 10 C -0.018645 -0.035367 0.375272 -0.009676 0.000292 0.001371 11 H 0.000377 0.002045 -0.038337 0.002674 0.000006 -0.000098 12 H 0.001399 0.001755 -0.034005 -0.012439 -0.000069 0.000686 13 H 0.001872 0.000207 0.363140 -0.014283 -0.000049 -0.001375 14 H -0.014245 0.363147 0.000205 0.001864 -0.001365 -0.000048 15 C -0.033036 -0.044498 0.511375 -0.034550 0.002524 -0.006351 16 H -0.000002 0.006255 -0.053721 0.001181 0.000003 0.000554 17 C -0.034378 0.511598 -0.044451 -0.032977 -0.006344 0.002515 18 H 0.001182 -0.053720 0.006256 -0.000001 0.000552 0.000003 19 C -0.052122 0.000316 0.000314 -0.052128 0.005573 0.005570 20 H 0.003052 -0.000132 -0.000132 0.003056 0.000111 0.000111 21 H 0.005201 0.000906 0.000908 0.005194 -0.000368 -0.000368 22 O -0.032239 -0.000629 -0.021079 0.209118 0.002415 -0.037955 23 O 0.209183 -0.021051 -0.000632 -0.032254 -0.037949 0.002415 7 8 9 10 11 12 1 C -0.009613 0.002670 -0.012466 -0.018645 0.000377 0.001399 2 C 0.375326 -0.038350 -0.034005 -0.035367 0.002045 0.001755 3 C -0.035352 0.002053 0.001749 0.375272 -0.038337 -0.034005 4 C -0.018609 0.000377 0.001399 -0.009676 0.002674 -0.012439 5 H 0.001362 -0.000098 0.000686 0.000292 0.000006 -0.000069 6 H 0.000291 0.000006 -0.000069 0.001371 -0.000098 0.000686 7 C 5.061488 0.372531 0.352009 0.339173 -0.032915 -0.030483 8 H 0.372531 0.604326 -0.040778 -0.032926 -0.013181 0.004661 9 H 0.352009 -0.040778 0.608700 -0.030477 0.004663 -0.014023 10 C 0.339173 -0.032926 -0.030477 5.061536 0.372517 0.352027 11 H -0.032915 -0.013181 0.004663 0.372517 0.604306 -0.040765 12 H -0.030483 0.004661 -0.014023 0.352027 -0.040765 0.608679 13 H 0.005443 -0.000125 -0.000175 -0.050002 -0.000811 -0.000702 14 H -0.050011 -0.000809 -0.000702 0.005444 -0.000125 -0.000175 15 C -0.030728 0.002111 0.000945 -0.021547 -0.006116 0.003919 16 H -0.000187 0.000006 0.000016 0.005457 -0.000043 -0.000192 17 C -0.021571 -0.006108 0.003915 -0.030726 0.002116 0.000943 18 H 0.005458 -0.000043 -0.000192 -0.000188 0.000006 0.000016 19 C -0.000420 -0.000022 -0.000780 -0.000415 -0.000022 -0.000779 20 H 0.000097 -0.000002 0.000316 0.000098 -0.000002 0.000316 21 H 0.000559 0.000046 -0.001635 0.000554 0.000046 -0.001631 22 O 0.001084 -0.000035 -0.000046 -0.007171 0.000098 0.016351 23 O -0.007184 0.000097 0.016374 0.001091 -0.000035 -0.000047 13 14 15 16 17 18 1 C 0.001872 -0.014245 -0.033036 -0.000002 -0.034378 0.001182 2 C 0.000207 0.363147 -0.044498 0.006255 0.511598 -0.053720 3 C 0.363140 0.000205 0.511375 -0.053721 -0.044451 0.006256 4 C -0.014283 0.001864 -0.034550 0.001181 -0.032977 -0.000001 5 H -0.000049 -0.001365 0.002524 0.000003 -0.006344 0.000552 6 H -0.001375 -0.000048 -0.006351 0.000554 0.002515 0.000003 7 C 0.005443 -0.050011 -0.030728 -0.000187 -0.021571 0.005458 8 H -0.000125 -0.000809 0.002111 0.000006 -0.006108 -0.000043 9 H -0.000175 -0.000702 0.000945 0.000016 0.003915 -0.000192 10 C -0.050002 0.005444 -0.021547 0.005457 -0.030726 -0.000188 11 H -0.000811 -0.000125 -0.006116 -0.000043 0.002116 0.000006 12 H -0.000702 -0.000175 0.003919 -0.000192 0.000943 0.000016 13 H 0.610284 -0.000004 -0.041429 -0.007466 0.007152 -0.000136 14 H -0.000004 0.610278 0.007152 -0.000137 -0.041439 -0.007467 15 C -0.041429 0.007152 4.926925 0.368710 0.551080 -0.050685 16 H -0.007466 -0.000137 0.368710 0.622246 -0.050667 -0.007452 17 C 0.007152 -0.041439 0.551080 -0.050667 4.926432 0.368701 18 H -0.000136 -0.007467 -0.050685 -0.007452 0.368701 0.622265 19 C -0.000094 -0.000093 -0.000148 0.000000 -0.000147 0.000000 20 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 21 H 0.000011 0.000011 -0.000070 0.000000 -0.000069 0.000000 22 O 0.001400 -0.000023 0.001075 -0.000032 0.000992 0.000002 23 O -0.000023 0.001398 0.000994 0.000002 0.001068 -0.000032 19 20 21 22 23 1 C -0.052122 0.003052 0.005201 -0.032239 0.209183 2 C 0.000316 -0.000132 0.000906 -0.000629 -0.021051 3 C 0.000314 -0.000132 0.000908 -0.021079 -0.000632 4 C -0.052128 0.003056 0.005194 0.209118 -0.032254 5 H 0.005573 0.000111 -0.000368 0.002415 -0.037949 6 H 0.005570 0.000111 -0.000368 -0.037955 0.002415 7 C -0.000420 0.000097 0.000559 0.001084 -0.007184 8 H -0.000022 -0.000002 0.000046 -0.000035 0.000097 9 H -0.000780 0.000316 -0.001635 -0.000046 0.016374 10 C -0.000415 0.000098 0.000554 -0.007171 0.001091 11 H -0.000022 -0.000002 0.000046 0.000098 -0.000035 12 H -0.000779 0.000316 -0.001631 0.016351 -0.000047 13 H -0.000094 0.000001 0.000011 0.001400 -0.000023 14 H -0.000093 0.000001 0.000011 -0.000023 0.001398 15 C -0.000148 0.000013 -0.000070 0.001075 0.000994 16 H 0.000000 0.000000 0.000000 -0.000032 0.000002 17 C -0.000147 0.000013 -0.000069 0.000992 0.001068 18 H 0.000000 0.000000 0.000000 0.000002 -0.000032 19 C 4.680545 0.364818 0.357236 0.246450 0.246415 20 H 0.364818 0.610418 -0.062048 -0.037539 -0.037531 21 H 0.357236 -0.062048 0.641457 -0.047721 -0.047719 22 O 0.246450 -0.037539 -0.047721 8.238572 -0.040234 23 O 0.246415 -0.037531 -0.047719 -0.040234 8.238436 Mulliken charges: 1 1 C 0.082763 2 C -0.157029 3 C -0.157039 4 C 0.082702 5 H 0.169521 6 H 0.169500 7 C -0.277747 8 H 0.143591 9 H 0.144576 10 C -0.277691 11 H 0.143596 12 H 0.144558 13 H 0.127164 14 H 0.127143 15 C -0.107664 16 H 0.115468 17 C -0.107647 18 H 0.115475 19 C 0.199933 20 H 0.154965 21 H 0.149500 22 O -0.492855 23 O -0.492783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252284 2 C -0.029886 3 C -0.029875 4 C 0.252202 7 C 0.010420 10 C 0.010462 15 C 0.007804 17 C 0.007829 19 C 0.504399 22 O -0.492855 23 O -0.492783 APT charges: 1 1 C -0.365183 2 C -0.592990 3 C -0.593085 4 C -0.365248 5 H 0.517976 6 H 0.518029 7 C -0.861186 8 H 0.546187 9 H 0.334862 10 C -0.861175 11 H 0.546151 12 H 0.334959 13 H 0.460250 14 H 0.460257 15 C -0.484397 16 H 0.584545 17 C -0.484191 18 H 0.584573 19 C -0.539923 20 H 0.630507 21 H 0.320067 22 O -0.345560 23 O -0.345425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152792 2 C -0.132732 3 C -0.132835 4 C 0.152781 7 C 0.019863 10 C 0.019935 15 C 0.100148 17 C 0.100382 19 C 0.410652 22 O -0.345560 23 O -0.345425 Electronic spatial extent (au): = 1390.8463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0003 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1583 ZZ= -61.7267 XY= -0.0015 XZ= 2.6002 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2772 YY= -1.5772 ZZ= 2.8544 XY= -0.0015 XZ= 2.6002 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8775 YYY= 0.0085 ZZZ= -2.9489 XYY= -5.2689 XXY= -0.0116 XXZ= 1.4967 XZZ= 3.9419 YZZ= -0.0042 YYZ= -5.0897 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5908 YYYY= -454.7204 ZZZZ= -407.1637 XXXY= -0.0209 XXXZ= 19.5263 YYYX= 0.0036 YYYZ= -0.0031 ZZZX= -0.3685 ZZZY= 0.0163 XXYY= -253.5481 XXZZ= -216.4266 YYZZ= -137.9542 XXYZ= -0.0118 YYXZ= 3.5003 ZZXY= 0.0039 N-N= 6.604902184698D+02 E-N=-2.486034877001D+03 KE= 4.958097036743D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170445 29.026890 2 O -19.170409 29.026909 3 O -10.293253 15.889668 4 O -10.241224 15.882507 5 O -10.240696 15.893943 6 O -10.188202 15.890618 7 O -10.188167 15.885862 8 O -10.180506 15.882655 9 O -10.180309 15.889292 10 O -10.166785 15.876195 11 O -10.166273 15.886098 12 O -1.088062 2.283551 13 O -0.999372 2.767636 14 O -0.835081 1.394744 15 O -0.760558 1.677564 16 O -0.734134 1.497489 17 O -0.732317 1.513737 18 O -0.641315 1.900783 19 O -0.612368 1.610651 20 O -0.599433 1.542604 21 O -0.587117 1.401514 22 O -0.527539 1.247178 23 O -0.511440 1.103886 24 O -0.493563 1.049482 25 O -0.470940 1.359475 26 O -0.443155 1.027972 27 O -0.442927 1.608545 28 O -0.434988 1.689976 29 O -0.406484 1.392611 30 O -0.399572 1.219063 31 O -0.388386 1.811859 32 O -0.385866 1.223439 33 O -0.372174 1.422551 34 O -0.355787 1.384858 35 O -0.347152 2.474171 36 O -0.324458 1.482126 37 O -0.317519 1.405666 38 O -0.313650 1.774227 39 O -0.279437 1.502731 40 O -0.202591 1.352002 41 O -0.183863 1.752125 42 V 0.000696 1.510581 43 V 0.017766 1.637775 44 V 0.080535 0.954732 45 V 0.107049 1.041143 46 V 0.113928 1.991219 47 V 0.120992 0.961856 48 V 0.125964 1.514467 49 V 0.132775 1.334391 50 V 0.144504 1.273552 51 V 0.146393 1.254309 52 V 0.164466 1.924850 53 V 0.168391 1.646535 54 V 0.175841 1.299132 55 V 0.191587 1.262896 56 V 0.192281 1.997821 57 V 0.203072 1.233125 58 V 0.228748 1.229038 59 V 0.235380 1.167281 60 V 0.242941 1.427055 61 V 0.252971 1.464693 62 V 0.309559 1.689331 63 V 0.313898 1.507937 64 V 0.327913 1.919633 65 V 0.358517 2.544738 66 V 0.437488 1.981497 67 V 0.471548 1.808692 68 V 0.475959 1.813531 69 V 0.493238 1.677151 70 V 0.513314 2.067238 71 V 0.522681 1.954782 72 V 0.542363 2.476111 73 V 0.544423 1.921071 74 V 0.552829 1.951810 75 V 0.561816 2.276770 76 V 0.574682 2.142129 77 V 0.605498 2.269854 78 V 0.619005 1.980639 79 V 0.636775 1.989865 80 V 0.646217 2.490473 81 V 0.677817 2.473582 82 V 0.688271 2.500620 83 V 0.708622 2.479213 84 V 0.722640 2.480803 85 V 0.745080 2.569244 86 V 0.771337 2.526316 87 V 0.778571 2.228691 88 V 0.801063 2.668489 89 V 0.807655 2.458634 90 V 0.816135 2.575816 91 V 0.834049 2.514324 92 V 0.850858 2.703417 93 V 0.851678 2.261629 94 V 0.856994 2.778581 95 V 0.881780 2.805737 96 V 0.882701 2.626982 97 V 0.888650 2.728195 98 V 0.893920 2.460786 99 V 0.896004 2.577710 100 V 0.913984 2.683389 101 V 0.924735 2.584086 102 V 0.941916 2.582399 103 V 0.952619 2.695595 104 V 1.007908 2.239729 105 V 1.014866 2.432152 106 V 1.026754 2.835823 107 V 1.038007 2.336563 108 V 1.097703 3.175785 109 V 1.098679 2.941674 110 V 1.129616 2.461338 111 V 1.187413 2.702768 112 V 1.188666 3.036159 113 V 1.223269 2.411746 114 V 1.236801 2.496333 115 V 1.281797 2.619692 116 V 1.292351 2.575478 117 V 1.378427 2.658712 118 V 1.379562 2.833383 119 V 1.428268 2.612124 120 V 1.444449 2.590189 121 V 1.451071 2.633031 122 V 1.482601 2.611966 123 V 1.502776 2.854158 124 V 1.518723 2.815115 125 V 1.531063 2.760475 126 V 1.622090 2.793409 127 V 1.647002 2.764919 128 V 1.665586 2.877662 129 V 1.713833 2.911132 130 V 1.736626 2.905690 131 V 1.771984 2.929535 132 V 1.775600 3.074964 133 V 1.795617 3.099133 134 V 1.855956 3.224090 135 V 1.862811 3.107687 136 V 1.899414 3.317610 137 V 1.915567 3.229597 138 V 1.931430 3.860093 139 V 1.969228 3.391157 140 V 1.987777 3.402623 141 V 1.993915 3.617558 142 V 2.005337 3.415283 143 V 2.027602 3.666221 144 V 2.032419 3.533182 145 V 2.057418 3.452266 146 V 2.104224 3.471106 147 V 2.128634 3.540743 148 V 2.158671 3.709377 149 V 2.163853 3.696125 150 V 2.217999 3.479132 151 V 2.240138 3.497929 152 V 2.258233 3.596287 153 V 2.270202 3.522994 154 V 2.304384 3.965337 155 V 2.314251 3.629421 156 V 2.320777 3.612381 157 V 2.385413 3.744663 158 V 2.409870 3.826139 159 V 2.411505 3.714477 160 V 2.445114 3.898473 161 V 2.457703 3.856383 162 V 2.484134 3.901130 163 V 2.525467 3.951593 164 V 2.547615 4.029846 165 V 2.595644 4.300169 166 V 2.629260 4.423212 167 V 2.673328 4.227717 168 V 2.691294 4.251012 169 V 2.698599 4.367809 170 V 2.704131 4.335286 171 V 2.737006 4.261375 172 V 2.756562 4.301699 173 V 2.834062 4.416013 174 V 2.849208 4.641257 175 V 2.859935 4.635392 176 V 2.945440 4.770716 177 V 3.118582 4.888376 178 V 3.142469 4.867320 179 V 4.014558 10.856377 180 V 4.145385 10.684744 181 V 4.149643 10.153456 182 V 4.251737 10.325682 183 V 4.276320 10.302725 184 V 4.373817 10.564838 185 V 4.412402 10.414757 186 V 4.467983 10.422183 187 V 4.512056 10.458644 188 V 4.677862 10.784079 189 V 4.941004 11.865048 Total kinetic energy from orbitals= 4.958097036743D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.506 -0.017 175.158 1.204 0.004 128.431 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 -0.001384646 0.021240346 0.022359579 2 6 -0.019797190 -0.001069905 -0.006981540 3 6 -0.019776682 0.001072275 -0.006996123 4 6 -0.001383603 -0.021221252 0.022353529 5 1 -0.003585943 -0.005358001 -0.009560768 6 1 -0.003593034 0.005362142 -0.009543848 7 6 -0.000899929 0.008989328 0.012516005 8 1 -0.004646788 -0.001709612 -0.004545550 9 1 0.008480614 -0.000239221 -0.003080178 10 6 -0.000892054 -0.008979669 0.012527907 11 1 -0.004648129 0.001706890 -0.004551539 12 1 0.008479047 0.000237478 -0.003086687 13 1 0.004465198 -0.000242441 0.000197434 14 1 0.004464413 0.000257538 0.000197470 15 6 0.018808458 0.018675054 0.000422107 16 1 -0.000357133 -0.000825648 -0.002247570 17 6 0.018785739 -0.018710036 0.000413012 18 1 -0.000360206 0.000822763 -0.002241140 19 6 0.021045136 -0.000019264 -0.021543180 20 1 -0.000679009 0.000007122 0.008315222 21 1 -0.007446906 0.000000139 -0.001861975 22 8 -0.007529248 0.017454692 -0.001538656 23 8 -0.007548105 -0.017450719 -0.001523512 ------------------------------------------------------------------- Cartesian Forces: Max 0.022359579 RMS 0.010075359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015357441 RMS 0.003646922 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 --- -0.04346 0.00053 0.00056 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02912 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08849 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16234 Eigenvalues --- 0.16924 0.18888 0.23095 0.23915 0.25540 Eigenvalues --- 0.26081 0.27579 0.28273 0.29851 0.30386 Eigenvalues --- 0.31019 0.32080 0.33255 0.33972 0.35161 Eigenvalues --- 0.35181 0.36042 0.36145 0.38803 0.38927 Eigenvalues --- 0.40732 0.41001 0.43354 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.55227 -0.55183 -0.18648 0.18646 0.13888 D21 R2 D11 D13 D57 1 -0.13877 0.13837 -0.11766 0.11762 -0.11477 RFO step: Lambda0=4.412818754D-03 Lambda=-1.42391094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193237 RMS(Int)= 0.00050484 Iteration 2 RMS(Cart)= 0.00052664 RMS(Int)= 0.00021476 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05411 0.00082 0.00000 0.17487 0.17504 4.22915 R2 2.64709 0.00407 0.00000 -0.01750 -0.01695 2.63014 R3 2.02843 0.00229 0.00000 0.00381 0.00381 2.03224 R4 2.66894 -0.00857 0.00000 -0.02611 -0.02631 2.64263 R5 2.84862 0.00303 0.00000 0.00834 0.00846 2.85708 R6 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R7 2.62775 0.01536 0.00000 -0.00347 -0.00371 2.62403 R8 4.05164 0.00083 0.00000 0.17523 0.17540 4.22704 R9 2.84871 0.00303 0.00000 0.00831 0.00844 2.85715 R10 2.05905 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R11 2.62790 0.01534 0.00000 -0.00353 -0.00378 2.62412 R12 2.02853 0.00227 0.00000 0.00376 0.00376 2.03229 R13 2.66914 -0.00858 0.00000 -0.02617 -0.02637 2.64277 R14 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R15 2.09492 -0.00748 0.00000 -0.01617 -0.01602 2.07890 R16 2.91198 0.00339 0.00000 0.02079 0.02071 2.93269 R17 4.29256 0.00202 0.00000 0.05764 0.05770 4.35025 R18 2.09784 -0.00670 0.00000 -0.01458 -0.01458 2.08326 R19 2.09492 -0.00748 0.00000 -0.01618 -0.01603 2.07889 R20 4.29249 0.00203 0.00000 0.05766 0.05772 4.35021 R21 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R22 2.65766 -0.01365 0.00000 -0.00171 -0.00223 2.65543 R23 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R24 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07567 R25 2.07414 -0.00235 0.00000 -0.00117 -0.00144 2.07269 R26 2.74456 -0.01322 0.00000 -0.03750 -0.03755 2.70701 R27 2.74462 -0.01322 0.00000 -0.03751 -0.03756 2.70707 A1 1.88071 -0.00064 0.00000 -0.00868 -0.00862 1.87209 A2 1.53251 0.00303 0.00000 0.00507 0.00441 1.53692 A3 1.79098 0.00538 0.00000 0.02002 0.01987 1.81086 A4 2.30141 -0.00510 0.00000 -0.03769 -0.03748 2.26393 A5 1.90609 -0.00242 0.00000 -0.00157 -0.00172 1.90436 A6 1.94108 0.00391 0.00000 0.03390 0.03380 1.97488 A7 1.69678 -0.00309 0.00000 -0.03395 -0.03401 1.66277 A8 1.71101 0.00003 0.00000 0.00503 0.00553 1.71654 A9 1.66864 0.00670 0.00000 0.03141 0.03118 1.69981 A10 2.00369 0.00024 0.00000 0.01007 0.01002 2.01371 A11 2.09781 -0.00051 0.00000 0.00060 0.00110 2.09891 A12 2.10644 -0.00134 0.00000 -0.01241 -0.01283 2.09361 A13 1.69737 -0.00310 0.00000 -0.03403 -0.03409 1.66328 A14 1.71095 0.00004 0.00000 0.00497 0.00548 1.71643 A15 1.66908 0.00670 0.00000 0.03136 0.03113 1.70021 A16 2.00360 0.00024 0.00000 0.01009 0.01004 2.01363 A17 2.09758 -0.00051 0.00000 0.00063 0.00113 2.09871 A18 2.10636 -0.00135 0.00000 -0.01240 -0.01281 2.09355 A19 1.88108 -0.00063 0.00000 -0.00871 -0.00865 1.87243 A20 2.30099 -0.00510 0.00000 -0.03759 -0.03738 2.26361 A21 1.90595 -0.00243 0.00000 -0.00155 -0.00171 1.90424 A22 1.53322 0.00302 0.00000 0.00495 0.00429 1.53750 A23 1.79113 0.00539 0.00000 0.01997 0.01981 1.81094 A24 1.94093 0.00390 0.00000 0.03389 0.03379 1.97472 A25 1.88377 0.00038 0.00000 -0.00508 -0.00512 1.87866 A26 1.91814 -0.00015 0.00000 0.00340 0.00379 1.92193 A27 1.96889 -0.00116 0.00000 -0.00096 -0.00133 1.96757 A28 1.84596 -0.00035 0.00000 -0.00172 -0.00184 1.84412 A29 1.91229 0.00039 0.00000 -0.00331 -0.00302 1.90926 A30 1.93014 0.00093 0.00000 0.00725 0.00707 1.93721 A31 2.14681 -0.00067 0.00000 0.00469 0.00483 2.15164 A32 1.96888 -0.00115 0.00000 -0.00094 -0.00130 1.96758 A33 1.88372 0.00037 0.00000 -0.00511 -0.00514 1.87857 A34 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92199 A35 1.91228 0.00040 0.00000 -0.00329 -0.00301 1.90927 A36 1.93016 0.00092 0.00000 0.00722 0.00703 1.93720 A37 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A38 2.14665 -0.00066 0.00000 0.00473 0.00487 2.15152 A39 2.11459 -0.00009 0.00000 -0.00850 -0.00858 2.10601 A40 2.05849 -0.00023 0.00000 0.00586 0.00563 2.06412 A41 2.09695 -0.00005 0.00000 -0.00218 -0.00234 2.09461 A42 2.05858 -0.00022 0.00000 0.00587 0.00564 2.06421 A43 2.11457 -0.00009 0.00000 -0.00851 -0.00860 2.10597 A44 2.09690 -0.00005 0.00000 -0.00216 -0.00232 2.09458 A45 2.02279 -0.00536 0.00000 -0.05676 -0.05656 1.96624 A46 1.88854 0.00115 0.00000 0.01771 0.01735 1.90588 A47 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A48 1.89793 -0.00031 0.00000 0.00779 0.00755 1.90548 A49 1.89786 -0.00031 0.00000 0.00781 0.00758 1.90544 A50 1.86181 0.00452 0.00000 0.01074 0.01081 1.87261 A51 1.07228 -0.00008 0.00000 -0.00572 -0.00591 1.06637 A52 1.81176 -0.00010 0.00000 -0.00099 -0.00100 1.81075 A53 1.81192 -0.00010 0.00000 -0.00098 -0.00100 1.81092 A54 1.87450 0.00012 0.00000 -0.00450 -0.00450 1.87000 A55 1.87449 0.00011 0.00000 -0.00451 -0.00451 1.86998 D1 -1.10294 -0.00276 0.00000 -0.01807 -0.01768 -1.12061 D2 -3.13482 -0.00234 0.00000 -0.02204 -0.02173 3.12664 D3 1.01687 -0.00249 0.00000 -0.01745 -0.01720 0.99967 D4 2.84941 0.00168 0.00000 0.02275 0.02296 2.87236 D5 0.81753 0.00210 0.00000 0.01878 0.01890 0.83643 D6 -1.31397 0.00195 0.00000 0.02337 0.02343 -1.29054 D7 0.90762 -0.00326 0.00000 -0.01409 -0.01400 0.89362 D8 -1.12426 -0.00284 0.00000 -0.01806 -0.01805 -1.14231 D9 3.02743 -0.00299 0.00000 -0.01347 -0.01352 3.01391 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 -1.80707 -0.00097 0.00000 0.02201 0.02170 -1.78537 D12 1.93344 0.00478 0.00000 0.01813 0.01788 1.95132 D13 1.80595 0.00097 0.00000 -0.02182 -0.02151 1.78445 D14 -0.00114 0.00000 0.00000 0.00019 0.00019 -0.00095 D15 -2.54382 0.00576 0.00000 -0.00368 -0.00362 -2.54745 D16 -1.93309 -0.00479 0.00000 -0.01821 -0.01796 -1.95105 D17 2.54300 -0.00576 0.00000 0.00380 0.00374 2.54674 D18 0.00032 0.00000 0.00000 -0.00008 -0.00008 0.00024 D19 -1.95645 -0.00008 0.00000 0.01352 0.01349 -1.94296 D20 0.03564 0.00082 0.00000 0.01272 0.01263 0.04827 D21 2.71112 -0.00650 0.00000 -0.00822 -0.00848 2.70264 D22 -2.99457 0.00268 0.00000 0.01919 0.01891 -2.97566 D23 -0.98937 0.00239 0.00000 0.01615 0.01589 -0.97348 D24 1.17337 0.00266 0.00000 0.02745 0.02702 1.20039 D25 -1.20840 0.00122 0.00000 0.01018 0.01017 -1.19823 D26 0.79680 0.00093 0.00000 0.00713 0.00715 0.80395 D27 2.95954 0.00120 0.00000 0.01843 0.01828 2.97782 D28 1.52907 -0.00320 0.00000 0.00287 0.00284 1.53191 D29 -2.74891 -0.00349 0.00000 -0.00017 -0.00019 -2.74910 D30 -0.58617 -0.00322 0.00000 0.01113 0.01094 -0.57523 D31 -1.15987 0.00333 0.00000 0.01118 0.01149 -1.14838 D32 1.80843 0.00098 0.00000 -0.02040 -0.02025 1.78818 D33 0.61555 0.00369 0.00000 -0.00937 -0.00919 0.60636 D34 -2.69934 0.00133 0.00000 -0.04094 -0.04093 -2.74027 D35 -2.95407 -0.00061 0.00000 -0.01167 -0.01138 -2.96544 D36 0.01423 -0.00297 0.00000 -0.04325 -0.04312 -0.02889 D37 1.10283 0.00276 0.00000 0.01806 0.01766 1.12049 D38 -2.84958 -0.00168 0.00000 -0.02273 -0.02294 -2.87252 D39 -0.90778 0.00326 0.00000 0.01409 0.01400 -0.89379 D40 3.13473 0.00233 0.00000 0.02201 0.02170 -3.12675 D41 -0.81768 -0.00210 0.00000 -0.01878 -0.01890 -0.83658 D42 1.12412 0.00283 0.00000 0.01804 0.01804 1.14215 D43 -1.01694 0.00248 0.00000 0.01742 0.01717 -0.99977 D44 1.31383 -0.00195 0.00000 -0.02337 -0.02343 1.29040 D45 -3.02756 0.00298 0.00000 0.01345 0.01351 -3.01405 D46 -1.17328 -0.00265 0.00000 -0.02741 -0.02698 -1.20026 D47 2.99471 -0.00268 0.00000 -0.01916 -0.01888 2.97583 D48 0.98951 -0.00239 0.00000 -0.01613 -0.01588 0.97363 D49 -2.95967 -0.00120 0.00000 -0.01829 -0.01815 -2.97781 D50 1.20833 -0.00122 0.00000 -0.01005 -0.01005 1.19828 D51 -0.79687 -0.00093 0.00000 -0.00702 -0.00704 -0.80392 D52 0.58709 0.00323 0.00000 -0.01118 -0.01100 0.57610 D53 -1.52810 0.00320 0.00000 -0.00294 -0.00290 -1.53100 D54 2.74989 0.00349 0.00000 0.00010 0.00011 2.74999 D55 -1.80796 -0.00098 0.00000 0.02036 0.02022 -1.78774 D56 1.16024 -0.00334 0.00000 -0.01126 -0.01156 1.14868 D57 2.69889 -0.00133 0.00000 0.04103 0.04101 2.73991 D58 -0.61609 -0.00369 0.00000 0.00941 0.00923 -0.60686 D59 -0.01356 0.00297 0.00000 0.04312 0.04299 0.02943 D60 2.95464 0.00061 0.00000 0.01150 0.01121 2.96585 D61 -0.03615 -0.00082 0.00000 -0.01260 -0.01251 -0.04866 D62 1.95638 0.00009 0.00000 -0.01345 -0.01342 1.94296 D63 -2.71039 0.00651 0.00000 0.00815 0.00840 -2.70198 D64 1.72230 -0.00041 0.00000 0.02534 0.02536 1.74766 D65 -2.53175 -0.00023 0.00000 0.02013 0.02022 -2.51153 D66 -0.46283 0.00052 0.00000 0.01900 0.01926 -0.44357 D67 -0.00053 0.00000 0.00000 0.00004 0.00004 -0.00049 D68 2.09835 -0.00001 0.00000 -0.00934 -0.00939 2.08896 D69 -2.15671 0.00034 0.00000 -0.00917 -0.00932 -2.16603 D70 -2.09950 0.00001 0.00000 0.00941 0.00946 -2.09004 D71 -0.00062 0.00000 0.00000 0.00003 0.00003 -0.00059 D72 2.02751 0.00034 0.00000 0.00020 0.00009 2.02760 D73 2.15558 -0.00033 0.00000 0.00925 0.00940 2.16497 D74 -2.02873 -0.00034 0.00000 -0.00013 -0.00003 -2.02876 D75 -0.00060 0.00000 0.00000 0.00003 0.00003 -0.00057 D76 0.50804 -0.00079 0.00000 -0.02368 -0.02381 0.48423 D77 -1.20948 -0.00071 0.00000 -0.02210 -0.02219 -1.23167 D78 -1.72139 0.00040 0.00000 -0.02540 -0.02543 -1.74681 D79 0.46377 -0.00052 0.00000 -0.01906 -0.01931 0.44446 D80 2.53271 0.00023 0.00000 -0.02018 -0.02027 2.51244 D81 -0.50844 0.00079 0.00000 0.02369 0.02382 -0.48462 D82 1.20881 0.00071 0.00000 0.02209 0.02219 1.23101 D83 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00017 D84 -2.96992 0.00234 0.00000 0.03189 0.03216 -2.93776 D85 2.97022 -0.00234 0.00000 -0.03197 -0.03224 2.93798 D86 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D87 -2.58761 -0.00006 0.00000 -0.00314 -0.00324 -2.59084 D88 2.58773 0.00006 0.00000 0.00311 0.00321 2.59094 D89 1.56442 0.00246 0.00000 0.00745 0.00740 1.57182 D90 0.45657 0.00257 0.00000 0.01370 0.01385 0.47042 D91 -0.45649 -0.00258 0.00000 -0.01373 -0.01388 -0.47037 D92 -1.56434 -0.00246 0.00000 -0.00748 -0.00743 -1.57177 D93 2.08531 0.00575 0.00000 0.05535 0.05566 2.14097 D94 -1.98717 -0.00038 0.00000 0.00158 0.00167 -1.98550 D95 0.05688 0.00152 0.00000 0.02046 0.02050 0.07737 D96 -2.08511 -0.00575 0.00000 -0.05540 -0.05572 -2.14084 D97 1.98741 0.00038 0.00000 -0.00164 -0.00173 1.98568 D98 -0.05669 -0.00152 0.00000 -0.02050 -0.02054 -0.07723 Item Value Threshold Converged? Maximum Force 0.015357 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121735 0.001800 NO RMS Displacement 0.031935 0.001200 NO Predicted change in Energy=-4.940273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689550 0.695413 -1.003869 2 6 0 1.135854 1.360216 0.107190 3 6 0 1.134646 -1.360253 0.108332 4 6 0 -0.689586 -0.696395 -1.002965 5 1 0 -0.418869 1.382035 -1.786044 6 1 0 -0.419605 -1.383805 -1.784730 7 6 0 0.710164 0.776713 1.435409 8 1 0 1.412878 1.143004 2.201795 9 1 0 -0.275538 1.171197 1.723521 10 6 0 0.709845 -0.775202 1.436195 11 1 0 1.412857 -1.141010 2.202533 12 1 0 -0.275858 -1.168971 1.725267 13 1 0 0.998432 -2.436110 0.007378 14 1 0 1.000174 2.436013 0.004994 15 6 0 2.072229 -0.703361 -0.677616 16 1 0 2.656242 -1.247735 -1.415648 17 6 0 2.072741 0.701833 -0.678255 18 1 0 2.657133 1.245086 -1.416824 19 6 0 -2.384204 0.000520 0.350322 20 1 0 -3.445376 0.000527 0.066784 21 1 0 -2.237295 0.001143 1.437260 22 8 0 -1.746907 -1.153579 -0.209967 23 8 0 -1.746551 1.153820 -0.211286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.237971 0.000000 3 C 2.964869 2.720469 0.000000 4 C 1.391809 2.965523 2.236853 0.000000 5 H 1.075414 2.449893 3.677256 2.237493 0.000000 6 H 2.237356 3.678106 2.449477 1.075443 2.765840 7 C 2.813519 1.511904 2.551067 3.174117 3.466827 8 H 3.859641 2.123980 3.275103 4.251381 4.394917 9 H 2.799363 2.154132 3.317483 3.330625 3.518813 10 C 3.174103 2.551028 1.511940 2.813205 4.038625 11 H 4.251303 3.274648 2.123946 3.859167 5.062581 12 H 3.330954 3.317814 2.154203 2.799598 4.342510 13 H 3.698425 3.800123 1.089135 2.626177 4.450094 14 H 2.627291 1.089124 3.800051 3.699088 2.516419 15 C 3.112946 2.398138 1.388626 2.780922 3.432646 16 H 3.890978 3.381127 2.156485 3.415969 4.063150 17 C 2.781423 1.388578 2.398111 3.113026 2.810336 18 H 3.416571 2.156424 3.381102 3.891164 3.101107 19 C 2.277842 3.781362 3.780552 2.277895 3.214839 20 H 3.037062 4.778918 4.778081 3.037177 3.808055 21 H 2.972648 3.872247 3.871619 2.972652 3.950092 22 O 2.273117 3.837977 2.906438 1.398496 3.267575 23 O 1.398419 2.907282 3.837189 2.273154 2.072362 6 7 8 9 10 6 H 0.000000 7 C 4.038999 0.000000 8 H 5.063116 1.102417 0.000000 9 H 4.342420 1.100107 1.755076 0.000000 10 C 3.467047 1.551915 2.181723 2.200455 0.000000 11 H 4.394899 2.181724 2.284014 2.902832 1.102414 12 H 3.519502 2.200442 2.902437 2.340169 1.100103 13 H 2.515915 3.527691 4.218684 4.192948 2.209845 14 H 4.450830 2.209857 2.582273 2.486069 3.527680 15 C 2.810328 2.917313 3.483507 3.845964 2.515840 16 H 3.100898 4.001766 4.510818 4.929599 3.484933 17 C 3.433068 2.515909 2.987431 3.391644 2.917193 18 H 4.063587 3.485010 3.827923 4.297417 4.001651 19 C 3.214724 3.369719 4.376192 2.775362 3.369571 20 H 3.807856 4.443435 5.428275 3.763392 4.443299 21 H 3.950100 3.047791 3.900272 2.302056 3.047678 22 O 2.072345 3.531359 4.590767 3.362720 2.981384 23 O 3.267423 2.981487 3.975560 2.430568 3.531176 11 12 13 14 15 11 H 0.000000 12 H 1.755085 0.000000 13 H 2.582196 2.486081 0.000000 14 H 4.218362 4.193269 4.872123 0.000000 15 C 2.986900 3.391778 2.150506 3.386875 0.000000 16 H 3.827353 4.297529 2.487080 4.281446 1.087246 17 C 3.482881 3.846133 3.386874 2.150490 1.405194 18 H 4.510147 4.929791 4.281453 2.487044 2.164482 19 C 4.376237 2.775483 4.182942 4.183885 4.627300 20 H 5.428348 3.763527 5.068349 5.069352 5.611913 21 H 3.900483 2.302032 4.295892 4.296648 4.851909 22 O 3.975478 2.430916 3.037929 4.525244 3.873913 23 O 4.590711 3.362817 4.524417 3.038963 4.271963 16 17 18 19 20 16 H 0.000000 17 C 2.164495 0.000000 18 H 2.492821 1.087254 0.000000 19 C 5.484787 4.627545 5.485147 0.000000 20 H 6.401992 5.612177 6.402394 1.098399 0.000000 21 H 5.800472 4.852090 5.800743 1.096821 1.826928 22 O 4.566208 4.272184 5.158069 1.432486 2.072040 23 O 5.157765 3.874189 4.566628 1.432517 2.072056 21 22 23 21 H 0.000000 22 O 2.070560 0.000000 23 O 2.070555 2.307400 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 0.698475 -0.695445 -0.994425 2 6 0 -1.142701 -1.360252 0.090296 3 6 0 -1.141616 1.360216 0.091286 4 6 0 0.698444 0.696364 -0.993606 5 1 0 0.439103 -1.382126 -1.780371 6 1 0 0.439712 1.383714 -1.779217 7 6 0 -0.736189 -0.776651 1.424466 8 1 0 -1.449843 -1.142924 2.180684 9 1 0 0.245281 -1.171078 1.726756 10 6 0 -0.735942 0.775263 1.425160 11 1 0 -1.449922 1.141091 2.181281 12 1 0 0.245484 1.169090 1.728361 13 1 0 -1.004006 2.436073 -0.007764 14 1 0 -1.005522 -2.436050 -0.009872 15 6 0 -2.067768 0.703238 -0.708030 16 1 0 -2.641121 1.247544 -1.454423 17 6 0 -2.068214 -0.701955 -0.708590 18 1 0 -2.641898 -1.245277 -1.455457 19 6 0 2.373442 -0.000401 0.383967 20 1 0 3.438584 -0.000382 0.115728 21 1 0 2.210908 -0.000963 1.468679 22 8 0 1.744227 1.153639 -0.185505 23 8 0 1.743981 -1.153761 -0.186686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063052 1.0592032 0.9899565 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 656.2975391568 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000031 0.006230 -0.000019 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) = -500.486809220 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805839 0.009554146 0.009110908 2 6 -0.008633383 -0.000580577 -0.003654648 3 6 -0.008618826 0.000576591 -0.003653649 4 6 0.000794101 -0.009542411 0.009101876 5 1 -0.001633469 -0.002787454 -0.004249126 6 1 -0.001630356 0.002787087 -0.004242584 7 6 0.000203212 0.002876212 0.004842213 8 1 -0.001504145 -0.000580597 -0.001406116 9 1 0.003321575 0.000540391 -0.001794373 10 6 0.000205409 -0.002871327 0.004846759 11 1 -0.001504867 0.000580318 -0.001407617 12 1 0.003320381 -0.000543309 -0.001797609 13 1 0.002384888 -0.000221126 0.000479252 14 1 0.002387231 0.000226272 0.000480292 15 6 0.008271681 0.006039036 0.001196573 16 1 -0.000584755 -0.000241181 -0.001147937 17 6 0.008262898 -0.006049983 0.001193765 18 1 -0.000585228 0.000240344 -0.001145120 19 6 0.007240480 -0.000006781 -0.007822072 20 1 -0.000426936 0.000003045 0.003738864 21 1 -0.003952867 0.000001528 0.000133434 22 8 -0.004057985 0.005739961 -0.001402923 23 8 -0.004064878 -0.005740185 -0.001400166 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554146 RMS 0.004097739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760219 RMS 0.001408531 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 --- -0.04203 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02907 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11790 0.12181 0.12729 0.15491 0.16237 Eigenvalues --- 0.16921 0.18901 0.23091 0.23912 0.25535 Eigenvalues --- 0.26073 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31002 0.32079 0.33288 0.33982 0.35161 Eigenvalues --- 0.35182 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40729 0.41000 0.43297 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.55596 -0.55556 -0.18270 0.18268 0.14317 D21 R2 D11 D13 D57 1 -0.14309 0.13454 -0.11438 0.11435 -0.11014 RFO step: Lambda0=7.607472877D-04 Lambda=-3.69054884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751375 RMS(Int)= 0.00035362 Iteration 2 RMS(Cart)= 0.00034725 RMS(Int)= 0.00016679 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22915 0.00085 0.00000 0.12756 0.12769 4.35684 R2 2.63014 0.00241 0.00000 -0.00811 -0.00769 2.62245 R3 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R4 2.64263 -0.00220 0.00000 -0.01140 -0.01139 2.63124 R5 2.85708 0.00124 0.00000 0.00509 0.00514 2.86222 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R7 2.62403 0.00576 0.00000 -0.00465 -0.00478 2.61926 R8 4.22704 0.00085 0.00000 0.12866 0.12879 4.35583 R9 2.85715 0.00124 0.00000 0.00505 0.00509 2.86224 R10 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R11 2.62412 0.00576 0.00000 -0.00472 -0.00485 2.61927 R12 2.03229 0.00089 0.00000 0.00288 0.00288 2.03517 R13 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63128 R14 2.08327 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R15 2.07890 -0.00229 0.00000 -0.00844 -0.00845 2.07045 R16 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R17 4.35025 0.00153 0.00000 0.07369 0.07369 4.42394 R18 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R19 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R20 4.35021 0.00153 0.00000 0.07384 0.07384 4.42405 R21 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R22 2.65543 -0.00454 0.00000 0.00380 0.00353 2.65896 R23 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R24 2.07567 -0.00055 0.00000 0.00031 0.00031 2.07599 R25 2.07269 -0.00060 0.00000 0.00196 0.00181 2.07450 R26 2.70701 -0.00401 0.00000 -0.01491 -0.01503 2.69198 R27 2.70707 -0.00401 0.00000 -0.01494 -0.01505 2.69201 A1 1.87209 -0.00033 0.00000 -0.00643 -0.00641 1.86568 A2 1.53692 0.00144 0.00000 0.00854 0.00805 1.54497 A3 1.81086 0.00234 0.00000 0.03149 0.03142 1.84228 A4 2.26393 -0.00235 0.00000 -0.03663 -0.03645 2.22748 A5 1.90436 -0.00095 0.00000 -0.00068 -0.00093 1.90343 A6 1.97488 0.00161 0.00000 0.02140 0.02090 1.99579 A7 1.66277 -0.00130 0.00000 -0.02521 -0.02517 1.63759 A8 1.71654 0.00018 0.00000 0.01636 0.01659 1.73312 A9 1.69981 0.00292 0.00000 0.02277 0.02264 1.72246 A10 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A11 2.09891 -0.00030 0.00000 0.00087 0.00111 2.10002 A12 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08145 A13 1.66328 -0.00130 0.00000 -0.02542 -0.02538 1.63789 A14 1.71643 0.00018 0.00000 0.01629 0.01651 1.73294 A15 1.70021 0.00292 0.00000 0.02255 0.02242 1.72263 A16 2.01363 0.00020 0.00000 0.00486 0.00496 2.01859 A17 2.09871 -0.00030 0.00000 0.00097 0.00120 2.09992 A18 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08145 A19 1.87243 -0.00033 0.00000 -0.00663 -0.00661 1.86582 A20 2.26361 -0.00235 0.00000 -0.03641 -0.03623 2.22738 A21 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90341 A22 1.53750 0.00144 0.00000 0.00816 0.00766 1.54516 A23 1.81094 0.00234 0.00000 0.03137 0.03130 1.84224 A24 1.97472 0.00161 0.00000 0.02148 0.02100 1.99572 A25 1.87866 0.00009 0.00000 -0.00032 -0.00036 1.87830 A26 1.92193 -0.00001 0.00000 -0.00741 -0.00716 1.91477 A27 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A28 1.84412 -0.00013 0.00000 -0.00039 -0.00046 1.84366 A29 1.90926 0.00015 0.00000 -0.00232 -0.00216 1.90710 A30 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A31 2.15164 0.00000 0.00000 0.00507 0.00490 2.15654 A32 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A33 1.87857 0.00009 0.00000 -0.00031 -0.00035 1.87822 A34 1.92199 0.00000 0.00000 -0.00740 -0.00715 1.91483 A35 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A36 1.93720 0.00030 0.00000 0.01025 0.01011 1.94731 A37 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A38 2.15152 0.00000 0.00000 0.00508 0.00490 2.15642 A39 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A40 2.06412 -0.00015 0.00000 0.00347 0.00334 2.06746 A41 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A42 2.06421 -0.00015 0.00000 0.00341 0.00329 2.06751 A43 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09915 A44 2.09458 0.00001 0.00000 -0.00350 -0.00378 2.09080 A45 1.96624 -0.00221 0.00000 -0.04329 -0.04325 1.92298 A46 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A47 1.90587 0.00048 0.00000 0.01018 0.01010 1.91597 A48 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A49 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A50 1.87261 0.00166 0.00000 0.00326 0.00292 1.87554 A51 1.06637 -0.00019 0.00000 -0.00779 -0.00787 1.05850 A52 1.81075 -0.00015 0.00000 -0.00271 -0.00270 1.80805 A53 1.81092 -0.00015 0.00000 -0.00272 -0.00271 1.80820 A54 1.87000 0.00008 0.00000 -0.00299 -0.00315 1.86685 A55 1.86998 0.00008 0.00000 -0.00298 -0.00314 1.86684 D1 -1.12061 -0.00101 0.00000 -0.01167 -0.01144 -1.13205 D2 3.12664 -0.00097 0.00000 -0.01419 -0.01386 3.11278 D3 0.99967 -0.00104 0.00000 -0.01176 -0.01162 0.98805 D4 2.87236 0.00103 0.00000 0.02576 0.02591 2.89827 D5 0.83643 0.00107 0.00000 0.02325 0.02349 0.85992 D6 -1.29054 0.00100 0.00000 0.02567 0.02572 -1.26482 D7 0.89362 -0.00115 0.00000 -0.00064 -0.00063 0.89299 D8 -1.14231 -0.00111 0.00000 -0.00316 -0.00305 -1.14536 D9 3.01391 -0.00118 0.00000 -0.00073 -0.00081 3.01309 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D11 -1.78537 -0.00052 0.00000 0.01291 0.01287 -1.77250 D12 1.95132 0.00209 0.00000 0.03280 0.03262 1.98394 D13 1.78445 0.00053 0.00000 -0.01225 -0.01221 1.77223 D14 -0.00095 0.00000 0.00000 0.00065 0.00065 -0.00030 D15 -2.54745 0.00262 0.00000 0.02055 0.02040 -2.52705 D16 -1.95105 -0.00209 0.00000 -0.03298 -0.03280 -1.98385 D17 2.54674 -0.00262 0.00000 -0.02008 -0.01994 2.52680 D18 0.00024 0.00000 0.00000 -0.00019 -0.00019 0.00005 D19 -1.94296 0.00021 0.00000 0.01928 0.01920 -1.92376 D20 0.04827 0.00057 0.00000 0.02706 0.02708 0.07535 D21 2.70264 -0.00288 0.00000 -0.01018 -0.01070 2.69193 D22 -2.97566 0.00111 0.00000 0.01642 0.01628 -2.95938 D23 -0.97348 0.00100 0.00000 0.01194 0.01186 -0.96162 D24 1.20039 0.00110 0.00000 0.01963 0.01941 1.21980 D25 -1.19823 0.00070 0.00000 0.02303 0.02309 -1.17514 D26 0.80395 0.00059 0.00000 0.01854 0.01867 0.82262 D27 2.97782 0.00069 0.00000 0.02623 0.02622 3.00404 D28 1.53191 -0.00147 0.00000 0.00493 0.00488 1.53679 D29 -2.74910 -0.00157 0.00000 0.00044 0.00046 -2.74864 D30 -0.57523 -0.00147 0.00000 0.00813 0.00801 -0.56722 D31 -1.14838 0.00144 0.00000 0.00813 0.00825 -1.14013 D32 1.78818 0.00025 0.00000 -0.02891 -0.02890 1.75928 D33 0.60636 0.00163 0.00000 -0.00741 -0.00729 0.59907 D34 -2.74027 0.00045 0.00000 -0.04445 -0.04443 -2.78470 D35 -2.96544 -0.00042 0.00000 -0.02229 -0.02201 -2.98745 D36 -0.02889 -0.00160 0.00000 -0.05934 -0.05915 -0.08804 D37 1.12049 0.00101 0.00000 0.01167 0.01143 1.13193 D38 -2.87252 -0.00103 0.00000 -0.02574 -0.02588 -2.89840 D39 -0.89379 0.00115 0.00000 0.00066 0.00065 -0.89314 D40 -3.12675 0.00097 0.00000 0.01419 0.01386 -3.11290 D41 -0.83658 -0.00107 0.00000 -0.02322 -0.02346 -0.86003 D42 1.14215 0.00111 0.00000 0.00318 0.00307 1.14523 D43 -0.99977 0.00104 0.00000 0.01175 0.01161 -0.98816 D44 1.29040 -0.00100 0.00000 -0.02565 -0.02570 1.26470 D45 -3.01405 0.00118 0.00000 0.00075 0.00083 -3.01322 D46 -1.20026 -0.00110 0.00000 -0.01958 -0.01936 -1.21962 D47 2.97583 -0.00111 0.00000 -0.01638 -0.01623 2.95960 D48 0.97363 -0.00100 0.00000 -0.01189 -0.01181 0.96182 D49 -2.97781 -0.00069 0.00000 -0.02601 -0.02600 -3.00381 D50 1.19828 -0.00069 0.00000 -0.02281 -0.02287 1.17541 D51 -0.80392 -0.00059 0.00000 -0.01832 -0.01845 -0.82236 D52 0.57610 0.00147 0.00000 -0.00845 -0.00833 0.56777 D53 -1.53100 0.00147 0.00000 -0.00525 -0.00520 -1.53620 D54 2.74999 0.00157 0.00000 -0.00076 -0.00078 2.74921 D55 -1.78774 -0.00026 0.00000 0.02877 0.02876 -1.75898 D56 1.14868 -0.00144 0.00000 -0.00823 -0.00834 1.14034 D57 2.73991 -0.00045 0.00000 0.04467 0.04465 2.78456 D58 -0.60686 -0.00163 0.00000 0.00768 0.00756 -0.59930 D59 0.02943 0.00160 0.00000 0.05899 0.05881 0.08824 D60 2.96585 0.00041 0.00000 0.02199 0.02171 2.98756 D61 -0.04866 -0.00057 0.00000 -0.02676 -0.02678 -0.07544 D62 1.94296 -0.00021 0.00000 -0.01922 -0.01915 1.92381 D63 -2.70198 0.00288 0.00000 0.00978 0.01028 -2.69170 D64 1.74766 0.00017 0.00000 0.02716 0.02719 1.77485 D65 -2.51153 0.00020 0.00000 0.02293 0.02304 -2.48849 D66 -0.44357 0.00046 0.00000 0.02534 0.02556 -0.41801 D67 -0.00049 0.00000 0.00000 0.00016 0.00017 -0.00033 D68 2.08896 -0.00004 0.00000 -0.00191 -0.00195 2.08700 D69 -2.16603 0.00007 0.00000 0.00216 0.00207 -2.16396 D70 -2.09004 0.00004 0.00000 0.00225 0.00229 -2.08775 D71 -0.00059 0.00000 0.00000 0.00018 0.00018 -0.00041 D72 2.02760 0.00011 0.00000 0.00424 0.00420 2.03181 D73 2.16497 -0.00007 0.00000 -0.00184 -0.00175 2.16322 D74 -2.02876 -0.00011 0.00000 -0.00391 -0.00387 -2.03263 D75 -0.00057 0.00000 0.00000 0.00016 0.00016 -0.00041 D76 0.48423 -0.00060 0.00000 -0.03140 -0.03139 0.45284 D77 -1.23167 -0.00048 0.00000 -0.02838 -0.02838 -1.26005 D78 -1.74681 -0.00017 0.00000 -0.02744 -0.02748 -1.77429 D79 0.44446 -0.00046 0.00000 -0.02561 -0.02584 0.41862 D80 2.51244 -0.00020 0.00000 -0.02323 -0.02334 2.48910 D81 -0.48462 0.00060 0.00000 0.03152 0.03151 -0.45311 D82 1.23101 0.00048 0.00000 0.02851 0.02851 1.25952 D83 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00005 D84 -2.93776 0.00119 0.00000 0.03704 0.03721 -2.90055 D85 2.93798 -0.00119 0.00000 -0.03726 -0.03742 2.90056 D86 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D87 -2.59084 -0.00012 0.00000 -0.00449 -0.00452 -2.59537 D88 2.59094 0.00012 0.00000 0.00443 0.00446 2.59541 D89 1.57182 0.00081 0.00000 0.00366 0.00364 1.57546 D90 0.47042 0.00105 0.00000 0.01258 0.01262 0.48304 D91 -0.47037 -0.00106 0.00000 -0.01261 -0.01265 -0.48303 D92 -1.57177 -0.00081 0.00000 -0.00369 -0.00367 -1.57544 D93 2.14097 0.00278 0.00000 0.06255 0.06261 2.20358 D94 -1.98550 0.00028 0.00000 0.02245 0.02247 -1.96303 D95 0.07737 0.00102 0.00000 0.04311 0.04328 0.12065 D96 -2.14084 -0.00278 0.00000 -0.06266 -0.06272 -2.20356 D97 1.98568 -0.00028 0.00000 -0.02259 -0.02261 1.96307 D98 -0.07723 -0.00102 0.00000 -0.04322 -0.04339 -0.12062 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117864 0.001800 NO RMS Displacement 0.027472 0.001200 NO Predicted change in Energy=-1.628020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731376 0.693465 -1.003193 2 6 0 1.170491 1.363918 0.114359 3 6 0 1.169584 -1.364096 0.115667 4 6 0 -0.731550 -0.694275 -1.002405 5 1 0 -0.454872 1.350452 -1.810513 6 1 0 -0.455433 -1.352166 -1.809127 7 6 0 0.721352 0.779837 1.437689 8 1 0 1.410811 1.142756 2.212554 9 1 0 -0.261745 1.183019 1.704870 10 6 0 0.721082 -0.778416 1.438519 11 1 0 1.410736 -1.140746 2.213485 12 1 0 -0.262055 -1.180945 1.706535 13 1 0 1.060803 -2.443132 0.016637 14 1 0 1.062342 2.442913 0.014180 15 6 0 2.111359 -0.704312 -0.658221 16 1 0 2.676673 -1.245596 -1.414355 17 6 0 2.111794 0.702747 -0.658906 18 1 0 2.677474 1.242942 -1.415546 19 6 0 -2.415372 0.000583 0.341996 20 1 0 -3.488979 0.000626 0.109161 21 1 0 -2.263682 0.001160 1.429245 22 8 0 -1.797970 -1.148341 -0.230794 23 8 0 -1.797613 1.148704 -0.232059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305543 0.000000 3 C 3.016463 2.728015 0.000000 4 C 1.387740 3.016800 2.305007 0.000000 5 H 1.076965 2.519349 3.703754 2.215964 0.000000 6 H 2.215915 3.704125 2.519058 1.076968 2.702618 7 C 2.841792 1.514622 2.558340 3.199686 3.501417 8 H 3.889968 2.123462 3.277107 4.277891 4.439479 9 H 2.791741 2.147964 3.325968 3.327805 3.524663 10 C 3.199691 2.558313 1.514634 2.841713 4.058467 11 H 4.277848 3.276796 2.123412 3.889816 5.087152 12 H 3.328107 3.326190 2.148022 2.792065 4.337600 13 H 3.753692 3.809884 1.089018 2.703605 4.475157 14 H 2.704263 1.089018 3.809870 3.754123 2.612454 15 C 3.186523 2.399935 1.386058 2.863686 3.483586 16 H 3.942563 3.378626 2.150889 3.477016 4.086927 17 C 2.863955 1.386051 2.399909 3.186577 2.886779 18 H 3.477387 2.150870 3.378608 3.942708 3.158979 19 C 2.263948 3.843035 3.842588 2.263956 3.209206 20 H 3.053151 4.854818 4.854351 3.053176 3.835751 21 H 2.957026 3.921682 3.921318 2.957023 3.948217 22 O 2.264172 3.904144 2.995491 1.392412 3.247059 23 O 1.392391 2.995992 3.903760 2.264177 2.082109 6 7 8 9 10 6 H 0.000000 7 C 4.058580 0.000000 8 H 5.087378 1.098853 0.000000 9 H 4.337378 1.095637 1.748372 0.000000 10 C 3.501512 1.558252 2.183061 2.210003 0.000000 11 H 4.439447 2.183059 2.283502 2.907879 1.098852 12 H 3.525137 2.209984 2.907597 2.363964 1.095637 13 H 2.612009 3.538665 4.219378 4.212865 2.215501 14 H 4.475568 2.215507 2.577728 2.489773 3.538666 15 C 2.886645 2.920215 3.484792 3.844195 2.516880 16 H 3.158685 4.007469 4.523394 4.925650 3.490198 17 C 3.483724 2.516939 2.988355 3.384049 2.920123 18 H 4.087126 3.490248 3.844162 4.287143 4.007374 19 C 3.209146 3.412743 4.409446 2.809571 3.412703 20 H 3.835658 4.483196 5.453133 3.789377 4.483159 21 H 3.948203 3.084937 3.926667 2.341050 3.084905 22 O 2.082086 3.584507 4.638464 3.397355 3.044516 23 O 3.246990 3.044554 4.033627 2.472198 3.584473 11 12 13 14 15 11 H 0.000000 12 H 1.748383 0.000000 13 H 2.577752 2.489744 0.000000 14 H 4.219114 4.213126 4.886046 0.000000 15 C 2.987983 3.384131 2.140700 3.384905 0.000000 16 H 3.843802 4.287220 2.468373 4.272221 1.088258 17 C 3.484333 3.844316 3.384893 2.140694 1.407060 18 H 4.522881 4.925794 4.272226 2.468339 2.164677 19 C 4.409558 2.809759 4.261619 4.262268 4.689201 20 H 5.453266 3.789558 5.165369 5.166073 5.696455 21 H 3.926873 2.341105 4.361448 4.361995 4.898591 22 O 4.033652 2.472517 3.148061 4.597663 3.957614 23 O 4.638509 3.397550 4.597139 3.148802 4.346878 16 17 18 19 20 16 H 0.000000 17 C 2.164678 0.000000 18 H 2.488538 1.088259 0.000000 19 C 5.528711 4.689357 5.528968 0.000000 20 H 6.472204 5.696627 6.472498 1.098565 0.000000 21 H 5.835030 4.898714 5.835228 1.097780 1.801104 22 O 4.629547 4.346961 5.210708 1.424535 2.072488 23 O 5.210541 3.957846 4.629896 1.424551 2.072494 21 22 23 21 H 0.000000 22 O 2.072190 0.000000 23 O 2.072199 2.297046 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 0.747791 -0.693646 -0.983004 2 6 0 -1.183855 -1.364018 0.082300 3 6 0 -1.183292 1.363996 0.082865 4 6 0 0.747787 0.694094 -0.982602 5 1 0 0.493546 -1.350891 -1.797401 6 1 0 0.493764 1.351728 -1.796759 7 6 0 -0.771144 -0.779514 1.417255 8 1 0 -1.481497 -1.142301 2.173074 9 1 0 0.204323 -1.182503 1.711338 10 6 0 -0.771073 0.778738 1.417654 11 1 0 -1.481706 1.141200 2.173365 12 1 0 0.204320 1.181460 1.712346 13 1 0 -1.071965 2.443019 -0.013456 14 1 0 -1.072884 -2.443027 -0.014580 15 6 0 -2.103473 0.703884 -0.716307 16 1 0 -2.647956 1.244889 -1.487771 17 6 0 -2.103731 -0.703176 -0.716608 18 1 0 -2.648443 -1.243649 -1.488284 19 6 0 2.394286 -0.000187 0.407545 20 1 0 3.473860 -0.000165 0.204162 21 1 0 2.212916 -0.000480 1.490239 22 8 0 1.792653 1.148504 -0.182240 23 8 0 1.792590 -1.148542 -0.182868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097705 1.0247841 0.9593655 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 652.1148807748 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000111 0.005296 -0.000034 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) = -500.488546602 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000526408 0.001375917 0.001105467 2 6 -0.000981215 0.000055033 -0.000513450 3 6 -0.000984062 -0.000061301 -0.000509751 4 6 0.000528846 -0.001372988 0.001106748 5 1 -0.000290057 -0.000356681 -0.000549464 6 1 -0.000288450 0.000355938 -0.000551527 7 6 0.000469096 -0.000034753 0.000444592 8 1 -0.000003748 -0.000012489 0.000040899 9 1 0.000231974 0.000222237 -0.000406970 10 6 0.000468924 0.000036941 0.000448511 11 1 -0.000005531 0.000013007 0.000042001 12 1 0.000232733 -0.000224091 -0.000410532 13 1 0.000296057 -0.000081687 0.000328121 14 1 0.000293801 0.000081321 0.000327172 15 6 0.001323369 0.000250730 -0.000002105 16 1 0.000001349 0.000008960 -0.000053734 17 6 0.001316334 -0.000249265 0.000003496 18 1 0.000000895 -0.000008913 -0.000054133 19 6 -0.000131157 0.000000598 -0.000642148 20 1 -0.000049412 0.000000561 0.000215635 21 1 -0.000253017 0.000001185 0.000344088 22 8 -0.001352861 0.000042457 -0.000357032 23 8 -0.001350274 -0.000042718 -0.000355883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375917 RMS 0.000541693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012933 RMS 0.000248815 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 --- -0.04112 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11772 0.12154 0.12716 0.15483 0.16227 Eigenvalues --- 0.16912 0.18889 0.23044 0.23905 0.25521 Eigenvalues --- 0.26041 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32067 0.33289 0.33976 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38802 0.38925 Eigenvalues --- 0.40721 0.40983 0.43208 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.55818 0.55795 -0.18003 0.17998 0.14544 D63 R2 D13 D11 D33 1 -0.14543 -0.13255 -0.11202 0.11195 -0.10538 RFO step: Lambda0=3.008586447D-06 Lambda=-2.24051999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859634 RMS(Int)= 0.00007814 Iteration 2 RMS(Cart)= 0.00007004 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35684 0.00064 0.00000 0.02267 0.02270 4.37954 R2 2.62245 0.00089 0.00000 0.00197 0.00206 2.62451 R3 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R4 2.63124 0.00052 0.00000 0.00108 0.00115 2.63238 R5 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61926 0.00101 0.00000 0.00049 0.00049 2.61975 R8 4.35583 0.00065 0.00000 0.02406 0.02408 4.37991 R9 2.86224 0.00009 0.00000 0.00071 0.00068 2.86292 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R11 2.61927 0.00101 0.00000 0.00044 0.00044 2.61971 R12 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R13 2.63128 0.00053 0.00000 0.00097 0.00104 2.63231 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R16 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94500 R17 4.42394 0.00052 0.00000 -0.00071 -0.00073 4.42321 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R20 4.42405 0.00052 0.00000 -0.00087 -0.00088 4.42317 R21 2.05651 0.00003 0.00000 0.00011 0.00011 2.05661 R22 2.65896 -0.00009 0.00000 0.00189 0.00188 2.66084 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R25 2.07450 0.00027 0.00000 0.00176 0.00179 2.07630 R26 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69276 R27 2.69201 -0.00013 0.00000 0.00077 0.00073 2.69274 A1 1.86568 -0.00010 0.00000 -0.00132 -0.00132 1.86436 A2 1.54497 0.00015 0.00000 0.00016 0.00013 1.54509 A3 1.84228 0.00054 0.00000 0.01956 0.01960 1.86188 A4 2.22748 -0.00024 0.00000 -0.00804 -0.00804 2.21944 A5 1.90343 -0.00017 0.00000 -0.00086 -0.00097 1.90246 A6 1.99579 0.00010 0.00000 -0.00087 -0.00094 1.99484 A7 1.63759 -0.00025 0.00000 -0.00342 -0.00343 1.63416 A8 1.73312 0.00002 0.00000 0.00622 0.00622 1.73934 A9 1.72246 0.00058 0.00000 0.00454 0.00456 1.72701 A10 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01677 A11 2.10002 -0.00011 0.00000 -0.00070 -0.00071 2.09932 A12 2.08145 -0.00005 0.00000 -0.00066 -0.00070 2.08075 A13 1.63789 -0.00025 0.00000 -0.00377 -0.00379 1.63411 A14 1.73294 0.00002 0.00000 0.00630 0.00630 1.73924 A15 1.72263 0.00058 0.00000 0.00427 0.00428 1.72692 A16 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01681 A17 2.09992 -0.00011 0.00000 -0.00055 -0.00055 2.09936 A18 2.08145 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A19 1.86582 -0.00010 0.00000 -0.00157 -0.00158 1.86425 A20 2.22738 -0.00024 0.00000 -0.00784 -0.00784 2.21954 A21 1.90341 -0.00017 0.00000 -0.00076 -0.00087 1.90253 A22 1.54516 0.00015 0.00000 -0.00024 -0.00028 1.54488 A23 1.84224 0.00054 0.00000 0.01953 0.01957 1.86181 A24 1.99572 0.00010 0.00000 -0.00075 -0.00081 1.99491 A25 1.87830 -0.00003 0.00000 0.00154 0.00156 1.87986 A26 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A27 1.96725 0.00007 0.00000 0.00051 0.00051 1.96776 A28 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A29 1.90710 0.00000 0.00000 0.00003 0.00001 1.90712 A30 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A31 2.15654 0.00021 0.00000 -0.00177 -0.00180 2.15474 A32 1.96727 0.00007 0.00000 0.00048 0.00049 1.96775 A33 1.87822 -0.00003 0.00000 0.00163 0.00165 1.87987 A34 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A35 1.90710 0.00000 0.00000 0.00003 0.00001 1.90711 A36 1.94731 -0.00006 0.00000 0.00255 0.00256 1.94986 A37 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A38 2.15642 0.00021 0.00000 -0.00162 -0.00165 2.15477 A39 2.09918 0.00008 0.00000 0.00007 0.00008 2.09925 A40 2.06746 -0.00011 0.00000 0.00030 0.00030 2.06776 A41 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A42 2.06751 -0.00010 0.00000 0.00022 0.00021 2.06772 A43 2.09915 0.00007 0.00000 0.00011 0.00011 2.09927 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.92298 0.00018 0.00000 -0.00303 -0.00310 1.91989 A46 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A47 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A48 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91911 A49 1.91640 -0.00023 0.00000 0.00262 0.00273 1.91913 A50 1.87554 0.00038 0.00000 -0.00167 -0.00191 1.87363 A51 1.05850 -0.00018 0.00000 0.00282 0.00282 1.06132 A52 1.80805 0.00013 0.00000 0.01463 0.01458 1.82263 A53 1.80820 0.00013 0.00000 0.01449 0.01444 1.82265 A54 1.86685 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A55 1.86684 -0.00004 0.00000 -0.00115 -0.00138 1.86547 D1 -1.13205 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D2 3.11278 0.00001 0.00000 0.00061 0.00063 3.11341 D3 0.98805 -0.00011 0.00000 -0.00174 -0.00174 0.98630 D4 2.89827 0.00017 0.00000 0.00775 0.00777 2.90604 D5 0.85992 0.00022 0.00000 0.00941 0.00944 0.86935 D6 -1.26482 0.00010 0.00000 0.00706 0.00706 -1.25776 D7 0.89299 -0.00003 0.00000 0.00664 0.00664 0.89963 D8 -1.14536 0.00002 0.00000 0.00831 0.00831 -1.13705 D9 3.01309 -0.00010 0.00000 0.00595 0.00593 3.01903 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -1.77250 -0.00001 0.00000 0.00530 0.00531 -1.76719 D12 1.98394 0.00049 0.00000 0.02153 0.02154 2.00548 D13 1.77223 0.00001 0.00000 -0.00468 -0.00469 1.76754 D14 -0.00030 0.00000 0.00000 0.00064 0.00064 0.00034 D15 -2.52705 0.00050 0.00000 0.01687 0.01687 -2.51018 D16 -1.98385 -0.00049 0.00000 -0.02169 -0.02170 -2.00555 D17 2.52680 -0.00050 0.00000 -0.01637 -0.01637 2.51043 D18 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D19 -1.92376 0.00006 0.00000 0.01637 0.01632 -1.90744 D20 0.07535 0.00013 0.00000 0.02437 0.02438 0.09973 D21 2.69193 -0.00041 0.00000 0.00704 0.00701 2.69894 D22 -2.95938 0.00023 0.00000 0.00447 0.00448 -2.95490 D23 -0.96162 0.00025 0.00000 0.00314 0.00316 -0.95846 D24 1.21980 0.00022 0.00000 0.00309 0.00310 1.22290 D25 -1.17514 0.00012 0.00000 0.00941 0.00941 -1.16573 D26 0.82262 0.00014 0.00000 0.00808 0.00808 0.83071 D27 3.00404 0.00011 0.00000 0.00803 0.00803 3.01207 D28 1.53679 -0.00027 0.00000 0.00137 0.00137 1.53816 D29 -2.74864 -0.00025 0.00000 0.00004 0.00005 -2.74859 D30 -0.56722 -0.00029 0.00000 -0.00001 -0.00001 -0.56723 D31 -1.14013 0.00022 0.00000 0.00122 0.00123 -1.13890 D32 1.75928 0.00012 0.00000 -0.00029 -0.00028 1.75900 D33 0.59907 0.00025 0.00000 -0.00019 -0.00020 0.59887 D34 -2.78470 0.00015 0.00000 -0.00171 -0.00172 -2.78642 D35 -2.98745 -0.00015 0.00000 -0.00881 -0.00881 -2.99626 D36 -0.08804 -0.00025 0.00000 -0.01032 -0.01032 -0.09836 D37 1.13193 0.00004 0.00000 0.00117 0.00115 1.13308 D38 -2.89840 -0.00017 0.00000 -0.00762 -0.00764 -2.90604 D39 -0.89314 0.00003 0.00000 -0.00651 -0.00650 -0.89964 D40 -3.11290 -0.00001 0.00000 -0.00050 -0.00052 -3.11341 D41 -0.86003 -0.00022 0.00000 -0.00928 -0.00931 -0.86934 D42 1.14523 -0.00002 0.00000 -0.00817 -0.00817 1.13706 D43 -0.98816 0.00011 0.00000 0.00182 0.00183 -0.98633 D44 1.26470 -0.00010 0.00000 -0.00696 -0.00697 1.25773 D45 -3.01322 0.00010 0.00000 -0.00585 -0.00583 -3.01905 D46 -1.21962 -0.00022 0.00000 -0.00327 -0.00328 -1.22290 D47 2.95960 -0.00023 0.00000 -0.00469 -0.00470 2.95489 D48 0.96182 -0.00025 0.00000 -0.00334 -0.00336 0.95846 D49 -3.00381 -0.00011 0.00000 -0.00813 -0.00813 -3.01194 D50 1.17541 -0.00012 0.00000 -0.00955 -0.00955 1.16586 D51 -0.82236 -0.00014 0.00000 -0.00820 -0.00821 -0.83057 D52 0.56777 0.00029 0.00000 -0.00067 -0.00067 0.56709 D53 -1.53620 0.00027 0.00000 -0.00210 -0.00210 -1.53830 D54 2.74921 0.00025 0.00000 -0.00075 -0.00076 2.74846 D55 -1.75898 -0.00012 0.00000 -0.00003 -0.00003 -1.75901 D56 1.14034 -0.00022 0.00000 -0.00137 -0.00138 1.13896 D57 2.78456 -0.00015 0.00000 0.00194 0.00195 2.78651 D58 -0.59930 -0.00025 0.00000 0.00060 0.00060 -0.59870 D59 0.08824 0.00025 0.00000 0.00994 0.00994 0.09817 D60 2.98756 0.00015 0.00000 0.00859 0.00859 2.99615 D61 -0.07544 -0.00013 0.00000 -0.02414 -0.02415 -0.09959 D62 1.92381 -0.00006 0.00000 -0.01641 -0.01635 1.90745 D63 -2.69170 0.00041 0.00000 -0.00752 -0.00748 -2.69918 D64 1.77485 0.00015 0.00000 0.00460 0.00456 1.77941 D65 -2.48849 0.00013 0.00000 0.00419 0.00416 -2.48433 D66 -0.41801 0.00011 0.00000 0.00574 0.00572 -0.41229 D67 -0.00033 0.00000 0.00000 0.00039 0.00039 0.00006 D68 2.08700 0.00000 0.00000 0.00277 0.00278 2.08979 D69 -2.16396 0.00000 0.00000 0.00459 0.00462 -2.15934 D70 -2.08775 0.00000 0.00000 -0.00189 -0.00191 -2.08966 D71 -0.00041 0.00000 0.00000 0.00049 0.00049 0.00007 D72 2.03181 0.00000 0.00000 0.00231 0.00232 2.03413 D73 2.16322 0.00000 0.00000 -0.00374 -0.00377 2.15945 D74 -2.03263 0.00000 0.00000 -0.00136 -0.00138 -2.03401 D75 -0.00041 0.00000 0.00000 0.00046 0.00046 0.00005 D76 0.45284 -0.00013 0.00000 -0.00660 -0.00657 0.44627 D77 -1.26005 -0.00019 0.00000 -0.01604 -0.01606 -1.27611 D78 -1.77429 -0.00016 0.00000 -0.00522 -0.00519 -1.77948 D79 0.41862 -0.00011 0.00000 -0.00642 -0.00640 0.41222 D80 2.48910 -0.00013 0.00000 -0.00488 -0.00486 2.48424 D81 -0.45311 0.00014 0.00000 0.00690 0.00687 -0.44624 D82 1.25952 0.00019 0.00000 0.01658 0.01660 1.27612 D83 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D84 -2.90055 0.00009 0.00000 0.00125 0.00125 -2.89930 D85 2.90056 -0.00009 0.00000 -0.00138 -0.00138 2.89918 D86 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D87 -2.59537 -0.00007 0.00000 0.00357 0.00364 -2.59172 D88 2.59541 0.00007 0.00000 -0.00364 -0.00371 2.59169 D89 1.57546 0.00002 0.00000 0.00414 0.00414 1.57959 D90 0.48304 0.00017 0.00000 -0.00308 -0.00322 0.47983 D91 -0.48303 -0.00017 0.00000 0.00306 0.00321 -0.47982 D92 -1.57544 -0.00002 0.00000 -0.00415 -0.00415 -1.57959 D93 2.20358 0.00038 0.00000 0.03742 0.03736 2.24094 D94 -1.96303 0.00043 0.00000 0.03516 0.03512 -1.92791 D95 0.12065 0.00025 0.00000 0.03878 0.03880 0.15945 D96 -2.20356 -0.00038 0.00000 -0.03748 -0.03743 -2.24098 D97 1.96307 -0.00043 0.00000 -0.03526 -0.03522 1.92784 D98 -0.12062 -0.00025 0.00000 -0.03887 -0.03889 -0.15951 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043559 0.001800 NO RMS Displacement 0.008582 0.001200 NO Predicted change in Energy=-1.124159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739776 0.694069 -1.001292 2 6 0 1.176868 1.364769 0.115713 3 6 0 1.176400 -1.365101 0.117243 4 6 0 -0.740120 -0.694759 -1.000595 5 1 0 -0.460529 1.344380 -1.813474 6 1 0 -0.460944 -1.346106 -1.811959 7 6 0 0.726521 0.779853 1.438706 8 1 0 1.413553 1.142803 2.215799 9 1 0 -0.256797 1.185588 1.700619 10 6 0 0.726210 -0.778572 1.439558 11 1 0 1.413044 -1.140941 2.217101 12 1 0 -0.257286 -1.183632 1.701868 13 1 0 1.074168 -2.445286 0.023316 14 1 0 1.075161 2.444911 0.020702 15 6 0 2.118890 -0.704788 -0.655740 16 1 0 2.684316 -1.245472 -1.412299 17 6 0 2.119189 0.703267 -0.656495 18 1 0 2.684858 1.242903 -1.413617 19 6 0 -2.426974 0.000692 0.339021 20 1 0 -3.504571 0.000780 0.127845 21 1 0 -2.256729 0.001220 1.424480 22 8 0 -1.821021 -1.147781 -0.247757 23 8 0 -1.820573 1.148299 -0.248965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317555 0.000000 3 C 3.027050 2.729870 0.000000 4 C 1.388829 3.026986 2.317750 0.000000 5 H 1.077276 2.530464 3.707896 2.212924 0.000000 6 H 2.212972 3.707721 2.530431 1.077267 2.690487 7 C 2.847977 1.515008 2.559195 3.205574 3.507770 8 H 3.897160 2.125006 3.278682 4.284872 4.448354 9 H 2.788401 2.144627 3.326732 3.326539 3.523573 10 C 3.205548 2.559213 1.514993 2.848069 4.061711 11 H 4.284851 3.278749 2.125006 3.897276 5.092409 12 H 3.326504 3.326715 2.144626 2.788445 4.334718 13 H 3.767727 3.812559 1.089070 2.721099 4.482261 14 H 2.721013 1.089072 3.812579 3.767734 2.633195 15 C 3.201278 2.401170 1.386291 2.879751 3.491825 16 H 3.956660 3.379435 2.151191 3.492785 4.093694 17 C 2.879696 1.386311 2.401180 3.201332 2.899064 18 H 3.492756 2.151217 3.379447 3.956715 3.172325 19 C 2.263591 3.859825 3.859907 2.263559 3.210239 20 H 3.065892 4.876114 4.876190 3.065835 3.852294 21 H 2.943731 3.919403 3.919448 2.943718 3.938877 22 O 2.264799 3.928404 3.027372 1.392961 3.242418 23 O 1.392998 3.027293 3.928503 2.264772 2.082272 6 7 8 9 10 6 H 0.000000 7 C 4.061600 0.000000 8 H 5.092273 1.098917 0.000000 9 H 4.334669 1.095506 1.748516 0.000000 10 C 3.507677 1.558426 2.183271 2.211873 0.000000 11 H 4.448286 2.183269 2.283745 2.909959 1.098920 12 H 3.523472 2.211877 2.910004 2.369220 1.095511 13 H 2.633060 3.539168 4.218595 4.215217 2.214667 14 H 4.482195 2.214656 2.574576 2.486388 3.539176 15 C 2.898910 2.920540 3.486665 3.843155 2.516998 16 H 3.172148 4.007884 4.525681 4.924475 3.490740 17 C 3.491721 2.516993 2.990181 3.381409 2.920561 18 H 4.093619 3.490737 3.846933 4.284283 4.007901 19 C 3.210273 3.429421 4.424518 2.822693 3.429432 20 H 3.852351 4.497494 5.463672 3.798082 4.497498 21 H 3.938866 3.083221 3.924330 2.340664 3.083217 22 O 2.082275 3.612464 4.666728 3.418710 3.077618 23 O 3.242468 3.077608 4.066284 2.499533 3.612485 11 12 13 14 15 11 H 0.000000 12 H 1.748511 0.000000 13 H 2.574654 2.486378 0.000000 14 H 4.218610 4.215217 4.890198 0.000000 15 C 2.990261 3.381393 2.140536 3.386377 0.000000 16 H 3.847025 4.284260 2.468425 4.273382 1.088314 17 C 3.486731 3.843162 3.386384 2.140540 1.408056 18 H 4.525741 4.924482 4.273387 2.468444 2.165225 19 C 4.424506 2.822680 4.282578 4.282579 4.706605 20 H 5.463649 3.798057 5.192208 5.192225 5.721464 21 H 3.924285 2.340638 4.363889 4.363910 4.896101 22 O 4.066294 2.499518 3.184198 4.622486 3.985673 23 O 4.666732 3.418701 4.622502 3.184211 4.372502 16 17 18 19 20 16 H 0.000000 17 C 2.165224 0.000000 18 H 2.488376 1.088312 0.000000 19 C 5.544848 4.706619 5.544876 0.000000 20 H 6.498271 5.721482 6.498308 1.098094 0.000000 21 H 5.832279 4.896119 5.832310 1.098729 1.799548 22 O 4.654435 4.372493 5.232355 1.424949 2.072345 23 O 5.232353 3.985707 4.654489 1.424939 2.072350 21 22 23 21 H 0.000000 22 O 2.075192 0.000000 23 O 2.075196 2.296081 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 0.758154 -0.694473 -0.974373 2 6 0 -1.193994 -1.364930 0.079510 3 6 0 -1.194102 1.364940 0.079452 4 6 0 0.758207 0.694356 -0.974480 5 1 0 0.505843 -1.345314 -1.794902 6 1 0 0.505689 1.345173 -1.794954 7 6 0 -0.787429 -0.779150 1.416229 8 1 0 -1.499529 -1.141795 2.170564 9 1 0 0.186839 -1.184525 1.710516 10 6 0 -0.787447 0.779275 1.416176 11 1 0 -1.499504 1.141950 2.170541 12 1 0 0.186831 1.184695 1.710389 13 1 0 -1.089050 2.445093 -0.011703 14 1 0 -1.089015 -2.445105 -0.011477 15 6 0 -2.110584 0.703980 -0.723664 16 1 0 -2.650976 1.244104 -1.498693 17 6 0 -2.110587 -0.704076 -0.723601 18 1 0 -2.650994 -1.244271 -1.498566 19 6 0 2.400313 0.000040 0.420192 20 1 0 3.484261 0.000058 0.244502 21 1 0 2.194529 0.000106 1.499478 22 8 0 1.813726 1.148044 -0.186834 23 8 0 1.813761 -1.148037 -0.186708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093569 1.0139398 0.9497300 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 650.6366075535 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000155 0.002115 -0.000036 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) = -500.488665586 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000293816 -0.000244004 0.000047573 2 6 0.000360880 -0.000048792 -0.000023779 3 6 0.000348835 0.000043592 -0.000028831 4 6 -0.000273922 0.000243683 0.000054693 5 1 0.000054751 0.000006652 0.000048688 6 1 0.000049000 -0.000006006 0.000043712 7 6 -0.000000200 -0.000014113 0.000014078 8 1 0.000023914 -0.000003011 -0.000048225 9 1 -0.000011512 -0.000089116 0.000078141 10 6 -0.000000716 0.000015171 0.000018754 11 1 0.000023806 0.000002994 -0.000048719 12 1 -0.000009259 0.000089815 0.000075897 13 1 -0.000032124 0.000005696 0.000012906 14 1 -0.000036951 -0.000006451 0.000009248 15 6 -0.000035305 -0.000063430 0.000007285 16 1 0.000015832 -0.000006957 0.000024683 17 6 -0.000047153 0.000065214 0.000008041 18 1 0.000015116 0.000007417 0.000023947 19 6 -0.000091531 0.000000449 -0.000602010 20 1 0.000070984 0.000000909 -0.000029018 21 1 0.000196631 -0.000000157 -0.000113330 22 8 -0.000166324 0.000156809 0.000212497 23 8 -0.000160936 -0.000156362 0.000213770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602010 RMS 0.000133287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323115 RMS 0.000062022 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 0.00119 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08867 0.09323 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16220 Eigenvalues --- 0.16905 0.18876 0.22984 0.23902 0.25514 Eigenvalues --- 0.26023 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32063 0.33283 0.33970 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38802 0.38925 Eigenvalues --- 0.40718 0.40975 0.43208 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56365 -0.56297 -0.17309 0.17301 0.14710 D21 R2 D11 D13 D58 1 -0.14701 0.13291 -0.11389 0.11380 -0.10526 RFO step: Lambda0=2.401246327D-06 Lambda=-7.97209426D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186412 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37954 0.00024 0.00000 -0.00155 -0.00155 4.37799 R2 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R3 2.03576 -0.00002 0.00000 0.00000 0.00000 2.03576 R4 2.63238 -0.00001 0.00000 -0.00027 -0.00027 2.63212 R5 2.86295 -0.00004 0.00000 0.00023 0.00023 2.86318 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.61975 -0.00007 0.00000 0.00037 0.00037 2.62012 R8 4.37991 0.00024 0.00000 -0.00325 -0.00325 4.37666 R9 2.86292 -0.00003 0.00000 0.00031 0.00031 2.86323 R10 2.05804 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.61971 -0.00006 0.00000 0.00048 0.00048 2.62019 R12 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R13 2.63231 -0.00001 0.00000 -0.00007 -0.00006 2.63225 R14 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R15 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R16 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R17 4.42321 0.00003 0.00000 0.01170 0.01170 4.43491 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R19 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R20 4.42317 0.00003 0.00000 0.01169 0.01169 4.43486 R21 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R22 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R23 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 R24 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R25 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R26 2.69276 -0.00032 0.00000 -0.00115 -0.00115 2.69161 R27 2.69274 -0.00032 0.00000 -0.00109 -0.00109 2.69165 A1 1.86436 -0.00002 0.00000 -0.00025 -0.00025 1.86411 A2 1.54509 -0.00007 0.00000 -0.00062 -0.00062 1.54447 A3 1.86188 0.00011 0.00000 0.00292 0.00292 1.86480 A4 2.21944 0.00003 0.00000 -0.00086 -0.00086 2.21858 A5 1.90246 -0.00002 0.00000 -0.00016 -0.00016 1.90231 A6 1.99484 -0.00001 0.00000 -0.00005 -0.00005 1.99480 A7 1.63416 -0.00006 0.00000 0.00068 0.00068 1.63484 A8 1.73934 -0.00002 0.00000 0.00042 0.00042 1.73976 A9 1.72701 0.00007 0.00000 0.00027 0.00028 1.72729 A10 2.01677 -0.00001 0.00000 -0.00036 -0.00036 2.01642 A11 2.09932 0.00002 0.00000 -0.00023 -0.00023 2.09908 A12 2.08075 -0.00001 0.00000 -0.00001 -0.00001 2.08074 A13 1.63411 -0.00007 0.00000 0.00102 0.00102 1.63513 A14 1.73924 -0.00002 0.00000 0.00051 0.00051 1.73974 A15 1.72692 0.00007 0.00000 0.00063 0.00063 1.72755 A16 2.01681 -0.00001 0.00000 -0.00045 -0.00045 2.01636 A17 2.09936 0.00002 0.00000 -0.00041 -0.00041 2.09895 A18 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08069 A19 1.86425 -0.00001 0.00000 0.00015 0.00015 1.86440 A20 2.21954 0.00003 0.00000 -0.00118 -0.00118 2.21837 A21 1.90253 -0.00002 0.00000 -0.00036 -0.00036 1.90217 A22 1.54488 -0.00007 0.00000 0.00000 0.00000 1.54488 A23 1.86181 0.00011 0.00000 0.00304 0.00304 1.86485 A24 1.99491 -0.00001 0.00000 -0.00024 -0.00025 1.99466 A25 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87968 A26 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A27 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A28 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A31 2.15474 0.00002 0.00000 0.00109 0.00109 2.15583 A32 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A33 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A34 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A35 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90739 A36 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A37 1.84394 0.00003 0.00000 0.00039 0.00039 1.84434 A38 2.15477 0.00002 0.00000 0.00103 0.00102 2.15579 A39 2.09925 0.00001 0.00000 0.00011 0.00011 2.09937 A40 2.06776 -0.00002 0.00000 -0.00029 -0.00029 2.06747 A41 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A42 2.06772 -0.00002 0.00000 -0.00015 -0.00015 2.06757 A43 2.09927 0.00000 0.00000 0.00006 0.00006 2.09932 A44 2.09016 0.00002 0.00000 0.00028 0.00028 2.09045 A45 1.91989 0.00011 0.00000 0.00080 0.00080 1.92069 A46 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91618 A47 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A48 1.91911 -0.00013 0.00000 -0.00109 -0.00110 1.91801 A49 1.91913 -0.00013 0.00000 -0.00116 -0.00116 1.91797 A50 1.87363 0.00017 0.00000 0.00069 0.00068 1.87431 A51 1.06132 -0.00005 0.00000 -0.00404 -0.00403 1.05729 A52 1.82263 0.00011 0.00000 0.00105 0.00105 1.82368 A53 1.82265 0.00011 0.00000 0.00109 0.00109 1.82373 A54 1.86545 -0.00006 0.00000 0.00001 0.00001 1.86546 A55 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 D1 -1.13309 -0.00002 0.00000 0.00008 0.00008 -1.13301 D2 3.11341 0.00001 0.00000 0.00023 0.00023 3.11364 D3 0.98630 0.00000 0.00000 0.00003 0.00003 0.98634 D4 2.90604 -0.00002 0.00000 0.00127 0.00127 2.90731 D5 0.86935 0.00001 0.00000 0.00142 0.00142 0.87078 D6 -1.25776 0.00000 0.00000 0.00123 0.00123 -1.25652 D7 0.89963 0.00000 0.00000 0.00120 0.00120 0.90083 D8 -1.13705 0.00003 0.00000 0.00135 0.00135 -1.13570 D9 3.01903 0.00002 0.00000 0.00115 0.00116 3.02018 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 -1.76719 0.00010 0.00000 0.00042 0.00042 -1.76677 D12 2.00548 0.00011 0.00000 0.00346 0.00346 2.00894 D13 1.76754 -0.00010 0.00000 -0.00143 -0.00143 1.76611 D14 0.00034 0.00000 0.00000 -0.00102 -0.00102 -0.00068 D15 -2.51018 0.00001 0.00000 0.00202 0.00202 -2.50815 D16 -2.00555 -0.00011 0.00000 -0.00319 -0.00319 -2.00875 D17 2.51043 -0.00001 0.00000 -0.00278 -0.00278 2.50765 D18 -0.00009 0.00000 0.00000 0.00026 0.00026 0.00017 D19 -1.90744 -0.00008 0.00000 -0.00186 -0.00186 -1.90931 D20 0.09973 -0.00005 0.00000 -0.00071 -0.00071 0.09901 D21 2.69894 -0.00004 0.00000 -0.00255 -0.00255 2.69639 D22 -2.95490 0.00003 0.00000 -0.00017 -0.00017 -2.95507 D23 -0.95846 0.00006 0.00000 0.00046 0.00046 -0.95800 D24 1.22290 0.00005 0.00000 -0.00027 -0.00027 1.22263 D25 -1.16573 -0.00003 0.00000 0.00058 0.00058 -1.16515 D26 0.83071 0.00000 0.00000 0.00121 0.00121 0.83192 D27 3.01207 -0.00001 0.00000 0.00048 0.00048 3.01255 D28 1.53816 -0.00002 0.00000 -0.00086 -0.00086 1.53730 D29 -2.74859 0.00001 0.00000 -0.00023 -0.00023 -2.74882 D30 -0.56723 0.00000 0.00000 -0.00096 -0.00096 -0.56819 D31 -1.13890 0.00002 0.00000 0.00016 0.00016 -1.13874 D32 1.75900 0.00003 0.00000 0.00106 0.00106 1.76005 D33 0.59887 -0.00001 0.00000 0.00107 0.00107 0.59995 D34 -2.78642 0.00000 0.00000 0.00197 0.00197 -2.78445 D35 -2.99626 0.00000 0.00000 -0.00051 -0.00051 -2.99677 D36 -0.09836 0.00001 0.00000 0.00039 0.00039 -0.09798 D37 1.13308 0.00002 0.00000 -0.00016 -0.00016 1.13292 D38 -2.90604 0.00002 0.00000 -0.00138 -0.00138 -2.90742 D39 -0.89964 0.00000 0.00000 -0.00130 -0.00130 -0.90094 D40 -3.11341 -0.00001 0.00000 -0.00032 -0.00032 -3.11373 D41 -0.86934 -0.00001 0.00000 -0.00154 -0.00154 -0.87088 D42 1.13706 -0.00003 0.00000 -0.00146 -0.00146 1.13560 D43 -0.98633 0.00000 0.00000 -0.00007 -0.00007 -0.98641 D44 1.25773 0.00000 0.00000 -0.00129 -0.00129 1.25644 D45 -3.01905 -0.00002 0.00000 -0.00121 -0.00121 -3.02027 D46 -1.22290 -0.00005 0.00000 0.00035 0.00035 -1.22255 D47 2.95489 -0.00003 0.00000 0.00026 0.00026 2.95515 D48 0.95846 -0.00006 0.00000 -0.00039 -0.00039 0.95807 D49 -3.01194 0.00001 0.00000 -0.00066 -0.00066 -3.01259 D50 1.16586 0.00002 0.00000 -0.00074 -0.00074 1.16511 D51 -0.83057 -0.00001 0.00000 -0.00139 -0.00139 -0.83196 D52 0.56709 0.00000 0.00000 0.00163 0.00163 0.56872 D53 -1.53830 0.00002 0.00000 0.00154 0.00154 -1.53676 D54 2.74846 -0.00001 0.00000 0.00090 0.00089 2.74935 D55 -1.75901 -0.00003 0.00000 -0.00078 -0.00078 -1.75979 D56 1.13896 -0.00002 0.00000 -0.00014 -0.00014 1.13882 D57 2.78651 0.00000 0.00000 -0.00227 -0.00227 2.78424 D58 -0.59870 0.00001 0.00000 -0.00163 -0.00163 -0.60033 D59 0.09817 -0.00001 0.00000 0.00019 0.00019 0.09837 D60 2.99615 0.00000 0.00000 0.00083 0.00083 2.99698 D61 -0.09959 0.00005 0.00000 0.00030 0.00030 -0.09929 D62 1.90745 0.00008 0.00000 0.00188 0.00188 1.90934 D63 -2.69918 0.00005 0.00000 0.00328 0.00328 -2.69590 D64 1.77941 -0.00005 0.00000 -0.00514 -0.00514 1.77427 D65 -2.48433 -0.00004 0.00000 -0.00487 -0.00487 -2.48919 D66 -0.41229 -0.00004 0.00000 -0.00478 -0.00478 -0.41707 D67 0.00006 0.00000 0.00000 -0.00035 -0.00035 -0.00029 D68 2.08979 -0.00001 0.00000 -0.00056 -0.00056 2.08923 D69 -2.15934 0.00001 0.00000 -0.00039 -0.00039 -2.15973 D70 -2.08966 0.00001 0.00000 -0.00018 -0.00018 -2.08984 D71 0.00007 0.00000 0.00000 -0.00039 -0.00039 -0.00032 D72 2.03413 0.00002 0.00000 -0.00023 -0.00023 2.03390 D73 2.15945 -0.00001 0.00000 -0.00029 -0.00029 2.15916 D74 -2.03401 -0.00002 0.00000 -0.00050 -0.00050 -2.03451 D75 0.00005 0.00000 0.00000 -0.00033 -0.00033 -0.00028 D76 0.44627 0.00004 0.00000 0.00499 0.00499 0.45126 D77 -1.27611 -0.00002 0.00000 0.00498 0.00498 -1.27112 D78 -1.77948 0.00005 0.00000 0.00565 0.00565 -1.77382 D79 0.41222 0.00004 0.00000 0.00530 0.00530 0.41752 D80 2.48424 0.00004 0.00000 0.00543 0.00543 2.48967 D81 -0.44624 -0.00004 0.00000 -0.00522 -0.00522 -0.45146 D82 1.27612 0.00002 0.00000 -0.00528 -0.00529 1.27083 D83 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00017 D84 -2.89930 -0.00001 0.00000 -0.00059 -0.00059 -2.89989 D85 2.89918 0.00001 0.00000 0.00088 0.00088 2.90005 D86 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D87 -2.59172 -0.00001 0.00000 -0.00190 -0.00190 -2.59362 D88 2.59169 0.00001 0.00000 0.00198 0.00197 2.59367 D89 1.57959 0.00002 0.00000 -0.00221 -0.00221 1.57738 D90 0.47983 0.00003 0.00000 0.00166 0.00166 0.48149 D91 -0.47982 -0.00003 0.00000 -0.00169 -0.00169 -0.48151 D92 -1.57959 -0.00002 0.00000 0.00218 0.00218 -1.57741 D93 2.24094 0.00002 0.00000 0.00041 0.00041 2.24135 D94 -1.92791 0.00007 0.00000 0.00096 0.00096 -1.92695 D95 0.15945 -0.00006 0.00000 -0.00065 -0.00065 0.15881 D96 -2.24098 -0.00002 0.00000 -0.00028 -0.00028 -2.24127 D97 1.92784 -0.00007 0.00000 -0.00076 -0.00076 1.92708 D98 -0.15951 0.00006 0.00000 0.00080 0.00081 -0.15870 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009880 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.785340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740018 0.694163 -0.999215 2 6 0 1.176943 1.364556 0.115726 3 6 0 1.176006 -1.364725 0.116999 4 6 0 -0.740101 -0.695026 -0.998362 5 1 0 -0.460259 1.343696 -1.811843 6 1 0 -0.460921 -1.345418 -1.810525 7 6 0 0.728622 0.779809 1.439620 8 1 0 1.416931 1.142991 2.215424 9 1 0 -0.254601 1.184719 1.703252 10 6 0 0.728300 -0.778386 1.440431 11 1 0 1.416702 -1.141054 2.216384 12 1 0 -0.255011 -1.182604 1.704761 13 1 0 1.074048 -2.445004 0.023769 14 1 0 1.075450 2.444769 0.021256 15 6 0 2.118605 -0.704667 -0.656527 16 1 0 2.684113 -1.245636 -1.412801 17 6 0 2.118983 0.703123 -0.657233 18 1 0 2.684790 1.243017 -1.414056 19 6 0 -2.430296 0.000585 0.336083 20 1 0 -3.507352 0.000655 0.122617 21 1 0 -2.261521 0.001195 1.421693 22 8 0 -1.822964 -1.147680 -0.248191 23 8 0 -1.822594 1.148021 -0.249487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316735 0.000000 3 C 3.025905 2.729281 0.000000 4 C 1.389190 3.026240 2.316029 0.000000 5 H 1.077276 2.529108 3.705852 2.212793 0.000000 6 H 2.212693 3.706345 2.528883 1.077292 2.689114 7 C 2.848185 1.515130 2.559004 3.205627 3.507624 8 H 3.897151 2.124952 3.278731 4.284801 4.447810 9 H 2.789194 2.145204 3.326033 3.326841 3.524693 10 C 3.205657 2.558969 1.515159 2.847958 4.061181 11 H 4.284804 3.278465 2.124943 3.896837 5.091521 12 H 3.327007 3.326192 2.145219 2.789251 4.334839 13 H 3.767188 3.812058 1.089078 2.719984 4.480828 14 H 2.720644 1.089075 3.812023 3.767514 2.632683 15 C 3.200920 2.400997 1.386547 2.879087 3.490142 16 H 3.957089 3.379505 2.151478 3.492874 4.092793 17 C 2.879396 1.386505 2.400965 3.200867 2.897576 18 H 3.493229 2.151419 3.379479 3.957106 3.171704 19 C 2.262987 3.862790 3.862316 2.263047 3.209140 20 H 3.065549 4.878820 4.878333 3.065656 3.851061 21 H 2.942103 3.922669 3.922314 2.942127 3.937335 22 O 2.264772 3.929784 3.028909 1.392927 3.241747 23 O 1.392856 3.029437 3.929351 2.264824 2.082115 6 7 8 9 10 6 H 0.000000 7 C 4.061409 0.000000 8 H 5.091834 1.098882 0.000000 9 H 4.334834 1.095528 1.748737 0.000000 10 C 3.507775 1.558195 2.183236 2.211097 0.000000 11 H 4.447834 2.183239 2.284046 2.909601 1.098876 12 H 3.525074 2.211086 2.909392 2.367323 1.095520 13 H 2.632462 3.538838 4.218368 4.214363 2.214518 14 H 4.481224 2.214529 2.574026 2.487141 3.538827 15 C 2.897624 2.920540 3.486301 3.843234 2.517065 16 H 3.171653 4.007827 4.524965 4.924677 3.490624 17 C 3.490344 2.517097 2.989736 3.381970 2.920456 18 H 4.093004 3.490648 3.845854 4.284976 4.007745 19 C 3.209063 3.435659 4.431498 2.829306 3.435566 20 H 3.850933 4.503893 5.471136 3.805365 4.503808 21 H 3.937354 3.089905 3.932520 2.346855 3.089842 22 O 2.082102 3.615869 4.670492 3.421692 3.081683 23 O 3.241639 3.081780 4.070668 2.504624 3.615789 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.573958 2.487124 0.000000 14 H 4.218195 4.214517 4.889774 0.000000 15 C 2.989435 3.382035 2.140718 3.386224 0.000000 16 H 3.845550 4.285046 2.468709 4.273570 1.088300 17 C 3.485952 3.843284 3.386201 2.140710 1.407790 18 H 4.524593 4.924743 4.273562 2.468664 2.165154 19 C 4.431509 2.829325 4.284726 4.285255 4.709051 20 H 5.471167 3.805391 5.194251 5.194808 5.723280 21 H 3.932632 2.346825 4.366246 4.366652 4.899259 22 O 4.070579 2.504739 3.185858 4.623753 3.987350 23 O 4.670485 3.421727 4.623314 3.186458 4.373921 16 17 18 19 20 16 H 0.000000 17 C 2.165160 0.000000 18 H 2.488654 1.088304 0.000000 19 C 5.546967 4.709159 5.547137 0.000000 20 H 6.499614 5.723396 6.499803 1.098005 0.000000 21 H 5.835086 4.899331 5.835202 1.098651 1.799915 22 O 4.656141 4.373983 5.233977 1.424339 2.072036 23 O 5.233861 3.987508 4.656367 1.424360 2.072032 21 22 23 21 H 0.000000 22 O 2.073826 0.000000 23 O 2.073814 2.295701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758543 -0.694351 -0.972029 2 6 0 -1.194585 -1.364653 0.078326 3 6 0 -1.193982 1.364628 0.078854 4 6 0 0.758448 0.694839 -0.971569 5 1 0 0.506205 -1.344144 -1.793380 6 1 0 0.506535 1.344970 -1.792804 7 6 0 -0.790882 -0.779483 1.416316 8 1 0 -1.504729 -1.142528 2.168754 9 1 0 0.183011 -1.184205 1.712819 10 6 0 -0.790754 0.778712 1.416694 11 1 0 -1.504777 1.141518 2.169072 12 1 0 0.183118 1.183118 1.713668 13 1 0 -1.089077 2.444893 -0.011218 14 1 0 -1.089872 -2.444881 -0.012388 15 6 0 -2.110097 0.704244 -0.725595 16 1 0 -2.650037 1.244934 -1.500524 17 6 0 -2.110300 -0.703547 -0.725913 18 1 0 -2.650405 -1.243719 -1.501094 19 6 0 2.403114 -0.000202 0.418890 20 1 0 3.486710 -0.000206 0.241587 21 1 0 2.198102 -0.000527 1.498243 22 8 0 1.815552 1.147829 -0.185708 23 8 0 1.815471 -1.147872 -0.186364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100626 1.0129578 0.9488545 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 650.5603092174 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 0.000343 0.000037 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) = -500.488668680 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000040050 -0.000130495 -0.000029356 2 6 0.000094087 -0.000007893 0.000021212 3 6 0.000115235 0.000012420 0.000025686 4 6 -0.000069711 0.000133126 -0.000039900 5 1 0.000020016 0.000017918 0.000028768 6 1 0.000026644 -0.000017596 0.000034795 7 6 -0.000006002 0.000001510 -0.000032092 8 1 0.000011619 0.000000099 -0.000006571 9 1 0.000005098 -0.000010632 0.000045584 10 6 -0.000006816 -0.000002854 -0.000039108 11 1 0.000012481 -0.000000566 -0.000006265 12 1 0.000002237 0.000010289 0.000048019 13 1 -0.000031047 0.000006291 -0.000015451 14 1 -0.000025614 -0.000005333 -0.000012637 15 6 -0.000041539 -0.000054351 0.000007469 16 1 0.000004708 -0.000004737 0.000007809 17 6 -0.000025468 0.000052024 0.000001990 18 1 0.000005209 0.000004142 0.000008483 19 6 -0.000095505 -0.000001161 -0.000003742 20 1 0.000003209 -0.000001120 -0.000014725 21 1 0.000016392 -0.000000114 0.000010611 22 8 0.000014868 -0.000070409 -0.000018896 23 8 0.000009951 0.000069441 -0.000021682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133126 RMS 0.000039862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050460 RMS 0.000012995 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 --- -0.04018 0.00054 0.00103 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11184 Eigenvalues --- 0.11771 0.12149 0.12714 0.15476 0.16192 Eigenvalues --- 0.16905 0.18893 0.23027 0.23903 0.25516 Eigenvalues --- 0.26020 0.27566 0.28222 0.29801 0.30385 Eigenvalues --- 0.30981 0.32061 0.33287 0.33981 0.35161 Eigenvalues --- 0.35182 0.36041 0.36144 0.38802 0.38925 Eigenvalues --- 0.40719 0.40982 0.43202 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 -0.56919 -0.56402 0.17057 -0.16809 -0.14713 D63 R2 D13 D11 D33 1 0.14480 0.13201 0.11947 -0.11612 0.10552 RFO step: Lambda0=2.306237504D-07 Lambda=-1.08353316D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133135 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37799 0.00004 0.00000 -0.00516 -0.00516 4.37284 R2 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R3 2.03576 -0.00001 0.00000 0.00006 0.00006 2.03582 R4 2.63212 0.00002 0.00000 0.00042 0.00042 2.63254 R5 2.86318 -0.00001 0.00000 0.00010 0.00010 2.86328 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.62012 -0.00004 0.00000 0.00039 0.00039 2.62051 R8 4.37666 0.00005 0.00000 0.00187 0.00187 4.37853 R9 2.86323 -0.00001 0.00000 -0.00021 -0.00021 2.86302 R10 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R11 2.62019 -0.00005 0.00000 -0.00004 -0.00004 2.62015 R12 2.03579 -0.00001 0.00000 -0.00011 -0.00011 2.03568 R13 2.63225 0.00002 0.00000 -0.00033 -0.00033 2.63192 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 R15 2.07025 0.00002 0.00000 -0.00001 -0.00001 2.07024 R16 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R17 4.43491 0.00002 0.00000 0.00949 0.00949 4.44440 R18 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R19 2.07023 0.00002 0.00000 0.00007 0.00007 2.07030 R20 4.43486 0.00001 0.00000 0.00927 0.00927 4.44413 R21 2.05659 0.00000 0.00000 0.00002 0.00002 2.05660 R22 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R23 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R24 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R25 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 R26 2.69161 0.00003 0.00000 0.00046 0.00046 2.69207 R27 2.69165 0.00004 0.00000 0.00022 0.00022 2.69187 A1 1.86411 0.00000 0.00000 0.00084 0.00084 1.86495 A2 1.54447 -0.00002 0.00000 0.00064 0.00064 1.54511 A3 1.86480 0.00000 0.00000 0.00091 0.00091 1.86570 A4 2.21858 0.00001 0.00000 -0.00062 -0.00062 2.21796 A5 1.90231 0.00002 0.00000 -0.00028 -0.00028 1.90203 A6 1.99480 -0.00002 0.00000 -0.00056 -0.00057 1.99423 A7 1.63484 0.00000 0.00000 0.00170 0.00170 1.63653 A8 1.73976 -0.00001 0.00000 -0.00046 -0.00046 1.73930 A9 1.72729 0.00000 0.00000 0.00064 0.00064 1.72793 A10 2.01642 0.00000 0.00000 -0.00014 -0.00014 2.01628 A11 2.09908 0.00000 0.00000 -0.00071 -0.00071 2.09837 A12 2.08074 0.00000 0.00000 0.00001 0.00001 2.08075 A13 1.63513 0.00000 0.00000 0.00014 0.00014 1.63527 A14 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A15 1.72755 0.00000 0.00000 -0.00076 -0.00076 1.72679 A16 2.01636 0.00000 0.00000 0.00020 0.00020 2.01655 A17 2.09895 0.00000 0.00000 0.00003 0.00003 2.09898 A18 2.08069 0.00000 0.00000 0.00027 0.00027 2.08096 A19 1.86440 0.00000 0.00000 -0.00073 -0.00073 1.86368 A20 2.21837 0.00001 0.00000 0.00055 0.00055 2.21892 A21 1.90217 0.00002 0.00000 0.00048 0.00047 1.90264 A22 1.54488 -0.00002 0.00000 -0.00166 -0.00166 1.54322 A23 1.86485 0.00000 0.00000 0.00053 0.00053 1.86538 A24 1.99466 -0.00002 0.00000 0.00018 0.00018 1.99484 A25 1.87968 -0.00001 0.00000 -0.00039 -0.00039 1.87928 A26 1.91048 0.00001 0.00000 0.00064 0.00065 1.91113 A27 1.96758 0.00000 0.00000 -0.00001 -0.00001 1.96757 A28 1.84431 0.00000 0.00000 0.00001 0.00001 1.84432 A29 1.90738 0.00000 0.00000 -0.00008 -0.00008 1.90730 A30 1.94904 -0.00001 0.00000 -0.00018 -0.00018 1.94886 A31 2.15583 0.00001 0.00000 -0.00010 -0.00010 2.15573 A32 1.96759 0.00000 0.00000 -0.00010 -0.00010 1.96749 A33 1.87964 -0.00001 0.00000 -0.00013 -0.00013 1.87951 A34 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A35 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A36 1.94904 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A37 1.84434 0.00000 0.00000 -0.00016 -0.00016 1.84418 A38 2.15579 0.00001 0.00000 0.00033 0.00033 2.15612 A39 2.09937 0.00000 0.00000 -0.00007 -0.00007 2.09929 A40 2.06747 0.00000 0.00000 0.00014 0.00014 2.06762 A41 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A42 2.06757 -0.00001 0.00000 -0.00037 -0.00037 2.06719 A43 2.09932 0.00000 0.00000 0.00016 0.00016 2.09948 A44 2.09045 0.00001 0.00000 0.00012 0.00012 2.09057 A45 1.92069 0.00002 0.00000 0.00020 0.00020 1.92089 A46 1.91618 0.00000 0.00000 -0.00011 -0.00011 1.91607 A47 1.91615 0.00000 0.00000 0.00007 0.00007 1.91623 A48 1.91801 -0.00001 0.00000 -0.00021 -0.00021 1.91780 A49 1.91797 -0.00001 0.00000 0.00002 0.00002 1.91799 A50 1.87431 0.00000 0.00000 0.00002 0.00002 1.87432 A51 1.05729 -0.00001 0.00000 -0.00264 -0.00264 1.05466 A52 1.82368 0.00001 0.00000 -0.00016 -0.00016 1.82352 A53 1.82373 0.00001 0.00000 -0.00052 -0.00052 1.82322 A54 1.86546 -0.00002 0.00000 -0.00005 -0.00005 1.86541 A55 1.86544 -0.00001 0.00000 0.00009 0.00009 1.86553 D1 -1.13301 0.00000 0.00000 0.00053 0.00053 -1.13248 D2 3.11364 0.00000 0.00000 0.00037 0.00037 3.11400 D3 0.98634 0.00000 0.00000 0.00029 0.00029 0.98663 D4 2.90731 0.00000 0.00000 0.00078 0.00078 2.90809 D5 0.87078 -0.00001 0.00000 0.00062 0.00062 0.87139 D6 -1.25652 0.00000 0.00000 0.00054 0.00054 -1.25598 D7 0.90083 0.00002 0.00000 0.00106 0.00107 0.90190 D8 -1.13570 0.00002 0.00000 0.00090 0.00090 -1.13480 D9 3.02018 0.00002 0.00000 0.00083 0.00083 3.02101 D10 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D11 -1.76677 0.00002 0.00000 0.00249 0.00249 -1.76428 D12 2.00894 0.00000 0.00000 0.00039 0.00039 2.00933 D13 1.76611 -0.00002 0.00000 0.00119 0.00119 1.76731 D14 -0.00068 0.00000 0.00000 0.00376 0.00376 0.00309 D15 -2.50815 -0.00001 0.00000 0.00167 0.00167 -2.50649 D16 -2.00875 -0.00001 0.00000 -0.00144 -0.00144 -2.01019 D17 2.50765 0.00002 0.00000 0.00113 0.00113 2.50878 D18 0.00017 0.00000 0.00000 -0.00097 -0.00097 -0.00079 D19 -1.90931 -0.00001 0.00000 -0.00137 -0.00137 -1.91068 D20 0.09901 0.00000 0.00000 -0.00006 -0.00006 0.09896 D21 2.69639 0.00002 0.00000 -0.00236 -0.00236 2.69403 D22 -2.95507 0.00000 0.00000 -0.00114 -0.00114 -2.95621 D23 -0.95800 0.00000 0.00000 -0.00101 -0.00101 -0.95901 D24 1.22263 0.00000 0.00000 -0.00077 -0.00077 1.22186 D25 -1.16515 -0.00001 0.00000 -0.00083 -0.00083 -1.16598 D26 0.83192 -0.00001 0.00000 -0.00070 -0.00070 0.83122 D27 3.01255 -0.00001 0.00000 -0.00045 -0.00045 3.01210 D28 1.53730 0.00000 0.00000 -0.00280 -0.00280 1.53450 D29 -2.74882 0.00000 0.00000 -0.00267 -0.00266 -2.75149 D30 -0.56819 0.00000 0.00000 -0.00242 -0.00242 -0.57061 D31 -1.13874 0.00000 0.00000 -0.00020 -0.00020 -1.13893 D32 1.76005 0.00000 0.00000 -0.00060 -0.00060 1.75945 D33 0.59995 0.00000 0.00000 0.00203 0.00203 0.60198 D34 -2.78445 0.00000 0.00000 0.00162 0.00162 -2.78283 D35 -2.99677 0.00001 0.00000 -0.00005 -0.00005 -2.99682 D36 -0.09798 0.00001 0.00000 -0.00046 -0.00046 -0.09844 D37 1.13292 0.00000 0.00000 -0.00004 -0.00004 1.13288 D38 -2.90742 0.00001 0.00000 -0.00021 -0.00021 -2.90762 D39 -0.90094 -0.00002 0.00000 -0.00049 -0.00049 -0.90143 D40 -3.11373 0.00000 0.00000 0.00011 0.00011 -3.11362 D41 -0.87088 0.00001 0.00000 -0.00005 -0.00005 -0.87093 D42 1.13560 -0.00002 0.00000 -0.00034 -0.00034 1.13526 D43 -0.98641 0.00000 0.00000 0.00003 0.00003 -0.98638 D44 1.25644 0.00000 0.00000 -0.00014 -0.00014 1.25630 D45 -3.02027 -0.00002 0.00000 -0.00042 -0.00042 -3.02069 D46 -1.22255 0.00000 0.00000 0.00020 0.00020 -1.22236 D47 2.95515 0.00000 0.00000 0.00051 0.00051 2.95566 D48 0.95807 0.00000 0.00000 0.00044 0.00044 0.95851 D49 -3.01259 0.00001 0.00000 0.00066 0.00066 -3.01193 D50 1.16511 0.00001 0.00000 0.00097 0.00097 1.16608 D51 -0.83196 0.00001 0.00000 0.00090 0.00090 -0.83106 D52 0.56872 0.00000 0.00000 -0.00060 -0.00060 0.56812 D53 -1.53676 0.00000 0.00000 -0.00029 -0.00029 -1.53705 D54 2.74935 0.00000 0.00000 -0.00036 -0.00036 2.74899 D55 -1.75979 0.00000 0.00000 -0.00072 -0.00072 -1.76051 D56 1.13882 0.00000 0.00000 -0.00016 -0.00016 1.13866 D57 2.78424 0.00000 0.00000 -0.00042 -0.00042 2.78382 D58 -0.60033 0.00000 0.00000 0.00013 0.00013 -0.60020 D59 0.09837 -0.00001 0.00000 -0.00171 -0.00171 0.09666 D60 2.99698 -0.00001 0.00000 -0.00115 -0.00115 2.99583 D61 -0.09929 0.00000 0.00000 0.00160 0.00160 -0.09769 D62 1.90934 0.00001 0.00000 0.00126 0.00126 1.91060 D63 -2.69590 -0.00002 0.00000 -0.00033 -0.00033 -2.69624 D64 1.77427 -0.00001 0.00000 -0.00466 -0.00466 1.76960 D65 -2.48919 -0.00001 0.00000 -0.00481 -0.00480 -2.49400 D66 -0.41707 -0.00001 0.00000 -0.00500 -0.00500 -0.42207 D67 -0.00029 0.00000 0.00000 0.00163 0.00163 0.00134 D68 2.08923 -0.00001 0.00000 0.00132 0.00131 2.09055 D69 -2.15973 -0.00001 0.00000 0.00096 0.00096 -2.15877 D70 -2.08984 0.00001 0.00000 0.00219 0.00219 -2.08765 D71 -0.00032 0.00000 0.00000 0.00187 0.00187 0.00155 D72 2.03390 0.00000 0.00000 0.00152 0.00152 2.03542 D73 2.15916 0.00001 0.00000 0.00233 0.00233 2.16149 D74 -2.03451 0.00000 0.00000 0.00202 0.00202 -2.03248 D75 -0.00028 0.00000 0.00000 0.00167 0.00167 0.00138 D76 0.45126 0.00001 0.00000 0.00429 0.00429 0.45555 D77 -1.27112 0.00001 0.00000 0.00527 0.00527 -1.26585 D78 -1.77382 0.00001 0.00000 0.00221 0.00221 -1.77161 D79 0.41752 0.00001 0.00000 0.00246 0.00246 0.41998 D80 2.48967 0.00001 0.00000 0.00213 0.00213 2.49180 D81 -0.45146 -0.00001 0.00000 -0.00317 -0.00317 -0.45462 D82 1.27083 -0.00001 0.00000 -0.00354 -0.00353 1.26730 D83 0.00017 0.00000 0.00000 -0.00094 -0.00094 -0.00077 D84 -2.89989 0.00000 0.00000 -0.00054 -0.00054 -2.90043 D85 2.90005 0.00000 0.00000 -0.00040 -0.00040 2.89965 D86 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D87 -2.59362 0.00000 0.00000 -0.00158 -0.00158 -2.59521 D88 2.59367 0.00000 0.00000 0.00128 0.00128 2.59495 D89 1.57738 -0.00001 0.00000 -0.00144 -0.00144 1.57594 D90 0.48149 -0.00001 0.00000 0.00142 0.00142 0.48291 D91 -0.48151 0.00001 0.00000 -0.00135 -0.00134 -0.48286 D92 -1.57741 0.00001 0.00000 0.00152 0.00151 -1.57589 D93 2.24135 0.00000 0.00000 -0.00160 -0.00159 2.23976 D94 -1.92695 0.00002 0.00000 -0.00155 -0.00155 -1.92850 D95 0.15881 -0.00001 0.00000 -0.00163 -0.00163 0.15718 D96 -2.24127 0.00000 0.00000 0.00112 0.00112 -2.24014 D97 1.92708 -0.00002 0.00000 0.00081 0.00081 1.92789 D98 -0.15870 0.00000 0.00000 0.00104 0.00104 -0.15766 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007212 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-4.264532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739280 0.694497 -0.998236 2 6 0 1.175519 1.364093 0.115229 3 6 0 1.176637 -1.364964 0.117555 4 6 0 -0.740390 -0.694716 -0.997949 5 1 0 -0.460000 1.343640 -1.811384 6 1 0 -0.459867 -1.345425 -1.809317 7 6 0 0.729813 0.779468 1.440119 8 1 0 1.420131 1.142612 2.214150 9 1 0 -0.252748 1.184239 1.706393 10 6 0 0.729452 -0.778689 1.441062 11 1 0 1.418424 -1.141186 2.216630 12 1 0 -0.253679 -1.182738 1.706470 13 1 0 1.074136 -2.445142 0.023917 14 1 0 1.073402 2.444253 0.020835 15 6 0 2.118400 -0.704572 -0.656666 16 1 0 2.683966 -1.245542 -1.412908 17 6 0 2.118309 0.703186 -0.657637 18 1 0 2.683779 1.243238 -1.414579 19 6 0 -2.431976 0.001078 0.334665 20 1 0 -3.508565 0.001259 0.118859 21 1 0 -2.265337 0.001391 1.420607 22 8 0 -1.823514 -1.147442 -0.248519 23 8 0 -1.822757 1.148557 -0.249519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314005 0.000000 3 C 3.026070 2.729058 0.000000 4 C 1.389213 3.024660 2.317018 0.000000 5 H 1.077309 2.527287 3.706200 2.212508 0.000000 6 H 2.212962 3.704032 2.528114 1.077234 2.689065 7 C 2.847987 1.515181 2.558792 3.206071 3.508022 8 H 3.896574 2.124702 3.277642 4.284998 4.447497 9 H 2.791341 2.145716 3.326557 3.328924 3.527481 10 C 3.205873 2.558969 1.515046 2.848906 4.061709 11 H 4.284948 3.278919 2.124771 3.897862 5.091928 12 H 3.327951 3.325809 2.145614 2.790867 4.335949 13 H 3.767041 3.811678 1.089064 2.720424 4.480710 14 H 2.717714 1.089075 3.811842 3.765752 2.630531 15 C 3.200062 2.400879 1.386526 2.879106 3.489512 16 H 3.956553 3.379468 2.151423 3.493110 4.092330 17 C 2.877828 1.386712 2.401023 3.200329 2.896375 18 H 3.491675 2.151690 3.379590 3.956537 3.170313 19 C 2.263333 3.862639 3.864621 2.263063 3.208846 20 H 3.065521 4.878316 4.880336 3.065033 3.849879 21 H 2.942796 3.924342 3.925819 2.942693 3.937847 22 O 2.265034 3.928654 3.030219 1.392754 3.241483 23 O 1.393080 3.028061 3.930508 2.264800 2.081967 6 7 8 9 10 6 H 0.000000 7 C 4.060707 0.000000 8 H 5.090482 1.098880 0.000000 9 H 4.336164 1.095521 1.748735 0.000000 10 C 3.507226 1.558157 2.183140 2.210928 0.000000 11 H 4.447239 2.183133 2.283801 2.908739 1.098905 12 H 3.525584 2.210984 2.909747 2.366977 1.095556 13 H 2.631214 3.538686 4.217679 4.214707 2.214537 14 H 4.479065 2.214482 2.573931 2.487452 3.538743 15 C 2.895989 2.920113 3.484430 3.843697 2.516969 16 H 3.170300 4.007386 4.522842 4.925258 3.490447 17 C 3.488576 2.516807 2.987927 3.382597 2.920516 18 H 4.091394 3.490325 3.843775 4.285691 4.007776 19 C 3.209197 3.438725 4.435571 2.833821 3.439008 20 H 3.850452 4.507236 5.475854 3.810518 4.507474 21 H 3.937772 3.094626 3.938880 2.351876 3.094787 22 O 2.082024 3.617176 4.672293 3.424285 3.083553 23 O 3.241972 3.083297 4.072594 2.508345 3.617473 11 12 13 14 15 11 H 0.000000 12 H 1.748690 0.000000 13 H 2.574262 2.487517 0.000000 14 H 4.218522 4.213973 4.889396 0.000000 15 C 2.989386 3.382280 2.140856 3.386167 0.000000 16 H 3.845260 4.285350 2.468817 4.273654 1.088308 17 C 3.486109 3.843441 3.386264 2.140903 1.407759 18 H 4.524631 4.924933 4.273683 2.469041 2.165191 19 C 4.435328 2.833416 4.286418 4.284305 4.710266 20 H 5.475494 3.810071 5.195674 5.193481 5.723842 21 H 3.938176 2.351733 4.369021 4.367393 4.902102 22 O 4.072733 2.507511 3.186631 4.622223 3.987657 23 O 4.672266 3.423863 4.624006 3.184282 4.374080 16 17 18 19 20 16 H 0.000000 17 C 2.165166 0.000000 18 H 2.488780 1.088290 0.000000 19 C 5.548057 4.709852 5.547411 0.000000 20 H 6.499866 5.723404 6.499159 1.098005 0.000000 21 H 5.837744 4.901833 5.837313 1.098653 1.800045 22 O 4.656480 4.373805 5.233617 1.424580 2.072167 23 O 5.234094 3.987093 4.655663 1.424475 2.072183 21 22 23 21 H 0.000000 22 O 2.073887 0.000000 23 O 2.073931 2.296000 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 0.758317 -0.695662 -0.969841 2 6 0 -1.192760 -1.364467 0.079263 3 6 0 -1.195267 1.364589 0.077049 4 6 0 0.758749 0.693550 -0.971807 5 1 0 0.507039 -1.346281 -1.790906 6 1 0 0.505543 1.342783 -1.793280 7 6 0 -0.792446 -0.777442 1.417517 8 1 0 -1.508400 -1.139692 2.168331 9 1 0 0.180731 -1.181251 1.717570 10 6 0 -0.792866 0.780715 1.415902 11 1 0 -1.507875 1.144108 2.167101 12 1 0 0.180521 1.185723 1.713776 13 1 0 -1.090174 2.444668 -0.014847 14 1 0 -1.086987 -2.444724 -0.009839 15 6 0 -2.109961 0.702430 -0.727522 16 1 0 -2.649860 1.241862 -1.503368 17 6 0 -2.109161 -0.705327 -0.726167 18 1 0 -2.648420 -1.246917 -1.500928 19 6 0 2.404582 0.000838 0.418458 20 1 0 3.487860 0.000882 0.239224 21 1 0 2.201273 0.002209 1.498134 22 8 0 1.815662 1.148079 -0.186885 23 8 0 1.816042 -1.147919 -0.184124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100595 1.0126721 0.9486055 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 650.5195816252 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000697 0.000195 -0.000163 Ang= 0.08 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) = -500.488668844 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000068621 0.000023443 -0.000009653 2 6 0.000036998 -0.000021162 0.000012210 3 6 -0.000058019 -0.000003660 -0.000012779 4 6 0.000070604 -0.000034031 0.000037045 5 1 0.000014804 0.000003002 0.000013980 6 1 -0.000019020 -0.000002952 -0.000015571 7 6 0.000005493 0.000009170 -0.000003438 8 1 -0.000002604 -0.000000862 0.000002753 9 1 -0.000017495 0.000006972 -0.000006195 10 6 0.000007772 -0.000002215 0.000027158 11 1 -0.000004484 0.000002790 -0.000000267 12 1 -0.000003544 -0.000004868 -0.000015071 13 1 0.000015259 -0.000002658 0.000003579 14 1 -0.000010992 -0.000002193 -0.000012347 15 6 0.000040747 0.000017349 -0.000013463 16 1 0.000001473 0.000002188 0.000000843 17 6 -0.000037446 -0.000005504 0.000005165 18 1 -0.000001823 0.000000482 -0.000002809 19 6 0.000045479 0.000004770 -0.000039586 20 1 0.000000877 0.000005157 -0.000004027 21 1 0.000012422 -0.000000118 -0.000000870 22 8 -0.000028543 0.000055217 0.000011288 23 8 0.000000661 -0.000050318 0.000022053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070604 RMS 0.000022860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048635 RMS 0.000007796 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 --- -0.03922 0.00065 0.00120 0.00212 0.00370 Eigenvalues --- 0.00511 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01979 0.02292 0.02353 0.02511 Eigenvalues --- 0.02900 0.03108 0.03312 0.03322 0.03726 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12715 0.15478 0.16201 Eigenvalues --- 0.16906 0.18894 0.23011 0.23904 0.25519 Eigenvalues --- 0.26019 0.27564 0.28223 0.29803 0.30385 Eigenvalues --- 0.30981 0.32063 0.33288 0.33980 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40724 0.40982 0.43203 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56966 0.56035 -0.17346 0.16976 0.15007 D63 R2 D13 D11 D33 1 -0.14650 -0.13146 -0.11830 0.11371 -0.10701 RFO step: Lambda0=9.192748764D-09 Lambda=-4.65764250D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077850 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37284 -0.00001 0.00000 0.00562 0.00562 4.37846 R2 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R3 2.03582 -0.00001 0.00000 -0.00014 -0.00014 2.03567 R4 2.63254 -0.00002 0.00000 -0.00065 -0.00065 2.63189 R5 2.86328 -0.00001 0.00000 -0.00025 -0.00025 2.86302 R6 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.62051 -0.00002 0.00000 -0.00037 -0.00037 2.62013 R8 4.37853 -0.00002 0.00000 -0.00552 -0.00552 4.37301 R9 2.86302 0.00001 0.00000 0.00026 0.00026 2.86328 R10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R11 2.62015 0.00003 0.00000 0.00034 0.00034 2.62050 R12 2.03568 0.00001 0.00000 0.00014 0.00014 2.03582 R13 2.63192 -0.00001 0.00000 0.00059 0.00059 2.63251 R14 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R15 2.07024 0.00000 0.00000 0.00009 0.00009 2.07032 R16 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R17 4.44440 -0.00001 0.00000 0.00118 0.00118 4.44558 R18 2.07663 0.00000 0.00000 -0.00005 -0.00005 2.07658 R19 2.07030 0.00000 0.00000 -0.00005 -0.00005 2.07025 R20 4.44413 0.00000 0.00000 0.00130 0.00130 4.44543 R21 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R22 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R23 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R24 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R25 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 R26 2.69207 -0.00004 0.00000 -0.00030 -0.00031 2.69176 R27 2.69187 -0.00005 0.00000 0.00008 0.00008 2.69195 A1 1.86495 -0.00001 0.00000 -0.00127 -0.00127 1.86367 A2 1.54511 -0.00001 0.00000 -0.00198 -0.00197 1.54314 A3 1.86570 0.00000 0.00000 -0.00034 -0.00034 1.86536 A4 2.21796 0.00000 0.00000 0.00103 0.00102 2.21898 A5 1.90203 0.00000 0.00000 0.00061 0.00061 1.90264 A6 1.99423 0.00000 0.00000 0.00063 0.00062 1.99485 A7 1.63653 0.00000 0.00000 -0.00119 -0.00118 1.63535 A8 1.73930 -0.00001 0.00000 -0.00017 -0.00017 1.73912 A9 1.72793 0.00000 0.00000 -0.00117 -0.00117 1.72677 A10 2.01628 0.00000 0.00000 0.00030 0.00030 2.01658 A11 2.09837 0.00001 0.00000 0.00063 0.00063 2.09900 A12 2.08075 0.00000 0.00000 0.00020 0.00020 2.08095 A13 1.63527 0.00000 0.00000 0.00120 0.00120 1.63647 A14 1.73924 0.00001 0.00000 0.00004 0.00004 1.73928 A15 1.72679 0.00000 0.00000 0.00109 0.00109 1.72788 A16 2.01655 0.00000 0.00000 -0.00025 -0.00025 2.01630 A17 2.09898 0.00000 0.00000 -0.00054 -0.00054 2.09844 A18 2.08096 0.00000 0.00000 -0.00024 -0.00024 2.08072 A19 1.86368 0.00000 0.00000 0.00126 0.00126 1.86493 A20 2.21892 0.00000 0.00000 -0.00088 -0.00088 2.21804 A21 1.90264 -0.00002 0.00000 -0.00065 -0.00065 1.90200 A22 1.54322 0.00000 0.00000 0.00181 0.00181 1.54503 A23 1.86538 0.00001 0.00000 0.00034 0.00034 1.86572 A24 1.99484 0.00001 0.00000 -0.00061 -0.00061 1.99424 A25 1.87928 0.00000 0.00000 0.00020 0.00020 1.87949 A26 1.91113 0.00000 0.00000 0.00003 0.00003 1.91116 A27 1.96757 0.00000 0.00000 -0.00008 -0.00008 1.96749 A28 1.84432 0.00000 0.00000 -0.00014 -0.00014 1.84417 A29 1.90730 0.00000 0.00000 -0.00005 -0.00005 1.90725 A30 1.94886 0.00000 0.00000 0.00004 0.00004 1.94890 A31 2.15573 -0.00001 0.00000 0.00038 0.00038 2.15611 A32 1.96749 0.00000 0.00000 0.00006 0.00006 1.96755 A33 1.87951 0.00000 0.00000 -0.00019 -0.00019 1.87932 A34 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A35 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A36 1.94890 0.00000 0.00000 -0.00003 -0.00003 1.94888 A37 1.84418 0.00000 0.00000 0.00013 0.00013 1.84431 A38 2.15612 -0.00001 0.00000 -0.00019 -0.00019 2.15593 A39 2.09929 0.00001 0.00000 0.00018 0.00018 2.09948 A40 2.06762 -0.00001 0.00000 -0.00042 -0.00042 2.06719 A41 2.09051 0.00001 0.00000 0.00007 0.00007 2.09057 A42 2.06719 0.00001 0.00000 0.00042 0.00042 2.06761 A43 2.09948 -0.00001 0.00000 -0.00018 -0.00018 2.09930 A44 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A45 1.92089 0.00000 0.00000 -0.00001 -0.00001 1.92088 A46 1.91607 0.00000 0.00000 0.00015 0.00015 1.91623 A47 1.91623 -0.00001 0.00000 -0.00015 -0.00015 1.91607 A48 1.91780 0.00000 0.00000 0.00018 0.00018 1.91798 A49 1.91799 0.00000 0.00000 -0.00021 -0.00021 1.91778 A50 1.87432 0.00001 0.00000 0.00004 0.00004 1.87437 A51 1.05466 0.00001 0.00000 -0.00031 -0.00031 1.05435 A52 1.82352 0.00000 0.00000 -0.00053 -0.00053 1.82300 A53 1.82322 0.00000 0.00000 -0.00005 -0.00005 1.82316 A54 1.86541 0.00001 0.00000 0.00016 0.00016 1.86557 A55 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86545 D1 -1.13248 -0.00001 0.00000 -0.00037 -0.00037 -1.13285 D2 3.11400 0.00000 0.00000 -0.00038 -0.00038 3.11362 D3 0.98663 0.00000 0.00000 -0.00020 -0.00020 0.98644 D4 2.90809 -0.00001 0.00000 -0.00048 -0.00048 2.90761 D5 0.87139 0.00000 0.00000 -0.00049 -0.00049 0.87090 D6 -1.25598 0.00000 0.00000 -0.00030 -0.00030 -1.25628 D7 0.90190 -0.00001 0.00000 -0.00046 -0.00046 0.90144 D8 -1.13480 0.00000 0.00000 -0.00047 -0.00047 -1.13527 D9 3.02101 0.00000 0.00000 -0.00028 -0.00028 3.02073 D10 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D11 -1.76428 -0.00001 0.00000 -0.00295 -0.00295 -1.76724 D12 2.00933 0.00001 0.00000 0.00084 0.00084 2.01017 D13 1.76731 -0.00001 0.00000 -0.00312 -0.00312 1.76419 D14 0.00309 -0.00002 0.00000 -0.00618 -0.00618 -0.00309 D15 -2.50649 0.00000 0.00000 -0.00239 -0.00239 -2.50887 D16 -2.01019 0.00000 0.00000 0.00086 0.00086 -2.00932 D17 2.50878 -0.00001 0.00000 -0.00219 -0.00219 2.50658 D18 -0.00079 0.00001 0.00000 0.00160 0.00160 0.00080 D19 -1.91068 0.00000 0.00000 -0.00020 -0.00020 -1.91088 D20 0.09896 -0.00001 0.00000 -0.00157 -0.00157 0.09739 D21 2.69403 0.00000 0.00000 0.00202 0.00202 2.69605 D22 -2.95621 0.00000 0.00000 0.00041 0.00041 -2.95580 D23 -0.95901 0.00000 0.00000 0.00037 0.00037 -0.95864 D24 1.22186 0.00000 0.00000 0.00039 0.00039 1.22225 D25 -1.16598 -0.00001 0.00000 -0.00032 -0.00032 -1.16630 D26 0.83122 -0.00001 0.00000 -0.00037 -0.00037 0.83085 D27 3.01210 -0.00001 0.00000 -0.00035 -0.00035 3.01174 D28 1.53450 0.00000 0.00000 0.00239 0.00239 1.53689 D29 -2.75149 0.00000 0.00000 0.00234 0.00234 -2.74915 D30 -0.57061 0.00000 0.00000 0.00236 0.00236 -0.56825 D31 -1.13893 -0.00001 0.00000 0.00018 0.00018 -1.13876 D32 1.75945 0.00000 0.00000 0.00095 0.00095 1.76040 D33 0.60198 -0.00001 0.00000 -0.00179 -0.00179 0.60019 D34 -2.78283 0.00000 0.00000 -0.00102 -0.00102 -2.78384 D35 -2.99682 0.00000 0.00000 0.00105 0.00105 -2.99577 D36 -0.09844 0.00001 0.00000 0.00182 0.00182 -0.09662 D37 1.13288 0.00000 0.00000 -0.00034 -0.00034 1.13254 D38 -2.90762 0.00000 0.00000 -0.00036 -0.00036 -2.90799 D39 -0.90143 0.00001 0.00000 -0.00038 -0.00038 -0.90181 D40 -3.11362 0.00000 0.00000 -0.00033 -0.00033 -3.11395 D41 -0.87093 0.00000 0.00000 -0.00035 -0.00035 -0.87128 D42 1.13526 0.00001 0.00000 -0.00037 -0.00037 1.13489 D43 -0.98638 0.00000 0.00000 -0.00025 -0.00025 -0.98663 D44 1.25630 0.00000 0.00000 -0.00027 -0.00027 1.25603 D45 -3.02069 0.00001 0.00000 -0.00028 -0.00028 -3.02098 D46 -1.22236 0.00000 0.00000 0.00037 0.00037 -1.22198 D47 2.95566 0.00000 0.00000 0.00042 0.00042 2.95608 D48 0.95851 0.00000 0.00000 0.00037 0.00037 0.95888 D49 -3.01193 -0.00001 0.00000 -0.00023 -0.00023 -3.01216 D50 1.16608 0.00000 0.00000 -0.00018 -0.00018 1.16590 D51 -0.83106 -0.00001 0.00000 -0.00023 -0.00023 -0.83130 D52 0.56812 0.00000 0.00000 0.00228 0.00228 0.57040 D53 -1.53705 0.00000 0.00000 0.00233 0.00233 -1.53472 D54 2.74899 0.00000 0.00000 0.00228 0.00228 2.75127 D55 -1.76051 0.00000 0.00000 0.00105 0.00105 -1.75946 D56 1.13866 0.00000 0.00000 0.00025 0.00025 1.13891 D57 2.78382 0.00000 0.00000 -0.00090 -0.00090 2.78291 D58 -0.60020 0.00000 0.00000 -0.00170 -0.00170 -0.60190 D59 0.09666 0.00001 0.00000 0.00170 0.00170 0.09836 D60 2.99583 0.00000 0.00000 0.00090 0.00090 2.99673 D61 -0.09769 -0.00001 0.00000 -0.00099 -0.00099 -0.09868 D62 1.91060 0.00000 0.00000 0.00034 0.00034 1.91094 D63 -2.69624 0.00001 0.00000 0.00238 0.00238 -2.69386 D64 1.76960 0.00000 0.00000 0.00168 0.00168 1.77128 D65 -2.49400 0.00000 0.00000 0.00185 0.00185 -2.49214 D66 -0.42207 0.00000 0.00000 0.00173 0.00173 -0.42034 D67 0.00134 0.00000 0.00000 -0.00246 -0.00246 -0.00112 D68 2.09055 0.00000 0.00000 -0.00264 -0.00264 2.08791 D69 -2.15877 0.00001 0.00000 -0.00247 -0.00247 -2.16125 D70 -2.08765 0.00000 0.00000 -0.00263 -0.00263 -2.09029 D71 0.00155 0.00000 0.00000 -0.00281 -0.00281 -0.00126 D72 2.03542 0.00000 0.00000 -0.00264 -0.00264 2.03277 D73 2.16149 -0.00001 0.00000 -0.00245 -0.00245 2.15904 D74 -2.03248 0.00000 0.00000 -0.00263 -0.00263 -2.03511 D75 0.00138 0.00000 0.00000 -0.00246 -0.00246 -0.00108 D76 0.45555 0.00000 0.00000 -0.00071 -0.00071 0.45484 D77 -1.26585 0.00000 0.00000 -0.00087 -0.00087 -1.26672 D78 -1.77161 0.00000 0.00000 0.00202 0.00202 -1.76960 D79 0.41998 0.00000 0.00000 0.00206 0.00206 0.42204 D80 2.49180 0.00000 0.00000 0.00217 0.00217 2.49397 D81 -0.45462 0.00000 0.00000 -0.00098 -0.00098 -0.45560 D82 1.26730 0.00000 0.00000 -0.00162 -0.00162 1.26568 D83 -0.00077 0.00001 0.00000 0.00157 0.00157 0.00080 D84 -2.90043 0.00000 0.00000 0.00082 0.00082 -2.89961 D85 2.89965 0.00000 0.00000 0.00079 0.00079 2.90045 D86 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D87 -2.59521 0.00001 0.00000 0.00005 0.00005 -2.59516 D88 2.59495 0.00000 0.00000 0.00046 0.00046 2.59540 D89 1.57594 0.00001 0.00000 -0.00025 -0.00025 1.57569 D90 0.48291 0.00001 0.00000 0.00016 0.00016 0.48307 D91 -0.48286 0.00000 0.00000 -0.00028 -0.00028 -0.48314 D92 -1.57589 0.00000 0.00000 0.00013 0.00013 -1.57576 D93 2.23976 0.00000 0.00000 -0.00005 -0.00005 2.23971 D94 -1.92850 0.00000 0.00000 0.00015 0.00015 -1.92835 D95 0.15718 0.00000 0.00000 0.00003 0.00003 0.15720 D96 -2.24014 0.00000 0.00000 0.00083 0.00083 -2.23931 D97 1.92789 0.00001 0.00000 0.00108 0.00108 1.92897 D98 -0.15766 0.00000 0.00000 0.00095 0.00095 -0.15671 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003148 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-2.282884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740118 0.693963 -0.998606 2 6 0 1.177185 1.364633 0.116088 3 6 0 1.175104 -1.364404 0.116750 4 6 0 -0.739568 -0.695247 -0.997389 5 1 0 -0.459310 1.343732 -1.810626 6 1 0 -0.460536 -1.345451 -1.809773 7 6 0 0.729931 0.779975 1.440288 8 1 0 1.419222 1.142964 2.215340 9 1 0 -0.252969 1.184762 1.705471 10 6 0 0.729574 -0.778197 1.441000 11 1 0 1.419646 -1.140833 2.215485 12 1 0 -0.253201 -1.182251 1.707608 13 1 0 1.072575 -2.444623 0.023475 14 1 0 1.075008 2.444735 0.021225 15 6 0 2.118053 -0.704678 -0.656922 16 1 0 2.683263 -1.245764 -1.413321 17 6 0 2.118629 0.703077 -0.657508 18 1 0 2.684284 1.243017 -1.414419 19 6 0 -2.432136 0.000318 0.334525 20 1 0 -3.508651 0.000346 0.118291 21 1 0 -2.265940 0.001116 1.420529 22 8 0 -1.823189 -1.148016 -0.248125 23 8 0 -1.823002 1.147923 -0.249608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316979 0.000000 3 C 3.024726 2.729037 0.000000 4 C 1.389211 3.026033 2.314097 0.000000 5 H 1.077232 2.527999 3.704063 2.212992 0.000000 6 H 2.212549 3.706161 2.527285 1.077308 2.689183 7 C 2.848973 1.515046 2.558963 3.205928 3.507215 8 H 3.897923 2.124753 3.278806 4.284976 4.447200 9 H 2.791098 2.145654 3.325909 3.328162 3.525732 10 C 3.206076 2.558802 1.515181 2.847981 4.060677 11 H 4.285025 3.277744 2.124729 3.896576 5.090491 12 H 3.328793 3.326493 2.145709 2.791189 4.336016 13 H 3.765797 3.811817 1.089076 2.717782 4.479088 14 H 2.720283 1.089064 3.811651 3.766928 2.630973 15 C 3.200326 2.401005 1.386708 2.877847 3.488526 16 H 3.956522 3.379576 2.151682 3.491681 4.091344 17 C 2.879039 1.386515 2.400873 3.200018 2.895840 18 H 3.492977 2.151416 3.379459 3.956456 3.170064 19 C 2.263030 3.864746 3.862910 2.263315 3.209124 20 H 3.064855 4.880404 4.878536 3.065357 3.850180 21 H 2.942853 3.926303 3.924955 2.942968 3.937879 22 O 2.264763 3.930432 3.028154 1.393065 3.241972 23 O 1.392736 3.030152 3.928695 2.265013 2.082012 6 7 8 9 10 6 H 0.000000 7 C 4.061718 0.000000 8 H 5.091880 1.098904 0.000000 9 H 4.336128 1.095567 1.748696 0.000000 10 C 3.507943 1.558173 2.183135 2.211005 0.000000 11 H 4.447433 2.183149 2.283797 2.909664 1.098877 12 H 3.527265 2.210958 2.908851 2.367013 1.095530 13 H 2.630477 3.538756 4.218438 4.214096 2.214498 14 H 4.480621 2.214553 2.574341 2.487517 3.538697 15 C 2.896339 2.920509 3.485977 3.843518 2.516854 16 H 3.170266 4.007769 4.524489 4.925015 3.490368 17 C 3.489453 2.516971 2.989302 3.382332 2.920168 18 H 4.092233 3.490452 3.845197 4.285389 4.007445 19 C 3.208787 3.439366 4.435771 2.833931 3.439008 20 H 3.849624 4.507890 5.476050 3.810701 4.507576 21 H 3.937966 3.095522 3.939031 2.352501 3.095295 22 O 2.081957 3.617500 4.672310 3.424030 3.083262 23 O 3.241503 3.083602 4.072838 2.507727 3.617145 11 12 13 14 15 11 H 0.000000 12 H 1.748734 0.000000 13 H 2.573953 2.487482 0.000000 14 H 4.217801 4.214623 4.889359 0.000000 15 C 2.988097 3.382591 2.140881 3.386241 0.000000 16 H 3.843952 4.285680 2.469000 4.273662 1.088290 17 C 3.484633 3.843672 3.386146 2.140840 1.407756 18 H 4.523079 4.925220 4.273621 2.468799 2.165164 19 C 4.435815 2.834004 4.284563 4.286419 4.710011 20 H 5.476187 3.810829 5.193698 5.195612 5.723444 21 H 3.939486 2.352422 4.367960 4.369355 4.902381 22 O 4.072518 2.508172 3.184400 4.623846 3.987110 23 O 4.672243 3.424132 4.622264 3.186461 4.373780 16 17 18 19 20 16 H 0.000000 17 C 2.165189 0.000000 18 H 2.488781 1.088308 0.000000 19 C 5.547521 4.710357 5.548050 0.000000 20 H 6.499109 5.723808 6.499682 1.098018 0.000000 21 H 5.837810 4.902595 5.838147 1.098647 1.800043 22 O 4.655678 4.374022 5.233984 1.424419 2.072144 23 O 5.233582 3.987571 4.656334 1.424519 2.072123 21 22 23 21 H 0.000000 22 O 2.073871 0.000000 23 O 2.073817 2.295940 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 0.758774 -0.693610 -0.971692 2 6 0 -1.195235 -1.364572 0.077141 3 6 0 -1.192890 1.364463 0.079169 4 6 0 0.758329 0.695600 -0.969834 5 1 0 0.505547 -1.342962 -1.793061 6 1 0 0.507027 1.346220 -1.790889 7 6 0 -0.793001 -0.780593 1.416000 8 1 0 -1.508173 -1.143864 2.167102 9 1 0 0.180316 -1.185624 1.714111 10 6 0 -0.792505 0.777579 1.417464 11 1 0 -1.508361 1.139932 2.168317 12 1 0 0.180724 1.181387 1.717380 13 1 0 -1.087149 2.444713 -0.010068 14 1 0 -1.090019 -2.444642 -0.014722 15 6 0 -2.109178 0.705216 -0.726293 16 1 0 -2.648402 1.246727 -1.501134 17 6 0 -2.109882 -0.702538 -0.727566 18 1 0 -2.649647 -1.242053 -1.503448 19 6 0 2.404766 -0.000798 0.418282 20 1 0 3.487985 -0.000855 0.238614 21 1 0 2.201903 -0.002088 1.498037 22 8 0 1.816013 1.147884 -0.184102 23 8 0 1.815635 -1.148054 -0.186681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100885 1.0126457 0.9485840 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 650.5190441439 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 0.000007 0.000255 Ang= -0.13 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) = -500.488668831 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000079944 0.000022914 0.000030625 2 6 -0.000061775 0.000013447 -0.000012054 3 6 0.000040324 0.000015176 0.000011710 4 6 -0.000070544 -0.000011345 -0.000018988 5 1 -0.000019570 0.000000355 -0.000018112 6 1 0.000015716 0.000000751 0.000013094 7 6 0.000004274 -0.000002950 0.000027212 8 1 -0.000004795 -0.000002093 0.000000367 9 1 0.000000120 0.000001415 -0.000020571 10 6 0.000001252 -0.000005185 -0.000007770 11 1 -0.000000753 0.000000037 0.000002106 12 1 -0.000014415 -0.000003462 -0.000007287 13 1 -0.000011131 0.000002188 -0.000008578 14 1 0.000017765 0.000003168 0.000007858 15 6 -0.000039021 0.000000468 0.000010169 16 1 -0.000002127 -0.000000787 -0.000002683 17 6 0.000046084 -0.000014253 -0.000013303 18 1 0.000001465 -0.000002052 0.000001373 19 6 0.000016946 -0.000005753 -0.000010460 20 1 -0.000000019 -0.000005657 -0.000000598 21 1 0.000011249 -0.000000326 0.000005570 22 8 0.000009785 0.000015918 0.000011933 23 8 -0.000020774 -0.000021973 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079944 RMS 0.000020480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031675 RMS 0.000005839 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00081 0.00118 0.00218 0.00470 Eigenvalues --- 0.00519 0.01369 0.01409 0.01471 0.01492 Eigenvalues --- 0.01790 0.01986 0.02298 0.02351 0.02523 Eigenvalues --- 0.02899 0.03113 0.03311 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06147 0.06463 Eigenvalues --- 0.08225 0.08330 0.08878 0.09344 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15482 0.16204 Eigenvalues --- 0.16907 0.18906 0.23033 0.23908 0.25525 Eigenvalues --- 0.26019 0.27568 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32064 0.33291 0.33987 0.35161 Eigenvalues --- 0.35182 0.36041 0.36145 0.38805 0.38925 Eigenvalues --- 0.40738 0.40985 0.43204 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D21 1 0.56493 0.56487 -0.17167 0.17132 0.15010 D63 R2 D13 D11 D33 1 -0.14985 -0.13130 -0.11593 0.11521 -0.10626 RFO step: Lambda0=3.372175560D-09 Lambda=-3.35156693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065485 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37846 -0.00001 0.00000 -0.00278 -0.00278 4.37568 R2 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R3 2.03567 0.00001 0.00000 0.00007 0.00007 2.03575 R4 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R5 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 4.37301 0.00000 0.00000 0.00307 0.00307 4.37607 R9 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 2.62050 -0.00002 0.00000 -0.00019 -0.00019 2.62031 R12 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R13 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63220 R14 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R15 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R16 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R17 4.44558 0.00000 0.00000 -0.00433 -0.00433 4.44125 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R19 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R20 4.44543 -0.00001 0.00000 -0.00464 -0.00464 4.44079 R21 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R24 2.07495 0.00000 0.00000 -0.00004 -0.00004 2.07491 R25 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R26 2.69176 -0.00002 0.00000 0.00004 0.00004 2.69180 R27 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69178 A1 1.86367 0.00001 0.00000 0.00064 0.00064 1.86432 A2 1.54314 0.00001 0.00000 0.00105 0.00105 1.54419 A3 1.86536 0.00001 0.00000 0.00015 0.00015 1.86551 A4 2.21898 0.00000 0.00000 -0.00047 -0.00047 2.21851 A5 1.90264 -0.00001 0.00000 -0.00035 -0.00035 1.90229 A6 1.99485 0.00000 0.00000 -0.00034 -0.00034 1.99452 A7 1.63535 0.00000 0.00000 0.00050 0.00050 1.63585 A8 1.73912 0.00001 0.00000 0.00008 0.00008 1.73921 A9 1.72677 0.00000 0.00000 0.00063 0.00063 1.72739 A10 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A11 2.09900 0.00000 0.00000 -0.00026 -0.00026 2.09873 A12 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A13 1.63647 0.00000 0.00000 -0.00080 -0.00080 1.63566 A14 1.73928 -0.00001 0.00000 0.00005 0.00005 1.73932 A15 1.72788 0.00000 0.00000 -0.00055 -0.00054 1.72733 A16 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A17 2.09844 0.00001 0.00000 0.00036 0.00036 2.09881 A18 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A19 1.86493 -0.00001 0.00000 -0.00066 -0.00066 1.86428 A20 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A21 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A22 1.54503 0.00000 0.00000 -0.00088 -0.00088 1.54415 A23 1.86572 0.00000 0.00000 -0.00016 -0.00016 1.86556 A24 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A25 1.87949 0.00000 0.00000 -0.00006 -0.00006 1.87943 A26 1.91116 0.00000 0.00000 -0.00013 -0.00013 1.91103 A27 1.96749 0.00000 0.00000 0.00004 0.00004 1.96753 A28 1.84417 0.00000 0.00000 0.00011 0.00011 1.84428 A29 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A30 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A31 2.15611 0.00000 0.00000 -0.00053 -0.00053 2.15558 A32 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A33 1.87932 0.00000 0.00000 0.00018 0.00018 1.87951 A34 1.91111 0.00000 0.00000 -0.00015 -0.00015 1.91096 A35 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A36 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A37 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A38 2.15593 0.00000 0.00000 -0.00011 -0.00011 2.15582 A39 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A40 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A41 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A42 2.06761 -0.00001 0.00000 -0.00020 -0.00020 2.06740 A43 2.09930 0.00001 0.00000 0.00009 0.00009 2.09939 A44 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A45 1.92088 0.00000 0.00000 0.00004 0.00004 1.92092 A46 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A47 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A48 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A49 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A50 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A51 1.05435 0.00000 0.00000 0.00121 0.00121 1.05556 A52 1.82300 0.00000 0.00000 0.00102 0.00102 1.82401 A53 1.82316 0.00000 0.00000 0.00069 0.00069 1.82385 A54 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -1.13285 0.00001 0.00000 0.00015 0.00015 -1.13270 D2 3.11362 0.00000 0.00000 0.00018 0.00018 3.11380 D3 0.98644 0.00000 0.00000 0.00010 0.00010 0.98654 D4 2.90761 0.00000 0.00000 0.00014 0.00014 2.90775 D5 0.87090 0.00000 0.00000 0.00017 0.00017 0.87107 D6 -1.25628 0.00000 0.00000 0.00009 0.00009 -1.25619 D7 0.90144 0.00000 0.00000 0.00014 0.00014 0.90158 D8 -1.13527 -0.00001 0.00000 0.00017 0.00017 -1.13510 D9 3.02073 -0.00001 0.00000 0.00009 0.00009 3.02082 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -1.76724 0.00001 0.00000 0.00142 0.00142 -1.76582 D12 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D13 1.76419 0.00001 0.00000 0.00166 0.00166 1.76585 D14 -0.00309 0.00002 0.00000 0.00314 0.00314 0.00005 D15 -2.50887 0.00001 0.00000 0.00127 0.00126 -2.50761 D16 -2.00932 -0.00001 0.00000 -0.00040 -0.00040 -2.00972 D17 2.50658 0.00000 0.00000 0.00108 0.00108 2.50766 D18 0.00080 -0.00001 0.00000 -0.00080 -0.00080 0.00001 D19 -1.91088 0.00000 0.00000 0.00084 0.00084 -1.91004 D20 0.09739 0.00001 0.00000 0.00150 0.00150 0.09889 D21 2.69605 -0.00001 0.00000 -0.00032 -0.00032 2.69573 D22 -2.95580 0.00000 0.00000 -0.00016 -0.00016 -2.95596 D23 -0.95864 0.00000 0.00000 -0.00013 -0.00013 -0.95877 D24 1.22225 0.00000 0.00000 -0.00018 -0.00018 1.22207 D25 -1.16630 0.00001 0.00000 0.00016 0.00016 -1.16614 D26 0.83085 0.00001 0.00000 0.00019 0.00019 0.83104 D27 3.01174 0.00001 0.00000 0.00014 0.00014 3.01188 D28 1.53689 0.00000 0.00000 -0.00115 -0.00115 1.53574 D29 -2.74915 0.00000 0.00000 -0.00112 -0.00112 -2.75027 D30 -0.56825 0.00000 0.00000 -0.00117 -0.00117 -0.56942 D31 -1.13876 0.00001 0.00000 -0.00012 -0.00012 -1.13888 D32 1.76040 0.00000 0.00000 -0.00048 -0.00048 1.75992 D33 0.60019 0.00000 0.00000 0.00079 0.00079 0.60098 D34 -2.78384 0.00000 0.00000 0.00044 0.00044 -2.78341 D35 -2.99577 0.00000 0.00000 -0.00058 -0.00058 -2.99635 D36 -0.09662 -0.00001 0.00000 -0.00093 -0.00093 -0.09755 D37 1.13254 0.00001 0.00000 0.00026 0.00026 1.13279 D38 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D39 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90147 D40 -3.11395 0.00000 0.00000 0.00022 0.00022 -3.11373 D41 -0.87128 0.00000 0.00000 0.00030 0.00030 -0.87098 D42 1.13489 0.00000 0.00000 0.00030 0.00030 1.13520 D43 -0.98663 0.00000 0.00000 0.00016 0.00016 -0.98647 D44 1.25603 0.00000 0.00000 0.00024 0.00024 1.25628 D45 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D46 -1.22198 0.00000 0.00000 -0.00034 -0.00034 -1.22232 D47 2.95608 0.00000 0.00000 -0.00043 -0.00043 2.95565 D48 0.95888 0.00000 0.00000 -0.00041 -0.00041 0.95848 D49 -3.01216 0.00001 0.00000 -0.00001 -0.00001 -3.01217 D50 1.16590 0.00000 0.00000 -0.00010 -0.00010 1.16580 D51 -0.83130 0.00001 0.00000 -0.00008 -0.00008 -0.83137 D52 0.57040 0.00000 0.00000 -0.00140 -0.00140 0.56900 D53 -1.53472 0.00000 0.00000 -0.00149 -0.00149 -1.53621 D54 2.75127 0.00000 0.00000 -0.00147 -0.00147 2.74980 D55 -1.75946 0.00000 0.00000 -0.00062 -0.00062 -1.76008 D56 1.13891 0.00001 0.00000 -0.00017 -0.00017 1.13874 D57 2.78291 0.00000 0.00000 0.00058 0.00058 2.78349 D58 -0.60190 0.00000 0.00000 0.00103 0.00103 -0.60088 D59 0.09836 0.00000 0.00000 -0.00088 -0.00088 0.09749 D60 2.99673 0.00000 0.00000 -0.00043 -0.00043 2.99630 D61 -0.09868 0.00001 0.00000 -0.00022 -0.00022 -0.09890 D62 1.91094 0.00000 0.00000 -0.00094 -0.00094 1.91000 D63 -2.69386 0.00000 0.00000 -0.00193 -0.00193 -2.69579 D64 1.77128 0.00000 0.00000 -0.00017 -0.00017 1.77111 D65 -2.49214 0.00000 0.00000 -0.00024 -0.00025 -2.49239 D66 -0.42034 0.00001 0.00000 -0.00014 -0.00014 -0.42048 D67 -0.00112 0.00000 0.00000 0.00139 0.00139 0.00027 D68 2.08791 0.00000 0.00000 0.00159 0.00159 2.08950 D69 -2.16125 0.00000 0.00000 0.00157 0.00157 -2.15967 D70 -2.09029 0.00000 0.00000 0.00142 0.00142 -2.08887 D71 -0.00126 0.00000 0.00000 0.00162 0.00162 0.00036 D72 2.03277 0.00000 0.00000 0.00160 0.00160 2.03437 D73 2.15904 0.00000 0.00000 0.00126 0.00126 2.16031 D74 -2.03511 0.00000 0.00000 0.00147 0.00147 -2.03365 D75 -0.00108 0.00000 0.00000 0.00145 0.00145 0.00036 D76 0.45484 0.00000 0.00000 -0.00039 -0.00039 0.45446 D77 -1.26672 0.00000 0.00000 -0.00086 -0.00086 -1.26758 D78 -1.76960 0.00000 0.00000 -0.00191 -0.00191 -1.77151 D79 0.42204 0.00000 0.00000 -0.00203 -0.00203 0.42001 D80 2.49397 0.00000 0.00000 -0.00204 -0.00204 2.49194 D81 -0.45560 0.00000 0.00000 0.00135 0.00135 -0.45426 D82 1.26568 0.00000 0.00000 0.00237 0.00237 1.26805 D83 0.00080 -0.00001 0.00000 -0.00078 -0.00078 0.00002 D84 -2.89961 0.00000 0.00000 -0.00044 -0.00044 -2.90004 D85 2.90045 0.00000 0.00000 -0.00035 -0.00035 2.90010 D86 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D87 -2.59516 0.00000 0.00000 0.00064 0.00064 -2.59452 D88 2.59540 -0.00001 0.00000 -0.00089 -0.00089 2.59451 D89 1.57569 0.00000 0.00000 0.00077 0.00077 1.57646 D90 0.48307 0.00000 0.00000 -0.00076 -0.00076 0.48231 D91 -0.48314 0.00000 0.00000 0.00082 0.00082 -0.48232 D92 -1.57576 -0.00001 0.00000 -0.00071 -0.00071 -1.57647 D93 2.23971 0.00000 0.00000 0.00116 0.00116 2.24087 D94 -1.92835 0.00000 0.00000 0.00110 0.00110 -1.92725 D95 0.15720 0.00000 0.00000 0.00114 0.00114 0.15834 D96 -2.23931 0.00000 0.00000 -0.00155 -0.00155 -2.24086 D97 1.92897 0.00000 0.00000 -0.00171 -0.00171 1.92726 D98 -0.15671 0.00000 0.00000 -0.00163 -0.00163 -0.15834 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004014 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.658905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739697 0.694233 -0.998659 2 6 0 1.176264 1.364353 0.115617 3 6 0 1.175899 -1.364703 0.117161 4 6 0 -0.739995 -0.694988 -0.997911 5 1 0 -0.459662 1.343722 -1.811220 6 1 0 -0.460206 -1.345502 -1.809737 7 6 0 0.729511 0.779712 1.440080 8 1 0 1.419134 1.142752 2.214791 9 1 0 -0.253280 1.184555 1.705504 10 6 0 0.729098 -0.778464 1.440899 11 1 0 1.418245 -1.141066 2.216235 12 1 0 -0.253995 -1.182525 1.706386 13 1 0 1.073493 -2.444912 0.023696 14 1 0 1.074137 2.444485 0.020970 15 6 0 2.118304 -0.704608 -0.656677 16 1 0 2.683838 -1.245628 -1.412893 17 6 0 2.118487 0.703147 -0.657485 18 1 0 2.684135 1.243151 -1.414342 19 6 0 -2.431455 0.000724 0.334959 20 1 0 -3.508228 0.000844 0.120117 21 1 0 -2.263816 0.001273 1.420764 22 8 0 -1.823429 -1.147650 -0.248622 23 8 0 -1.822925 1.148191 -0.249856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315508 0.000000 3 C 3.025521 2.729056 0.000000 4 C 1.389221 3.025373 2.315719 0.000000 5 H 1.077270 2.527722 3.705303 2.212780 0.000000 6 H 2.212800 3.705177 2.527873 1.077271 2.689225 7 C 2.848390 1.515122 2.558885 3.205931 3.507590 8 H 3.897176 2.124764 3.278192 4.284925 4.447361 9 H 2.790970 2.145615 3.326274 3.328367 3.526368 10 C 3.205875 2.558905 1.515120 2.848332 4.061169 11 H 4.284925 3.278456 2.124819 3.897143 5.091276 12 H 3.327972 3.326075 2.145558 2.790540 4.335640 13 H 3.766576 3.811760 1.089071 2.719311 4.480092 14 H 2.719011 1.089070 3.811761 3.766362 2.630805 15 C 3.200293 2.400932 1.386607 2.878612 3.489202 16 H 3.956671 3.379515 2.151540 3.492570 4.092064 17 C 2.878488 1.386601 2.400948 3.200248 2.896254 18 H 3.492381 2.151543 3.379524 3.956572 3.170344 19 C 2.263081 3.863060 3.863266 2.263094 3.209002 20 H 3.065487 4.878897 4.879115 3.065498 3.850602 21 H 2.942233 3.923716 3.923889 2.942244 3.937367 22 O 2.264854 3.929502 3.029335 1.392898 3.241682 23 O 1.392899 3.029098 3.929667 2.264870 2.081965 6 7 8 9 10 6 H 0.000000 7 C 4.061192 0.000000 8 H 5.091184 1.098888 0.000000 9 H 4.336004 1.095548 1.748739 0.000000 10 C 3.507508 1.558177 2.183147 2.211001 0.000000 11 H 4.447339 2.183154 2.283818 2.909185 1.098886 12 H 3.525934 2.211013 2.909424 2.367080 1.095545 13 H 2.631047 3.538739 4.218021 4.214479 2.214525 14 H 4.479922 2.214522 2.574176 2.487391 3.538736 15 C 2.896378 2.920332 3.485241 3.843598 2.516977 16 H 3.170563 4.007599 4.523707 4.925124 3.490469 17 C 3.489169 2.516921 2.988698 3.382417 2.920408 18 H 4.091985 3.490423 3.844595 4.285472 4.007680 19 C 3.209030 3.437997 4.434527 2.832719 3.437925 20 H 3.850639 4.506370 5.474532 3.809108 4.506297 21 H 3.937379 3.092951 3.936695 2.350210 3.092884 22 O 2.081971 3.617173 4.672104 3.423910 3.083208 23 O 3.241719 3.083276 4.072525 2.507696 3.617108 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.574121 2.487427 0.000000 14 H 4.218267 4.214233 4.889398 0.000000 15 C 2.989014 3.382347 2.140840 3.386189 0.000000 16 H 3.844896 4.285410 2.468862 4.273645 1.088299 17 C 3.485645 3.843476 3.386192 2.140847 1.407755 18 H 4.524164 4.924982 4.273632 2.468890 2.165176 19 C 4.434307 2.832353 4.285170 4.284826 4.709686 20 H 5.474286 3.808759 5.194534 5.194158 5.723542 21 H 3.936406 2.349966 4.367294 4.366994 4.900714 22 O 4.072348 2.507269 3.185781 4.622986 3.987487 23 O 4.671990 3.423545 4.623252 3.185387 4.373975 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488780 1.088299 0.000000 19 C 5.547486 4.709598 5.547336 0.000000 20 H 6.499653 5.723444 6.499480 1.097997 0.000000 21 H 5.836407 4.900645 5.836291 1.098670 1.800067 22 O 4.656241 4.373936 5.233828 1.424439 2.072090 23 O 5.233922 3.987349 4.656032 1.424429 2.072083 21 22 23 21 H 0.000000 22 O 2.073841 0.000000 23 O 2.073831 2.295842 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 0.758509 -0.694695 -0.970917 2 6 0 -1.193908 -1.364520 0.078360 3 6 0 -1.194146 1.364537 0.078120 4 6 0 0.758501 0.694526 -0.971074 5 1 0 0.506248 -1.344776 -1.792057 6 1 0 0.506198 1.344449 -1.792327 7 6 0 -0.792325 -0.778917 1.416790 8 1 0 -1.507683 -1.141607 2.167972 9 1 0 0.181008 -1.183366 1.715569 10 6 0 -0.792255 0.779260 1.416597 11 1 0 -1.507305 1.142212 2.167943 12 1 0 0.181214 1.183714 1.714917 13 1 0 -1.088856 2.444708 -0.012540 14 1 0 -1.088419 -2.444690 -0.012068 15 6 0 -2.109706 0.703726 -0.726716 16 1 0 -2.649449 1.244128 -1.501982 17 6 0 -2.109577 -0.704028 -0.726603 18 1 0 -2.649193 -1.244652 -1.501803 19 6 0 2.404053 0.000061 0.418701 20 1 0 3.487476 0.000042 0.240401 21 1 0 2.199785 0.000181 1.498214 22 8 0 1.815880 1.147919 -0.185867 23 8 0 1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127516 0.9486919 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 650.5346942346 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000578 -0.000038 -0.000134 Ang= 0.07 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000008950 0.000003492 0.000000980 2 6 -0.000004821 0.000000262 0.000000666 3 6 0.000003104 0.000004422 -0.000001747 4 6 -0.000002393 -0.000002102 -0.000001892 5 1 0.000000484 0.000000716 -0.000000786 6 1 0.000001326 0.000000682 0.000000938 7 6 0.000000593 0.000000023 0.000004155 8 1 -0.000001441 0.000000316 0.000001336 9 1 0.000000647 0.000001143 -0.000002293 10 6 -0.000000101 -0.000001357 -0.000001268 11 1 0.000001298 -0.000000574 -0.000000230 12 1 -0.000000435 -0.000000957 0.000002725 13 1 -0.000001368 0.000000330 -0.000001729 14 1 0.000001510 0.000000170 -0.000001340 15 6 -0.000004137 -0.000001741 0.000005230 16 1 -0.000000857 0.000000090 -0.000000783 17 6 0.000004044 -0.000000632 -0.000001623 18 1 -0.000000607 -0.000000351 -0.000000298 19 6 -0.000002248 -0.000001415 -0.000000438 20 1 0.000000371 -0.000000630 -0.000000226 21 1 -0.000000185 -0.000000549 -0.000001975 22 8 -0.000001258 -0.000002883 0.000002272 23 8 -0.000002476 0.000001545 -0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008950 RMS 0.000002175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004956 RMS 0.000000894 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00091 0.00101 0.00218 0.00476 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01785 0.01986 0.02299 0.02350 0.02523 Eigenvalues --- 0.02898 0.03113 0.03309 0.03333 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05453 0.06142 0.06463 Eigenvalues --- 0.08225 0.08331 0.08880 0.09350 0.11186 Eigenvalues --- 0.11772 0.12153 0.12718 0.15482 0.16208 Eigenvalues --- 0.16907 0.18916 0.23060 0.23908 0.25525 Eigenvalues --- 0.26019 0.27572 0.28223 0.29804 0.30385 Eigenvalues --- 0.30981 0.32065 0.33295 0.33995 0.35161 Eigenvalues --- 0.35183 0.36041 0.36145 0.38806 0.38925 Eigenvalues --- 0.40740 0.40989 0.43204 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56524 -0.56489 -0.17121 0.17111 0.14973 D21 R2 D11 D13 D58 1 -0.14962 0.13090 -0.11616 0.11598 -0.10654 RFO step: Lambda0=9.821991484D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37568 0.00000 0.00000 0.00020 0.00020 4.37588 R2 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R4 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R5 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 4.37607 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R17 4.44125 0.00000 0.00000 -0.00014 -0.00014 4.44111 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R20 4.44079 0.00000 0.00000 0.00047 0.00047 4.44126 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R26 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R27 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 A1 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A2 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A3 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A4 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A5 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A7 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A8 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A12 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A13 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A14 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73925 A15 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A16 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A17 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A18 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A19 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A20 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A21 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A22 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A23 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A24 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A25 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A26 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A27 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A28 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A29 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 2.15558 0.00000 0.00000 0.00014 0.00014 2.15572 A32 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A33 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87946 A34 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A35 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A36 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A37 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A38 2.15582 0.00000 0.00000 -0.00016 -0.00016 2.15566 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05552 A52 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 A53 1.82385 0.00000 0.00000 0.00011 0.00011 1.82396 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 D1 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D2 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D3 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D4 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D5 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D6 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D7 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D8 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D9 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -1.76582 0.00000 0.00000 0.00001 0.00001 -1.76580 D12 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D13 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D14 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D15 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D16 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D17 2.50766 0.00000 0.00000 -0.00003 -0.00003 2.50763 D18 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D19 -1.91004 0.00000 0.00000 0.00002 0.00002 -1.91002 D20 0.09889 0.00000 0.00000 0.00003 0.00003 0.09892 D21 2.69573 0.00000 0.00000 0.00006 0.00006 2.69578 D22 -2.95596 0.00000 0.00000 0.00017 0.00017 -2.95578 D23 -0.95877 0.00000 0.00000 0.00016 0.00016 -0.95861 D24 1.22207 0.00000 0.00000 0.00014 0.00014 1.22221 D25 -1.16614 0.00000 0.00000 0.00017 0.00017 -1.16597 D26 0.83104 0.00000 0.00000 0.00016 0.00016 0.83120 D27 3.01188 0.00000 0.00000 0.00014 0.00014 3.01202 D28 1.53574 0.00000 0.00000 0.00027 0.00027 1.53600 D29 -2.75027 0.00000 0.00000 0.00026 0.00026 -2.75001 D30 -0.56942 0.00000 0.00000 0.00023 0.00023 -0.56919 D31 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D32 1.75992 0.00000 0.00000 0.00002 0.00002 1.75993 D33 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D34 -2.78341 0.00000 0.00000 -0.00010 -0.00010 -2.78350 D35 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D36 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D37 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13275 D38 -2.90764 0.00000 0.00000 -0.00006 -0.00006 -2.90771 D39 -0.90147 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D40 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D41 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87103 D42 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13515 D43 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D44 1.25628 0.00000 0.00000 -0.00005 -0.00005 1.25623 D45 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D46 -1.22232 0.00000 0.00000 0.00015 0.00015 -1.22217 D47 2.95565 0.00000 0.00000 0.00019 0.00019 2.95584 D48 0.95848 0.00000 0.00000 0.00018 0.00018 0.95866 D49 -3.01217 0.00000 0.00000 0.00018 0.00018 -3.01199 D50 1.16580 0.00000 0.00000 0.00021 0.00021 1.16602 D51 -0.83137 0.00000 0.00000 0.00021 0.00021 -0.83116 D52 0.56900 0.00000 0.00000 0.00023 0.00023 0.56924 D53 -1.53621 0.00000 0.00000 0.00027 0.00027 -1.53594 D54 2.74980 0.00000 0.00000 0.00027 0.00027 2.75007 D55 -1.76008 0.00000 0.00000 0.00013 0.00013 -1.75994 D56 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D57 2.78349 0.00000 0.00000 -0.00001 -0.00001 2.78348 D58 -0.60088 0.00000 0.00000 -0.00006 -0.00006 -0.60094 D59 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D60 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D61 -0.09890 0.00000 0.00000 0.00001 0.00001 -0.09889 D62 1.91000 0.00000 0.00000 0.00004 0.00004 1.91004 D63 -2.69579 0.00000 0.00000 0.00003 0.00003 -2.69576 D64 1.77111 0.00000 0.00000 0.00016 0.00016 1.77126 D65 -2.49239 0.00000 0.00000 0.00019 0.00019 -2.49220 D66 -0.42048 0.00000 0.00000 0.00020 0.00020 -0.42028 D67 0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00003 D68 2.08950 0.00000 0.00000 -0.00036 -0.00036 2.08914 D69 -2.15967 0.00000 0.00000 -0.00036 -0.00036 -2.16003 D70 -2.08887 0.00000 0.00000 -0.00035 -0.00035 -2.08923 D71 0.00036 0.00000 0.00000 -0.00042 -0.00042 -0.00006 D72 2.03437 0.00000 0.00000 -0.00042 -0.00042 2.03396 D73 2.16031 0.00000 0.00000 -0.00035 -0.00035 2.15995 D74 -2.03365 0.00000 0.00000 -0.00042 -0.00042 -2.03406 D75 0.00036 0.00000 0.00000 -0.00042 -0.00042 -0.00005 D76 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45441 D77 -1.26758 0.00000 0.00000 -0.00020 -0.00020 -1.26778 D78 -1.77151 0.00000 0.00000 0.00028 0.00028 -1.77123 D79 0.42001 0.00000 0.00000 0.00032 0.00032 0.42033 D80 2.49194 0.00000 0.00000 0.00031 0.00031 2.49225 D81 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D82 1.26805 0.00000 0.00000 -0.00030 -0.00030 1.26774 D83 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D84 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D85 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D86 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D87 -2.59452 0.00000 0.00000 -0.00002 -0.00002 -2.59454 D88 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D89 1.57646 0.00000 0.00000 -0.00002 -0.00002 1.57644 D90 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D91 -0.48232 0.00000 0.00000 -0.00002 -0.00002 -0.48234 D92 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D93 2.24087 0.00000 0.00000 0.00000 0.00000 2.24087 D94 -1.92725 0.00000 0.00000 0.00001 0.00001 -1.92725 D95 0.15834 0.00000 0.00000 0.00000 0.00000 0.15835 D96 -2.24086 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D97 1.92726 0.00000 0.00000 -0.00003 -0.00003 1.92723 D98 -0.15834 0.00000 0.00000 -0.00002 -0.00002 -0.15836 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.633278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,23) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,22) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R17 R(9,21) 2.3502 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R20 R(12,21) 2.35 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,20) 1.098 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0987 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8175 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4757 -DE/DX = 0.0 ! ! A3 A(2,1,23) 106.8861 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1112 -DE/DX = 0.0 ! ! A5 A(4,1,23) 108.993 -DE/DX = 0.0 ! ! A6 A(5,1,23) 114.2774 -DE/DX = 0.0 ! ! A7 A(1,2,7) 93.7275 -DE/DX = 0.0 ! ! A8 A(1,2,14) 99.6492 -DE/DX = 0.0 ! ! A9 A(1,2,17) 98.9722 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,2,17) 120.2485 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2228 -DE/DX = 0.0 ! ! A13 A(4,3,10) 93.7165 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.6559 -DE/DX = 0.0 ! ! A15 A(4,3,15) 98.9689 -DE/DX = 0.0 ! ! A16 A(10,3,13) 115.5329 -DE/DX = 0.0 ! ! A17 A(10,3,15) 120.2527 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2217 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8152 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1133 -DE/DX = 0.0 ! ! A21 A(1,4,22) 108.9919 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4734 -DE/DX = 0.0 ! ! A23 A(3,4,22) 106.8889 -DE/DX = 0.0 ! ! A24 A(6,4,22) 114.2779 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.6833 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.4941 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.7312 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.6695 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.2788 -DE/DX = 0.0 ! ! A30 A(9,7,10) 111.6644 -DE/DX = 0.0 ! ! A31 A(7,9,21) 123.5055 -DE/DX = 0.0 ! ! A32 A(3,10,7) 112.73 -DE/DX = 0.0 ! ! A33 A(3,10,11) 107.6878 -DE/DX = 0.0 ! ! A34 A(3,10,12) 109.49 -DE/DX = 0.0 ! ! A35 A(7,10,11) 109.2795 -DE/DX = 0.0 ! ! A36 A(7,10,12) 111.6655 -DE/DX = 0.0 ! ! A37 A(11,10,12) 105.6689 -DE/DX = 0.0 ! ! A38 A(10,12,21) 123.5194 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2856 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4544 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4535 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2863 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7791 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.7872 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.7874 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8869 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(9,21,12) 60.4789 -DE/DX = 0.0 ! ! A52 A(9,21,19) 104.5082 -DE/DX = 0.0 ! ! A53 A(12,21,19) 104.4992 -DE/DX = 0.0 ! ! A54 A(4,22,19) 106.8825 -DE/DX = 0.0 ! ! A55 A(1,23,19) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.899 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.4079 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.5245 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 166.6019 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 49.9088 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -71.9746 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 51.6565 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -65.0366 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 173.08 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.1739 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 115.1479 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.1755 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0028 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -143.6754 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -115.1487 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 143.6786 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -109.4372 -DE/DX = 0.0 ! ! D20 D(4,1,23,19) 5.666 -DE/DX = 0.0 ! ! D21 D(5,1,23,19) 154.4538 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -169.3638 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -54.9336 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 70.0195 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -66.8151 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 47.6151 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 172.5682 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 87.9912 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -157.5786 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -32.6255 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -65.2531 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 100.8359 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 34.4337 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -159.4774 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) -171.6781 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) -5.5892 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 64.9043 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -166.5958 -DE/DX = 0.0 ! ! D39 D(10,3,4,22) -51.6502 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.4036 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -49.9036 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 65.0419 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -56.5205 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 71.9795 -DE/DX = 0.0 ! ! D45 D(15,3,4,22) -173.075 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -70.0338 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 169.3464 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 54.9167 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) -172.5846 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 66.7957 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -47.6341 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 32.6014 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -88.0184 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 157.5519 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -100.8449 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 65.2451 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 159.4823 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -34.4277 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) 5.5856 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 171.6756 -DE/DX = 0.0 ! ! D61 D(1,4,22,19) -5.6666 -DE/DX = 0.0 ! ! D62 D(3,4,22,19) 109.4349 -DE/DX = 0.0 ! ! D63 D(6,4,22,19) -154.4572 -DE/DX = 0.0 ! ! D64 D(2,7,9,21) 101.477 -DE/DX = 0.0 ! ! D65 D(8,7,9,21) -142.8034 -DE/DX = 0.0 ! ! D66 D(10,7,9,21) -24.0918 -DE/DX = 0.0 ! ! D67 D(2,7,10,3) 0.0154 -DE/DX = 0.0 ! ! D68 D(2,7,10,11) 119.7195 -DE/DX = 0.0 ! ! D69 D(2,7,10,12) -123.7402 -DE/DX = 0.0 ! ! D70 D(8,7,10,3) -119.6835 -DE/DX = 0.0 ! ! D71 D(8,7,10,11) 0.0206 -DE/DX = 0.0 ! ! D72 D(8,7,10,12) 116.561 -DE/DX = 0.0 ! ! D73 D(9,7,10,3) 123.7764 -DE/DX = 0.0 ! ! D74 D(9,7,10,11) -116.5195 -DE/DX = 0.0 ! ! D75 D(9,7,10,12) 0.0209 -DE/DX = 0.0 ! ! D76 D(7,9,21,12) 26.0384 -DE/DX = 0.0 ! ! D77 D(7,9,21,19) -72.6271 -DE/DX = 0.0 ! ! D78 D(3,10,12,21) -101.5001 -DE/DX = 0.0 ! ! D79 D(7,10,12,21) 24.0649 -DE/DX = 0.0 ! ! D80 D(11,10,12,21) 142.7774 -DE/DX = 0.0 ! ! D81 D(10,12,21,9) -26.0271 -DE/DX = 0.0 ! ! D82 D(10,12,21,19) 72.6538 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0011 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) -166.1603 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) 166.1634 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0021 -DE/DX = 0.0 ! ! D87 D(20,19,21,9) -148.655 -DE/DX = 0.0 ! ! D88 D(20,19,21,12) 148.6545 -DE/DX = 0.0 ! ! D89 D(22,19,21,9) 90.3247 -DE/DX = 0.0 ! ! D90 D(22,19,21,12) 27.6343 -DE/DX = 0.0 ! ! D91 D(23,19,21,9) -27.6347 -DE/DX = 0.0 ! ! D92 D(23,19,21,12) -90.3251 -DE/DX = 0.0 ! ! D93 D(20,19,22,4) 128.3922 -DE/DX = 0.0 ! ! D94 D(21,19,22,4) -110.4234 -DE/DX = 0.0 ! ! D95 D(23,19,22,4) 9.0724 -DE/DX = 0.0 ! ! D96 D(20,19,23,1) -128.3919 -DE/DX = 0.0 ! ! D97 D(21,19,23,1) 110.4237 -DE/DX = 0.0 ! ! D98 D(22,19,23,1) -9.0722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739697 0.694233 -0.998659 2 6 0 1.176264 1.364353 0.115617 3 6 0 1.175899 -1.364703 0.117161 4 6 0 -0.739995 -0.694988 -0.997911 5 1 0 -0.459662 1.343722 -1.811220 6 1 0 -0.460206 -1.345502 -1.809737 7 6 0 0.729511 0.779712 1.440080 8 1 0 1.419134 1.142752 2.214791 9 1 0 -0.253280 1.184555 1.705504 10 6 0 0.729098 -0.778464 1.440899 11 1 0 1.418245 -1.141066 2.216235 12 1 0 -0.253995 -1.182525 1.706386 13 1 0 1.073493 -2.444912 0.023696 14 1 0 1.074137 2.444485 0.020970 15 6 0 2.118304 -0.704608 -0.656677 16 1 0 2.683838 -1.245628 -1.412893 17 6 0 2.118487 0.703147 -0.657485 18 1 0 2.684135 1.243151 -1.414342 19 6 0 -2.431455 0.000724 0.334959 20 1 0 -3.508228 0.000844 0.120117 21 1 0 -2.263816 0.001273 1.420764 22 8 0 -1.823429 -1.147650 -0.248622 23 8 0 -1.822925 1.148191 -0.249856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315508 0.000000 3 C 3.025521 2.729056 0.000000 4 C 1.389221 3.025373 2.315719 0.000000 5 H 1.077270 2.527722 3.705303 2.212780 0.000000 6 H 2.212800 3.705177 2.527873 1.077271 2.689225 7 C 2.848390 1.515122 2.558885 3.205931 3.507590 8 H 3.897176 2.124764 3.278192 4.284925 4.447361 9 H 2.790970 2.145615 3.326274 3.328367 3.526368 10 C 3.205875 2.558905 1.515120 2.848332 4.061169 11 H 4.284925 3.278456 2.124819 3.897143 5.091276 12 H 3.327972 3.326075 2.145558 2.790540 4.335640 13 H 3.766576 3.811760 1.089071 2.719311 4.480092 14 H 2.719011 1.089070 3.811761 3.766362 2.630805 15 C 3.200293 2.400932 1.386607 2.878612 3.489202 16 H 3.956671 3.379515 2.151540 3.492570 4.092064 17 C 2.878488 1.386601 2.400948 3.200248 2.896254 18 H 3.492381 2.151543 3.379524 3.956572 3.170344 19 C 2.263081 3.863060 3.863266 2.263094 3.209002 20 H 3.065487 4.878897 4.879115 3.065498 3.850602 21 H 2.942233 3.923716 3.923889 2.942244 3.937367 22 O 2.264854 3.929502 3.029335 1.392898 3.241682 23 O 1.392899 3.029098 3.929667 2.264870 2.081965 6 7 8 9 10 6 H 0.000000 7 C 4.061192 0.000000 8 H 5.091184 1.098888 0.000000 9 H 4.336004 1.095548 1.748739 0.000000 10 C 3.507508 1.558177 2.183147 2.211001 0.000000 11 H 4.447339 2.183154 2.283818 2.909185 1.098886 12 H 3.525934 2.211013 2.909424 2.367080 1.095545 13 H 2.631047 3.538739 4.218021 4.214479 2.214525 14 H 4.479922 2.214522 2.574176 2.487391 3.538736 15 C 2.896378 2.920332 3.485241 3.843598 2.516977 16 H 3.170563 4.007599 4.523707 4.925124 3.490469 17 C 3.489169 2.516921 2.988698 3.382417 2.920408 18 H 4.091985 3.490423 3.844595 4.285472 4.007680 19 C 3.209030 3.437997 4.434527 2.832719 3.437925 20 H 3.850639 4.506370 5.474532 3.809108 4.506297 21 H 3.937379 3.092951 3.936695 2.350210 3.092884 22 O 2.081971 3.617173 4.672104 3.423910 3.083208 23 O 3.241719 3.083276 4.072525 2.507696 3.617108 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.574121 2.487427 0.000000 14 H 4.218267 4.214233 4.889398 0.000000 15 C 2.989014 3.382347 2.140840 3.386189 0.000000 16 H 3.844896 4.285410 2.468862 4.273645 1.088299 17 C 3.485645 3.843476 3.386192 2.140847 1.407755 18 H 4.524164 4.924982 4.273632 2.468890 2.165176 19 C 4.434307 2.832353 4.285170 4.284826 4.709686 20 H 5.474286 3.808759 5.194534 5.194158 5.723542 21 H 3.936406 2.349966 4.367294 4.366994 4.900714 22 O 4.072348 2.507269 3.185781 4.622986 3.987487 23 O 4.671990 3.423545 4.623252 3.185387 4.373975 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488780 1.088299 0.000000 19 C 5.547486 4.709598 5.547336 0.000000 20 H 6.499653 5.723444 6.499480 1.097997 0.000000 21 H 5.836407 4.900645 5.836291 1.098670 1.800067 22 O 4.656241 4.373936 5.233828 1.424439 2.072090 23 O 5.233922 3.987349 4.656032 1.424429 2.072083 21 22 23 21 H 0.000000 22 O 2.073841 0.000000 23 O 2.073831 2.295842 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 0.758509 -0.694695 -0.970917 2 6 0 -1.193908 -1.364520 0.078360 3 6 0 -1.194146 1.364537 0.078120 4 6 0 0.758501 0.694526 -0.971074 5 1 0 0.506248 -1.344776 -1.792057 6 1 0 0.506198 1.344449 -1.792327 7 6 0 -0.792325 -0.778917 1.416790 8 1 0 -1.507683 -1.141607 2.167972 9 1 0 0.181008 -1.183366 1.715569 10 6 0 -0.792255 0.779260 1.416597 11 1 0 -1.507305 1.142212 2.167943 12 1 0 0.181214 1.183714 1.714917 13 1 0 -1.088856 2.444708 -0.012540 14 1 0 -1.088419 -2.444690 -0.012068 15 6 0 -2.109706 0.703726 -0.726716 16 1 0 -2.649449 1.244128 -1.501982 17 6 0 -2.109577 -0.704028 -0.726603 18 1 0 -2.649193 -1.244652 -1.501803 19 6 0 2.404053 0.000061 0.418701 20 1 0 3.487476 0.000042 0.240401 21 1 0 2.199785 0.000181 1.498214 22 8 0 1.815880 1.147919 -0.185867 23 8 0 1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127516 0.9486919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70398 -0.70042 2 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 3 2PX -0.00015 0.00022 0.00006 0.00041 -0.00036 4 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 5 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 6 3S 0.00119 -0.00192 0.00089 -0.00721 0.01897 7 3PX 0.00079 -0.00077 0.00066 0.00005 0.00024 8 3PY -0.00022 0.00060 0.00057 0.00046 0.00480 9 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 10 4XX -0.00008 0.00009 0.00007 -0.00641 0.00610 11 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 12 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 13 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 15 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 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 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00082 0.00080 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 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 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00001 0.00000 -0.00012 0.70008 0.70432 47 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 48 2PX 0.00025 0.00007 0.00006 0.00041 0.00036 49 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 50 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 51 3S -0.00215 -0.00069 0.00089 -0.00711 -0.01901 52 3PX -0.00110 -0.00008 0.00066 0.00005 -0.00024 53 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 54 3PZ -0.00097 0.00002 0.00080 -0.00079 -0.00265 55 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 56 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 57 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 58 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 59 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 60 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 61 5 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 62 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 63 6 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 64 2S -0.00002 0.00012 0.00039 0.00139 0.00070 65 7 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 66 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 67 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 68 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 69 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 70 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 71 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 72 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 73 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 74 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 76 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 77 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 78 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 79 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 80 8 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 81 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 82 9 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 83 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 87 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0.52970 64 2S 0.30213 65 7 C 1S 1.99220 66 2S 0.68132 67 2PX 0.72499 68 2PY 0.68460 69 2PZ 0.69614 70 3S 0.58934 71 3PX 0.33283 72 3PY 0.27009 73 3PZ 0.28728 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00716 78 4XZ 0.00969 79 4YZ 0.00762 80 8 H 1S 0.52953 81 2S 0.32409 82 9 H 1S 0.53199 83 2S 0.32148 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.52953 100 2S 0.32410 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64895 110 2PY 0.74796 111 2PZ 0.68314 112 3S 0.50002 113 3PX 0.32197 114 3PY 0.20202 115 3PZ 0.30110 116 4XX -0.01176 117 4YY 0.00154 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32195 131 3PY 0.20204 132 3PZ 0.30110 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24766 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54013 157 2S 0.30933 158 21 H 1S 0.54161 159 2S 0.31784 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923714 0.109668 -0.006325 0.490220 0.381034 -0.042178 2 C 0.109668 4.999290 -0.022711 -0.006325 -0.018631 0.001041 3 C -0.006325 -0.022711 4.999248 0.109651 0.001041 -0.018621 4 C 0.490220 -0.006325 0.109651 4.923718 -0.042178 0.381031 5 H 0.381034 -0.018631 0.001041 -0.042178 0.540700 -0.000192 6 H -0.042178 0.001041 -0.018621 0.381031 -0.000192 0.540690 7 C -0.004126 0.374473 -0.033027 -0.014423 0.000462 0.000286 8 H 0.002065 -0.039438 0.002383 0.000341 -0.000059 0.000003 9 H -0.010500 -0.033811 0.001390 0.000554 0.000522 -0.000050 10 C -0.014419 -0.033020 0.374478 -0.004115 0.000286 0.000460 11 H 0.000341 0.002385 -0.039430 0.002064 0.000003 -0.000059 12 H 0.000553 0.001387 -0.033822 -0.010515 -0.000050 0.000523 13 H 0.001099 0.000137 0.361913 -0.008900 -0.000034 -0.000379 14 H -0.008905 0.361915 0.000137 0.001100 -0.000381 -0.000034 15 C -0.022830 -0.043944 0.553434 -0.016884 0.002106 -0.004214 16 H -0.000074 0.006077 -0.052126 0.000631 0.000020 0.000298 17 C -0.016903 0.553400 -0.043943 -0.022839 -0.004215 0.002107 18 H 0.000631 -0.052128 0.006077 -0.000074 0.000298 0.000020 19 C -0.058176 0.000260 0.000260 -0.058174 0.005649 0.005649 20 H 0.003982 -0.000074 -0.000074 0.003983 0.000081 0.000081 21 H 0.004888 0.000715 0.000715 0.004888 -0.000394 -0.000394 22 O -0.039178 -0.000389 -0.010794 0.230650 0.002500 -0.036732 23 O 0.230647 -0.010800 -0.000388 -0.039176 -0.036732 0.002500 7 8 9 10 11 12 1 C -0.004126 0.002065 -0.010500 -0.014419 0.000341 0.000553 2 C 0.374473 -0.039438 -0.033811 -0.033020 0.002385 0.001387 3 C -0.033027 0.002383 0.001390 0.374478 -0.039430 -0.033822 4 C -0.014423 0.000341 0.000554 -0.004115 0.002064 -0.010515 5 H 0.000462 -0.000059 0.000522 0.000286 0.000003 -0.000050 6 H 0.000286 0.000003 -0.000050 0.000460 -0.000059 0.000523 7 C 5.060580 0.375820 0.352751 0.333679 -0.034061 -0.027675 8 H 0.375820 0.602093 -0.042566 -0.034060 -0.012447 0.004406 9 H 0.352751 -0.042566 0.605942 -0.027677 0.004404 -0.012412 10 C 0.333679 -0.034060 -0.027677 5.060600 0.375818 0.352741 11 H -0.034061 -0.012447 0.004404 0.375818 0.602097 -0.042571 12 H -0.027675 0.004406 -0.012412 0.352741 -0.042571 0.605954 13 H 0.005215 -0.000112 -0.000156 -0.051200 -0.000657 -0.000665 14 H -0.051199 -0.000655 -0.000667 0.005215 -0.000112 -0.000156 15 C -0.031229 0.001689 0.001073 -0.023519 -0.005860 0.003492 16 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 17 C -0.023518 -0.005866 0.003494 -0.031232 0.001687 0.001074 18 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 19 C -0.000448 -0.000014 -0.000291 -0.000449 -0.000014 -0.000292 20 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 21 H 0.000521 0.000088 -0.001802 0.000523 0.000088 -0.001806 22 O 0.000321 -0.000028 0.000123 -0.004502 0.000029 0.013086 23 O -0.004492 0.000029 0.013072 0.000320 -0.000028 0.000124 13 14 15 16 17 18 1 C 0.001099 -0.008905 -0.022830 -0.000074 -0.016903 0.000631 2 C 0.000137 0.361915 -0.043944 0.006077 0.553400 -0.052128 3 C 0.361913 0.000137 0.553434 -0.052126 -0.043943 0.006077 4 C -0.008900 0.001100 -0.016884 0.000631 -0.022839 -0.000074 5 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 6 H -0.000379 -0.000034 -0.004214 0.000298 0.002107 0.000020 7 C 0.005215 -0.051199 -0.031229 -0.000156 -0.023518 0.005698 8 H -0.000112 -0.000655 0.001689 -0.000001 -0.005866 -0.000050 9 H -0.000156 -0.000667 0.001073 0.000017 0.003494 -0.000199 10 C -0.051200 0.005215 -0.023519 0.005698 -0.031232 -0.000156 11 H -0.000657 -0.000112 -0.005860 -0.000050 0.001687 -0.000001 12 H -0.000665 -0.000156 0.003492 -0.000199 0.001074 0.000017 13 H 0.613634 -0.000004 -0.042415 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613631 0.007379 -0.000145 -0.042416 -0.007994 15 C -0.042415 0.007379 4.906197 0.367130 0.509929 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624219 -0.051752 -0.007408 17 C 0.007379 -0.042416 0.509929 -0.051752 4.906265 0.367131 18 H -0.000145 -0.007994 -0.051750 -0.007408 0.367131 0.624218 19 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 20 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 21 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 22 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 23 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 19 20 21 22 23 1 C -0.058176 0.003982 0.004888 -0.039178 0.230647 2 C 0.000260 -0.000074 0.000715 -0.000389 -0.010800 3 C 0.000260 -0.000074 0.000715 -0.010794 -0.000388 4 C -0.058174 0.003983 0.004888 0.230650 -0.039176 5 H 0.005649 0.000081 -0.000394 0.002500 -0.036732 6 H 0.005649 0.000081 -0.000394 -0.036732 0.002500 7 C -0.000448 0.000066 0.000521 0.000321 -0.004492 8 H -0.000014 -0.000002 0.000088 -0.000028 0.000029 9 H -0.000291 0.000259 -0.001802 0.000123 0.013072 10 C -0.000449 0.000065 0.000523 -0.004502 0.000320 11 H -0.000014 -0.000002 0.000088 0.000029 -0.000028 12 H -0.000292 0.000259 -0.001806 0.013086 0.000124 13 H -0.000038 0.000000 0.000009 0.000523 -0.000011 14 H -0.000038 0.000000 0.000009 -0.000011 0.000524 15 C -0.000126 0.000006 -0.000062 0.000580 0.000474 16 H 0.000000 0.000000 0.000000 -0.000014 0.000001 17 C -0.000126 0.000006 -0.000062 0.000474 0.000580 18 H 0.000000 0.000000 0.000000 0.000001 -0.000014 19 C 4.669072 0.366228 0.360618 0.255652 0.255655 20 H 0.366228 0.618286 -0.072751 -0.035468 -0.035469 21 H 0.360618 -0.072751 0.665551 -0.050947 -0.050949 22 O 0.255652 -0.035468 -0.050947 8.190559 -0.042486 23 O 0.255655 -0.035469 -0.050949 -0.042486 8.190573 Mulliken charges: 1 1 C 0.074773 2 C -0.149478 3 C -0.149465 4 C 0.074774 5 H 0.168165 6 H 0.168164 7 C -0.285516 8 H 0.146382 9 H 0.146531 10 C -0.285534 11 H 0.146374 12 H 0.146545 13 H 0.122802 14 H 0.122809 15 C -0.110655 16 H 0.115828 17 C -0.110652 18 H 0.115826 19 C 0.199142 20 H 0.150538 21 H 0.140552 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242937 2 C -0.026670 3 C -0.026663 4 C 0.242937 7 C 0.007397 10 C 0.007386 15 C 0.005173 17 C 0.005174 19 C 0.490232 22 O -0.473951 23 O -0.473953 Electronic spatial extent (au): = 1462.8663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3307 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3309 YYYY= -454.0203 ZZZZ= -400.8113 XXXY= 0.0010 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505346942346D+02 E-N=-2.466037891211D+03 KE= 4.958567299487D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643758 1.895236 19 O -0.614529 1.756532 20 O -0.603989 1.457206 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178822 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143040 28 O -0.441043 1.573750 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719108 32 O -0.384147 1.292316 33 O -0.373291 1.575189 34 O -0.355257 2.366498 35 O -0.348819 1.413679 36 O -0.328580 1.796956 37 O -0.319425 1.470150 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940082 45 V 0.112325 0.984515 46 V 0.119133 1.770407 47 V 0.122466 1.842628 48 V 0.123157 0.999988 49 V 0.135170 1.073435 50 V 0.144243 1.535428 51 V 0.145258 1.041202 52 V 0.163942 1.653365 53 V 0.171442 1.388394 54 V 0.177647 1.367801 55 V 0.192700 1.270978 56 V 0.197771 2.353378 57 V 0.203001 1.219664 58 V 0.228887 1.314358 59 V 0.236117 1.143581 60 V 0.242721 1.412677 61 V 0.249115 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479594 64 V 0.326617 1.752317 65 V 0.370133 2.525627 66 V 0.432158 1.929584 67 V 0.473980 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036391 71 V 0.523167 2.095518 72 V 0.546532 2.522550 73 V 0.547871 1.755755 74 V 0.548668 2.108091 75 V 0.568906 2.371580 76 V 0.579344 2.171922 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174644 88 V 0.795747 2.393704 89 V 0.798773 2.614824 90 V 0.810710 2.532995 91 V 0.828474 2.500812 92 V 0.842109 2.285804 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597072 96 V 0.884448 2.489269 97 V 0.885197 2.710965 98 V 0.887089 2.868295 99 V 0.898056 2.577240 100 V 0.913855 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336361 106 V 1.022948 2.836207 107 V 1.027250 2.464876 108 V 1.092088 3.076118 109 V 1.099205 2.654196 110 V 1.114140 2.823567 111 V 1.149207 2.616014 112 V 1.151874 2.999897 113 V 1.189464 2.470873 114 V 1.204054 2.548153 115 V 1.251267 2.394755 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851780 119 V 1.398334 2.557562 120 V 1.427040 2.655113 121 V 1.432163 2.569742 122 V 1.438601 2.643859 123 V 1.475739 2.604534 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848132 128 V 1.661094 2.867849 129 V 1.720442 2.847305 130 V 1.723417 2.956483 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223057 136 V 1.885341 3.369060 137 V 1.908422 3.243950 138 V 1.935620 3.247706 139 V 1.958247 3.419447 140 V 1.976521 3.549610 141 V 1.978378 3.699637 142 V 1.981014 3.551409 143 V 2.000535 3.502414 144 V 2.019366 3.666487 145 V 2.041607 3.521290 146 V 2.088899 3.490911 147 V 2.120238 3.689760 148 V 2.140827 3.517956 149 V 2.160189 3.640538 150 V 2.230128 3.505997 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680226 155 V 2.309614 3.817491 156 V 2.318550 3.601921 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875080 160 V 2.448087 3.771394 161 V 2.451441 3.854193 162 V 2.484078 3.927507 163 V 2.522246 3.909225 164 V 2.545380 4.007371 165 V 2.598899 4.362534 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223226 169 V 2.692959 4.304451 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803898 4.577674 174 V 2.866863 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105760 4.916550 178 V 3.131189 4.838727 179 V 4.006221 10.862461 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394601 183 V 4.268090 10.250240 184 V 4.362069 10.479367 185 V 4.370179 10.258845 186 V 4.448583 10.340599 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552622 Total kinetic energy from orbitals= 4.958567299487D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RB3LYP|6-31G(d)|C9H12O2|ALS15|07-Fe b-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.73 9697145,0.6942329409,-0.998658939|C,1.1762639551,1.3643531437,0.115616 927|C,1.1758985128,-1.3647027665,0.1171611027|C,-0.7399951671,-0.69498 78433,-0.997911256|H,-0.4596617419,1.3437217563,-1.8112196061|H,-0.460 2058032,-1.3455024608,-1.8097373662|C,0.7295110681,0.779712478,1.44008 00033|H,1.4191336948,1.1427518231,2.2147908147|H,-0.2532801017,1.18455 50744,1.705503614|C,0.7290978246,-0.7784643437,1.4408985746|H,1.418245 1916,-1.1410657591,2.2162351169|H,-0.2539947758,-1.1825248738,1.706386 0476|H,1.0734928193,-2.4449120613,0.0236957054|H,1.0741366233,2.444485 125,0.0209700463|C,2.1183038414,-0.7046075527,-0.6566771369|H,2.683837 8694,-1.2456282978,-1.4128926195|C,2.1184865167,0.7031467419,-0.657484 7894|H,2.6841345246,1.2431514349,-1.4143418159|C,-2.4314551341,0.00072 37702,0.3349590259|H,-3.5082277072,0.0008440414,0.1201169298|H,-2.2638 159975,0.0012734856,1.4207636434|O,-1.8234286124,-1.1476502528,-0.2486 224117|O,-1.8229252557,1.1481913963,-0.2498556109||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.488669|RMSD=5.148e-009|RMSF=2.175e-006|Dipole= -0.1110899,-0.0000176,-0.1023005|Quadrupole=-1.0472682,-1.3270388,2.37 4307,-0.0014192,-2.0478254,0.0023924|PG=C01 [X(C9H12O2)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 20 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 08:57:07 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.739697145,0.6942329409,-0.998658939 C,0,1.1762639551,1.3643531437,0.115616927 C,0,1.1758985128,-1.3647027665,0.1171611027 C,0,-0.7399951671,-0.6949878433,-0.997911256 H,0,-0.4596617419,1.3437217563,-1.8112196061 H,0,-0.4602058032,-1.3455024608,-1.8097373662 C,0,0.7295110681,0.779712478,1.4400800033 H,0,1.4191336948,1.1427518231,2.2147908147 H,0,-0.2532801017,1.1845550744,1.705503614 C,0,0.7290978246,-0.7784643437,1.4408985746 H,0,1.4182451916,-1.1410657591,2.2162351169 H,0,-0.2539947758,-1.1825248738,1.7063860476 H,0,1.0734928193,-2.4449120613,0.0236957054 H,0,1.0741366233,2.444485125,0.0209700463 C,0,2.1183038414,-0.7046075527,-0.6566771369 H,0,2.6838378694,-1.2456282978,-1.4128926195 C,0,2.1184865167,0.7031467419,-0.6574847894 H,0,2.6841345246,1.2431514349,-1.4143418159 C,0,-2.4314551341,0.0007237702,0.3349590259 H,0,-3.5082277072,0.0008440414,0.1201169298 H,0,-2.2638159975,0.0012734856,1.4207636434 O,0,-1.8234286124,-1.1476502528,-0.2486224117 O,0,-1.8229252557,1.1481913963,-0.2498556109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R17 R(9,21) 2.3502 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(12,21) 2.35 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8175 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.4757 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 106.8861 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1112 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 108.993 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 114.2774 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 93.7275 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 99.6492 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 98.9722 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 120.2485 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.2228 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 93.7165 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.6559 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 98.9689 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 115.5329 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 120.2527 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2217 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8152 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.1133 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 108.9919 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.4734 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 106.8889 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 114.2779 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.6833 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.4941 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.7312 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.6695 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.2788 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 111.6644 calculate D2E/DX2 analytically ! ! A31 A(7,9,21) 123.5055 calculate D2E/DX2 analytically ! ! A32 A(3,10,7) 112.73 calculate D2E/DX2 analytically ! ! A33 A(3,10,11) 107.6878 calculate D2E/DX2 analytically ! ! A34 A(3,10,12) 109.49 calculate D2E/DX2 analytically ! ! A35 A(7,10,11) 109.2795 calculate D2E/DX2 analytically ! ! A36 A(7,10,12) 111.6655 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 105.6689 calculate D2E/DX2 analytically ! ! A38 A(10,12,21) 123.5194 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2856 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.4544 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7792 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4535 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2863 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.7791 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.0604 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.7872 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.7874 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8871 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8869 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3904 calculate D2E/DX2 analytically ! ! A51 A(9,21,12) 60.4789 calculate D2E/DX2 analytically ! ! A52 A(9,21,19) 104.5082 calculate D2E/DX2 analytically ! ! A53 A(12,21,19) 104.4992 calculate D2E/DX2 analytically ! ! A54 A(4,22,19) 106.8825 calculate D2E/DX2 analytically ! ! A55 A(1,23,19) 106.8821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.4079 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 56.5245 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 166.6019 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 49.9088 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -71.9746 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 51.6565 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -65.0366 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) 173.08 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.1739 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 115.1479 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.1755 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0028 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -143.6754 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -115.1487 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 143.6786 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,19) -109.4372 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,19) 5.666 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,19) 154.4538 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -169.3638 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -54.9336 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 70.0195 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -66.8151 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 47.6151 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) 172.5682 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 87.9912 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -157.5786 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -32.6255 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -65.2531 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 100.8359 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 34.4337 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -159.4774 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) -171.6781 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -5.5892 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 64.9043 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -166.5958 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,22) -51.6502 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.4036 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -49.9036 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 65.0419 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -56.5205 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 71.9795 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,22) -173.075 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -70.0338 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 169.3464 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 54.9167 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) -172.5846 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 66.7957 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -47.6341 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 32.6014 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -88.0184 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 157.5519 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -100.8449 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 65.2451 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 159.4823 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -34.4277 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 5.5856 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) 171.6756 calculate D2E/DX2 analytically ! ! D61 D(1,4,22,19) -5.6666 calculate D2E/DX2 analytically ! ! D62 D(3,4,22,19) 109.4349 calculate D2E/DX2 analytically ! ! D63 D(6,4,22,19) -154.4572 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,21) 101.477 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,21) -142.8034 calculate D2E/DX2 analytically ! ! D66 D(10,7,9,21) -24.0918 calculate D2E/DX2 analytically ! ! D67 D(2,7,10,3) 0.0154 calculate D2E/DX2 analytically ! ! D68 D(2,7,10,11) 119.7195 calculate D2E/DX2 analytically ! ! D69 D(2,7,10,12) -123.7402 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,3) -119.6835 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,11) 0.0206 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,12) 116.561 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,3) 123.7764 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,11) -116.5195 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,12) 0.0209 calculate D2E/DX2 analytically ! ! D76 D(7,9,21,12) 26.0384 calculate D2E/DX2 analytically ! ! D77 D(7,9,21,19) -72.6271 calculate D2E/DX2 analytically ! ! D78 D(3,10,12,21) -101.5001 calculate D2E/DX2 analytically ! ! D79 D(7,10,12,21) 24.0649 calculate D2E/DX2 analytically ! ! D80 D(11,10,12,21) 142.7774 calculate D2E/DX2 analytically ! ! D81 D(10,12,21,9) -26.0271 calculate D2E/DX2 analytically ! ! D82 D(10,12,21,19) 72.6538 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0011 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) -166.1603 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) 166.1634 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0021 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,9) -148.655 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,12) 148.6545 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,9) 90.3247 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,12) 27.6343 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,9) -27.6347 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,12) -90.3251 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,4) 128.3922 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,4) -110.4234 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,4) 9.0724 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,1) -128.3919 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,1) 110.4237 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,1) -9.0722 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 -0.739697 0.694233 -0.998659 2 6 0 1.176264 1.364353 0.115617 3 6 0 1.175899 -1.364703 0.117161 4 6 0 -0.739995 -0.694988 -0.997911 5 1 0 -0.459662 1.343722 -1.811220 6 1 0 -0.460206 -1.345502 -1.809737 7 6 0 0.729511 0.779712 1.440080 8 1 0 1.419134 1.142752 2.214791 9 1 0 -0.253280 1.184555 1.705504 10 6 0 0.729098 -0.778464 1.440899 11 1 0 1.418245 -1.141066 2.216235 12 1 0 -0.253995 -1.182525 1.706386 13 1 0 1.073493 -2.444912 0.023696 14 1 0 1.074137 2.444485 0.020970 15 6 0 2.118304 -0.704608 -0.656677 16 1 0 2.683838 -1.245628 -1.412893 17 6 0 2.118487 0.703147 -0.657485 18 1 0 2.684135 1.243151 -1.414342 19 6 0 -2.431455 0.000724 0.334959 20 1 0 -3.508228 0.000844 0.120117 21 1 0 -2.263816 0.001273 1.420764 22 8 0 -1.823429 -1.147650 -0.248622 23 8 0 -1.822925 1.148191 -0.249856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315508 0.000000 3 C 3.025521 2.729056 0.000000 4 C 1.389221 3.025373 2.315719 0.000000 5 H 1.077270 2.527722 3.705303 2.212780 0.000000 6 H 2.212800 3.705177 2.527873 1.077271 2.689225 7 C 2.848390 1.515122 2.558885 3.205931 3.507590 8 H 3.897176 2.124764 3.278192 4.284925 4.447361 9 H 2.790970 2.145615 3.326274 3.328367 3.526368 10 C 3.205875 2.558905 1.515120 2.848332 4.061169 11 H 4.284925 3.278456 2.124819 3.897143 5.091276 12 H 3.327972 3.326075 2.145558 2.790540 4.335640 13 H 3.766576 3.811760 1.089071 2.719311 4.480092 14 H 2.719011 1.089070 3.811761 3.766362 2.630805 15 C 3.200293 2.400932 1.386607 2.878612 3.489202 16 H 3.956671 3.379515 2.151540 3.492570 4.092064 17 C 2.878488 1.386601 2.400948 3.200248 2.896254 18 H 3.492381 2.151543 3.379524 3.956572 3.170344 19 C 2.263081 3.863060 3.863266 2.263094 3.209002 20 H 3.065487 4.878897 4.879115 3.065498 3.850602 21 H 2.942233 3.923716 3.923889 2.942244 3.937367 22 O 2.264854 3.929502 3.029335 1.392898 3.241682 23 O 1.392899 3.029098 3.929667 2.264870 2.081965 6 7 8 9 10 6 H 0.000000 7 C 4.061192 0.000000 8 H 5.091184 1.098888 0.000000 9 H 4.336004 1.095548 1.748739 0.000000 10 C 3.507508 1.558177 2.183147 2.211001 0.000000 11 H 4.447339 2.183154 2.283818 2.909185 1.098886 12 H 3.525934 2.211013 2.909424 2.367080 1.095545 13 H 2.631047 3.538739 4.218021 4.214479 2.214525 14 H 4.479922 2.214522 2.574176 2.487391 3.538736 15 C 2.896378 2.920332 3.485241 3.843598 2.516977 16 H 3.170563 4.007599 4.523707 4.925124 3.490469 17 C 3.489169 2.516921 2.988698 3.382417 2.920408 18 H 4.091985 3.490423 3.844595 4.285472 4.007680 19 C 3.209030 3.437997 4.434527 2.832719 3.437925 20 H 3.850639 4.506370 5.474532 3.809108 4.506297 21 H 3.937379 3.092951 3.936695 2.350210 3.092884 22 O 2.081971 3.617173 4.672104 3.423910 3.083208 23 O 3.241719 3.083276 4.072525 2.507696 3.617108 11 12 13 14 15 11 H 0.000000 12 H 1.748729 0.000000 13 H 2.574121 2.487427 0.000000 14 H 4.218267 4.214233 4.889398 0.000000 15 C 2.989014 3.382347 2.140840 3.386189 0.000000 16 H 3.844896 4.285410 2.468862 4.273645 1.088299 17 C 3.485645 3.843476 3.386192 2.140847 1.407755 18 H 4.524164 4.924982 4.273632 2.468890 2.165176 19 C 4.434307 2.832353 4.285170 4.284826 4.709686 20 H 5.474286 3.808759 5.194534 5.194158 5.723542 21 H 3.936406 2.349966 4.367294 4.366994 4.900714 22 O 4.072348 2.507269 3.185781 4.622986 3.987487 23 O 4.671990 3.423545 4.623252 3.185387 4.373975 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488780 1.088299 0.000000 19 C 5.547486 4.709598 5.547336 0.000000 20 H 6.499653 5.723444 6.499480 1.097997 0.000000 21 H 5.836407 4.900645 5.836291 1.098670 1.800067 22 O 4.656241 4.373936 5.233828 1.424439 2.072090 23 O 5.233922 3.987349 4.656032 1.424429 2.072083 21 22 23 21 H 0.000000 22 O 2.073841 0.000000 23 O 2.073831 2.295842 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 0.758509 -0.694695 -0.970917 2 6 0 -1.193908 -1.364520 0.078360 3 6 0 -1.194146 1.364537 0.078120 4 6 0 0.758501 0.694526 -0.971074 5 1 0 0.506248 -1.344776 -1.792057 6 1 0 0.506198 1.344449 -1.792327 7 6 0 -0.792325 -0.778917 1.416790 8 1 0 -1.507683 -1.141607 2.167972 9 1 0 0.181008 -1.183366 1.715569 10 6 0 -0.792255 0.779260 1.416597 11 1 0 -1.507305 1.142212 2.167943 12 1 0 0.181214 1.183714 1.714917 13 1 0 -1.088856 2.444708 -0.012540 14 1 0 -1.088419 -2.444690 -0.012068 15 6 0 -2.109706 0.703726 -0.726716 16 1 0 -2.649449 1.244128 -1.501982 17 6 0 -2.109577 -0.704028 -0.726603 18 1 0 -2.649193 -1.244652 -1.501803 19 6 0 2.404053 0.000061 0.418701 20 1 0 3.487476 0.000042 0.240401 21 1 0 2.199785 0.000181 1.498214 22 8 0 1.815880 1.147919 -0.185867 23 8 0 1.815883 -1.147923 -0.185606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100594 1.0127516 0.9486919 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433374581526 -1.312784004822 -1.834767068280 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 1.433374581526 -1.312784004822 -1.834767068280 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 1.433374581526 -1.312784004822 -1.834767068280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433374581526 -1.312784004822 -1.834767068280 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256158840694 -2.578568775872 0.148078719285 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 -2.256158840694 -2.578568775872 0.148078719285 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 -2.256158840694 -2.578568775872 0.148078719285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256158840694 -2.578568775872 0.148078719285 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256609735291 2.578600327917 0.147624486483 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 -2.256609735291 2.578600327917 0.147624486483 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 -2.256609735291 2.578600327917 0.147624486483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256609735291 2.578600327917 0.147624486483 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.433359024889 1.312463239366 -1.835063616666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.433359024889 1.312463239366 -1.835063616666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.433359024889 1.312463239366 -1.835063616666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.433359024889 1.312463239366 -1.835063616666 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.956670245334 -2.541257846799 -3.386496056038 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 0.956670245334 -2.541257846799 -3.386496056038 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.956575871397 2.540640282818 -3.387006310510 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 0.956575871397 2.540640282818 -3.387006310510 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.497277981788 -1.471939842481 2.677345789989 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 -1.497277981788 -1.471939842481 2.677345789989 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 -1.497277981788 -1.471939842481 2.677345789989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.497277981788 -1.471939842481 2.677345789989 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -2.849107408786 -2.157323973434 4.096873401913 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 -2.849107408786 -2.157323973434 4.096873401913 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.342055563416 -2.236238308258 3.241955211582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.342055563416 -2.236238308258 3.241955211582 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497144991241 1.472588101346 2.676980366645 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 C10 Shell 30 SP 3 bf 85 - 88 -1.497144991241 1.472588101346 2.676980366645 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 C10 Shell 31 SP 1 bf 89 - 92 -1.497144991241 1.472588101346 2.676980366645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497144991241 1.472588101346 2.676980366645 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.848393980439 2.158466924704 4.096817695449 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 -2.848393980439 2.158466924704 4.096817695449 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.342444799375 2.236894856805 3.240723675408 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 0.342444799375 2.236894856805 3.240723675408 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.057640476400 4.619828013280 -0.023696568541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.057640476400 4.619828013280 -0.023696568541 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.056814630584 -4.619795059585 -0.022804821835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.056814630584 -4.619795059585 -0.022804821835 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.986766554636 1.329850216608 -1.373293776247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.986766554636 1.329850216608 -1.373293776247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.986766554636 1.329850216608 -1.373293776247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.986766554636 1.329850216608 -1.373293776247 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.006732455512 2.351061179535 -2.838334957397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.006732455512 2.351061179535 -2.838334957397 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.986522236917 -1.330420303127 -1.373080067434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.986522236917 -1.330420303127 -1.373080067434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.986522236917 -1.330420303127 -1.373080067434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.986522236917 -1.330420303127 -1.373080067434 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.006249492996 -2.352051714174 -2.837995765301 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 -5.006249492996 -2.352051714174 -2.837995765301 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.543001254554 0.000115437794 0.791229426246 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 C19 Shell 54 SP 3 bf 142 - 145 4.543001254554 0.000115437794 0.791229426246 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 C19 Shell 55 SP 1 bf 146 - 149 4.543001254554 0.000115437794 0.791229426246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.543001254554 0.000115437794 0.791229426246 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 6.590374014262 0.000080239053 0.454291132397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 6.590374014262 0.000080239053 0.454291132397 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.156991187515 0.000341140733 2.831214414638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.156991187515 0.000341140733 2.831214414638 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431516189220 2.169251824471 -0.351238650965 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431516189220 2.169251824471 -0.351238650965 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431516189220 2.169251824471 -0.351238650965 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431516189220 2.169251824471 -0.351238650965 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431521265906 -2.169260838851 -0.350744675522 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431521265906 -2.169260838851 -0.350744675522 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431521265906 -2.169260838851 -0.350744675522 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431521265906 -2.169260838851 -0.350744675522 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5346942346 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:\Computational Labs\Transition States - 3rd Year\Exercise2\exo_guessts_tsberny_b3lyp.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.65D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.70403 -0.70037 2 2S -0.00008 0.00030 -0.00038 0.03470 -0.03551 3 2PX -0.00015 0.00022 0.00006 0.00041 -0.00036 4 2PY 0.00005 -0.00015 -0.00014 -0.00024 -0.00010 5 2PZ -0.00012 0.00017 0.00002 0.00061 -0.00067 6 3S 0.00120 -0.00191 0.00089 -0.00721 0.01897 7 3PX 0.00080 -0.00077 0.00066 0.00005 0.00024 8 3PY -0.00022 0.00060 0.00057 0.00046 0.00480 9 3PZ 0.00075 -0.00060 0.00080 -0.00081 0.00264 10 4XX -0.00008 0.00009 0.00007 -0.00641 0.00609 11 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 12 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 13 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 14 4XZ -0.00004 0.00006 0.00018 0.00019 -0.00019 15 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 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 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00083 0.00080 -0.00079 0.00149 -0.00368 22 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 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 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00009 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00001 0.00000 -0.00012 0.70003 0.70437 47 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 48 2PX 0.00025 0.00007 0.00006 0.00041 0.00036 49 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 50 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 51 3S -0.00215 -0.00070 0.00089 -0.00710 -0.01901 52 3PX -0.00110 -0.00008 0.00066 0.00005 -0.00024 53 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 54 3PZ -0.00097 0.00002 0.00080 -0.00079 -0.00265 55 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 56 4YY 0.00014 -0.00005 -0.00003 -0.00643 -0.00591 57 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 58 4XY 0.00006 0.00005 -0.00004 0.00009 -0.00002 59 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 60 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 61 5 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 62 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 63 6 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 64 2S -0.00002 0.00012 0.00039 0.00139 0.00070 65 7 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 66 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 67 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 68 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 69 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 70 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 71 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 72 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 73 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 74 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 75 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 76 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 77 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 78 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 79 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 80 8 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 81 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 82 9 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 83 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 87 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 88 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 89 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 90 3PX 0.00008 0.00009 0.00001 0.00054 0.00141 91 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 92 3PZ 0.00045 -0.00007 -0.00041 -0.00027 -0.00057 93 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 94 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 98 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 99 11 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 100 2S -0.00012 0.00001 0.00012 0.00049 0.00083 101 12 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 102 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 103 13 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 104 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 105 14 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 106 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 107 15 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 108 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 109 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 110 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 111 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 112 3S -0.00117 -0.00011 0.00019 0.00041 -0.00110 113 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 114 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 115 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 116 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 117 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 118 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 119 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 121 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 123 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 125 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 126 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 127 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 128 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 129 3S 0.00083 -0.00083 0.00019 0.00040 0.00110 130 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 131 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 132 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 133 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 134 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 135 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 136 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 137 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 138 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 139 18 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 140 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 141 19 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 142 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 143 2PX -0.00005 -0.00015 -0.00077 -0.00008 0.00000 144 2PY 0.00040 -0.00014 0.00000 0.00000 -0.00008 145 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 146 3S 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3PX -0.00037 -0.00005 0.00053 -0.00028 -0.00045 167 3PY -0.00030 -0.00025 0.00039 0.00072 -0.00031 168 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 169 4XX -0.00745 -0.00347 -0.00010 -0.00015 -0.00038 170 4YY -0.00750 -0.00356 -0.00050 -0.00004 -0.00038 171 4ZZ -0.00746 -0.00347 -0.00002 -0.00008 -0.00034 172 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 173 4XZ -0.00003 -0.00004 -0.00020 -0.00032 -0.00038 174 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 175 23 O 1S -0.42129 0.89888 -0.00007 -0.00003 0.00014 176 2S -0.01086 0.02333 0.00001 0.00009 0.00035 177 2PX 0.00011 -0.00024 -0.00009 0.00008 -0.00006 178 2PY -0.00039 0.00079 0.00000 0.00004 0.00003 179 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 180 3S -0.00577 0.01187 0.00114 0.00001 -0.00352 181 3PX 0.00025 -0.00028 0.00053 -0.00028 0.00045 182 3PY -0.00008 0.00038 -0.00039 -0.00072 -0.00031 183 3PZ 0.00007 -0.00014 0.00039 -0.00014 -0.00008 184 4XX 0.00351 -0.00743 -0.00010 -0.00015 0.00038 185 4YY 0.00349 -0.00753 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2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32195 131 3PY 0.20204 132 3PZ 0.30110 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24766 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54013 157 2S 0.30933 158 21 H 1S 0.54161 159 2S 0.31784 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96358 164 2PZ 1.01234 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55961 168 3PZ 0.56877 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96356 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55959 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923714 0.109668 -0.006325 0.490220 0.381034 -0.042178 2 C 0.109668 4.999289 -0.022711 -0.006325 -0.018631 0.001041 3 C -0.006325 -0.022711 4.999249 0.109651 0.001041 -0.018621 4 C 0.490220 -0.006325 0.109651 4.923717 -0.042178 0.381031 5 H 0.381034 -0.018631 0.001041 -0.042178 0.540700 -0.000192 6 H -0.042178 0.001041 -0.018621 0.381031 -0.000192 0.540690 7 C -0.004126 0.374473 -0.033027 -0.014423 0.000462 0.000286 8 H 0.002065 -0.039438 0.002383 0.000341 -0.000059 0.000003 9 H -0.010500 -0.033811 0.001390 0.000554 0.000522 -0.000050 10 C -0.014419 -0.033020 0.374478 -0.004115 0.000286 0.000460 11 H 0.000341 0.002385 -0.039430 0.002064 0.000003 -0.000059 12 H 0.000553 0.001387 -0.033822 -0.010515 -0.000050 0.000523 13 H 0.001099 0.000137 0.361913 -0.008900 -0.000034 -0.000379 14 H -0.008905 0.361915 0.000137 0.001100 -0.000381 -0.000034 15 C -0.022830 -0.043944 0.553434 -0.016884 0.002106 -0.004214 16 H -0.000074 0.006077 -0.052126 0.000631 0.000020 0.000298 17 C -0.016903 0.553400 -0.043943 -0.022839 -0.004215 0.002107 18 H 0.000631 -0.052128 0.006077 -0.000074 0.000298 0.000020 19 C -0.058176 0.000260 0.000260 -0.058174 0.005649 0.005649 20 H 0.003982 -0.000074 -0.000074 0.003983 0.000081 0.000081 21 H 0.004888 0.000715 0.000715 0.004888 -0.000394 -0.000394 22 O -0.039178 -0.000389 -0.010794 0.230651 0.002500 -0.036732 23 O 0.230647 -0.010800 -0.000388 -0.039176 -0.036732 0.002500 7 8 9 10 11 12 1 C -0.004126 0.002065 -0.010500 -0.014419 0.000341 0.000553 2 C 0.374473 -0.039438 -0.033811 -0.033020 0.002385 0.001387 3 C -0.033027 0.002383 0.001390 0.374478 -0.039430 -0.033822 4 C -0.014423 0.000341 0.000554 -0.004115 0.002064 -0.010515 5 H 0.000462 -0.000059 0.000522 0.000286 0.000003 -0.000050 6 H 0.000286 0.000003 -0.000050 0.000460 -0.000059 0.000523 7 C 5.060580 0.375820 0.352751 0.333679 -0.034061 -0.027675 8 H 0.375820 0.602093 -0.042566 -0.034060 -0.012447 0.004406 9 H 0.352751 -0.042566 0.605942 -0.027677 0.004404 -0.012412 10 C 0.333679 -0.034060 -0.027677 5.060600 0.375818 0.352741 11 H -0.034061 -0.012447 0.004404 0.375818 0.602097 -0.042571 12 H -0.027675 0.004406 -0.012412 0.352741 -0.042571 0.605954 13 H 0.005215 -0.000112 -0.000156 -0.051200 -0.000657 -0.000665 14 H -0.051199 -0.000655 -0.000667 0.005215 -0.000112 -0.000156 15 C -0.031229 0.001689 0.001073 -0.023519 -0.005860 0.003492 16 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 17 C -0.023518 -0.005866 0.003494 -0.031232 0.001687 0.001074 18 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 19 C -0.000448 -0.000014 -0.000291 -0.000449 -0.000014 -0.000292 20 H 0.000066 -0.000002 0.000259 0.000065 -0.000002 0.000259 21 H 0.000521 0.000088 -0.001802 0.000523 0.000088 -0.001806 22 O 0.000321 -0.000028 0.000123 -0.004502 0.000029 0.013086 23 O -0.004492 0.000029 0.013072 0.000320 -0.000028 0.000124 13 14 15 16 17 18 1 C 0.001099 -0.008905 -0.022830 -0.000074 -0.016903 0.000631 2 C 0.000137 0.361915 -0.043944 0.006077 0.553400 -0.052128 3 C 0.361913 0.000137 0.553434 -0.052126 -0.043943 0.006077 4 C -0.008900 0.001100 -0.016884 0.000631 -0.022839 -0.000074 5 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 6 H -0.000379 -0.000034 -0.004214 0.000298 0.002107 0.000020 7 C 0.005215 -0.051199 -0.031229 -0.000156 -0.023518 0.005698 8 H -0.000112 -0.000655 0.001689 -0.000001 -0.005866 -0.000050 9 H -0.000156 -0.000667 0.001073 0.000017 0.003494 -0.000199 10 C -0.051200 0.005215 -0.023519 0.005698 -0.031232 -0.000156 11 H -0.000657 -0.000112 -0.005860 -0.000050 0.001687 -0.000001 12 H -0.000665 -0.000156 0.003492 -0.000199 0.001074 0.000017 13 H 0.613633 -0.000004 -0.042415 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613631 0.007379 -0.000145 -0.042416 -0.007994 15 C -0.042415 0.007379 4.906198 0.367130 0.509929 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624219 -0.051752 -0.007408 17 C 0.007379 -0.042416 0.509929 -0.051752 4.906266 0.367131 18 H -0.000145 -0.007994 -0.051750 -0.007408 0.367131 0.624218 19 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 20 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 21 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 22 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 23 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 19 20 21 22 23 1 C -0.058176 0.003982 0.004888 -0.039178 0.230647 2 C 0.000260 -0.000074 0.000715 -0.000389 -0.010800 3 C 0.000260 -0.000074 0.000715 -0.010794 -0.000388 4 C -0.058174 0.003983 0.004888 0.230651 -0.039176 5 H 0.005649 0.000081 -0.000394 0.002500 -0.036732 6 H 0.005649 0.000081 -0.000394 -0.036732 0.002500 7 C -0.000448 0.000066 0.000521 0.000321 -0.004492 8 H -0.000014 -0.000002 0.000088 -0.000028 0.000029 9 H -0.000291 0.000259 -0.001802 0.000123 0.013072 10 C -0.000449 0.000065 0.000523 -0.004502 0.000320 11 H -0.000014 -0.000002 0.000088 0.000029 -0.000028 12 H -0.000292 0.000259 -0.001806 0.013086 0.000124 13 H -0.000038 0.000000 0.000009 0.000523 -0.000011 14 H -0.000038 0.000000 0.000009 -0.000011 0.000524 15 C -0.000126 0.000006 -0.000062 0.000580 0.000474 16 H 0.000000 0.000000 0.000000 -0.000014 0.000001 17 C -0.000126 0.000006 -0.000062 0.000474 0.000580 18 H 0.000000 0.000000 0.000000 0.000001 -0.000014 19 C 4.669072 0.366228 0.360618 0.255652 0.255656 20 H 0.366228 0.618286 -0.072751 -0.035468 -0.035469 21 H 0.360618 -0.072751 0.665551 -0.050947 -0.050949 22 O 0.255652 -0.035468 -0.050947 8.190559 -0.042486 23 O 0.255656 -0.035469 -0.050949 -0.042486 8.190573 Mulliken charges: 1 1 C 0.074773 2 C -0.149478 3 C -0.149465 4 C 0.074774 5 H 0.168165 6 H 0.168163 7 C -0.285516 8 H 0.146382 9 H 0.146531 10 C -0.285534 11 H 0.146374 12 H 0.146545 13 H 0.122802 14 H 0.122809 15 C -0.110655 16 H 0.115828 17 C -0.110653 18 H 0.115827 19 C 0.199142 20 H 0.150538 21 H 0.140552 22 O -0.473951 23 O -0.473953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242937 2 C -0.026669 3 C -0.026664 4 C 0.242938 7 C 0.007397 10 C 0.007386 15 C 0.005173 17 C 0.005174 19 C 0.490232 22 O -0.473951 23 O -0.473953 APT charges: 1 1 C 0.345730 2 C 0.123538 3 C 0.123489 4 C 0.345745 5 H 0.008168 6 H 0.008172 7 C 0.068950 8 H -0.041898 9 H -0.021304 10 C 0.068938 11 H -0.041896 12 H -0.021292 13 H -0.027094 14 H -0.027086 15 C -0.099143 16 H 0.001912 17 C -0.099232 18 H 0.001912 19 C 0.788417 20 H -0.078333 21 H -0.070689 22 O -0.678530 23 O -0.678473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353898 2 C 0.096452 3 C 0.096395 4 C 0.353917 7 C 0.005748 10 C 0.005750 15 C -0.097231 17 C -0.097320 19 C 0.639394 22 O -0.678530 23 O -0.678473 Electronic spatial extent (au): = 1462.8663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0620 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3308 YYY= -0.0014 ZZZ= -4.5902 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3310 YYYY= -454.0204 ZZZZ= -400.8114 XXXY= 0.0010 XXXZ= 25.2475 YYYX= -0.0022 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3034 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0008 N-N= 6.505346942346D+02 E-N=-2.466037881477D+03 KE= 4.958567272771D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473755 17 O -0.728678 1.513929 18 O -0.643757 1.895235 19 O -0.614529 1.756531 20 O -0.603989 1.457207 21 O -0.584676 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178821 24 O -0.494177 0.996033 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143034 28 O -0.441043 1.573755 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292319 33 O -0.373291 1.575187 34 O -0.355256 2.366499 35 O -0.348819 1.413679 36 O -0.328580 1.796956 37 O -0.319425 1.470151 38 O -0.317080 1.391308 39 O -0.286259 1.368460 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083786 0.940082 45 V 0.112325 0.984515 46 V 0.119133 1.770405 47 V 0.122466 1.842630 48 V 0.123157 0.999988 49 V 0.135170 1.073435 50 V 0.144243 1.535427 51 V 0.145258 1.041202 52 V 0.163942 1.653366 53 V 0.171442 1.388393 54 V 0.177647 1.367801 55 V 0.192701 1.270978 56 V 0.197771 2.353378 57 V 0.203001 1.219664 58 V 0.228887 1.314358 59 V 0.236117 1.143582 60 V 0.242721 1.412677 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313625 1.479594 64 V 0.326617 1.752317 65 V 0.370133 2.525627 66 V 0.432158 1.929584 67 V 0.473981 1.814292 68 V 0.477971 1.842659 69 V 0.491401 1.616043 70 V 0.508307 2.036391 71 V 0.523167 2.095518 72 V 0.546532 2.522550 73 V 0.547871 1.755755 74 V 0.548668 2.108092 75 V 0.568907 2.371580 76 V 0.579344 2.171922 77 V 0.607435 2.323819 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636306 2.358908 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579566 87 V 0.775363 2.174644 88 V 0.795747 2.393704 89 V 0.798773 2.614824 90 V 0.810710 2.532995 91 V 0.828474 2.500812 92 V 0.842110 2.285804 93 V 0.854432 2.766063 94 V 0.864505 2.706409 95 V 0.880606 2.597072 96 V 0.884448 2.489268 97 V 0.885197 2.710965 98 V 0.887089 2.868295 99 V 0.898056 2.577241 100 V 0.913855 2.700552 101 V 0.937166 2.656035 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336361 106 V 1.022948 2.836207 107 V 1.027250 2.464876 108 V 1.092088 3.076118 109 V 1.099205 2.654196 110 V 1.114140 2.823568 111 V 1.149207 2.616014 112 V 1.151874 2.999897 113 V 1.189464 2.470873 114 V 1.204054 2.548153 115 V 1.251267 2.394756 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370460 2.851780 119 V 1.398335 2.557562 120 V 1.427040 2.655114 121 V 1.432163 2.569741 122 V 1.438601 2.643859 123 V 1.475739 2.604534 124 V 1.492042 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848132 128 V 1.661094 2.867849 129 V 1.720442 2.847305 130 V 1.723417 2.956483 131 V 1.758450 2.890036 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080342 135 V 1.877782 3.223057 136 V 1.885341 3.369060 137 V 1.908422 3.243950 138 V 1.935620 3.247706 139 V 1.958247 3.419447 140 V 1.976521 3.549610 141 V 1.978379 3.699629 142 V 1.981014 3.551417 143 V 2.000535 3.502414 144 V 2.019366 3.666487 145 V 2.041607 3.521290 146 V 2.088899 3.490911 147 V 2.120238 3.689760 148 V 2.140827 3.517956 149 V 2.160189 3.640538 150 V 2.230128 3.505997 151 V 2.254877 3.549650 152 V 2.262028 3.557637 153 V 2.279913 3.600190 154 V 2.291931 3.680225 155 V 2.309614 3.817492 156 V 2.318550 3.601921 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875080 160 V 2.448087 3.771394 161 V 2.451442 3.854192 162 V 2.484078 3.927507 163 V 2.522246 3.909225 164 V 2.545380 4.007371 165 V 2.598900 4.362534 166 V 2.627404 4.427862 167 V 2.645181 4.262201 168 V 2.675687 4.223225 169 V 2.692959 4.304452 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803898 4.577674 174 V 2.866864 4.485886 175 V 2.879951 4.651923 176 V 2.944564 4.768116 177 V 3.105761 4.916549 178 V 3.131189 4.838727 179 V 4.006221 10.862461 180 V 4.105776 10.794555 181 V 4.127667 10.147715 182 V 4.252022 10.394602 183 V 4.268090 10.250240 184 V 4.362069 10.479367 185 V 4.370179 10.258845 186 V 4.448583 10.340599 187 V 4.489350 10.367748 188 V 4.649656 10.705345 189 V 4.874521 11.552622 Total kinetic energy from orbitals= 4.958567272771D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 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 --- -528.8216 -6.6107 0.0003 0.0005 0.0007 1.1733 Low frequencies --- 12.4770 98.5350 123.3715 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5930812 5.1133341 9.0022242 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 -- -528.8215 98.5302 123.3680 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 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 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 5 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 6 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 7 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 8 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 9 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 10 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 13 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 14 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 15 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 16 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 17 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 18 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 19 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 20 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1428 173.0650 200.1008 Red. masses -- 4.5151 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4419 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 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 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 5 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 8 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 9 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 10 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 13 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 14 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 15 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 16 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 17 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 18 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 19 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 20 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 21 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 23 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.2594 278.3732 369.6637 Red. masses -- 6.9577 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 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 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 5 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 6 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 7 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 8 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 9 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 10 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 11 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 12 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 13 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 14 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 15 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 17 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 19 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 20 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 10 11 12 A A A Frequencies -- 507.8230 539.4787 592.9145 Red. masses -- 4.7176 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5666 0.8390 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 2 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 4 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 5 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 6 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 7 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 8 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 9 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 10 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 11 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 12 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 13 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 14 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 15 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 16 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 17 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 18 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 23 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6407 707.3967 745.7544 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5965 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 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 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 5 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 6 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 7 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 8 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 9 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 10 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 12 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 13 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 14 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 15 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 16 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 17 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 18 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 19 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 20 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8986 811.9928 834.9247 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7269 0.0033 19.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 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 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 5 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 6 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 7 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 8 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 9 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.02 -0.05 10 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 11 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 12 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 13 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 14 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 15 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 16 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 17 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 -0.06 -0.01 0.00 18 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 19 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 20 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 23 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1804 855.6479 875.8246 Red. masses -- 2.2467 1.4309 3.2614 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 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 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 5 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 6 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 7 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 8 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 9 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 10 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 11 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 12 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 13 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 14 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 15 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 16 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 17 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 18 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 19 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8034 948.6737 961.8719 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6127 48.4254 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 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 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 5 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 6 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 7 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 8 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 9 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 10 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 13 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 14 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 15 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 16 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 17 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 18 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 19 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 20 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 23 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0748 1012.0950 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9682 19.6771 7.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 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 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 5 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 6 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 7 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 8 1 0.06 -0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 9 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 10 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 11 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 12 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 13 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.34 14 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 15 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 16 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 17 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 18 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 19 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 21 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6332 1071.1424 Red. masses -- 2.7683 1.9941 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1907 5.9460 96.9471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 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 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 5 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 6 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 7 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 8 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 9 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 10 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 11 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 12 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 13 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 14 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 15 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 16 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 17 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 18 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 19 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 20 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 21 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 22 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 23 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3056 1111.4546 1158.1958 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6396 0.6254 6.9889 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 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 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 5 1 0.58 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 6 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 7 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 8 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 9 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 10 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 11 1 0.05 0.01 0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 12 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 13 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 14 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 15 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 17 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 19 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 20 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 21 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 22 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 23 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5426 1184.7827 1206.1931 Red. masses -- 1.1409 1.1724 1.8402 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0241 0.0018 208.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 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 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 5 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 6 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 7 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 8 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 9 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 10 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 11 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 12 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 13 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 14 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 15 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 16 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 17 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 18 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 19 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 20 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 21 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1308 1236.3043 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2969 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -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 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 5 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 6 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 7 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 8 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 9 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 11 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 12 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 13 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 14 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 19 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 22 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 23 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2833 1318.7108 1371.3556 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 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 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 5 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 6 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 8 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 9 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 10 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 11 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 12 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 13 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 14 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 15 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 16 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 17 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 18 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4383 1453.8206 1464.5495 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0461 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 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 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 5 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 6 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 7 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 8 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 9 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 10 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 11 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 13 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 14 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 15 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 16 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 17 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 18 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 19 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 20 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8107 1521.1471 1540.2826 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0276 1.3330 6.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 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 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 5 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 6 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 7 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 8 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 9 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 10 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 11 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 12 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 13 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 14 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 15 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 16 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 17 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 18 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 19 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5844 1583.0465 1601.7098 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0772 7.1229 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 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 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 8 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 9 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 10 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 11 1 0.28 0.09 0.22 0.04 0.03 0.03 0.11 0.07 0.09 12 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 13 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 14 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 15 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 16 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 17 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 18 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 19 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4181 3020.9022 3036.3411 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5767 106.6157 72.4740 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 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 8 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 9 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 10 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 11 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2208 3069.1166 3087.3842 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5397 7.6584 35.9176 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 -0.06 0.02 -0.01 -0.06 0.02 0.00 8 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 9 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 10 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 11 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 12 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 13 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 14 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4895 3159.2508 3171.8840 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9199 5.7973 49.5596 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 0.01 -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 0.00 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 -0.01 0.00 0.01 0.01 0.00 -0.01 9 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 12 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 13 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 14 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 15 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 16 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 17 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 18 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8080 3290.9058 3307.6443 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7683 0.0858 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 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 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 5 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 6 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861311782.017691902.34703 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69932 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.42 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429070D-73 -73.367472 -168.934848 Total V=0 0.689676D+16 15.838645 36.469829 Vib (Bot) 0.908484D-87 -87.041683 -200.420881 Vib (Bot) 1 0.208348D+01 0.318789 0.734039 Vib (Bot) 2 0.165518D+01 0.218845 0.503909 Vib (Bot) 3 0.150654D+01 0.177980 0.409814 Vib (Bot) 4 0.116328D+01 0.065684 0.151242 Vib (Bot) 5 0.996436D+00 -0.001550 -0.003570 Vib (Bot) 6 0.801187D+00 -0.096266 -0.221661 Vib (Bot) 7 0.691254D+00 -0.160363 -0.369249 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708033 Vib (Bot) 9 0.321389D+00 -0.492970 -1.135104 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146028D+03 2.164435 4.983795 Vib (V=0) 1 0.264264D+01 0.422037 0.971777 Vib (V=0) 2 0.222905D+01 0.348120 0.801575 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176618D+01 0.247035 0.568820 Vib (V=0) 5 0.161485D+01 0.208132 0.479241 Vib (V=0) 6 0.144440D+01 0.159689 0.367697 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008926 0.000003388 0.000000990 2 6 -0.000004884 0.000000242 0.000000722 3 6 0.000003042 0.000004425 -0.000001736 4 6 -0.000002477 -0.000002028 -0.000001890 5 1 0.000000483 0.000000710 -0.000000772 6 1 0.000001328 0.000000702 0.000000973 7 6 0.000000571 0.000000015 0.000004105 8 1 -0.000001425 0.000000320 0.000001348 9 1 0.000000665 0.000001138 -0.000002293 10 6 -0.000000139 -0.000001321 -0.000001264 11 1 0.000001317 -0.000000585 -0.000000217 12 1 -0.000000413 -0.000000958 0.000002720 13 1 -0.000001359 0.000000320 -0.000001730 14 1 0.000001519 0.000000176 -0.000001349 15 6 -0.000004096 -0.000001801 0.000005214 16 1 -0.000000849 0.000000086 -0.000000791 17 6 0.000004062 -0.000000576 -0.000001608 18 1 -0.000000587 -0.000000339 -0.000000322 19 6 -0.000002241 -0.000001438 -0.000000470 20 1 0.000000387 -0.000000626 -0.000000212 21 1 -0.000000197 -0.000000544 -0.000001978 22 8 -0.000001188 -0.000002814 0.000002244 23 8 -0.000002446 0.000001508 -0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008926 RMS 0.000002167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004924 RMS 0.000000888 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 -0.56541 -0.56535 0.16959 -0.16958 -0.14496 D63 D13 D11 R2 D33 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 74.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R2 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R3 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R4 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R5 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37607 0.00000 0.00000 -0.00017 -0.00017 4.37590 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R17 4.44125 0.00000 0.00000 -0.00009 -0.00009 4.44116 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R20 4.44079 0.00000 0.00000 0.00037 0.00037 4.44116 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R26 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R27 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 A1 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A2 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A3 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A4 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A5 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A6 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A7 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A8 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A12 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A13 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A14 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A15 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A18 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A19 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A20 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A21 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A22 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A23 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A24 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A25 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A26 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A27 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A28 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A29 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A31 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A32 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A33 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A34 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A35 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A36 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A37 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A38 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A52 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 A53 1.82385 0.00000 0.00000 0.00013 0.00013 1.82398 A54 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 D1 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D2 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D3 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D4 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D5 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D6 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D7 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D8 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D9 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D12 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D13 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D14 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -2.50761 0.00000 0.00000 -0.00003 -0.00003 -2.50764 D16 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D17 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50765 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D20 0.09889 0.00000 0.00000 0.00003 0.00003 0.09893 D21 2.69573 0.00000 0.00000 0.00007 0.00007 2.69579 D22 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D23 -0.95877 0.00000 0.00000 0.00013 0.00013 -0.95864 D24 1.22207 0.00000 0.00000 0.00011 0.00011 1.22219 D25 -1.16614 0.00000 0.00000 0.00014 0.00014 -1.16600 D26 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D27 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D28 1.53574 0.00000 0.00000 0.00023 0.00023 1.53597 D29 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D30 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D31 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D32 1.75992 0.00000 0.00000 0.00001 0.00001 1.75993 D33 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D34 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D35 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D36 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D37 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D38 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D39 -0.90147 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D40 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D41 -0.87098 0.00000 0.00000 -0.00004 -0.00004 -0.87102 D42 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D43 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D44 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D45 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D46 -1.22232 0.00000 0.00000 0.00013 0.00013 -1.22219 D47 2.95565 0.00000 0.00000 0.00016 0.00016 2.95581 D48 0.95848 0.00000 0.00000 0.00016 0.00016 0.95864 D49 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D50 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D51 -0.83137 0.00000 0.00000 0.00019 0.00019 -0.83118 D52 0.56900 0.00000 0.00000 0.00020 0.00020 0.56920 D53 -1.53621 0.00000 0.00000 0.00023 0.00023 -1.53598 D54 2.74980 0.00000 0.00000 0.00023 0.00023 2.75003 D55 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D56 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D57 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D58 -0.60088 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D59 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D60 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D61 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D62 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D63 -2.69579 0.00000 0.00000 -0.00001 -0.00001 -2.69580 D64 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D65 -2.49239 0.00000 0.00000 0.00015 0.00015 -2.49224 D66 -0.42048 0.00000 0.00000 0.00016 0.00016 -0.42032 D67 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00000 D68 2.08950 0.00000 0.00000 -0.00031 -0.00031 2.08919 D69 -2.15967 0.00000 0.00000 -0.00031 -0.00031 -2.15999 D70 -2.08887 0.00000 0.00000 -0.00031 -0.00031 -2.08918 D71 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D72 2.03437 0.00000 0.00000 -0.00036 -0.00036 2.03402 D73 2.16031 0.00000 0.00000 -0.00031 -0.00031 2.16000 D74 -2.03365 0.00000 0.00000 -0.00036 -0.00036 -2.03401 D75 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D76 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D77 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D78 -1.77151 0.00000 0.00000 0.00027 0.00027 -1.77124 D79 0.42001 0.00000 0.00000 0.00030 0.00030 0.42031 D80 2.49194 0.00000 0.00000 0.00029 0.00029 2.49223 D81 -0.45426 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D82 1.26805 0.00000 0.00000 -0.00028 -0.00028 1.26777 D83 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D84 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D85 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D86 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D87 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 D88 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D89 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D90 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D91 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D92 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D93 2.24087 0.00000 0.00000 0.00005 0.00005 2.24092 D94 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D95 0.15834 0.00000 0.00000 0.00004 0.00004 0.15839 D96 -2.24086 0.00000 0.00000 -0.00006 -0.00006 -2.24092 D97 1.92726 0.00000 0.00000 -0.00006 -0.00006 1.92720 D98 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.472969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3155 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,23) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(4,22) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R17 R(9,21) 2.3502 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0989 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R20 R(12,21) 2.35 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,20) 1.098 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0987 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8175 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.4757 -DE/DX = 0.0 ! ! A3 A(2,1,23) 106.8861 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1112 -DE/DX = 0.0 ! ! A5 A(4,1,23) 108.993 -DE/DX = 0.0 ! ! A6 A(5,1,23) 114.2774 -DE/DX = 0.0 ! ! A7 A(1,2,7) 93.7275 -DE/DX = 0.0 ! ! A8 A(1,2,14) 99.6492 -DE/DX = 0.0 ! ! A9 A(1,2,17) 98.9722 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.5325 -DE/DX = 0.0 ! ! A11 A(7,2,17) 120.2485 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2228 -DE/DX = 0.0 ! ! A13 A(4,3,10) 93.7165 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.6559 -DE/DX = 0.0 ! ! A15 A(4,3,15) 98.9689 -DE/DX = 0.0 ! ! A16 A(10,3,13) 115.5329 -DE/DX = 0.0 ! ! A17 A(10,3,15) 120.2527 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2217 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.8152 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.1133 -DE/DX = 0.0 ! ! A21 A(1,4,22) 108.9919 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4734 -DE/DX = 0.0 ! ! A23 A(3,4,22) 106.8889 -DE/DX = 0.0 ! ! A24 A(6,4,22) 114.2779 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.6833 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.4941 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.7312 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.6695 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.2788 -DE/DX = 0.0 ! ! A30 A(9,7,10) 111.6644 -DE/DX = 0.0 ! ! A31 A(7,9,21) 123.5055 -DE/DX = 0.0 ! ! A32 A(3,10,7) 112.73 -DE/DX = 0.0 ! ! A33 A(3,10,11) 107.6878 -DE/DX = 0.0 ! ! A34 A(3,10,12) 109.49 -DE/DX = 0.0 ! ! A35 A(7,10,11) 109.2795 -DE/DX = 0.0 ! ! A36 A(7,10,12) 111.6655 -DE/DX = 0.0 ! ! A37 A(11,10,12) 105.6689 -DE/DX = 0.0 ! ! A38 A(10,12,21) 123.5194 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2856 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4544 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4535 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2863 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7791 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.7872 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.7874 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.8869 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(9,21,12) 60.4789 -DE/DX = 0.0 ! ! A52 A(9,21,19) 104.5082 -DE/DX = 0.0 ! ! A53 A(12,21,19) 104.4992 -DE/DX = 0.0 ! ! A54 A(4,22,19) 106.8825 -DE/DX = 0.0 ! ! A55 A(1,23,19) 106.8821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.899 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.4079 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.5245 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 166.6019 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 49.9088 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -71.9746 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 51.6565 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -65.0366 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 173.08 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.1739 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 115.1479 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.1755 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0028 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -143.6754 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -115.1487 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 143.6786 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -109.4372 -DE/DX = 0.0 ! ! D20 D(4,1,23,19) 5.666 -DE/DX = 0.0 ! ! D21 D(5,1,23,19) 154.4538 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -169.3638 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -54.9336 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 70.0195 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -66.8151 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 47.6151 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) 172.5682 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 87.9912 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -157.5786 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -32.6255 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -65.2531 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 100.8359 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 34.4337 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -159.4774 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) -171.6781 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) -5.5892 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 64.9043 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -166.5958 -DE/DX = 0.0 ! ! D39 D(10,3,4,22) -51.6502 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.4036 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -49.9036 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 65.0419 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -56.5205 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 71.9795 -DE/DX = 0.0 ! ! D45 D(15,3,4,22) -173.075 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -70.0338 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 169.3464 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 54.9167 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) -172.5846 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 66.7957 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -47.6341 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 32.6014 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -88.0184 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 157.5519 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -100.8449 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 65.2451 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 159.4823 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -34.4277 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) 5.5856 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) 171.6756 -DE/DX = 0.0 ! ! D61 D(1,4,22,19) -5.6666 -DE/DX = 0.0 ! ! D62 D(3,4,22,19) 109.4349 -DE/DX = 0.0 ! ! D63 D(6,4,22,19) -154.4572 -DE/DX = 0.0 ! ! D64 D(2,7,9,21) 101.477 -DE/DX = 0.0 ! ! D65 D(8,7,9,21) -142.8034 -DE/DX = 0.0 ! ! D66 D(10,7,9,21) -24.0918 -DE/DX = 0.0 ! ! D67 D(2,7,10,3) 0.0154 -DE/DX = 0.0 ! ! D68 D(2,7,10,11) 119.7195 -DE/DX = 0.0 ! ! D69 D(2,7,10,12) -123.7402 -DE/DX = 0.0 ! ! D70 D(8,7,10,3) -119.6835 -DE/DX = 0.0 ! ! D71 D(8,7,10,11) 0.0206 -DE/DX = 0.0 ! ! D72 D(8,7,10,12) 116.561 -DE/DX = 0.0 ! ! D73 D(9,7,10,3) 123.7764 -DE/DX = 0.0 ! ! D74 D(9,7,10,11) -116.5195 -DE/DX = 0.0 ! ! D75 D(9,7,10,12) 0.0209 -DE/DX = 0.0 ! ! D76 D(7,9,21,12) 26.0384 -DE/DX = 0.0 ! ! D77 D(7,9,21,19) -72.6271 -DE/DX = 0.0 ! ! D78 D(3,10,12,21) -101.5001 -DE/DX = 0.0 ! ! D79 D(7,10,12,21) 24.0649 -DE/DX = 0.0 ! ! D80 D(11,10,12,21) 142.7774 -DE/DX = 0.0 ! ! D81 D(10,12,21,9) -26.0271 -DE/DX = 0.0 ! ! D82 D(10,12,21,19) 72.6538 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) 0.0011 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) -166.1603 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) 166.1634 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0021 -DE/DX = 0.0 ! ! D87 D(20,19,21,9) -148.655 -DE/DX = 0.0 ! ! D88 D(20,19,21,12) 148.6545 -DE/DX = 0.0 ! ! D89 D(22,19,21,9) 90.3247 -DE/DX = 0.0 ! ! D90 D(22,19,21,12) 27.6343 -DE/DX = 0.0 ! ! D91 D(23,19,21,9) -27.6347 -DE/DX = 0.0 ! ! D92 D(23,19,21,12) -90.3251 -DE/DX = 0.0 ! ! D93 D(20,19,22,4) 128.3922 -DE/DX = 0.0 ! ! D94 D(21,19,22,4) -110.4234 -DE/DX = 0.0 ! ! D95 D(23,19,22,4) 9.0724 -DE/DX = 0.0 ! ! D96 D(20,19,23,1) -128.3919 -DE/DX = 0.0 ! ! D97 D(21,19,23,1) 110.4237 -DE/DX = 0.0 ! ! 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PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 10 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 09:07:35 2018.