Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3212. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.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 -2.02345 -0.70316 -0.70255 C -2.02345 0.70317 -0.70254 C -1.09416 1.35482 0.10103 C -1.09417 -1.35482 0.10102 H -2.61811 -1.24826 -1.42865 H -2.61812 1.24829 -1.42862 H -0.93479 2.42868 0.00817 H -0.93479 -2.42867 0.00814 C -0.70317 -0.77048 1.43444 H -1.42188 -1.14223 2.19447 H 0.2882 -1.16038 1.74128 C -0.70312 0.77048 1.43444 H 0.2883 1.16031 1.7412 H -1.42175 1.14228 2.19452 C 2.36134 -0.00001 0.3591 H 3.40329 -0.00001 0.01218 H 2.21837 -0.00001 1.44732 O 1.69734 -1.16503 -0.19876 O 1.69735 1.16502 -0.19876 C 0.62823 -0.70043 -0.99623 H 0.36799 -1.41656 -1.75233 C 0.62824 0.70043 -0.99623 H 0.36799 1.41656 -1.75232 Add virtual bond connecting atoms H17 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H17 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4009 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1484 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1544 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9431 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1484 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1542 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6853 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1871 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 95.6275 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8024 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 98.028 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 97.236 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6856 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1862 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 95.6276 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8027 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 98.0272 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 97.2376 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.9308 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.9047 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8076 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7649 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5898 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 122.9881 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8075 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.9041 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.9316 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5897 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.566 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7647 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 122.9938 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 115.8998 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 108.2058 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.2058 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.7401 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 108.7402 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 106.6727 calculate D2E/DX2 analytically ! ! A39 A(11,17,13) 61.4483 calculate D2E/DX2 analytically ! ! A40 A(11,17,15) 103.8293 calculate D2E/DX2 analytically ! ! A41 A(13,17,15) 103.8274 calculate D2E/DX2 analytically ! ! A42 A(15,18,20) 107.4022 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 107.4022 calculate D2E/DX2 analytically ! ! A44 A(4,20,18) 102.6322 calculate D2E/DX2 analytically ! ! A45 A(4,20,21) 87.8283 calculate D2E/DX2 analytically ! ! A46 A(4,20,22) 107.7674 calculate D2E/DX2 analytically ! ! A47 A(18,20,21) 111.2086 calculate D2E/DX2 analytically ! ! A48 A(18,20,22) 109.2048 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 131.8472 calculate D2E/DX2 analytically ! ! A50 A(3,22,19) 102.632 calculate D2E/DX2 analytically ! ! A51 A(3,22,20) 107.7669 calculate D2E/DX2 analytically ! ! A52 A(3,22,23) 87.828 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 109.2048 calculate D2E/DX2 analytically ! ! A54 A(19,22,23) 111.2092 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 131.8472 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.1684 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.1671 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2674 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 35.2955 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -66.4621 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7961 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -154.6409 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 103.6015 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2678 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -35.2943 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 66.4616 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.7963 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 154.6416 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) -103.6025 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 33.6197 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 157.5372 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -87.5734 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -169.5716 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -45.6541 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 69.2353 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) -67.2289 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) 56.6886 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) 171.578 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -173.4645 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) -58.2632 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) 75.2807 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.4106 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 179.6119 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -46.8442 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -52.0096 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) 63.1917 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) -163.2644 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 87.5672 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -157.5433 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -33.6252 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.2408 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 45.6488 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.5668 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) -171.5834 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) -56.6938 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) 67.2242 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 173.4646 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) -75.2812 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) 58.263 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -64.4103 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 46.8439 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -179.612 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 52.0103 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) 163.2645 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) -63.1913 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,17) 98.6502 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) -145.0897 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) -26.5493 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0035 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.5351 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 120.2633 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -120.2551 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2062 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0046 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.5431 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0045 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1971 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,13) 29.1248 calculate D2E/DX2 analytically ! ! D66 D(9,11,17,15) -69.2857 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,17) -98.6535 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,17) 26.5454 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,17) 145.0859 calculate D2E/DX2 analytically ! ! D70 D(12,13,17,11) -29.1234 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,15) 69.2903 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,11) -148.2538 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,13) 148.2541 calculate D2E/DX2 analytically ! ! D74 D(18,15,17,11) -26.1473 calculate D2E/DX2 analytically ! ! D75 D(18,15,17,13) -89.6394 calculate D2E/DX2 analytically ! ! D76 D(19,15,17,11) 89.6396 calculate D2E/DX2 analytically ! ! D77 D(19,15,17,13) 26.1475 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,20) -119.502 calculate D2E/DX2 analytically ! ! D79 D(17,15,18,20) 113.8327 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,20) -3.2811 calculate D2E/DX2 analytically ! ! D81 D(16,15,19,22) 119.5018 calculate D2E/DX2 analytically ! ! D82 D(17,15,19,22) -113.8328 calculate D2E/DX2 analytically ! ! D83 D(18,15,19,22) 3.2809 calculate D2E/DX2 analytically ! ! D84 D(15,18,20,4) -112.0817 calculate D2E/DX2 analytically ! ! D85 D(15,18,20,21) 155.3213 calculate D2E/DX2 analytically ! ! D86 D(15,18,20,22) 2.0741 calculate D2E/DX2 analytically ! ! D87 D(15,19,22,3) 112.0814 calculate D2E/DX2 analytically ! ! D88 D(15,19,22,20) -2.0737 calculate D2E/DX2 analytically ! ! D89 D(15,19,22,23) -155.3218 calculate D2E/DX2 analytically ! ! D90 D(4,20,22,3) 0.0003 calculate D2E/DX2 analytically ! ! D91 D(4,20,22,19) 110.7807 calculate D2E/DX2 analytically ! ! D92 D(4,20,22,23) -103.5057 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,3) -110.7807 calculate D2E/DX2 analytically ! ! D94 D(18,20,22,19) -0.0003 calculate D2E/DX2 analytically ! ! D95 D(18,20,22,23) 145.7133 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,3) 103.5071 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,19) -145.7125 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390664 0.000000 4 C 1.390663 2.396785 2.709639 0.000000 5 H 1.085348 2.165395 3.382066 2.161860 0.000000 6 H 2.165395 1.085348 2.161860 3.382064 2.496542 7 H 3.390970 2.160475 1.089579 3.787986 4.291603 8 H 2.160477 3.390968 3.787983 1.089579 2.508252 9 C 2.512851 2.912302 2.539253 1.507434 3.477440 10 H 2.991218 3.487124 3.274928 2.129587 3.816962 11 H 3.394865 3.845623 3.305693 2.153887 4.301495 12 C 2.912318 2.512862 1.507432 2.539255 3.992465 13 H 3.845597 3.394853 2.153879 3.305645 4.929137 14 H 3.487215 2.991286 2.129596 3.274987 4.502587 15 C 4.565950 4.565951 3.720570 3.720570 5.435909 16 H 5.518587 5.518589 4.697931 4.697929 6.315967 17 H 4.807222 4.807221 3.823731 3.823733 5.763754 18 O 3.783042 4.193833 3.772532 2.813963 4.488058 19 O 4.193834 3.783045 2.813967 3.772533 5.095071 20 C 2.667892 3.014587 2.897353 2.144484 3.320514 21 H 2.707393 3.363675 3.640519 2.361481 3.008307 22 C 3.014588 2.667899 2.144493 2.897355 3.810923 23 H 3.363665 2.707391 2.361485 3.640511 4.015328 6 7 8 9 10 6 H 0.000000 7 H 2.508246 0.000000 8 H 4.291606 4.857342 0.000000 9 C 3.992446 3.510348 2.199443 0.000000 10 H 4.502480 4.215273 2.583064 1.110129 0.000000 11 H 4.929166 4.169018 2.471442 1.108593 1.769207 12 C 3.477449 2.199440 3.510345 1.540964 2.180074 13 H 4.301488 2.471456 4.168955 2.192050 2.903769 14 H 3.817026 2.583035 4.215331 2.180076 2.284506 15 C 5.435918 4.109271 4.109257 3.337843 4.357295 16 H 6.315978 4.971668 4.971650 4.413555 5.417505 17 H 5.763758 4.232265 4.232255 3.021452 3.887717 18 O 5.095080 4.459331 2.927056 2.930093 3.931617 19 O 4.488070 2.927076 4.459319 3.489412 4.558567 20 C 3.810934 3.639111 2.537434 2.772309 3.818207 21 H 4.015353 4.425202 2.412639 3.423491 4.342361 22 C 3.320530 2.537456 3.639100 3.137580 4.216510 23 H 3.008317 2.412659 4.425185 4.010741 5.032716 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320691 1.108595 0.000000 14 H 2.903717 1.110128 1.769206 0.000000 15 C 2.748599 3.337796 2.748456 4.357213 0.000000 16 H 3.747005 4.413509 3.746866 5.417417 1.098190 17 H 2.271218 3.021407 2.271095 3.887618 1.097567 18 O 2.397804 3.489371 3.340065 4.558523 1.452372 19 O 3.340202 2.930053 2.397676 3.931541 1.452372 20 C 2.796635 3.137546 3.327375 4.216495 2.308938 21 H 3.503898 4.010719 4.341811 5.032731 3.230816 22 C 3.327498 2.772284 2.796529 3.818184 2.308939 23 H 4.341923 3.423468 3.503812 4.342341 3.230822 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076547 2.082862 0.000000 19 O 2.076547 2.082863 2.330053 0.000000 20 C 3.034548 2.998345 1.412380 2.293229 0.000000 21 H 3.785915 3.958310 2.060095 3.293226 1.073426 22 C 3.034547 2.998347 2.293228 1.412381 1.400861 23 H 3.785923 3.958316 3.293228 2.060103 2.262976 21 22 23 21 H 0.000000 22 C 2.262976 0.000000 23 H 2.833126 1.073426 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000292 1.0978034 1.0231834 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823766744222 -1.328772159469 -1.327627117704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823766744222 -1.328772159469 -1.327627117704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823766744222 -1.328772159469 -1.327627117704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823766744222 -1.328772159469 -1.327627117704 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823762808771 1.328802613540 -1.327608220443 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.823762808771 1.328802613540 -1.327608220443 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.823762808771 1.328802613540 -1.327608220443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823762808771 1.328802613540 -1.327608220443 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067661028183 2.560244434678 0.190913338982 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 -2.067661028183 2.560244434678 0.190913338982 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 -2.067661028183 2.560244434678 0.190913338982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067661028183 2.560244434678 0.190913338982 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.067676446562 -2.560231194307 0.190890662268 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 -2.067676446562 -2.560231194307 0.190890662268 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 -2.067676446562 -2.560231194307 0.190890662268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.067676446562 -2.560231194307 0.190890662268 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.947513236596 -2.358863698267 -2.699759152519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.947513236596 -2.358863698267 -2.699759152519 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.947528077473 2.358916960980 -2.699708129913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.947528077473 2.358916960980 -2.699708129913 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.766489586088 4.589532493977 0.015429590830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.766489586088 4.589532493977 0.015429590830 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.766488235169 -4.589513619786 0.015386127129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.766488235169 -4.589513619786 0.015386127129 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.328791574060 -1.456003786998 2.710704400189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.328791574060 -1.456003786998 2.710704400189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.328791574060 -1.456003786998 2.710704400189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.328791574060 -1.456003786998 2.710704400189 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.686969912345 -2.158494279364 4.146945394062 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.686969912345 -2.158494279364 4.146945394062 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.544620509871 -2.192798667548 3.290549856530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.544620509871 -2.192798667548 3.290549856530 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.328695027094 1.455996153632 2.710691172107 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 C12 Shell 34 SP 3 bf 89 - 92 -1.328695027094 1.455996153632 2.710691172107 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 C12 Shell 35 SP 1 bf 93 - 96 -1.328695027094 1.455996153632 2.710691172107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.328695027094 1.455996153632 2.710691172107 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.544815409088 2.192671761493 3.290385450357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.544815409088 2.192671761493 3.290385450357 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.686708876727 2.158596409554 4.147032321464 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 -2.686708876727 2.158596409554 4.147032321464 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.462285583991 -0.000015494971 0.678600631274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.462285583991 -0.000015494971 0.678600631274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.462285583991 -0.000015494971 0.678600631274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.462285583991 -0.000015494971 0.678600631274 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.431293287055 -0.000023169455 0.023020620705 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 6.431293287055 -0.000023169455 0.023020620705 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.192113328498 -0.000019258564 2.735030844698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.192113328498 -0.000019258564 2.735030844698 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.207505412797 -2.201589829829 -0.375601989218 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 O18 Shell 50 SP 3 bf 127 - 130 3.207505412797 -2.201589829829 -0.375601989218 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 O18 Shell 51 SP 1 bf 131 - 134 3.207505412797 -2.201589829829 -0.375601989218 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.207505412797 -2.201589829829 -0.375601989218 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207524568523 2.201572215279 -0.375596320039 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.207524568523 2.201572215279 -0.375596320039 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.207524568523 2.201572215279 -0.375596320039 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207524568523 2.201572215279 -0.375596320039 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.187176578952 -1.323621060171 -1.882605667862 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 C20 Shell 58 SP 3 bf 157 - 160 1.187176578952 -1.323621060171 -1.882605667862 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 C20 Shell 59 SP 1 bf 161 - 164 1.187176578952 -1.323621060171 -1.882605667862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.187176578952 -1.323621060171 -1.882605667862 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.695405509049 -2.676914386300 -3.311414368854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.695405509049 -2.676914386300 -3.311414368854 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.187191852153 1.323622580068 -1.882609447315 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 C22 Shell 64 SP 3 bf 174 - 177 1.187191852153 1.323622580068 -1.882609447315 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 C22 Shell 65 SP 1 bf 178 - 181 1.187191852153 1.323622580068 -1.882609447315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.187191852153 1.323622580068 -1.882609447315 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.695407713043 2.676917853658 -3.311410589402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.695407713043 2.676917853658 -3.311410589402 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4910823861 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=164757679. 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) = -500.481860188 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45099 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71389 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02754 2.03240 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16379 2.21804 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52543 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69856 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00010 0.00008 -0.00008 -0.00017 0.00011 3 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 -0.00001 5 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00118 -0.00081 0.00029 0.00046 0.00133 7 3PX 0.00052 -0.00030 0.00030 0.00004 0.00070 8 3PY 0.00022 0.00011 0.00026 -0.00012 0.00044 9 3PZ 0.00035 -0.00015 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 12 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00007 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 17 2S 0.00012 0.00005 -0.00008 -0.00017 -0.00011 18 2PX 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 19 2PY 0.00000 -0.00002 0.00005 0.00002 -0.00001 20 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 21 3S -0.00136 -0.00045 0.00029 0.00047 -0.00133 22 3PX -0.00058 -0.00014 0.00030 0.00004 -0.00070 23 3PY 0.00018 -0.00016 -0.00026 0.00012 0.00044 24 3PZ -0.00037 -0.00005 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00003 0.00002 -0.00003 -0.00011 -0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00003 -0.00002 0.00002 -0.00002 -0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00007 31 3 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 32 2S -0.00014 -0.00006 0.00018 -0.00046 -0.00109 33 2PX 0.00003 0.00004 0.00003 -0.00004 0.00002 34 2PY 0.00000 0.00001 -0.00006 0.00007 0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00135 0.00038 -0.00118 0.00187 0.00514 37 3PX -0.00014 -0.00022 -0.00025 0.00102 0.00110 38 3PY -0.00063 -0.00017 0.00082 -0.00045 -0.00184 39 3PZ -0.00015 -0.00032 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00002 0.00005 -0.00003 -0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00001 0.00002 0.00003 -0.00008 -0.00014 44 4XZ 0.00002 0.00000 -0.00004 -0.00010 -0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 0.00007 46 4 C 1S 0.00002 -0.00001 0.00006 -0.00006 0.00021 47 2S 0.00012 -0.00010 0.00018 -0.00046 0.00109 48 2PX -0.00002 0.00005 0.00003 -0.00004 -0.00002 49 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 50 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 51 3S -0.00119 0.00075 -0.00117 0.00188 -0.00514 52 3PX 0.00007 -0.00025 -0.00025 0.00102 -0.00110 53 3PY -0.00056 0.00033 -0.00082 0.00045 -0.00184 54 3PZ 0.00005 -0.00035 -0.00040 -0.00009 0.00005 55 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 56 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 57 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 58 4XY 0.00001 -0.00002 -0.00003 0.00008 -0.00014 59 4XZ -0.00002 0.00000 -0.00004 -0.00010 0.00015 60 4YZ 0.00000 -0.00002 -0.00002 -0.00003 0.00007 61 5 H 1S 0.00000 0.00003 0.00003 0.00002 0.00003 62 2S 0.00013 -0.00002 0.00014 -0.00020 0.00037 63 6 H 1S 0.00000 0.00003 0.00003 0.00002 -0.00003 64 2S -0.00013 0.00002 0.00014 -0.00020 -0.00037 65 7 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 66 2S 0.00012 0.00004 -0.00027 -0.00006 0.00003 67 8 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00011 0.00007 -0.00027 -0.00006 -0.00003 69 9 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 70 2S -0.00008 -0.00003 -0.00010 -0.00016 0.00035 71 2PX -0.00005 0.00002 -0.00009 -0.00013 0.00014 72 2PY -0.00001 0.00000 -0.00007 -0.00005 -0.00002 73 2PZ 0.00004 -0.00004 0.00002 0.00021 -0.00029 74 3S 0.00070 0.00026 0.00078 -0.00016 -0.00023 75 3PX 0.00007 0.00010 0.00010 0.00062 -0.00159 76 3PY 0.00035 -0.00017 0.00001 0.00020 -0.00098 77 3PZ -0.00057 0.00020 -0.00057 -0.00026 0.00039 78 4XX -0.00004 0.00001 -0.00006 -0.00007 0.00011 79 4YY -0.00002 0.00000 -0.00005 -0.00011 0.00012 80 4ZZ -0.00002 -0.00002 -0.00001 -0.00011 0.00017 81 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 82 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00000 83 4YZ -0.00001 0.00000 0.00002 0.00004 0.00004 84 10 H 1S 0.00003 -0.00003 0.00002 0.00005 -0.00012 85 2S 0.00018 -0.00008 0.00017 0.00052 -0.00087 86 11 H 1S -0.00010 0.00005 -0.00008 -0.00003 0.00016 87 2S 0.00027 -0.00039 0.00006 -0.00040 0.00042 88 12 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 89 2S 0.00007 -0.00005 -0.00010 -0.00016 -0.00035 90 2PX 0.00005 0.00000 -0.00009 -0.00013 -0.00014 91 2PY -0.00001 0.00000 0.00007 0.00005 -0.00002 92 2PZ -0.00005 -0.00003 0.00002 0.00021 0.00029 93 3S -0.00060 0.00045 0.00078 -0.00016 0.00023 94 3PX -0.00004 0.00012 0.00010 0.00062 0.00159 95 3PY 0.00038 0.00007 -0.00001 -0.00020 -0.00098 96 3PZ 0.00060 0.00004 -0.00057 -0.00026 -0.00039 97 4XX 0.00005 0.00000 -0.00006 -0.00007 -0.00011 98 4YY 0.00002 0.00000 -0.00005 -0.00011 -0.00012 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 100 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 101 4XZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 102 4YZ -0.00001 0.00001 -0.00002 -0.00004 0.00004 103 13 H 1S 0.00011 0.00002 -0.00008 -0.00003 -0.00016 104 2S -0.00037 -0.00030 0.00006 -0.00040 -0.00042 105 14 H 1S -0.00004 -0.00002 0.00002 0.00005 0.00012 106 2S -0.00019 -0.00002 0.00017 0.00052 0.00087 107 15 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 108 2S 0.00004 0.00026 0.04855 -0.00060 0.00000 109 2PX -0.00002 -0.00017 -0.00076 -0.00006 0.00000 110 2PY 0.00038 -0.00005 0.00000 0.00000 -0.00013 111 2PZ -0.00002 -0.00017 -0.00052 -0.00005 0.00000 112 3S -0.00039 -0.00275 -0.01409 0.00255 0.00000 113 3PX 0.00007 0.00050 0.00091 -0.00117 0.00000 114 3PY -0.00103 0.00015 0.00000 0.00000 -0.00010 115 3PZ 0.00007 0.00046 0.00027 -0.00089 0.00000 116 4XX 0.00002 0.00013 -0.00870 0.00008 0.00000 117 4YY 0.00006 0.00043 -0.00878 -0.00001 0.00000 118 4ZZ 0.00002 0.00011 -0.00871 -0.00004 0.00000 119 4XY -0.00018 0.00003 0.00000 0.00000 0.00000 120 4XZ 0.00002 0.00011 -0.00003 0.00022 0.00000 121 4YZ -0.00017 0.00002 0.00000 0.00000 -0.00002 122 16 H 1S 0.00002 0.00017 -0.00018 -0.00010 0.00000 123 2S 0.00002 0.00011 0.00246 0.00002 0.00000 124 17 H 1S 0.00002 0.00012 -0.00008 -0.00011 0.00000 125 2S 0.00003 0.00022 0.00274 0.00000 0.00000 126 18 O 1S 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0.00002 146 3S 0.01055 0.00770 0.00167 0.00070 0.00466 147 3PX -0.00038 -0.00016 0.00058 -0.00050 -0.00092 148 3PY -0.00024 -0.00029 0.00011 0.00052 -0.00056 149 3PZ -0.00012 -0.00007 0.00044 -0.00018 -0.00017 150 4XX -0.00658 -0.00491 -0.00017 -0.00020 -0.00037 151 4YY -0.00662 -0.00500 -0.00050 -0.00007 -0.00044 152 4ZZ -0.00659 -0.00491 -0.00007 -0.00015 -0.00042 153 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 154 4XZ -0.00002 -0.00004 -0.00018 -0.00029 -0.00034 155 4YZ 0.00001 0.00001 0.00016 -0.00007 -0.00012 156 20 C 1S -0.00001 0.00000 -0.00014 0.70212 -0.70242 157 2S -0.00009 0.00025 -0.00042 0.03470 -0.03592 158 2PX -0.00018 0.00018 0.00001 0.00033 -0.00027 159 2PY 0.00008 -0.00013 -0.00013 -0.00018 -0.00017 160 2PZ -0.00013 0.00014 0.00001 0.00059 -0.00072 161 3S 0.00142 -0.00163 0.00097 -0.00795 0.02201 162 3PX 0.00089 -0.00056 0.00065 0.00011 0.00052 163 3PY -0.00042 0.00058 0.00051 0.00066 0.00572 164 3PZ 0.00079 -0.00045 0.00076 -0.00112 0.00434 165 4XX -0.00011 0.00009 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82 4XZ 0.00957 83 4YZ 0.00772 84 10 H 1S 0.52593 85 2S 0.33048 86 11 H 1S 0.52756 87 2S 0.32789 88 12 C 1S 1.99221 89 2S 0.68102 90 2PX 0.71910 91 2PY 0.68985 92 2PZ 0.69611 93 3S 0.58732 94 3PX 0.33866 95 3PY 0.26389 96 3PZ 0.28328 97 4XX 0.00486 98 4YY -0.00227 99 4ZZ -0.00063 100 4XY 0.00702 101 4XZ 0.00957 102 4YZ 0.00772 103 13 H 1S 0.52756 104 2S 0.32789 105 14 H 1S 0.52593 106 2S 0.33048 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70870 110 2PY 0.51736 111 2PZ 0.73271 112 3S 0.47411 113 3PX 0.23615 114 3PY 0.10667 115 3PZ 0.25030 116 4XX 0.01193 117 4YY 0.00118 118 4ZZ 0.01379 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01627 122 16 H 1S 0.53862 123 2S 0.30639 124 17 H 1S 0.53904 125 2S 0.31146 126 18 O 1S 1.99238 127 2S 0.89918 128 2PX 0.93241 129 2PY 0.94933 130 2PZ 1.01548 131 3S 1.02323 132 3PX 0.52033 133 3PY 0.56558 134 3PZ 0.58456 135 4XX 0.00086 136 4YY -0.00162 137 4ZZ -0.00654 138 4XY 0.00754 139 4XZ 0.00382 140 4YZ 0.00628 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94933 145 2PZ 1.01547 146 3S 1.02323 147 3PX 0.52033 148 3PY 0.56557 149 3PZ 0.58456 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 C 1S 1.99238 157 2S 0.70395 158 2PX 0.58744 159 2PY 0.75198 160 2PZ 0.65506 161 3S 0.50408 162 3PX 0.23750 163 3PY 0.17144 164 3PZ 0.27955 165 4XX -0.00693 166 4YY 0.00815 167 4ZZ -0.00343 168 4XY 0.01082 169 4XZ 0.01094 170 4YZ 0.01430 171 21 H 1S 0.53223 172 2S 0.29826 173 22 C 1S 1.99238 174 2S 0.70395 175 2PX 0.58744 176 2PY 0.75198 177 2PZ 0.65506 178 3S 0.50408 179 3PX 0.23750 180 3PY 0.17144 181 3PZ 0.27955 182 4XX -0.00693 183 4YY 0.00815 184 4ZZ -0.00343 185 4XY 0.01082 186 4XZ 0.01094 187 4YZ 0.01430 188 23 H 1S 0.53223 189 2S 0.29826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926703 0.551163 -0.044489 0.511367 0.368704 -0.050674 2 C 0.551163 4.926695 0.511371 -0.044490 -0.050673 0.368704 3 C -0.044489 0.511371 5.029743 -0.023856 0.006254 -0.053714 4 C 0.511367 -0.044490 -0.023856 5.029747 -0.053714 0.006255 5 H 0.368704 -0.050673 0.006254 -0.053714 0.622241 -0.007451 6 H -0.050674 0.368704 -0.053714 0.006255 -0.007451 0.622241 7 H 0.007152 -0.041430 0.363142 0.000206 -0.000136 -0.007466 8 H -0.041430 0.007152 0.000206 0.363142 -0.007466 -0.000136 9 C -0.021559 -0.030721 -0.035369 0.375295 0.005456 -0.000188 10 H -0.006113 0.002114 0.002049 -0.038349 -0.000043 0.000006 11 H 0.003918 0.000943 0.001753 -0.034007 -0.000192 0.000016 12 C -0.030722 -0.021559 0.375296 -0.035368 -0.000188 0.005456 13 H 0.000943 0.003918 -0.034009 0.001752 0.000016 -0.000192 14 H 0.002113 -0.006112 -0.038347 0.002049 0.000006 -0.000043 15 C -0.000148 -0.000148 0.000315 0.000315 0.000000 0.000000 16 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 17 H -0.000070 -0.000070 0.000909 0.000909 0.000000 0.000000 18 O 0.001072 0.000993 -0.000631 -0.021074 -0.000032 0.000002 19 O 0.000993 0.001072 -0.021074 -0.000631 0.000002 -0.000032 20 C -0.034452 -0.032999 -0.011951 0.159132 0.001182 -0.000002 21 H -0.006346 0.002520 0.001796 -0.031330 0.000553 0.000003 22 C -0.033000 -0.034451 0.159130 -0.011950 -0.000002 0.001182 23 H 0.002521 -0.006345 -0.031329 0.001796 0.000003 0.000553 7 8 9 10 11 12 1 C 0.007152 -0.041430 -0.021559 -0.006113 0.003918 -0.030722 2 C -0.041430 0.007152 -0.030721 0.002114 0.000943 -0.021559 3 C 0.363142 0.000206 -0.035369 0.002049 0.001753 0.375296 4 C 0.000206 0.363142 0.375295 -0.038349 -0.034007 -0.035368 5 H -0.000136 -0.007466 0.005456 -0.000043 -0.000192 -0.000188 6 H -0.007466 -0.000136 -0.000188 0.000006 0.000016 0.005456 7 H 0.610285 -0.000004 0.005444 -0.000125 -0.000175 -0.050001 8 H -0.000004 0.610284 -0.050000 -0.000811 -0.000703 0.005444 9 C 0.005444 -0.050000 5.061499 0.372524 0.352024 0.339177 10 H -0.000125 -0.000811 0.372524 0.604327 -0.040775 -0.032922 11 H -0.000175 -0.000703 0.352024 -0.040775 0.608711 -0.030481 12 C -0.050001 0.005444 0.339177 -0.032922 -0.030481 5.061510 13 H -0.000702 -0.000175 -0.030482 0.004663 -0.014025 0.352020 14 H -0.000811 -0.000125 -0.032922 -0.013179 0.004662 0.372524 15 C -0.000094 -0.000094 -0.000420 -0.000022 -0.000779 -0.000420 16 H 0.000001 0.000001 0.000098 -0.000002 0.000316 0.000098 17 H 0.000011 0.000011 0.000555 0.000046 -0.001633 0.000555 18 O -0.000023 0.001400 -0.007167 0.000097 0.016355 0.001087 19 O 0.001400 -0.000023 0.001087 -0.000035 -0.000046 -0.007171 20 C 0.001869 -0.014279 -0.009654 0.002675 -0.012452 -0.018636 21 H -0.000049 -0.001371 0.001368 -0.000098 0.000686 0.000292 22 C -0.014279 0.001869 -0.018636 0.000377 0.001400 -0.009653 23 H -0.001370 -0.000049 0.000292 0.000006 -0.000069 0.001367 13 14 15 16 17 18 1 C 0.000943 0.002113 -0.000148 0.000013 -0.000070 0.001072 2 C 0.003918 -0.006112 -0.000148 0.000013 -0.000070 0.000993 3 C -0.034009 -0.038347 0.000315 -0.000132 0.000909 -0.000631 4 C 0.001752 0.002049 0.000315 -0.000132 0.000909 -0.021074 5 H 0.000016 0.000006 0.000000 0.000000 0.000000 -0.000032 6 H -0.000192 -0.000043 0.000000 0.000000 0.000000 0.000002 7 H -0.000702 -0.000811 -0.000094 0.000001 0.000011 -0.000023 8 H -0.000175 -0.000125 -0.000094 0.000001 0.000011 0.001400 9 C -0.030482 -0.032922 -0.000420 0.000098 0.000555 -0.007167 10 H 0.004663 -0.013179 -0.000022 -0.000002 0.000046 0.000097 11 H -0.014025 0.004662 -0.000779 0.000316 -0.001633 0.016355 12 C 0.352020 0.372524 -0.000420 0.000098 0.000555 0.001087 13 H 0.608715 -0.040775 -0.000780 0.000316 -0.001634 -0.000047 14 H -0.040775 0.604326 -0.000022 -0.000002 0.000046 -0.000035 15 C -0.000780 -0.000022 4.680550 0.364830 0.357227 0.246436 16 H 0.000316 -0.000002 0.364830 0.610360 -0.062045 -0.037522 17 H -0.001634 0.000046 0.357227 -0.062045 0.641503 -0.047737 18 O -0.000047 -0.000035 0.246436 -0.037522 -0.047737 8.238489 19 O 0.016359 0.000097 0.246435 -0.037522 -0.047738 -0.040235 20 C 0.001400 0.000377 -0.052126 0.003054 0.005197 0.209165 21 H -0.000069 0.000006 0.005572 0.000111 -0.000368 -0.037954 22 C -0.012456 0.002675 -0.052125 0.003054 0.005197 -0.032245 23 H 0.000687 -0.000098 0.005572 0.000111 -0.000368 0.002415 19 20 21 22 23 1 C 0.000993 -0.034452 -0.006346 -0.033000 0.002521 2 C 0.001072 -0.032999 0.002520 -0.034451 -0.006345 3 C -0.021074 -0.011951 0.001796 0.159130 -0.031329 4 C -0.000631 0.159132 -0.031330 -0.011950 0.001796 5 H 0.000002 0.001182 0.000553 -0.000002 0.000003 6 H -0.000032 -0.000002 0.000003 0.001182 0.000553 7 H 0.001400 0.001869 -0.000049 -0.014279 -0.001370 8 H -0.000023 -0.014279 -0.001371 0.001869 -0.000049 9 C 0.001087 -0.009654 0.001368 -0.018636 0.000292 10 H -0.000035 0.002675 -0.000098 0.000377 0.000006 11 H -0.000046 -0.012452 0.000686 0.001400 -0.000069 12 C -0.007171 -0.018636 0.000292 -0.009653 0.001367 13 H 0.016359 0.001400 -0.000069 -0.012456 0.000687 14 H 0.000097 0.000377 0.000006 0.002675 -0.000098 15 C 0.246435 -0.052126 0.005572 -0.052125 0.005572 16 H -0.037522 0.003054 0.000111 0.003054 0.000111 17 H -0.047738 0.005197 -0.000368 0.005197 -0.000368 18 O -0.040235 0.209165 -0.037954 -0.032245 0.002415 19 O 8.238488 -0.032244 0.002415 0.209165 -0.037954 20 C -0.032244 4.956486 0.382446 0.452970 -0.039910 21 H 0.002415 0.382446 0.551257 -0.039910 -0.001043 22 C 0.209165 0.452970 -0.039910 4.956491 0.382446 23 H -0.037954 -0.039910 -0.001043 0.382446 0.551255 Mulliken charges: 1 1 C -0.107662 2 C -0.107661 3 C -0.157061 4 C -0.157063 5 H 0.115479 6 H 0.115479 7 H 0.127154 8 H 0.127154 9 C -0.277702 10 H 0.143589 11 H 0.144552 12 C -0.277708 13 H 0.144555 14 H 0.143588 15 C 0.199924 16 H 0.154984 17 H 0.149495 18 O -0.492809 19 O -0.492808 20 C 0.082751 21 H 0.169510 22 C 0.082749 23 H 0.169511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C 0.007817 3 C -0.029907 4 C -0.029909 9 C 0.010439 12 C 0.010435 15 C 0.504403 18 O -0.492809 19 O -0.492808 20 C 0.252262 22 C 0.252260 APT charges: 1 1 C -0.484314 2 C -0.484319 3 C -0.592958 4 C -0.592951 5 H 0.584567 6 H 0.584570 7 H 0.460224 8 H 0.460219 9 C -0.861227 10 H 0.546147 11 H 0.334933 12 C -0.861209 13 H 0.334914 14 H 0.546150 15 C -0.539855 16 H 0.630617 17 H 0.319932 18 O -0.345478 19 O -0.345477 20 C -0.365227 21 H 0.517984 22 C -0.365223 23 H 0.517983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100253 2 C 0.100250 3 C -0.132734 4 C -0.132731 9 C 0.019853 12 C 0.019855 15 C 0.410694 18 O -0.345478 19 O -0.345477 20 C 0.152756 22 C 0.152760 Electronic spatial extent (au): = 1390.8502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7283 XY= 0.0000 XZ= 2.6012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= 2.6012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8790 YYY= 0.0001 ZZZ= -2.9508 XYY= -5.2691 XXY= -0.0001 XXZ= 1.4965 XZZ= 3.9427 YZZ= 0.0000 YYZ= -5.0905 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5963 YYYY= -454.7195 ZZZZ= -407.1516 XXXY= -0.0005 XXXZ= 19.5306 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -0.3722 ZZZY= 0.0002 XXYY= -253.5504 XXZZ= -216.4332 YYZZ= -137.9514 XXYZ= -0.0002 YYXZ= 3.5035 ZZXY= -0.0002 N-N= 6.604910823861D+02 E-N=-2.486036075472D+03 KE= 4.958094524736D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026811 2 O -19.170431 29.026988 3 O -10.293254 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893946 6 O -10.188200 15.891620 7 O -10.188175 15.884866 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166794 15.876189 11 O -10.166282 15.886106 12 O -1.088071 2.283557 13 O -0.999383 2.767635 14 O -0.835083 1.394708 15 O -0.760559 1.677530 16 O -0.734136 1.497487 17 O -0.732313 1.513678 18 O -0.641315 1.900749 19 O -0.612376 1.610842 20 O -0.599429 1.542409 21 O -0.587122 1.401540 22 O -0.527543 1.247145 23 O -0.511451 1.103895 24 O -0.493561 1.049552 25 O -0.470952 1.359543 26 O -0.443154 1.027655 27 O -0.442928 1.608618 28 O -0.434992 1.690149 29 O -0.406475 1.392589 30 O -0.399566 1.219052 31 O -0.388387 1.811942 32 O -0.385878 1.223203 33 O -0.372178 1.422855 34 O -0.355790 1.385036 35 O -0.347157 2.473913 36 O -0.324462 1.482237 37 O -0.317521 1.405703 38 O -0.313655 1.774068 39 O -0.279438 1.502697 40 O -0.202593 1.352078 41 O -0.183880 1.752009 42 V 0.000731 1.510762 43 V 0.017748 1.637701 44 V 0.080534 0.954774 45 V 0.107048 1.041246 46 V 0.113915 1.991219 47 V 0.120985 0.961822 48 V 0.125973 1.514207 49 V 0.132781 1.334270 50 V 0.144512 1.274001 51 V 0.146385 1.254240 52 V 0.164472 1.925116 53 V 0.168395 1.646619 54 V 0.175844 1.299167 55 V 0.191582 1.262882 56 V 0.192287 1.997597 57 V 0.203077 1.233102 58 V 0.228771 1.228844 59 V 0.235371 1.167260 60 V 0.242939 1.427177 61 V 0.252970 1.464720 62 V 0.309581 1.689256 63 V 0.313849 1.508018 64 V 0.327889 1.919309 65 V 0.358489 2.545201 66 V 0.437474 1.981456 67 V 0.471550 1.808777 68 V 0.475913 1.813621 69 V 0.493246 1.677260 70 V 0.513320 2.067510 71 V 0.522678 1.954682 72 V 0.542353 2.475988 73 V 0.544416 1.920798 74 V 0.552830 1.951783 75 V 0.561825 2.277050 76 V 0.574673 2.142345 77 V 0.605497 2.269703 78 V 0.618993 1.980528 79 V 0.636774 1.989857 80 V 0.646223 2.490643 81 V 0.677816 2.473507 82 V 0.688273 2.500659 83 V 0.708620 2.479219 84 V 0.722637 2.480986 85 V 0.745059 2.569229 86 V 0.771354 2.526685 87 V 0.778571 2.228511 88 V 0.801056 2.668545 89 V 0.807653 2.458891 90 V 0.816150 2.575212 91 V 0.834043 2.514402 92 V 0.850862 2.703794 93 V 0.851670 2.261050 94 V 0.856990 2.778659 95 V 0.881761 2.806112 96 V 0.882716 2.627007 97 V 0.888650 2.727646 98 V 0.893905 2.460827 99 V 0.896013 2.577731 100 V 0.914004 2.683310 101 V 0.924715 2.584031 102 V 0.941922 2.582435 103 V 0.952606 2.695564 104 V 1.007924 2.239707 105 V 1.014822 2.432077 106 V 1.026736 2.835739 107 V 1.038013 2.336672 108 V 1.097701 3.176117 109 V 1.098685 2.941543 110 V 1.129618 2.461311 111 V 1.187416 2.701360 112 V 1.188655 3.037371 113 V 1.223279 2.411654 114 V 1.236775 2.496415 115 V 1.281793 2.619735 116 V 1.292339 2.575675 117 V 1.378408 2.658449 118 V 1.379653 2.833249 119 V 1.428283 2.612372 120 V 1.444479 2.590134 121 V 1.450988 2.632995 122 V 1.482594 2.611941 123 V 1.502801 2.854292 124 V 1.518726 2.815029 125 V 1.531066 2.760494 126 V 1.622121 2.793488 127 V 1.647102 2.765028 128 V 1.665569 2.877730 129 V 1.713886 2.911177 130 V 1.736638 2.905676 131 V 1.771978 2.929485 132 V 1.775579 3.074895 133 V 1.795622 3.099251 134 V 1.855937 3.224045 135 V 1.862783 3.107644 136 V 1.899400 3.317362 137 V 1.915604 3.229686 138 V 1.931431 3.860305 139 V 1.969222 3.391385 140 V 1.987788 3.402571 141 V 1.993946 3.617248 142 V 2.005372 3.415505 143 V 2.027544 3.666194 144 V 2.032404 3.533171 145 V 2.057481 3.452222 146 V 2.104199 3.470984 147 V 2.128637 3.540918 148 V 2.158756 3.709489 149 V 2.163794 3.695888 150 V 2.218040 3.479224 151 V 2.240135 3.498014 152 V 2.258265 3.596304 153 V 2.270198 3.522928 154 V 2.304356 3.965404 155 V 2.314270 3.629640 156 V 2.320756 3.612407 157 V 2.385424 3.744549 158 V 2.409834 3.825995 159 V 2.411498 3.714469 160 V 2.445122 3.898525 161 V 2.457687 3.856370 162 V 2.484076 3.901020 163 V 2.525434 3.951421 164 V 2.547627 4.030074 165 V 2.595622 4.300134 166 V 2.629205 4.423019 167 V 2.673311 4.227669 168 V 2.691275 4.250905 169 V 2.698565 4.367721 170 V 2.704137 4.335411 171 V 2.737009 4.261348 172 V 2.756534 4.301614 173 V 2.834011 4.415763 174 V 2.849191 4.641348 175 V 2.859955 4.635449 176 V 2.945395 4.770589 177 V 3.118524 4.888280 178 V 3.142387 4.867322 179 V 4.014546 10.856264 180 V 4.145374 10.684774 181 V 4.149622 10.153381 182 V 4.251757 10.325597 183 V 4.276318 10.302879 184 V 4.373832 10.564957 185 V 4.412378 10.414653 186 V 4.467996 10.422236 187 V 4.512069 10.458669 188 V 4.677920 10.784296 189 V 4.940995 11.865024 Total kinetic energy from orbitals= 4.958094524736D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 0.000 175.145 1.192 0.000 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018763636 0.018678563 0.000427301 2 6 -0.018763949 -0.018678218 0.000428557 3 6 0.019806959 -0.001094776 -0.007028198 4 6 0.019808500 0.001095164 -0.007028213 5 1 0.000352874 -0.000821906 -0.002242862 6 1 0.000353262 0.000821944 -0.002242999 7 1 -0.004468384 0.000257733 0.000203583 8 1 -0.004469150 -0.000258217 0.000203887 9 6 0.000890967 -0.008983835 0.012539573 10 1 0.004648301 0.001710875 -0.004545817 11 1 -0.008482522 0.000240105 -0.003087735 12 6 0.000893904 0.008983906 0.012539818 13 1 -0.008484719 -0.000239353 -0.003086854 14 1 0.004647280 -0.001711494 -0.004546315 15 6 -0.021049393 -0.000000601 -0.021553509 16 1 0.000673886 0.000000016 0.008315451 17 1 0.007453432 0.000000066 -0.001846405 18 8 0.007538149 0.017449584 -0.001527260 19 8 0.007537034 -0.017449446 -0.001529042 20 6 0.001343343 -0.021231322 0.022365573 21 1 0.003594708 0.005363937 -0.009562268 22 6 0.001343771 0.021230644 0.022365796 23 1 0.003595382 -0.005363368 -0.009562061 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365796 RMS 0.010076732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015320896 RMS 0.003644830 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R11 R8 D97 D95 D85 1 0.55206 0.55205 -0.18644 0.18644 0.13882 D89 R26 D96 D92 D9 1 -0.13882 -0.13839 -0.11768 0.11768 -0.11476 RFO step: Lambda0=4.431841118D-03 Lambda=-1.42233091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191246 RMS(Int)= 0.00050421 Iteration 2 RMS(Cart)= 0.00052611 RMS(Int)= 0.00021434 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R2 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62415 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62415 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R7 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R8 4.05251 0.00079 0.00000 0.17511 0.17528 4.22779 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R11 4.05249 0.00079 0.00000 0.17510 0.17527 4.22776 R12 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R14 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R15 4.29198 0.00202 0.00000 0.05761 0.05768 4.34966 R16 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R17 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R18 4.29175 0.00202 0.00000 0.05763 0.05770 4.34945 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R20 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R21 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R22 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R23 2.66901 -0.00857 0.00000 -0.02611 -0.02630 2.64271 R24 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R25 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R26 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R27 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 A1 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A4 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A5 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A7 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A8 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09879 A9 1.66901 0.00668 0.00000 0.03129 0.03106 1.70008 A10 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A11 1.71091 0.00004 0.00000 0.00502 0.00552 1.71643 A12 1.69709 -0.00309 0.00000 -0.03397 -0.03403 1.66306 A13 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A14 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09877 A15 1.66902 0.00668 0.00000 0.03130 0.03107 1.70008 A16 2.00368 0.00024 0.00000 0.01005 0.01000 2.01369 A17 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A18 1.69712 -0.00309 0.00000 -0.03397 -0.03403 1.66308 A19 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A20 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A21 1.96886 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A22 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A23 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A24 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A25 2.14655 -0.00067 0.00000 0.00472 0.00485 2.15140 A26 1.96886 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A27 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A28 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87863 A29 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A30 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A31 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A32 2.14665 -0.00067 0.00000 0.00471 0.00485 2.15149 A33 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A34 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A35 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A36 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A37 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.07247 -0.00008 0.00000 -0.00572 -0.00590 1.06657 A40 1.81216 -0.00011 0.00000 -0.00101 -0.00103 1.81114 A41 1.81213 -0.00011 0.00000 -0.00100 -0.00102 1.81111 A42 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A43 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A44 1.79127 0.00538 0.00000 0.01993 0.01978 1.81105 A45 1.53289 0.00303 0.00000 0.00498 0.00432 1.53721 A46 1.88090 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A47 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A48 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A49 2.30117 -0.00510 0.00000 -0.03761 -0.03740 2.26377 A50 1.79127 0.00538 0.00000 0.01993 0.01978 1.81104 A51 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A52 1.53289 0.00303 0.00000 0.00498 0.00432 1.53721 A53 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A54 1.94097 0.00391 0.00000 0.03388 0.03378 1.97475 A55 2.30117 -0.00510 0.00000 -0.03760 -0.03740 2.26377 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.97000 -0.00234 0.00000 -0.03190 -0.03217 2.93783 D3 -2.96998 0.00234 0.00000 0.03190 0.03217 -2.93781 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -2.95427 -0.00061 0.00000 -0.01160 -0.01131 -2.96558 D6 0.61602 0.00369 0.00000 -0.00945 -0.00927 0.60675 D7 -1.15998 0.00334 0.00000 0.01118 0.01149 -1.14850 D8 0.01390 -0.00297 0.00000 -0.04317 -0.04304 -0.02915 D9 -2.69899 0.00134 0.00000 -0.04102 -0.04101 -2.74000 D10 1.80819 0.00098 0.00000 -0.02039 -0.02025 1.78794 D11 2.95428 0.00061 0.00000 0.01159 0.01130 2.96558 D12 -0.61600 -0.00369 0.00000 0.00945 0.00927 -0.60673 D13 1.15997 -0.00334 0.00000 -0.01118 -0.01149 1.14848 D14 -0.01390 0.00297 0.00000 0.04317 0.04304 0.02914 D15 2.69900 -0.00134 0.00000 0.04103 0.04101 2.74001 D16 -1.80821 -0.00098 0.00000 0.02039 0.02025 -1.78796 D17 0.58677 0.00322 0.00000 -0.01122 -0.01103 0.57574 D18 2.74954 0.00349 0.00000 0.00007 0.00009 2.74963 D19 -1.52844 0.00320 0.00000 -0.00296 -0.00293 -1.53137 D20 -2.95958 -0.00120 0.00000 -0.01836 -0.01821 -2.97779 D21 -0.79681 -0.00094 0.00000 -0.00707 -0.00709 -0.80391 D22 1.20838 -0.00122 0.00000 -0.01011 -0.01011 1.19828 D23 -1.17337 -0.00265 0.00000 -0.02740 -0.02697 -1.20034 D24 0.98940 -0.00238 0.00000 -0.01611 -0.01586 0.97355 D25 2.99460 -0.00267 0.00000 -0.01915 -0.01887 2.97573 D26 -3.02753 0.00299 0.00000 0.01345 0.01351 -3.01402 D27 -1.01689 0.00249 0.00000 0.01742 0.01717 -0.99972 D28 1.31390 -0.00195 0.00000 -0.02336 -0.02342 1.29047 D29 1.12418 0.00283 0.00000 0.01802 0.01802 1.14220 D30 3.13482 0.00233 0.00000 0.02199 0.02168 -3.12669 D31 -0.81759 -0.00211 0.00000 -0.01879 -0.01891 -0.83650 D32 -0.90774 0.00326 0.00000 0.01408 0.01399 -0.89375 D33 1.10290 0.00276 0.00000 0.01804 0.01765 1.12055 D34 -2.84950 -0.00168 0.00000 -0.02273 -0.02294 -2.87244 D35 1.52834 -0.00320 0.00000 0.00297 0.00293 1.53127 D36 -2.74965 -0.00349 0.00000 -0.00007 -0.00008 -2.74973 D37 -0.58687 -0.00322 0.00000 0.01122 0.01104 -0.57583 D38 -1.20848 0.00123 0.00000 0.01012 0.01012 -1.19836 D39 0.79672 0.00094 0.00000 0.00708 0.00711 0.80383 D40 2.95950 0.00120 0.00000 0.01837 0.01822 2.97772 D41 -2.99469 0.00267 0.00000 0.01916 0.01888 -2.97582 D42 -0.98949 0.00238 0.00000 0.01612 0.01587 -0.97363 D43 1.17328 0.00265 0.00000 0.02741 0.02698 1.20026 D44 3.02753 -0.00299 0.00000 -0.01345 -0.01351 3.01402 D45 -1.31390 0.00195 0.00000 0.02336 0.02342 -1.29048 D46 1.01688 -0.00249 0.00000 -0.01742 -0.01717 0.99971 D47 -1.12417 -0.00284 0.00000 -0.01803 -0.01802 -1.14219 D48 0.81758 0.00211 0.00000 0.01879 0.01891 0.83649 D49 -3.13482 -0.00233 0.00000 -0.02199 -0.02168 3.12668 D50 0.90775 -0.00326 0.00000 -0.01408 -0.01399 0.89376 D51 2.84950 0.00168 0.00000 0.02273 0.02294 2.87245 D52 -1.10290 -0.00276 0.00000 -0.01805 -0.01765 -1.12055 D53 1.72177 -0.00041 0.00000 0.02538 0.02540 1.74717 D54 -2.53229 -0.00023 0.00000 0.02016 0.02026 -2.51204 D55 -0.46337 0.00052 0.00000 0.01904 0.01930 -0.44408 D56 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D57 -2.15609 0.00034 0.00000 -0.00920 -0.00935 -2.16545 D58 2.09899 -0.00001 0.00000 -0.00938 -0.00943 2.08956 D59 -2.09885 0.00001 0.00000 0.00937 0.00942 -2.08943 D60 2.02818 0.00035 0.00000 0.00017 0.00007 2.02825 D61 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D62 2.15623 -0.00034 0.00000 0.00920 0.00935 2.16558 D63 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D64 -2.02802 -0.00035 0.00000 -0.00018 -0.00008 -2.02810 D65 0.50832 -0.00079 0.00000 -0.02369 -0.02383 0.48449 D66 -1.20926 -0.00071 0.00000 -0.02210 -0.02219 -1.23146 D67 -1.72183 0.00041 0.00000 -0.02538 -0.02540 -1.74723 D68 0.46330 -0.00052 0.00000 -0.01904 -0.01929 0.44401 D69 2.53223 0.00023 0.00000 -0.02016 -0.02025 2.51197 D70 -0.50830 0.00079 0.00000 0.02370 0.02383 -0.48447 D71 1.20934 0.00071 0.00000 0.02209 0.02219 1.23153 D72 -2.58752 -0.00006 0.00000 -0.00313 -0.00323 -2.59074 D73 2.58752 0.00006 0.00000 0.00313 0.00323 2.59075 D74 -0.45636 -0.00257 0.00000 -0.01372 -0.01387 -0.47023 D75 -1.56450 -0.00246 0.00000 -0.00747 -0.00742 -1.57192 D76 1.56451 0.00246 0.00000 0.00747 0.00742 1.57193 D77 0.45636 0.00257 0.00000 0.01373 0.01388 0.47024 D78 -2.08570 -0.00575 0.00000 -0.05532 -0.05564 -2.14134 D79 1.98676 0.00038 0.00000 -0.00156 -0.00165 1.98511 D80 -0.05727 -0.00152 0.00000 -0.02046 -0.02050 -0.07776 D81 2.08570 0.00575 0.00000 0.05532 0.05564 2.14134 D82 -1.98676 -0.00038 0.00000 0.00156 0.00165 -1.98511 D83 0.05726 0.00152 0.00000 0.02046 0.02050 0.07776 D84 -1.95619 -0.00009 0.00000 0.01348 0.01345 -1.94274 D85 2.71087 -0.00651 0.00000 -0.00814 -0.00839 2.70248 D86 0.03620 0.00082 0.00000 0.01264 0.01255 0.04876 D87 1.95619 0.00009 0.00000 -0.01349 -0.01346 1.94273 D88 -0.03619 -0.00082 0.00000 -0.01264 -0.01256 -0.04875 D89 -2.71088 0.00651 0.00000 0.00814 0.00839 -2.70249 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D91 1.93349 0.00478 0.00000 0.01811 0.01786 1.95134 D92 -1.80651 -0.00098 0.00000 0.02193 0.02161 -1.78490 D93 -1.93349 -0.00478 0.00000 -0.01811 -0.01786 -1.95134 D94 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D95 2.54318 -0.00576 0.00000 0.00382 0.00376 2.54694 D96 1.80654 0.00098 0.00000 -0.02193 -0.02162 1.78492 D97 -2.54316 0.00576 0.00000 -0.00382 -0.00376 -2.54692 D98 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.015321 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121697 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.920750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072523 -0.702577 -0.677886 2 6 0 -2.072522 0.702595 -0.677874 3 6 0 -1.135173 1.360216 0.107763 4 6 0 -1.135178 -1.360207 0.107749 5 1 0 -2.656746 -1.246407 -1.416155 6 1 0 -2.656753 1.246438 -1.416128 7 1 0 -0.999185 2.436031 0.006147 8 1 0 -0.999184 -2.436020 0.006123 9 6 0 -0.709990 -0.775959 1.435812 10 1 0 -1.412921 -1.141977 2.202136 11 1 0 0.275682 -1.170127 1.724480 12 6 0 -0.709942 0.775956 1.435806 13 1 0 0.275776 1.170066 1.724400 14 1 0 -1.412792 1.142027 2.202179 15 6 0 2.384123 -0.000009 0.350367 16 1 0 3.445362 -0.000014 0.067103 17 1 0 2.236889 -0.000008 1.437258 18 8 0 1.746785 -1.153705 -0.210773 19 8 0 1.746795 1.153693 -0.210775 20 6 0 0.689471 -0.695928 -1.003376 21 1 0 0.419127 -1.382940 -1.785342 22 6 0 0.689480 0.695925 -1.003379 23 1 0 0.419132 1.382940 -1.785341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405172 0.000000 3 C 2.398121 1.388638 0.000000 4 C 1.388638 2.398118 2.720423 0.000000 5 H 1.087248 2.164482 3.381123 2.156479 0.000000 6 H 2.164482 1.087248 2.156477 3.381122 2.492844 7 H 3.386859 2.150521 1.089126 3.800032 4.281448 8 H 2.150523 3.386858 3.800030 1.089126 2.487080 9 C 2.515870 2.917239 2.551027 1.511914 3.484953 10 H 2.987085 3.483099 3.274830 2.123964 3.827537 11 H 3.391760 3.846096 3.317668 2.154177 4.297505 12 C 2.917256 2.515880 1.511912 2.551030 4.001710 13 H 3.846073 3.391748 2.154170 3.317625 4.929717 14 H 3.483185 2.987148 2.123972 3.274886 4.510474 15 C 4.627375 4.627377 3.780809 3.780805 5.484931 16 H 5.612099 5.612102 4.778407 4.778402 6.402286 17 H 4.851646 4.851645 3.871507 3.871508 5.800270 18 O 3.874122 4.272135 3.837570 2.906856 4.566467 19 O 4.272133 3.874127 2.906864 3.837567 5.157965 20 C 2.781114 3.112944 2.965077 2.237233 3.416223 21 H 2.810280 3.432820 3.677581 2.449526 3.100957 22 C 3.112943 2.781124 2.237248 2.965074 3.891050 23 H 3.432809 2.810283 2.449535 3.677570 4.063347 6 7 8 9 10 6 H 0.000000 7 H 2.487073 0.000000 8 H 4.281451 4.872051 0.000000 9 C 4.001691 3.527670 2.209852 0.000000 10 H 4.510374 4.218493 2.582285 1.102421 0.000000 11 H 4.929744 4.193129 2.486066 1.100112 1.755086 12 C 3.484961 2.209849 3.527668 1.551915 2.181721 13 H 4.297496 2.486078 4.193072 2.200462 2.902666 14 H 3.827595 2.582261 4.218548 2.181723 2.284004 15 C 5.484940 4.183247 4.183231 3.369544 4.376149 16 H 6.402298 5.068730 5.068711 4.443242 5.428200 17 H 5.800273 4.295874 4.295866 3.047326 3.900030 18 O 5.157975 4.524777 3.038375 2.981556 3.975676 19 O 4.566478 3.038397 4.524764 3.531373 4.590865 20 C 3.891062 3.698630 2.626512 2.813278 3.859315 21 H 4.063371 4.450346 2.515935 3.466867 4.394820 22 C 3.416241 2.626538 3.698616 3.174053 4.251270 23 H 3.100970 2.515959 4.450328 4.038760 5.062765 11 12 13 14 15 11 H 0.000000 12 C 2.200461 0.000000 13 H 2.340193 1.100113 0.000000 14 H 2.902618 1.102421 1.755084 0.000000 15 C 2.775408 3.369502 2.775279 4.376073 0.000000 16 H 3.763367 4.443200 3.763243 5.428118 1.098392 17 H 2.301739 3.047283 2.301627 3.899938 1.096818 18 O 2.430971 3.531334 3.362837 4.590822 1.432513 19 O 3.362963 2.981522 2.430857 3.975610 1.432514 20 C 2.799515 3.174021 3.330741 4.251255 2.277887 21 H 3.519193 4.038741 4.342428 5.062777 3.214803 22 C 3.330855 2.813257 2.799418 3.859295 2.277887 23 H 4.342531 3.466846 3.519111 4.394803 3.214808 16 17 18 19 20 16 H 0.000000 17 H 1.826946 0.000000 18 O 2.072048 2.070562 0.000000 19 O 2.072048 2.070563 2.307398 0.000000 20 C 3.037294 2.972457 1.398460 2.273158 0.000000 21 H 3.808167 3.949925 2.072315 3.267487 1.075427 22 C 3.037293 2.972458 2.273158 1.398459 1.391853 23 H 3.808173 3.949928 3.267490 2.072318 2.237464 21 22 23 21 H 0.000000 22 C 2.237462 0.000000 23 H 2.765880 1.075426 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068017 -0.702581 -0.708285 2 6 0 -2.068018 0.702590 -0.708277 3 6 0 -1.142083 1.360215 0.090779 4 6 0 -1.142084 -1.360208 0.090771 5 1 0 -2.641545 -1.246414 -1.454891 6 1 0 -2.641556 1.246430 -1.454869 7 1 0 -1.004647 2.436030 -0.008870 8 1 0 -1.004639 -2.436021 -0.008883 9 6 0 -0.736069 -0.775957 1.424819 10 1 0 -1.449963 -1.141974 2.180940 11 1 0 0.245344 -1.170122 1.727655 12 6 0 -0.736023 0.775959 1.424810 13 1 0 0.245435 1.170071 1.727570 14 1 0 -1.449839 1.142030 2.180979 15 6 0 2.373356 -0.000005 0.384050 16 1 0 3.438565 -0.000008 0.116100 17 1 0 2.210482 -0.000001 1.468707 18 8 0 1.744168 -1.153702 -0.186209 19 8 0 1.744175 1.153695 -0.186216 20 6 0 0.698379 -0.695929 -0.993960 21 1 0 0.439327 -1.382943 -1.779737 22 6 0 0.698386 0.695924 -0.993966 23 1 0 0.439327 1.382937 -1.779742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063282 1.0592168 0.9899674 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 656.3002262340 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 0.006236 -0.000001 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=164757679. 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) = -500.486813490 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.008259901 0.006047490 0.001195510 2 6 -0.008260254 -0.006047390 0.001196100 3 6 0.008645116 -0.000586783 -0.003670317 4 6 0.008645860 0.000587134 -0.003670554 5 1 0.000581881 -0.000240192 -0.001146158 6 1 0.000582086 0.000240217 -0.001146267 7 1 -0.002389117 0.000226499 0.000482895 8 1 -0.002389668 -0.000226709 0.000483117 9 6 -0.000206527 -0.002877151 0.004856632 10 1 0.001507034 0.000582010 -0.001408022 11 1 -0.003324152 -0.000540074 -0.001798386 12 6 -0.000205444 0.002877123 0.004856681 13 1 -0.003325284 0.000540582 -0.001797761 14 1 0.001506451 -0.000582354 -0.001408352 15 6 -0.007251499 -0.000000280 -0.007835029 16 1 0.000424553 0.000000011 0.003740886 17 1 0.003956878 0.000000005 0.000137414 18 8 0.004062377 0.005746530 -0.001398953 19 8 0.004062176 -0.005746444 -0.001399584 20 6 -0.000817225 -0.009557402 0.009118592 21 1 0.001635740 0.002790538 -0.004253504 22 6 -0.000817090 0.009556922 0.009118488 23 1 0.001636007 -0.002790281 -0.004253429 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557402 RMS 0.004102585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754635 RMS 0.001408963 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R11 R8 D97 D95 D85 1 -0.55578 -0.55577 0.18265 -0.18265 -0.14312 D89 R26 D96 D92 D9 1 0.14312 0.13455 0.11441 -0.11441 0.11013 RFO step: Lambda0=7.666178313D-04 Lambda=-3.68970372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752474 RMS(Int)= 0.00035355 Iteration 2 RMS(Cart)= 0.00034735 RMS(Int)= 0.00016663 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R2 2.62415 0.00575 0.00000 -0.00474 -0.00487 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62415 0.00575 0.00000 -0.00475 -0.00487 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R7 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R8 4.22779 0.00084 0.00000 0.12835 0.12849 4.35627 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R11 4.22776 0.00084 0.00000 0.12834 0.12847 4.35623 R12 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R14 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R15 4.34966 0.00153 0.00000 0.07382 0.07381 4.42347 R16 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 4.34945 0.00153 0.00000 0.07388 0.07388 4.42332 R19 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R20 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R21 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R22 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R23 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R24 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R25 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R26 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R27 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 A1 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A4 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06748 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A8 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A9 1.70008 0.00292 0.00000 0.02260 0.02248 1.72256 A10 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A11 1.71643 0.00018 0.00000 0.01635 0.01657 1.73301 A12 1.66306 -0.00130 0.00000 -0.02534 -0.02530 1.63776 A13 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A14 2.09877 -0.00030 0.00000 0.00094 0.00117 2.09995 A15 1.70008 0.00292 0.00000 0.02261 0.02248 1.72256 A16 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A17 1.71642 0.00018 0.00000 0.01635 0.01658 1.73300 A18 1.66308 -0.00130 0.00000 -0.02534 -0.02530 1.63778 A19 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A20 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A21 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A22 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A23 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A24 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A25 2.15140 0.00000 0.00000 0.00512 0.00494 2.15635 A26 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A27 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A28 1.87863 0.00009 0.00000 -0.00033 -0.00037 1.87826 A29 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A30 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A32 2.15149 0.00000 0.00000 0.00509 0.00492 2.15641 A33 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A34 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A35 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A36 1.90546 -0.00011 0.00000 0.01090 0.01094 1.91640 A37 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.06657 -0.00019 0.00000 -0.00782 -0.00790 1.05867 A40 1.81114 -0.00015 0.00000 -0.00277 -0.00277 1.80837 A41 1.81111 -0.00015 0.00000 -0.00276 -0.00276 1.80835 A42 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A43 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A44 1.81105 0.00234 0.00000 0.03136 0.03128 1.84233 A45 1.53721 0.00144 0.00000 0.00834 0.00784 1.54505 A46 1.87227 -0.00033 0.00000 -0.00653 -0.00651 1.86576 A47 1.97475 0.00161 0.00000 0.02147 0.02099 1.99573 A48 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A49 2.26377 -0.00235 0.00000 -0.03653 -0.03635 2.22742 A50 1.81104 0.00234 0.00000 0.03136 0.03128 1.84232 A51 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A52 1.53721 0.00144 0.00000 0.00834 0.00784 1.54505 A53 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A54 1.97475 0.00161 0.00000 0.02147 0.02099 1.99574 A55 2.26377 -0.00235 0.00000 -0.03652 -0.03634 2.22743 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.93783 -0.00118 0.00000 -0.03713 -0.03729 2.90053 D3 -2.93781 0.00118 0.00000 0.03713 0.03729 -2.90052 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -2.96558 -0.00042 0.00000 -0.02218 -0.02190 -2.98748 D6 0.60675 0.00163 0.00000 -0.00763 -0.00750 0.59924 D7 -1.14850 0.00144 0.00000 0.00815 0.00826 -1.14023 D8 -0.02915 -0.00160 0.00000 -0.05918 -0.05900 -0.08814 D9 -2.74000 0.00045 0.00000 -0.04462 -0.04461 -2.78461 D10 1.78794 0.00026 0.00000 -0.02885 -0.02884 1.75910 D11 2.96558 0.00042 0.00000 0.02217 0.02189 2.98747 D12 -0.60673 -0.00163 0.00000 0.00762 0.00750 -0.59923 D13 1.14848 -0.00144 0.00000 -0.00815 -0.00827 1.14022 D14 0.02914 0.00160 0.00000 0.05917 0.05899 0.08813 D15 2.74001 -0.00045 0.00000 0.04463 0.04461 2.78462 D16 -1.78796 -0.00026 0.00000 0.02885 0.02884 -1.75912 D17 0.57574 0.00147 0.00000 -0.00836 -0.00824 0.56750 D18 2.74963 0.00157 0.00000 -0.00067 -0.00069 2.74894 D19 -1.53137 0.00147 0.00000 -0.00515 -0.00510 -1.53647 D20 -2.97779 -0.00069 0.00000 -0.02614 -0.02612 -3.00392 D21 -0.80391 -0.00059 0.00000 -0.01844 -0.01857 -0.82248 D22 1.19828 -0.00070 0.00000 -0.02293 -0.02299 1.17529 D23 -1.20034 -0.00110 0.00000 -0.01960 -0.01938 -1.21972 D24 0.97355 -0.00100 0.00000 -0.01191 -0.01183 0.96172 D25 2.97573 -0.00111 0.00000 -0.01639 -0.01625 2.95949 D26 -3.01402 0.00118 0.00000 0.00076 0.00084 -3.01318 D27 -0.99972 0.00104 0.00000 0.01175 0.01161 -0.98811 D28 1.29047 -0.00100 0.00000 -0.02568 -0.02572 1.26475 D29 1.14220 0.00111 0.00000 0.00318 0.00307 1.14527 D30 -3.12669 0.00097 0.00000 0.01418 0.01385 -3.11284 D31 -0.83650 -0.00107 0.00000 -0.02325 -0.02349 -0.85999 D32 -0.89375 0.00115 0.00000 0.00067 0.00066 -0.89309 D33 1.12055 0.00101 0.00000 0.01167 0.01143 1.13198 D34 -2.87244 -0.00103 0.00000 -0.02576 -0.02590 -2.89835 D35 1.53127 -0.00147 0.00000 0.00518 0.00513 1.53640 D36 -2.74973 -0.00157 0.00000 0.00069 0.00071 -2.74902 D37 -0.57583 -0.00147 0.00000 0.00838 0.00826 -0.56757 D38 -1.19836 0.00070 0.00000 0.02296 0.02302 -1.17535 D39 0.80383 0.00059 0.00000 0.01847 0.01860 0.82242 D40 2.97772 0.00069 0.00000 0.02616 0.02615 3.00387 D41 -2.97582 0.00111 0.00000 0.01642 0.01628 -2.95954 D42 -0.97363 0.00100 0.00000 0.01194 0.01185 -0.96177 D43 1.20026 0.00110 0.00000 0.01963 0.01941 1.21967 D44 3.01402 -0.00118 0.00000 -0.00076 -0.00084 3.01318 D45 -1.29048 0.00100 0.00000 0.02568 0.02573 -1.26475 D46 0.99971 -0.00104 0.00000 -0.01175 -0.01161 0.98810 D47 -1.14219 -0.00111 0.00000 -0.00318 -0.00307 -1.14527 D48 0.83649 0.00107 0.00000 0.02325 0.02349 0.85998 D49 3.12668 -0.00097 0.00000 -0.01418 -0.01385 3.11284 D50 0.89376 -0.00115 0.00000 -0.00068 -0.00066 0.89310 D51 2.87245 0.00103 0.00000 0.02576 0.02590 2.89835 D52 -1.12055 -0.00101 0.00000 -0.01167 -0.01144 -1.13198 D53 1.74717 0.00017 0.00000 0.02733 0.02736 1.77454 D54 -2.51204 0.00020 0.00000 0.02310 0.02321 -2.48883 D55 -0.44408 0.00046 0.00000 0.02550 0.02572 -0.41835 D56 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D57 -2.16545 0.00007 0.00000 0.00198 0.00189 -2.16355 D58 2.08956 -0.00004 0.00000 -0.00210 -0.00215 2.08742 D59 -2.08943 0.00004 0.00000 0.00207 0.00212 -2.08731 D60 2.02825 0.00011 0.00000 0.00407 0.00402 2.03227 D61 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D62 2.16558 -0.00007 0.00000 -0.00201 -0.00193 2.16366 D63 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 D64 -2.02810 -0.00011 0.00000 -0.00410 -0.00406 -2.03216 D65 0.48449 -0.00060 0.00000 -0.03149 -0.03148 0.45302 D66 -1.23146 -0.00048 0.00000 -0.02844 -0.02844 -1.25990 D67 -1.74723 -0.00017 0.00000 -0.02732 -0.02736 -1.77459 D68 0.44401 -0.00046 0.00000 -0.02549 -0.02571 0.41830 D69 2.51197 -0.00020 0.00000 -0.02309 -0.02320 2.48877 D70 -0.48447 0.00060 0.00000 0.03149 0.03147 -0.45300 D71 1.23153 0.00048 0.00000 0.02842 0.02842 1.25995 D72 -2.59074 -0.00012 0.00000 -0.00449 -0.00452 -2.59526 D73 2.59075 0.00012 0.00000 0.00449 0.00452 2.59527 D74 -0.47023 -0.00106 0.00000 -0.01264 -0.01268 -0.48290 D75 -1.57192 -0.00082 0.00000 -0.00366 -0.00364 -1.57556 D76 1.57193 0.00082 0.00000 0.00367 0.00364 1.57557 D77 0.47024 0.00106 0.00000 0.01264 0.01268 0.48291 D78 -2.14134 -0.00278 0.00000 -0.06250 -0.06256 -2.20390 D79 1.98511 -0.00028 0.00000 -0.02238 -0.02240 1.96271 D80 -0.07776 -0.00102 0.00000 -0.04304 -0.04321 -0.12097 D81 2.14134 0.00278 0.00000 0.06250 0.06256 2.20390 D82 -1.98511 0.00028 0.00000 0.02238 0.02240 -1.96271 D83 0.07776 0.00102 0.00000 0.04304 0.04321 0.12097 D84 -1.94274 0.00021 0.00000 0.01921 0.01913 -1.92361 D85 2.70248 -0.00289 0.00000 -0.00999 -0.01050 2.69197 D86 0.04876 0.00057 0.00000 0.02683 0.02685 0.07561 D87 1.94273 -0.00021 0.00000 -0.01921 -0.01913 1.92360 D88 -0.04875 -0.00057 0.00000 -0.02684 -0.02685 -0.07560 D89 -2.70249 0.00289 0.00000 0.00998 0.01050 -2.69199 D90 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D91 1.95134 0.00209 0.00000 0.03281 0.03263 1.98397 D92 -1.78490 -0.00053 0.00000 0.01260 0.01256 -1.77234 D93 -1.95134 -0.00209 0.00000 -0.03281 -0.03263 -1.98397 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 2.54694 -0.00262 0.00000 -0.02021 -0.02007 2.52687 D96 1.78492 0.00053 0.00000 -0.01260 -0.01256 1.77236 D97 -2.54692 0.00262 0.00000 0.02021 0.02007 -2.52686 D98 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117800 0.001800 NO RMS Displacement 0.027483 0.001200 NO Predicted change in Energy=-1.624459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111589 -0.703516 -0.658511 2 6 0 -2.111588 0.703539 -0.658500 3 6 0 -1.170008 1.364007 0.115041 4 6 0 -1.170011 -1.363993 0.115026 5 1 0 -2.677096 -1.244249 -1.414895 6 1 0 -2.677099 1.244284 -1.414872 7 1 0 -1.061516 2.443018 0.015421 8 1 0 -1.061521 -2.443004 0.015398 9 6 0 -0.721207 -0.779127 1.438131 10 1 0 -1.410803 -1.141725 2.213022 11 1 0 0.261888 -1.182011 1.705770 12 6 0 -0.721170 0.779127 1.438128 13 1 0 0.261957 1.181968 1.705711 14 1 0 -1.410707 1.141762 2.213057 15 6 0 2.415276 -0.000013 0.342027 16 1 0 3.488932 -0.000019 0.109444 17 1 0 2.263325 -0.000009 1.429241 18 8 0 1.797824 -1.148526 -0.231543 19 8 0 1.797838 1.148507 -0.231547 20 6 0 0.731415 -0.693878 -1.002806 21 1 0 0.455070 -1.351311 -1.809820 22 6 0 0.731426 0.693869 -1.002811 23 1 0 0.455078 1.351306 -1.809819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399919 1.386058 0.000000 4 C 1.386059 2.399917 2.728001 0.000000 5 H 1.088259 2.164673 3.378612 2.150884 0.000000 6 H 2.164673 1.088259 2.150882 3.378611 2.488533 7 H 3.384895 2.140703 1.089018 3.809860 4.272218 8 H 2.140704 3.384894 3.809860 1.089018 2.468366 9 C 2.516900 2.920157 2.558322 1.514629 3.490215 10 H 2.988115 3.484499 3.276920 2.123434 3.843929 11 H 3.384106 3.844276 3.326101 2.148003 4.287196 12 C 2.920170 2.516908 1.514628 2.558325 4.007423 13 H 3.844258 3.384096 2.147997 3.326069 4.925723 14 H 3.484564 2.988162 2.123440 3.276962 4.523143 15 C 4.689190 4.689194 3.842699 3.842689 5.528757 16 H 5.696535 5.696540 4.854516 4.854504 6.472374 17 H 4.898316 4.898316 3.921152 3.921149 5.834809 18 O 3.957758 4.346946 3.903969 2.995761 4.629730 19 O 4.346942 3.957764 2.995776 3.903959 5.210626 20 C 2.863792 3.186532 3.016602 2.305217 3.477165 21 H 2.886674 3.483630 3.703906 2.519142 3.158780 22 C 3.186529 2.863804 2.305240 3.016591 3.942606 23 H 3.483617 2.886679 2.519157 3.703889 4.086978 6 7 8 9 10 6 H 0.000000 7 H 2.468362 0.000000 8 H 4.272219 4.886022 0.000000 9 C 4.007410 3.538663 2.215507 0.000000 10 H 4.523070 4.219223 2.577765 1.098853 0.000000 11 H 4.925744 4.213017 2.489754 1.095637 1.748377 12 C 3.490220 2.215505 3.538662 1.558254 2.183055 13 H 4.287187 2.489761 4.212977 2.210001 2.907756 14 H 3.843972 2.577752 4.219263 2.183056 2.283487 15 C 5.528766 4.261826 4.261809 3.412622 4.409424 16 H 6.472386 5.165642 5.165622 4.483044 5.453067 17 H 5.834812 4.361403 4.361396 3.084563 3.926454 18 O 5.210638 4.597392 3.148414 3.044632 4.033762 19 O 4.629740 3.148438 4.597376 3.584575 4.638584 20 C 3.942619 3.753866 2.703850 2.841751 3.889887 21 H 4.087001 4.475318 2.612137 3.501457 4.439444 22 C 3.477182 2.703879 3.753849 3.199696 4.277866 23 H 3.158793 2.612163 4.475297 4.058518 5.087236 11 12 13 14 15 11 H 0.000000 12 C 2.209999 0.000000 13 H 2.363979 1.095637 0.000000 14 H 2.907719 1.098853 1.748376 0.000000 15 C 2.809626 3.412594 2.809537 4.409370 0.000000 16 H 3.789350 4.483016 3.789266 5.453009 1.098559 17 H 2.340800 3.084533 2.340722 3.926387 1.097782 18 O 2.472530 3.584548 3.397506 4.638551 1.424539 19 O 3.397595 3.044611 2.472452 4.033719 1.424540 20 C 2.791973 3.199674 3.327951 4.277854 2.263938 21 H 3.524961 4.058506 4.337482 5.087245 3.209184 22 C 3.328033 2.841740 2.791905 3.889877 2.263937 23 H 4.337555 3.501444 3.524900 4.439435 3.209187 16 17 18 19 20 16 H 0.000000 17 H 1.801105 0.000000 18 O 2.072483 2.072193 0.000000 19 O 2.072484 2.072193 2.297033 0.000000 20 C 3.053268 2.956866 1.392401 2.264173 0.000000 21 H 3.835868 3.948077 2.082083 3.247008 1.076966 22 C 3.053266 2.956866 2.264173 1.392399 1.387748 23 H 3.835874 3.948078 3.247011 2.082084 2.215945 21 22 23 21 H 0.000000 22 C 2.215942 0.000000 23 H 2.702617 1.076965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103589 -0.703530 -0.716459 2 6 0 -2.103594 0.703525 -0.716456 3 6 0 -1.183549 1.364003 0.082571 4 6 0 -1.183539 -1.363998 0.082571 5 1 0 -2.648172 -1.244270 -1.488039 6 1 0 -2.648187 1.244263 -1.488031 7 1 0 -1.072376 2.443014 -0.014048 8 1 0 -1.072357 -2.443009 -0.014042 9 6 0 -0.771131 -0.779121 1.417465 10 1 0 -1.481683 -1.141719 2.173187 11 1 0 0.204269 -1.181999 1.711922 12 6 0 -0.771102 0.779133 1.417454 13 1 0 0.204328 1.181980 1.711851 14 1 0 -1.481598 1.141768 2.173211 15 6 0 2.394183 0.000001 0.407641 16 1 0 3.473804 -0.000001 0.204542 17 1 0 2.212521 0.000010 1.490288 18 8 0 1.792672 -1.148518 -0.182612 19 8 0 1.792674 1.148515 -0.182629 20 6 0 0.747777 -0.693880 -0.982786 21 1 0 0.493633 -1.351318 -1.797059 22 6 0 0.747781 0.693868 -0.982798 23 1 0 0.493629 1.351299 -1.797074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097646 1.0247913 0.9593769 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 652.1164917239 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000002 0.005304 -0.000001 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=164757679. 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) = -500.488546793 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.001320079 0.000251386 -0.000001671 2 6 -0.001320283 -0.000251338 -0.000001720 3 6 0.000989784 0.000058231 -0.000512193 4 6 0.000989741 -0.000058258 -0.000512343 5 1 -0.000001818 0.000008962 -0.000053465 6 1 -0.000001769 -0.000008962 -0.000053501 7 1 -0.000296238 0.000081805 0.000328496 8 1 -0.000296392 -0.000081834 0.000328574 9 6 -0.000470278 0.000035912 0.000447787 10 1 0.000004935 0.000012657 0.000041877 11 1 -0.000232339 -0.000223158 -0.000409458 12 6 -0.000470261 -0.000035852 0.000447767 13 1 -0.000232726 0.000223373 -0.000408979 14 1 0.000004734 -0.000012748 0.000041715 15 6 0.000131957 -0.000000007 -0.000640837 16 1 0.000049533 0.000000010 0.000215368 17 1 0.000254549 -0.000000067 0.000344852 18 8 0.001351211 0.000041546 -0.000356146 19 8 0.001351267 -0.000041627 -0.000356355 20 6 -0.000533296 -0.001379966 0.001107336 21 1 0.000290479 0.000356792 -0.000552261 22 6 -0.000533238 0.001379901 0.001107419 23 1 0.000290525 -0.000356759 -0.000552262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379966 RMS 0.000542925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012263 RMS 0.000248886 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R11 R8 D95 D97 D85 1 -0.55808 -0.55807 -0.17998 0.17998 -0.14544 D89 R26 D96 D92 D6 1 0.14544 0.13255 0.11202 -0.11202 0.10535 RFO step: Lambda0=3.114131505D-06 Lambda=-2.23684725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856409 RMS(Int)= 0.00007639 Iteration 2 RMS(Cart)= 0.00006836 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R8 4.35627 0.00064 0.00000 0.02336 0.02339 4.37966 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00070 2.86294 R11 4.35623 0.00064 0.00000 0.02347 0.02349 4.37972 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 4.42347 0.00052 0.00000 -0.00010 -0.00011 4.42336 R16 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 4.42332 0.00052 0.00000 0.00003 0.00002 4.42334 R19 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R20 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R21 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R22 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R23 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R24 2.63125 0.00053 0.00000 0.00104 0.00110 2.63236 R25 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R26 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R27 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 A1 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A8 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A9 1.72256 0.00058 0.00000 0.00440 0.00441 1.72697 A10 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A11 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A12 1.63776 -0.00025 0.00000 -0.00359 -0.00361 1.63415 A13 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A14 2.09995 -0.00011 0.00000 -0.00060 -0.00061 2.09934 A15 1.72256 0.00058 0.00000 0.00438 0.00439 1.72696 A16 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A17 1.73300 0.00002 0.00000 0.00629 0.00629 1.73929 A18 1.63778 -0.00025 0.00000 -0.00363 -0.00364 1.63414 A19 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87986 A20 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A23 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A24 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A25 2.15635 0.00021 0.00000 -0.00155 -0.00157 2.15477 A26 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A27 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A28 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A29 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A30 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A31 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A32 2.15641 0.00021 0.00000 -0.00161 -0.00163 2.15478 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A35 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A36 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A37 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A38 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A39 1.05867 -0.00018 0.00000 0.00261 0.00260 1.06127 A40 1.80837 0.00013 0.00000 0.01428 0.01423 1.82261 A41 1.80835 0.00013 0.00000 0.01429 0.01425 1.82260 A42 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A43 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A44 1.84233 0.00054 0.00000 0.01946 0.01950 1.86183 A45 1.54505 0.00016 0.00000 -0.00003 -0.00007 1.54499 A46 1.86576 -0.00010 0.00000 -0.00146 -0.00146 1.86430 A47 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A48 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A49 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21949 A50 1.84232 0.00054 0.00000 0.01947 0.01951 1.86183 A51 1.86575 -0.00010 0.00000 -0.00143 -0.00144 1.86431 A52 1.54505 0.00016 0.00000 0.00000 -0.00004 1.54501 A53 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A54 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A55 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 2.90053 -0.00009 0.00000 -0.00130 -0.00130 2.89923 D3 -2.90052 0.00009 0.00000 0.00130 0.00130 -2.89922 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.98748 -0.00015 0.00000 -0.00872 -0.00872 -2.99620 D6 0.59924 0.00025 0.00000 -0.00045 -0.00046 0.59879 D7 -1.14023 0.00022 0.00000 0.00129 0.00130 -1.13893 D8 -0.08814 -0.00025 0.00000 -0.01013 -0.01013 -0.09827 D9 -2.78461 0.00015 0.00000 -0.00186 -0.00187 -2.78647 D10 1.75910 0.00012 0.00000 -0.00011 -0.00011 1.75899 D11 2.98747 0.00015 0.00000 0.00874 0.00874 2.99621 D12 -0.59923 -0.00025 0.00000 0.00042 0.00042 -0.59881 D13 1.14022 -0.00022 0.00000 -0.00128 -0.00129 1.13893 D14 0.08813 0.00025 0.00000 0.01016 0.01016 0.09829 D15 2.78462 -0.00015 0.00000 0.00183 0.00184 2.78646 D16 -1.75912 -0.00012 0.00000 0.00014 0.00013 -1.75899 D17 0.56750 0.00029 0.00000 -0.00032 -0.00032 0.56718 D18 2.74894 0.00025 0.00000 -0.00040 -0.00041 2.74853 D19 -1.53647 0.00027 0.00000 -0.00174 -0.00174 -1.53822 D20 -3.00392 -0.00011 0.00000 -0.00809 -0.00809 -3.01201 D21 -0.82248 -0.00014 0.00000 -0.00817 -0.00818 -0.83065 D22 1.17529 -0.00012 0.00000 -0.00951 -0.00951 1.16578 D23 -1.21972 -0.00022 0.00000 -0.00316 -0.00317 -1.22290 D24 0.96172 -0.00025 0.00000 -0.00324 -0.00326 0.95846 D25 2.95949 -0.00023 0.00000 -0.00458 -0.00459 2.95489 D26 -3.01318 0.00010 0.00000 -0.00587 -0.00586 -3.01904 D27 -0.98811 0.00011 0.00000 0.00178 0.00178 -0.98632 D28 1.26475 -0.00010 0.00000 -0.00701 -0.00701 1.25774 D29 1.14527 -0.00002 0.00000 -0.00821 -0.00821 1.13706 D30 -3.11284 -0.00001 0.00000 -0.00055 -0.00057 -3.11341 D31 -0.85999 -0.00022 0.00000 -0.00934 -0.00937 -0.86935 D32 -0.89309 0.00003 0.00000 -0.00655 -0.00654 -0.89963 D33 1.13198 0.00004 0.00000 0.00111 0.00110 1.13308 D34 -2.89835 -0.00017 0.00000 -0.00768 -0.00770 -2.90604 D35 1.53640 -0.00027 0.00000 0.00183 0.00184 1.53823 D36 -2.74902 -0.00025 0.00000 0.00049 0.00050 -2.74852 D37 -0.56757 -0.00029 0.00000 0.00041 0.00041 -0.56716 D38 -1.17535 0.00012 0.00000 0.00955 0.00955 -1.16580 D39 0.82242 0.00014 0.00000 0.00821 0.00822 0.83064 D40 3.00387 0.00011 0.00000 0.00812 0.00812 3.01199 D41 -2.95954 0.00023 0.00000 0.00463 0.00464 -2.95490 D42 -0.96177 0.00025 0.00000 0.00329 0.00331 -0.95846 D43 1.21967 0.00022 0.00000 0.00321 0.00322 1.22289 D44 3.01318 -0.00010 0.00000 0.00587 0.00586 3.01904 D45 -1.26475 0.00010 0.00000 0.00701 0.00701 -1.25774 D46 0.98810 -0.00011 0.00000 -0.00178 -0.00178 0.98632 D47 -1.14527 0.00002 0.00000 0.00820 0.00821 -1.13706 D48 0.85998 0.00022 0.00000 0.00934 0.00936 0.86935 D49 3.11284 0.00001 0.00000 0.00055 0.00057 3.11341 D50 0.89310 -0.00003 0.00000 0.00654 0.00653 0.89963 D51 2.89835 0.00017 0.00000 0.00768 0.00769 2.90604 D52 -1.13198 -0.00004 0.00000 -0.00111 -0.00110 -1.13309 D53 1.77454 0.00015 0.00000 0.00490 0.00487 1.77941 D54 -2.48883 0.00013 0.00000 0.00453 0.00451 -2.48432 D55 -0.41835 0.00011 0.00000 0.00609 0.00607 -0.41229 D56 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D57 -2.16355 0.00000 0.00000 0.00413 0.00416 -2.15940 D58 2.08742 0.00000 0.00000 0.00228 0.00230 2.08971 D59 -2.08731 0.00000 0.00000 -0.00240 -0.00241 -2.08973 D60 2.03227 0.00000 0.00000 0.00178 0.00179 2.03407 D61 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D62 2.16366 0.00000 0.00000 -0.00424 -0.00427 2.15939 D63 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D64 -2.03216 0.00000 0.00000 -0.00190 -0.00192 -2.03408 D65 0.45302 -0.00014 0.00000 -0.00676 -0.00674 0.44628 D66 -1.25990 -0.00019 0.00000 -0.01614 -0.01615 -1.27605 D67 -1.77459 -0.00015 0.00000 -0.00484 -0.00481 -1.77940 D68 0.41830 -0.00011 0.00000 -0.00603 -0.00600 0.41230 D69 2.48877 -0.00013 0.00000 -0.00446 -0.00444 2.48433 D70 -0.45300 0.00014 0.00000 0.00674 0.00671 -0.44629 D71 1.25995 0.00019 0.00000 0.01609 0.01610 1.27605 D72 -2.59526 -0.00007 0.00000 0.00346 0.00352 -2.59174 D73 2.59527 0.00007 0.00000 -0.00346 -0.00353 2.59174 D74 -0.48290 -0.00017 0.00000 0.00291 0.00305 -0.47985 D75 -1.57556 -0.00002 0.00000 -0.00401 -0.00400 -1.57956 D76 1.57557 0.00002 0.00000 0.00399 0.00399 1.57956 D77 0.48291 0.00017 0.00000 -0.00293 -0.00306 0.47985 D78 -2.20390 -0.00038 0.00000 -0.03703 -0.03697 -2.24088 D79 1.96271 -0.00043 0.00000 -0.03478 -0.03475 1.92796 D80 -0.12097 -0.00025 0.00000 -0.03838 -0.03840 -0.15938 D81 2.20390 0.00038 0.00000 0.03703 0.03698 2.24088 D82 -1.96271 0.00043 0.00000 0.03479 0.03475 -1.92795 D83 0.12097 0.00025 0.00000 0.03839 0.03841 0.15938 D84 -1.92361 0.00006 0.00000 0.01616 0.01610 -1.90750 D85 2.69197 -0.00041 0.00000 0.00707 0.00704 2.69901 D86 0.07561 0.00013 0.00000 0.02397 0.02398 0.09959 D87 1.92360 -0.00006 0.00000 -0.01615 -0.01610 1.90751 D88 -0.07560 -0.00013 0.00000 -0.02399 -0.02400 -0.09960 D89 -2.69199 0.00041 0.00000 -0.00703 -0.00699 -2.69898 D90 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D91 1.98397 0.00049 0.00000 0.02152 0.02153 2.00550 D92 -1.77234 -0.00001 0.00000 0.00493 0.00494 -1.76740 D93 -1.98397 -0.00049 0.00000 -0.02151 -0.02153 -2.00550 D94 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D95 2.52687 -0.00050 0.00000 -0.01658 -0.01658 2.51029 D96 1.77236 0.00001 0.00000 -0.00499 -0.00500 1.76736 D97 -2.52686 0.00050 0.00000 0.01654 0.01653 -2.51032 D98 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043320 0.001800 NO RMS Displacement 0.008550 0.001200 NO Predicted change in Energy=-1.121434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119058 -0.704011 -0.656099 2 6 0 -2.119047 0.704041 -0.656097 3 6 0 -1.176632 1.364936 0.116501 4 6 0 -1.176666 -1.364928 0.116506 5 1 0 -2.684595 -1.244166 -1.412952 6 1 0 -2.684577 1.244207 -1.412947 7 1 0 -1.074656 2.445099 0.022036 8 1 0 -1.074702 -2.445091 0.022030 9 6 0 -0.726403 -0.779213 1.439167 10 1 0 -1.413346 -1.141871 2.216477 11 1 0 0.257001 -1.184614 1.701286 12 6 0 -0.726388 0.779211 1.439167 13 1 0 0.257022 1.184594 1.701288 14 1 0 -1.413330 1.141883 2.216471 15 6 0 2.426974 -0.000013 0.339017 16 1 0 3.504556 -0.000018 0.127763 17 1 0 2.256796 -0.000017 1.424483 18 8 0 1.820748 -1.148052 -0.248311 19 8 0 1.820758 1.148036 -0.248302 20 6 0 0.739916 -0.694417 -1.000910 21 1 0 0.460699 -1.345240 -1.812685 22 6 0 0.739915 0.694415 -1.000903 23 1 0 0.460726 1.345238 -1.812690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401171 1.386303 0.000000 4 C 1.386301 2.401172 2.729864 0.000000 5 H 1.088313 2.165221 3.379436 2.151203 0.000000 6 H 2.165221 1.088313 2.151206 3.379438 2.488372 7 H 3.386375 2.140537 1.089071 3.812563 4.273379 8 H 2.140537 3.386376 3.812561 1.089071 2.468431 9 C 2.516999 2.920553 2.559204 1.515002 3.490742 10 H 2.990225 3.486702 3.278721 2.125006 3.846985 11 H 3.381405 3.843160 3.326718 2.144631 4.284275 12 C 2.920551 2.516998 1.515004 2.559202 4.007893 13 H 3.843158 3.381406 2.144630 3.326719 4.924478 14 H 3.486694 2.990216 2.125006 3.278714 4.525710 15 C 4.706621 4.706618 3.859867 3.859887 5.544858 16 H 5.721458 5.721455 4.876141 4.876161 6.498254 17 H 4.896174 4.896173 3.919482 3.919496 5.832348 18 O 3.985666 4.372473 3.928420 3.027312 4.654433 19 O 4.372473 3.985660 3.027288 3.928438 5.232327 20 C 2.879708 3.201288 3.026995 2.317648 3.492747 21 H 2.898968 3.491753 3.707785 2.530441 3.172204 22 C 3.201283 2.879695 2.317615 3.027008 3.956659 23 H 3.491763 2.898977 2.530437 3.707809 4.093635 6 7 8 9 10 6 H 0.000000 7 H 2.468433 0.000000 8 H 4.273380 4.890191 0.000000 9 C 4.007895 3.539171 2.214665 0.000000 10 H 4.525717 4.218607 2.574619 1.098919 0.000000 11 H 4.924479 4.215212 2.486390 1.095509 1.748517 12 C 3.490741 2.214663 3.539170 1.558425 2.183273 13 H 4.284276 2.486390 4.215212 2.211871 2.909981 14 H 3.846974 2.574611 4.218605 2.183273 2.283754 15 C 5.544855 4.282577 4.282596 3.429471 4.424563 16 H 6.498250 5.192203 5.192222 4.497549 5.463728 17 H 5.832347 4.363946 4.363959 3.083316 3.924414 18 O 5.232326 4.622466 3.184184 3.077597 4.066274 19 O 4.654427 3.184161 4.622481 3.612461 4.666716 20 C 3.956664 3.767712 2.721049 2.848027 3.897221 21 H 4.093628 4.482209 2.633118 3.507726 4.448321 22 C 3.492735 2.721023 3.767722 3.205559 4.284859 23 H 3.172213 2.633119 4.482224 4.061668 5.092352 11 12 13 14 15 11 H 0.000000 12 C 2.211871 0.000000 13 H 2.369208 1.095509 0.000000 14 H 2.909985 1.098918 1.748518 0.000000 15 C 2.822736 3.429463 2.822723 4.424556 0.000000 16 H 3.798138 4.497540 3.798126 5.463721 1.098094 17 H 2.340741 3.083310 2.340731 3.924411 1.098725 18 O 2.499514 3.612455 3.418686 4.666714 1.424942 19 O 3.418696 3.077586 2.499502 4.066260 1.424941 20 C 2.788433 3.205558 3.326521 4.284857 2.263574 21 H 3.523533 4.061652 4.334692 5.092334 3.210249 22 C 3.326527 2.848012 2.788422 3.897202 2.263578 23 H 4.334707 3.507734 3.523542 4.448323 3.210245 16 17 18 19 20 16 H 0.000000 17 H 1.799552 0.000000 18 O 2.072348 2.075178 0.000000 19 O 2.072349 2.075178 2.296088 0.000000 20 C 3.065832 2.943747 1.392978 2.264789 0.000000 21 H 3.852276 3.938889 2.082278 3.242450 1.077271 22 C 3.065839 2.943749 2.264792 1.392982 1.388832 23 H 3.852269 3.938892 3.242443 2.082279 2.212945 21 22 23 21 H 0.000000 22 C 2.212950 0.000000 23 H 2.690478 1.077272 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110579 -0.704012 -0.723646 2 6 0 -2.110572 0.704040 -0.723632 3 6 0 -1.194026 1.364931 0.079489 4 6 0 -1.194052 -1.364932 0.079470 5 1 0 -2.650967 -1.244161 -1.498658 6 1 0 -2.650957 1.244211 -1.498631 7 1 0 -1.089009 2.445096 -0.011569 8 1 0 -1.089038 -2.445095 -0.011618 9 6 0 -0.787447 -0.779228 1.416202 10 1 0 -1.499533 -1.141894 2.170543 11 1 0 0.186825 -1.184628 1.710454 12 6 0 -0.787438 0.779197 1.416215 13 1 0 0.186838 1.184580 1.710478 14 1 0 -1.499524 1.141860 2.170556 15 6 0 2.400339 -0.000008 0.420155 16 1 0 3.484274 -0.000009 0.244385 17 1 0 2.194624 -0.000023 1.499450 18 8 0 1.813721 -1.148045 -0.186765 19 8 0 1.813723 1.148043 -0.186736 20 6 0 0.758173 -0.694406 -0.974430 21 1 0 0.505753 -1.345224 -1.794939 22 6 0 0.758167 0.694426 -0.974411 23 1 0 0.505772 1.345254 -1.794920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093590 1.0139452 0.9497345 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 650.6373710634 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000007 0.002110 0.000001 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=164757679. 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) = -500.488665599 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000039614 -0.000063851 0.000006686 2 6 0.000040643 0.000064028 0.000006783 3 6 -0.000352736 -0.000046141 -0.000025759 4 6 -0.000351463 0.000045627 -0.000026217 5 1 -0.000015937 -0.000007272 0.000024726 6 1 -0.000015841 0.000007290 0.000024633 7 1 0.000034781 -0.000006117 0.000011240 8 1 0.000034415 0.000006041 0.000011512 9 6 0.000000457 0.000014229 0.000015628 10 1 -0.000023629 0.000003244 -0.000048294 11 1 0.000009646 0.000089216 0.000076512 12 6 0.000000401 -0.000013998 0.000015161 13 1 0.000009757 -0.000089223 0.000076904 14 1 -0.000023597 -0.000003179 -0.000048248 15 6 0.000090298 0.000000057 -0.000598097 16 1 -0.000070159 0.000000103 -0.000028741 17 1 -0.000194633 0.000000012 -0.000110905 18 8 0.000163245 0.000156784 0.000209476 19 8 0.000162829 -0.000156876 0.000209203 20 6 0.000281190 0.000243429 0.000053000 21 1 -0.000050983 -0.000006475 0.000045774 22 6 0.000283169 -0.000243473 0.000052762 23 1 -0.000051466 0.000006541 0.000046260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598097 RMS 0.000132362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321186 RMS 0.000061706 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D97 D95 D85 1 -0.56337 -0.56333 0.17300 -0.17299 -0.14700 D89 R26 D96 D92 D6 1 0.14700 0.13291 0.11390 -0.11389 0.10521 RFO step: Lambda0=2.370608561D-06 Lambda=-7.92245903D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185824 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R8 4.37966 0.00024 0.00000 -0.00228 -0.00228 4.37738 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 4.37972 0.00024 0.00000 -0.00248 -0.00248 4.37724 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42336 0.00003 0.00000 0.01167 0.01167 4.43503 R16 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 4.42334 0.00003 0.00000 0.01169 0.01170 4.43504 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R23 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R24 2.63236 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R25 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R26 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R27 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 A1 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A8 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09902 A9 1.72697 0.00007 0.00000 0.00043 0.00044 1.72740 A10 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A11 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A12 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63497 A13 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A14 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A15 1.72696 0.00007 0.00000 0.00047 0.00048 1.72743 A16 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A17 1.73929 -0.00002 0.00000 0.00047 0.00047 1.73975 A18 1.63414 -0.00006 0.00000 0.00086 0.00086 1.63500 A19 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A23 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A24 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A25 2.15477 0.00002 0.00000 0.00106 0.00105 2.15582 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A27 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A28 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A30 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A31 1.84396 0.00003 0.00000 0.00036 0.00037 1.84432 A32 2.15478 0.00002 0.00000 0.00106 0.00105 2.15583 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A35 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A36 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A37 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A38 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.06127 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A40 1.82261 0.00011 0.00000 0.00108 0.00107 1.82368 A41 1.82260 0.00011 0.00000 0.00107 0.00107 1.82367 A42 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A43 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A44 1.86183 0.00011 0.00000 0.00300 0.00300 1.86483 A45 1.54499 -0.00007 0.00000 -0.00028 -0.00028 1.54470 A46 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A47 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A48 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A49 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A50 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A51 1.86431 -0.00002 0.00000 -0.00007 -0.00007 1.86424 A52 1.54501 -0.00007 0.00000 -0.00035 -0.00035 1.54466 A53 1.90249 -0.00002 0.00000 -0.00025 -0.00025 1.90225 A54 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A55 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 2.89923 0.00001 0.00000 0.00073 0.00073 2.89997 D3 -2.89922 -0.00001 0.00000 -0.00077 -0.00077 -2.89999 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99620 0.00000 0.00000 -0.00069 -0.00069 -2.99689 D6 0.59879 -0.00001 0.00000 0.00138 0.00138 0.60017 D7 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D8 -0.09827 0.00001 0.00000 0.00008 0.00008 -0.09819 D9 -2.78647 0.00000 0.00000 0.00215 0.00215 -2.78432 D10 1.75899 0.00003 0.00000 0.00092 0.00092 1.75991 D11 2.99621 0.00000 0.00000 0.00065 0.00065 2.99686 D12 -0.59881 0.00001 0.00000 -0.00132 -0.00132 -0.60012 D13 1.13893 -0.00002 0.00000 -0.00016 -0.00016 1.13878 D14 0.09829 -0.00001 0.00000 -0.00014 -0.00014 0.09815 D15 2.78646 0.00000 0.00000 -0.00212 -0.00212 2.78434 D16 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75994 D17 0.56718 0.00000 0.00000 0.00125 0.00126 0.56843 D18 2.74853 -0.00001 0.00000 0.00053 0.00053 2.74906 D19 -1.53822 0.00002 0.00000 0.00117 0.00117 -1.53705 D20 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D21 -0.83065 -0.00001 0.00000 -0.00128 -0.00128 -0.83194 D22 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16513 D23 -1.22290 -0.00005 0.00000 0.00030 0.00030 -1.22259 D24 0.95846 -0.00006 0.00000 -0.00042 -0.00042 0.95804 D25 2.95489 -0.00003 0.00000 0.00021 0.00021 2.95511 D26 -3.01904 -0.00002 0.00000 -0.00118 -0.00118 -3.02022 D27 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D28 1.25774 0.00000 0.00000 -0.00125 -0.00125 1.25648 D29 1.13706 -0.00003 0.00000 -0.00140 -0.00140 1.13565 D30 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11368 D31 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87083 D32 -0.89963 0.00000 0.00000 -0.00125 -0.00125 -0.90088 D33 1.13308 0.00002 0.00000 -0.00011 -0.00011 1.13297 D34 -2.90604 0.00002 0.00000 -0.00132 -0.00132 -2.90736 D35 1.53823 -0.00002 0.00000 -0.00124 -0.00124 1.53700 D36 -2.74852 0.00001 0.00000 -0.00060 -0.00060 -2.74912 D37 -0.56716 0.00000 0.00000 -0.00133 -0.00133 -0.56849 D38 -1.16580 -0.00002 0.00000 0.00067 0.00067 -1.16513 D39 0.83064 0.00001 0.00000 0.00130 0.00131 0.83195 D40 3.01199 -0.00001 0.00000 0.00058 0.00058 3.01257 D41 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D42 -0.95846 0.00006 0.00000 0.00042 0.00042 -0.95804 D43 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22259 D44 3.01904 0.00002 0.00000 0.00119 0.00119 3.02023 D45 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25648 D46 0.98632 0.00000 0.00000 0.00006 0.00006 0.98638 D47 -1.13706 0.00003 0.00000 0.00142 0.00142 -1.13564 D48 0.86935 0.00001 0.00000 0.00149 0.00149 0.87084 D49 3.11341 0.00001 0.00000 0.00028 0.00028 3.11369 D50 0.89963 0.00000 0.00000 0.00126 0.00126 0.90089 D51 2.90604 -0.00002 0.00000 0.00133 0.00133 2.90737 D52 -1.13309 -0.00002 0.00000 0.00012 0.00013 -1.13296 D53 1.77941 -0.00005 0.00000 -0.00541 -0.00541 1.77400 D54 -2.48432 -0.00004 0.00000 -0.00516 -0.00516 -2.48948 D55 -0.41229 -0.00004 0.00000 -0.00506 -0.00506 -0.41735 D56 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D57 -2.15940 0.00001 0.00000 -0.00002 -0.00002 -2.15942 D58 2.08971 -0.00001 0.00000 -0.00015 -0.00015 2.08957 D59 -2.08973 0.00001 0.00000 0.00022 0.00022 -2.08950 D60 2.03407 0.00002 0.00000 0.00017 0.00017 2.03423 D61 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D62 2.15939 -0.00001 0.00000 0.00009 0.00009 2.15948 D63 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D64 -2.03408 -0.00002 0.00000 -0.00010 -0.00009 -2.03417 D65 0.44628 0.00004 0.00000 0.00511 0.00511 0.45139 D66 -1.27605 -0.00002 0.00000 0.00514 0.00514 -1.27091 D67 -1.77940 0.00005 0.00000 0.00535 0.00535 -1.77404 D68 0.41230 0.00004 0.00000 0.00500 0.00500 0.41730 D69 2.48433 0.00004 0.00000 0.00510 0.00510 2.48943 D70 -0.44629 -0.00004 0.00000 -0.00508 -0.00508 -0.45137 D71 1.27605 0.00002 0.00000 -0.00510 -0.00511 1.27094 D72 -2.59174 -0.00001 0.00000 -0.00194 -0.00194 -2.59368 D73 2.59174 0.00001 0.00000 0.00193 0.00193 2.59367 D74 -0.47985 -0.00003 0.00000 -0.00168 -0.00167 -0.48153 D75 -1.57956 -0.00002 0.00000 0.00219 0.00219 -1.57737 D76 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D77 0.47985 0.00003 0.00000 0.00168 0.00168 0.48153 D78 -2.24088 -0.00002 0.00000 -0.00039 -0.00039 -2.24126 D79 1.92796 -0.00007 0.00000 -0.00090 -0.00090 1.92706 D80 -0.15938 0.00006 0.00000 0.00067 0.00067 -0.15871 D81 2.24088 0.00002 0.00000 0.00037 0.00037 2.24125 D82 -1.92795 0.00007 0.00000 0.00087 0.00088 -1.92708 D83 0.15938 -0.00006 0.00000 -0.00069 -0.00069 0.15869 D84 -1.90750 -0.00008 0.00000 -0.00185 -0.00185 -1.90935 D85 2.69901 -0.00004 0.00000 -0.00293 -0.00293 2.69608 D86 0.09959 -0.00005 0.00000 -0.00046 -0.00046 0.09913 D87 1.90751 0.00008 0.00000 0.00185 0.00185 1.90935 D88 -0.09960 0.00005 0.00000 0.00050 0.00050 -0.09910 D89 -2.69898 0.00004 0.00000 0.00284 0.00284 -2.69614 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 2.00550 0.00011 0.00000 0.00332 0.00332 2.00883 D92 -1.76740 0.00010 0.00000 0.00099 0.00099 -1.76641 D93 -2.00550 -0.00011 0.00000 -0.00335 -0.00335 -2.00885 D94 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D95 2.51029 -0.00001 0.00000 -0.00237 -0.00237 2.50793 D96 1.76736 -0.00010 0.00000 -0.00088 -0.00088 1.76648 D97 -2.51032 0.00001 0.00000 0.00245 0.00245 -2.50787 D98 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009819 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.775844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118812 -0.703881 -0.656863 2 6 0 -2.118812 0.703908 -0.656856 3 6 0 -1.176505 1.364654 0.116399 4 6 0 -1.176483 -1.364625 0.116375 5 1 0 -2.684470 -1.244311 -1.413413 6 1 0 -2.684469 1.244344 -1.413402 7 1 0 -1.074772 2.444899 0.022548 8 1 0 -1.074764 -2.444873 0.022530 9 6 0 -0.728496 -0.779088 1.440052 10 1 0 -1.416872 -1.142014 2.215911 11 1 0 0.254764 -1.183656 1.704054 12 6 0 -0.728487 0.779106 1.440057 13 1 0 0.254786 1.183661 1.704033 14 1 0 -1.416833 1.142034 2.215943 15 6 0 2.430298 -0.000028 0.336087 16 1 0 3.507344 -0.000037 0.122567 17 1 0 2.261578 -0.000023 1.421704 18 8 0 1.822741 -1.147872 -0.248803 19 8 0 1.822763 1.147831 -0.248804 20 6 0 0.740021 -0.694606 -0.998752 21 1 0 0.460569 -1.344555 -1.811165 22 6 0 0.740051 0.694584 -0.998761 23 1 0 0.460572 1.344554 -1.811146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400982 1.386525 0.000000 4 C 1.386529 2.400979 2.729279 0.000000 5 H 1.088301 2.165157 3.379494 2.151453 0.000000 6 H 2.165156 1.088302 2.151447 3.379491 2.488655 7 H 3.386213 2.140714 1.089077 3.812037 4.273568 8 H 2.140715 3.386211 3.812041 1.089077 2.468691 9 C 2.517079 2.920493 2.558984 1.515146 3.490634 10 H 2.989568 3.486107 3.278584 2.124946 3.845681 11 H 3.382008 3.843261 3.326118 2.145213 4.285017 12 C 2.920502 2.517083 1.515143 2.558988 4.007790 13 H 3.843256 3.382001 2.145212 3.326102 4.924707 14 H 3.486143 2.989599 2.124947 3.278611 4.524795 15 C 4.709115 4.709126 3.862596 3.862547 5.547057 16 H 5.723333 5.723344 4.878612 4.878563 6.499693 17 H 4.899355 4.899362 3.922573 3.922535 5.835197 18 O 3.987416 4.373950 3.929584 3.029139 4.656240 19 O 4.373942 3.987429 3.029191 3.929538 5.233909 20 C 2.879219 3.200884 3.026084 2.316337 3.493030 21 H 2.897599 3.490249 3.706120 2.528982 3.171675 22 C 3.200890 2.879250 2.316411 3.026049 3.957094 23 H 3.490226 2.897590 2.529003 3.706067 4.092884 6 7 8 9 10 6 H 0.000000 7 H 2.468686 0.000000 8 H 4.273567 4.889772 0.000000 9 C 4.007781 3.538830 2.214522 0.000000 10 H 4.524757 4.218272 2.573986 1.098879 0.000000 11 H 4.924714 4.214444 2.487134 1.095523 1.748742 12 C 3.490637 2.214523 3.538832 1.558194 2.183237 13 H 4.285009 2.487135 4.214429 2.211089 2.909506 14 H 3.845713 2.573994 4.218290 2.183237 2.284047 15 C 5.547073 4.285031 4.284979 3.435645 4.431545 16 H 6.499711 5.194564 5.194511 4.503890 5.471207 17 H 5.835209 4.366522 4.366481 3.089955 3.932671 18 O 5.233922 4.623550 3.186121 3.081727 4.070619 19 O 4.656259 3.186178 4.623506 3.615823 4.670487 20 C 3.957095 3.767362 2.720275 2.848059 3.896976 21 H 4.092906 4.481042 2.632562 3.507712 4.447826 22 C 3.493065 2.720341 3.767330 3.205643 4.284802 23 H 3.171676 2.632579 4.481002 4.061284 5.091660 11 12 13 14 15 11 H 0.000000 12 C 2.211088 0.000000 13 H 2.367317 1.095524 0.000000 14 H 2.909484 1.098879 1.748741 0.000000 15 C 2.829357 3.435655 2.829355 4.431544 0.000000 16 H 3.805435 4.503899 3.805431 5.471203 1.098006 17 H 2.346915 3.089962 2.346920 3.932660 1.098650 18 O 2.504692 3.615834 3.421710 4.670490 1.424348 19 O 3.421711 3.081734 2.504678 4.070626 1.424351 20 C 2.789230 3.205640 3.326919 4.284802 2.263022 21 H 3.524913 4.061310 4.334841 5.091695 3.209093 22 C 3.326935 2.848083 2.789225 3.897009 2.263016 23 H 4.334839 3.507693 3.524872 4.447821 3.209101 16 17 18 19 20 16 H 0.000000 17 H 1.799914 0.000000 18 O 2.072035 2.073820 0.000000 19 O 2.072035 2.073819 2.295703 0.000000 20 C 3.065593 2.942140 1.392895 2.264802 0.000000 21 H 3.850959 3.937365 2.082108 3.241687 1.077285 22 C 3.065581 2.942138 2.264796 1.392887 1.389190 23 H 3.850973 3.937364 3.241698 2.082109 2.212747 21 22 23 21 H 0.000000 22 C 2.212736 0.000000 23 H 2.689108 1.077283 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110184 -0.703932 -0.725744 2 6 0 -2.110205 0.703858 -0.725779 3 6 0 -1.194313 1.364641 0.078559 4 6 0 -1.194251 -1.364638 0.078617 5 1 0 -2.650198 -1.244392 -1.500785 6 1 0 -2.650235 1.244263 -1.500848 7 1 0 -1.089512 2.444885 -0.011868 8 1 0 -1.089433 -2.444887 -0.011739 9 6 0 -0.790822 -0.779055 1.416527 10 1 0 -1.504772 -1.141969 2.168926 11 1 0 0.183057 -1.183600 1.713300 12 6 0 -0.790836 0.779139 1.416486 13 1 0 0.183046 1.183717 1.713209 14 1 0 -1.504768 1.142078 2.168890 15 6 0 2.403137 0.000022 0.418871 16 1 0 3.486725 0.000023 0.241516 17 1 0 2.198179 0.000056 1.498234 18 8 0 1.815511 -1.147849 -0.185989 19 8 0 1.815500 1.147854 -0.186058 20 6 0 0.758489 -0.694622 -0.971767 21 1 0 0.506392 -1.344599 -1.793058 22 6 0 0.758499 0.694568 -0.971816 23 1 0 0.506354 1.344509 -1.793119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100653 1.0129564 0.9488528 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 650.5601917750 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000344 -0.000005 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668689 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000033990 -0.000052868 0.000005134 2 6 0.000032125 0.000052592 0.000004565 3 6 -0.000102589 -0.000009967 0.000022886 4 6 -0.000104995 0.000010511 0.000023427 5 1 -0.000004824 -0.000004450 0.000008019 6 1 -0.000004885 0.000004371 0.000008101 7 1 0.000027879 -0.000005748 -0.000013894 8 1 0.000028555 0.000005847 -0.000014273 9 6 0.000006428 -0.000002337 -0.000036111 10 1 -0.000012080 -0.000000360 -0.000006325 11 1 -0.000003197 0.000010202 0.000046817 12 6 0.000006278 0.000002198 -0.000035347 13 1 -0.000003506 -0.000010265 0.000046547 14 1 -0.000011973 0.000000314 -0.000006363 15 6 0.000095417 -0.000000089 -0.000002927 16 1 -0.000003103 -0.000000128 -0.000014734 17 1 -0.000016593 0.000000012 0.000010717 18 8 -0.000012594 -0.000069999 -0.000020266 19 8 -0.000011853 0.000069830 -0.000020616 20 6 0.000055735 0.000130870 -0.000035027 21 1 -0.000023657 -0.000017791 0.000032073 22 6 0.000052275 -0.000130546 -0.000033784 23 1 -0.000022833 0.000017802 0.000031381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130870 RMS 0.000039425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049771 RMS 0.000012886 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D95 D97 D89 1 -0.56700 -0.56635 -0.16937 0.16909 0.14606 D85 R26 D92 D96 D12 1 -0.14579 0.13202 -0.11805 0.11769 -0.10472 RFO step: Lambda0=2.261526045D-07 Lambda=-9.78859924D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115327 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62016 -0.00004 0.00000 0.00015 0.00015 2.62031 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62036 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 2.86320 -0.00001 0.00000 -0.00004 -0.00004 2.86316 R8 4.37738 0.00004 0.00000 -0.00208 -0.00208 4.37530 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86321 -0.00001 0.00000 -0.00008 -0.00008 2.86313 R11 4.37724 0.00004 0.00000 -0.00126 -0.00126 4.37598 R12 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R13 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43503 0.00001 0.00000 0.00848 0.00848 4.44351 R16 2.07024 0.00002 0.00000 0.00003 0.00002 2.07027 R17 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R18 4.43504 0.00001 0.00000 0.00851 0.00851 4.44354 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R22 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R23 2.63219 0.00002 0.00000 0.00001 0.00001 2.63220 R24 2.63218 0.00002 0.00000 0.00009 0.00009 2.63227 R25 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R26 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R27 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 A1 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06743 A2 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A3 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A4 2.06752 0.00000 0.00000 -0.00015 -0.00015 2.06738 A5 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A6 2.09934 0.00000 0.00000 0.00006 0.00006 2.09940 A7 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A8 2.09902 0.00000 0.00000 -0.00038 -0.00038 2.09864 A9 1.72740 0.00000 0.00000 0.00003 0.00003 1.72744 A10 2.01639 0.00000 0.00000 0.00001 0.00001 2.01640 A11 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A12 1.63497 0.00000 0.00000 0.00100 0.00100 1.63597 A13 2.08071 0.00000 0.00000 0.00016 0.00016 2.08087 A14 2.09901 0.00000 0.00000 -0.00029 -0.00029 2.09872 A15 1.72743 0.00000 0.00000 -0.00013 -0.00013 1.72730 A16 2.01638 0.00000 0.00000 0.00005 0.00005 2.01643 A17 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A18 1.63500 0.00000 0.00000 0.00082 0.00082 1.63582 A19 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87942 A20 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A21 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A22 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A23 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A24 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A25 2.15582 0.00001 0.00000 0.00005 0.00004 2.15587 A26 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A27 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A28 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87939 A29 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A30 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A31 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A32 2.15583 0.00001 0.00000 0.00000 -0.00001 2.15582 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A35 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A36 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A37 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A40 1.82368 0.00001 0.00000 -0.00015 -0.00015 1.82352 A41 1.82367 0.00001 0.00000 -0.00011 -0.00011 1.82356 A42 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86545 A43 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86547 A44 1.86483 0.00000 0.00000 0.00071 0.00071 1.86554 A45 1.54470 -0.00002 0.00000 -0.00065 -0.00065 1.54406 A46 1.86427 0.00000 0.00000 -0.00003 -0.00003 1.86424 A47 1.99472 -0.00002 0.00000 -0.00016 -0.00016 1.99456 A48 1.90223 0.00002 0.00000 0.00014 0.00014 1.90237 A49 2.21846 0.00001 0.00000 0.00005 0.00005 2.21851 A50 1.86482 0.00000 0.00000 0.00076 0.00076 1.86557 A51 1.86424 0.00000 0.00000 0.00015 0.00015 1.86439 A52 1.54466 -0.00002 0.00000 -0.00038 -0.00037 1.54428 A53 1.90225 0.00002 0.00000 0.00005 0.00005 1.90229 A54 1.99474 -0.00002 0.00000 -0.00025 -0.00025 1.99449 A55 2.21848 0.00001 0.00000 -0.00009 -0.00009 2.21839 D1 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D2 2.89997 0.00000 0.00000 0.00012 0.00012 2.90009 D3 -2.89999 0.00000 0.00000 -0.00001 -0.00001 -2.89999 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99689 0.00001 0.00000 0.00063 0.00063 -2.99626 D6 0.60017 0.00000 0.00000 0.00082 0.00082 0.60099 D7 -1.13878 0.00000 0.00000 0.00001 0.00001 -1.13877 D8 -0.09819 0.00001 0.00000 0.00076 0.00076 -0.09743 D9 -2.78432 0.00000 0.00000 0.00095 0.00095 -2.78337 D10 1.75991 0.00000 0.00000 0.00013 0.00013 1.76005 D11 2.99686 -0.00001 0.00000 -0.00049 -0.00049 2.99637 D12 -0.60012 0.00000 0.00000 -0.00108 -0.00108 -0.60120 D13 1.13878 0.00000 0.00000 0.00003 0.00003 1.13881 D14 0.09815 -0.00001 0.00000 -0.00050 -0.00050 0.09764 D15 2.78434 0.00000 0.00000 -0.00109 -0.00109 2.78326 D16 -1.75994 0.00000 0.00000 0.00002 0.00002 -1.75992 D17 0.56843 0.00000 0.00000 0.00109 0.00109 0.56952 D18 2.74906 0.00000 0.00000 0.00133 0.00133 2.75040 D19 -1.53705 0.00000 0.00000 0.00144 0.00144 -1.53561 D20 -3.01257 0.00001 0.00000 0.00055 0.00055 -3.01201 D21 -0.83194 0.00001 0.00000 0.00080 0.00080 -0.83114 D22 1.16513 0.00001 0.00000 0.00090 0.00090 1.16604 D23 -1.22259 0.00000 0.00000 0.00051 0.00051 -1.22208 D24 0.95804 0.00000 0.00000 0.00076 0.00076 0.95879 D25 2.95511 0.00000 0.00000 0.00086 0.00086 2.95597 D26 -3.02022 -0.00002 0.00000 -0.00065 -0.00065 -3.02087 D27 -0.98637 0.00000 0.00000 -0.00015 -0.00015 -0.98652 D28 1.25648 0.00000 0.00000 -0.00035 -0.00035 1.25614 D29 1.13565 -0.00002 0.00000 -0.00065 -0.00065 1.13501 D30 -3.11368 0.00000 0.00000 -0.00015 -0.00015 -3.11383 D31 -0.87083 0.00001 0.00000 -0.00035 -0.00035 -0.87118 D32 -0.90088 -0.00002 0.00000 -0.00080 -0.00081 -0.90169 D33 1.13297 0.00000 0.00000 -0.00031 -0.00031 1.13266 D34 -2.90736 0.00001 0.00000 -0.00051 -0.00051 -2.90787 D35 1.53700 0.00000 0.00000 -0.00107 -0.00107 1.53592 D36 -2.74912 0.00000 0.00000 -0.00098 -0.00098 -2.75009 D37 -0.56849 0.00000 0.00000 -0.00073 -0.00073 -0.56922 D38 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16605 D39 0.83195 -0.00001 0.00000 -0.00082 -0.00082 0.83112 D40 3.01257 -0.00001 0.00000 -0.00058 -0.00058 3.01200 D41 -2.95512 0.00000 0.00000 -0.00079 -0.00079 -2.95590 D42 -0.95804 0.00000 0.00000 -0.00069 -0.00069 -0.95873 D43 1.22259 0.00000 0.00000 -0.00044 -0.00044 1.22214 D44 3.02023 0.00002 0.00000 0.00060 0.00060 3.02083 D45 -1.25648 0.00000 0.00000 0.00030 0.00030 -1.25617 D46 0.98638 0.00000 0.00000 0.00011 0.00011 0.98649 D47 -1.13564 0.00002 0.00000 0.00058 0.00058 -1.13506 D48 0.87084 -0.00001 0.00000 0.00028 0.00028 0.87112 D49 3.11369 0.00000 0.00000 0.00009 0.00009 3.11378 D50 0.90089 0.00002 0.00000 0.00074 0.00074 0.90163 D51 2.90737 -0.00001 0.00000 0.00044 0.00044 2.90781 D52 -1.13296 0.00000 0.00000 0.00025 0.00025 -1.13271 D53 1.77400 -0.00001 0.00000 -0.00316 -0.00316 1.77084 D54 -2.48948 -0.00001 0.00000 -0.00318 -0.00318 -2.49266 D55 -0.41735 -0.00001 0.00000 -0.00344 -0.00344 -0.42078 D56 0.00003 0.00000 0.00000 -0.00019 -0.00019 -0.00016 D57 -2.15942 -0.00001 0.00000 -0.00087 -0.00087 -2.16028 D58 2.08957 -0.00001 0.00000 -0.00064 -0.00064 2.08893 D59 -2.08950 0.00001 0.00000 0.00022 0.00022 -2.08928 D60 2.03423 0.00000 0.00000 -0.00045 -0.00045 2.03378 D61 0.00003 0.00000 0.00000 -0.00022 -0.00022 -0.00019 D62 2.15948 0.00001 0.00000 0.00048 0.00048 2.15995 D63 0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00017 D64 -2.03417 0.00000 0.00000 0.00003 0.00003 -2.03414 D65 0.45139 0.00001 0.00000 0.00355 0.00354 0.45493 D66 -1.27091 0.00001 0.00000 0.00401 0.00401 -1.26690 D67 -1.77404 0.00001 0.00000 0.00345 0.00345 -1.77059 D68 0.41730 0.00001 0.00000 0.00374 0.00374 0.42104 D69 2.48943 0.00001 0.00000 0.00349 0.00349 2.49292 D70 -0.45137 -0.00001 0.00000 -0.00368 -0.00368 -0.45505 D71 1.27094 -0.00001 0.00000 -0.00422 -0.00422 1.26673 D72 -2.59368 0.00000 0.00000 -0.00125 -0.00125 -2.59493 D73 2.59367 0.00000 0.00000 0.00129 0.00129 2.59496 D74 -0.48153 0.00001 0.00000 -0.00122 -0.00122 -0.48275 D75 -1.57737 0.00001 0.00000 0.00132 0.00132 -1.57605 D76 1.57737 -0.00001 0.00000 -0.00133 -0.00133 1.57604 D77 0.48153 -0.00001 0.00000 0.00121 0.00121 0.48274 D78 -2.24126 0.00000 0.00000 0.00108 0.00108 -2.24018 D79 1.92706 -0.00002 0.00000 0.00090 0.00090 1.92796 D80 -0.15871 0.00000 0.00000 0.00105 0.00105 -0.15766 D81 2.24125 0.00000 0.00000 -0.00102 -0.00102 2.24023 D82 -1.92708 0.00002 0.00000 -0.00081 -0.00081 -1.92789 D83 0.15869 0.00000 0.00000 -0.00098 -0.00098 0.15772 D84 -1.90935 -0.00001 0.00000 -0.00112 -0.00112 -1.91047 D85 2.69608 0.00002 0.00000 -0.00066 -0.00066 2.69542 D86 0.09913 0.00000 0.00000 -0.00072 -0.00072 0.09842 D87 1.90935 0.00001 0.00000 0.00113 0.00113 1.91048 D88 -0.09910 0.00000 0.00000 0.00053 0.00053 -0.09857 D89 -2.69614 -0.00002 0.00000 0.00098 0.00098 -2.69516 D90 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D91 2.00883 0.00001 0.00000 0.00099 0.00099 2.00982 D92 -1.76641 0.00002 0.00000 0.00043 0.00043 -1.76599 D93 -2.00885 -0.00001 0.00000 -0.00087 -0.00087 -2.00972 D94 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D95 2.50793 0.00001 0.00000 -0.00045 -0.00045 2.50747 D96 1.76648 -0.00002 0.00000 -0.00086 -0.00086 1.76563 D97 -2.50787 -0.00001 0.00000 0.00013 0.00013 -2.50774 D98 0.00007 0.00000 0.00000 -0.00044 -0.00044 -0.00037 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006413 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-3.763508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118400 -0.703855 -0.657090 2 6 0 -2.118345 0.703901 -0.657114 3 6 0 -1.175956 1.364499 0.116360 4 6 0 -1.176174 -1.364552 0.116459 5 1 0 -2.683969 -1.244356 -1.413653 6 1 0 -2.683868 1.244426 -1.413691 7 1 0 -1.073631 2.444669 0.022359 8 1 0 -1.073872 -2.444718 0.022407 9 6 0 -0.729576 -0.779108 1.440600 10 1 0 -1.419121 -1.141915 2.215497 11 1 0 0.253301 -1.183533 1.706314 12 6 0 -0.729572 0.779051 1.440590 13 1 0 0.253260 1.183468 1.706464 14 1 0 -1.419259 1.141874 2.215349 15 6 0 2.431843 0.000030 0.334744 16 1 0 3.508474 0.000033 0.119174 17 1 0 2.264952 0.000000 1.420654 18 8 0 1.823143 -1.147969 -0.249101 19 8 0 1.823122 1.148018 -0.249069 20 6 0 0.739843 -0.694582 -0.998145 21 1 0 0.459834 -1.344548 -1.810329 22 6 0 0.739753 0.694636 -0.998088 23 1 0 0.459932 1.344540 -1.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400941 1.386633 0.000000 4 C 1.386610 2.400958 2.729051 0.000000 5 H 1.088300 2.165176 3.379522 2.151542 0.000000 6 H 2.165179 1.088298 2.151574 3.379536 2.488782 7 H 3.386207 2.140884 1.089069 3.811762 4.273666 8 H 2.140878 3.386218 3.811743 1.089068 2.468917 9 C 2.516903 2.920342 2.558890 1.515105 3.490397 10 H 2.988752 3.485375 3.278355 2.124747 3.844615 11 H 3.382416 3.843553 3.326138 2.145648 4.285493 12 C 2.920293 2.516883 1.515121 2.558869 4.007561 13 H 3.843585 3.382454 2.145661 3.326230 4.925117 14 H 3.485171 2.988575 2.124738 3.278201 4.523631 15 C 4.709979 4.709928 3.863377 3.863615 5.547694 16 H 5.723614 5.723561 4.879104 4.879347 6.499570 17 H 4.901654 4.901621 3.924651 3.924828 5.837254 18 O 3.987412 4.373925 3.929460 3.029265 4.656128 19 O 4.373958 3.987343 3.029005 3.929681 5.233887 20 C 2.878534 3.200202 3.025264 2.315669 3.492475 21 H 2.896159 3.488991 3.704980 2.527733 3.170313 22 C 3.200171 2.878380 2.315308 3.025433 3.956545 23 H 3.489102 2.896203 2.527632 3.705239 4.091930 6 7 8 9 10 6 H 0.000000 7 H 2.468944 0.000000 8 H 4.273669 4.889386 0.000000 9 C 4.007608 3.538717 2.214513 0.000000 10 H 4.523849 4.218151 2.574128 1.098893 0.000000 11 H 4.925076 4.214297 2.487472 1.095541 1.748713 12 C 3.490381 2.214506 3.538710 1.558158 2.183132 13 H 4.285534 2.487464 4.214387 2.210962 2.909189 14 H 3.844435 2.574089 4.218048 2.183133 2.283789 15 C 5.547616 4.285113 4.285368 3.438683 4.435221 16 H 6.499483 5.194353 5.194619 4.507138 5.475382 17 H 5.837202 4.367811 4.368007 3.094286 3.938037 18 O 5.233829 4.622990 3.185587 3.083427 4.072660 19 O 4.656028 3.185303 4.623204 3.617328 4.672260 20 C 3.956542 3.766299 2.719202 2.848475 3.897271 21 H 4.091817 4.479779 2.630883 3.507557 4.447336 22 C 3.492302 2.718876 3.766455 3.205939 4.284948 23 H 3.170311 2.630797 4.479977 4.061255 5.091279 11 12 13 14 15 11 H 0.000000 12 C 2.210969 0.000000 13 H 2.367001 1.095537 0.000000 14 H 2.909311 1.098890 1.748718 0.000000 15 C 2.833384 3.438650 2.833437 4.435253 0.000000 16 H 3.809986 4.507111 3.810043 5.475427 1.098001 17 H 2.351402 3.094268 2.351423 3.938125 1.098660 18 O 2.507851 3.617294 3.424086 4.672266 1.424532 19 O 3.424031 3.083396 2.507954 4.072644 1.424519 20 C 2.791038 3.205963 3.328475 4.284954 2.263171 21 H 3.526380 4.061137 4.336055 5.091106 3.209057 22 C 3.328354 2.848366 2.791099 3.897118 2.263203 23 H 4.336024 3.507651 3.526609 4.447366 3.209015 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 O 2.072167 2.073912 0.000000 19 O 2.072169 2.073918 2.295987 0.000000 20 C 3.065324 2.942617 1.392898 2.264902 0.000000 21 H 3.850336 3.937704 2.081991 3.241754 1.077267 22 C 3.065382 2.942629 2.264930 1.392937 1.389217 23 H 3.850267 3.937713 3.241696 2.081984 2.212718 21 22 23 21 H 0.000000 22 C 2.212772 0.000000 23 H 2.689088 1.077275 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109615 -0.703705 -0.726889 2 6 0 -2.109518 0.704051 -0.726728 3 6 0 -1.193839 1.364518 0.078297 4 6 0 -1.194140 -1.364533 0.078033 5 1 0 -2.649258 -1.244089 -1.502238 6 1 0 -2.649084 1.244693 -1.501948 7 1 0 -1.088359 2.444696 -0.012045 8 1 0 -1.088743 -2.444690 -0.012642 9 6 0 -0.792615 -0.779275 1.416612 10 1 0 -1.508012 -1.142159 2.167670 11 1 0 0.180691 -1.183767 1.715400 12 6 0 -0.792565 0.778884 1.416805 13 1 0 0.180713 1.183234 1.715857 14 1 0 -1.508079 1.141630 2.167815 15 6 0 2.404457 -0.000100 0.418535 16 1 0 3.487770 -0.000105 0.239542 17 1 0 2.200894 -0.000264 1.498171 18 8 0 1.815841 -1.148003 -0.185736 19 8 0 1.815886 1.147984 -0.185405 20 6 0 0.758537 -0.694483 -0.970970 21 1 0 0.506170 -1.344335 -1.792254 22 6 0 0.758486 0.694735 -0.970735 23 1 0 0.506348 1.344753 -1.791969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486291 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 650.5228667154 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000190 0.000019 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668968 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 -0.000006411 0.000012232 -0.000004815 2 6 0.000002843 -0.000010795 -0.000002623 3 6 0.000006844 -0.000010513 -0.000000654 4 6 0.000018078 0.000007609 -0.000003613 5 1 -0.000000097 0.000001012 -0.000000772 6 1 0.000000287 -0.000000718 -0.000001189 7 1 -0.000001038 0.000000042 -0.000004830 8 1 -0.000004123 -0.000000657 -0.000002948 9 6 -0.000007001 -0.000005507 0.000013740 10 1 0.000003553 0.000001427 0.000001000 11 1 0.000008407 -0.000005121 -0.000009625 12 6 -0.000006723 0.000006350 0.000010141 13 1 0.000010025 0.000005346 -0.000008639 14 1 0.000003357 -0.000001222 0.000001375 15 6 -0.000044926 0.000000553 -0.000039622 16 1 -0.000001117 0.000000597 -0.000003359 17 1 -0.000010218 -0.000000021 -0.000004125 18 8 0.000016028 0.000052251 0.000016567 19 8 0.000012482 -0.000051720 0.000017743 20 6 -0.000011065 -0.000030969 0.000017582 21 1 0.000004707 -0.000001971 -0.000003436 22 6 0.000005384 0.000029853 0.000012029 23 1 0.000000724 0.000001941 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052251 RMS 0.000014478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044324 RMS 0.000006111 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 --- -0.03932 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23007 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D95 D97 D89 1 -0.56577 -0.56435 -0.17187 0.17136 0.14865 D85 R26 D92 D96 D12 1 -0.14815 0.13153 -0.11588 0.11528 -0.10609 RFO step: Lambda0=1.129553265D-08 Lambda=-7.05639939D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026580 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00001 0.00000 0.00003 0.00003 2.62034 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62036 0.00000 0.00000 -0.00010 -0.00010 2.62025 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 -0.00004 -0.00004 2.86313 R8 4.37530 -0.00001 0.00000 0.00137 0.00137 4.37667 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86313 0.00000 0.00000 0.00006 0.00006 2.86320 R11 4.37598 -0.00001 0.00000 -0.00087 -0.00087 4.37511 R12 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R13 2.07027 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44351 0.00000 0.00000 -0.00177 -0.00177 4.44174 R16 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44354 -0.00001 0.00000 -0.00191 -0.00191 4.44164 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69198 -0.00004 0.00000 -0.00022 -0.00022 2.69175 R22 2.69195 -0.00004 0.00000 -0.00014 -0.00014 2.69181 R23 2.63220 -0.00001 0.00000 0.00008 0.00008 2.63228 R24 2.63227 -0.00002 0.00000 -0.00016 -0.00016 2.63211 R25 2.03574 0.00000 0.00000 0.00003 0.00003 2.03576 R26 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R27 2.03576 0.00000 0.00000 -0.00003 -0.00003 2.03573 A1 2.06743 0.00000 0.00000 -0.00007 -0.00007 2.06735 A2 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A3 2.09938 0.00000 0.00000 0.00003 0.00003 2.09941 A4 2.06738 0.00000 0.00000 0.00009 0.00009 2.06747 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09940 0.00000 0.00000 -0.00004 -0.00004 2.09936 A7 2.08085 0.00000 0.00000 0.00000 0.00000 2.08085 A8 2.09864 0.00000 0.00000 0.00021 0.00021 2.09886 A9 1.72744 0.00000 0.00000 -0.00024 -0.00024 1.72719 A10 2.01640 0.00000 0.00000 0.00007 0.00007 2.01647 A11 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73925 A12 1.63597 0.00000 0.00000 -0.00038 -0.00038 1.63560 A13 2.08087 0.00000 0.00000 -0.00008 -0.00008 2.08079 A14 2.09872 0.00000 0.00000 -0.00003 -0.00003 2.09869 A15 1.72730 0.00000 0.00000 0.00020 0.00020 1.72750 A16 2.01643 0.00000 0.00000 -0.00004 -0.00004 2.01639 A17 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A18 1.63582 0.00000 0.00000 0.00013 0.00013 1.63595 A19 1.87942 0.00000 0.00000 0.00001 0.00001 1.87943 A20 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A21 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A22 1.84424 0.00000 0.00000 0.00005 0.00005 1.84429 A23 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A24 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A25 2.15587 -0.00001 0.00000 -0.00017 -0.00017 2.15569 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A28 1.87939 0.00000 0.00000 0.00010 0.00010 1.87950 A29 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A30 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A32 2.15582 -0.00001 0.00000 -0.00001 -0.00001 2.15581 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A35 1.91616 0.00000 0.00000 -0.00003 -0.00003 1.91613 A36 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A37 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.05486 0.00001 0.00000 0.00052 0.00052 1.05538 A40 1.82352 0.00000 0.00000 0.00033 0.00033 1.82385 A41 1.82356 0.00000 0.00000 0.00020 0.00020 1.82376 A42 1.86545 0.00001 0.00000 0.00002 0.00002 1.86548 A43 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A44 1.86554 0.00001 0.00000 0.00005 0.00005 1.86558 A45 1.54406 0.00000 0.00000 0.00036 0.00036 1.54441 A46 1.86424 0.00000 0.00000 0.00023 0.00023 1.86447 A47 1.99456 0.00000 0.00000 -0.00012 -0.00012 1.99444 A48 1.90237 -0.00001 0.00000 -0.00017 -0.00017 1.90220 A49 2.21851 0.00000 0.00000 -0.00011 -0.00011 2.21840 A50 1.86557 0.00001 0.00000 -0.00007 -0.00007 1.86550 A51 1.86439 0.00000 0.00000 -0.00027 -0.00027 1.86412 A52 1.54428 0.00000 0.00000 -0.00038 -0.00038 1.54390 A53 1.90229 -0.00001 0.00000 0.00007 0.00007 1.90236 A54 1.99449 0.00000 0.00000 0.00012 0.00012 1.99461 A55 2.21839 0.00000 0.00000 0.00027 0.00027 2.21866 D1 0.00009 0.00000 0.00000 -0.00030 -0.00030 -0.00021 D2 2.90009 0.00000 0.00000 -0.00014 -0.00014 2.89995 D3 -2.89999 0.00000 0.00000 -0.00016 -0.00016 -2.90016 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99626 0.00000 0.00000 -0.00020 -0.00020 -2.99645 D6 0.60099 0.00000 0.00000 0.00018 0.00018 0.60117 D7 -1.13877 0.00000 0.00000 -0.00009 -0.00009 -1.13886 D8 -0.09743 0.00000 0.00000 -0.00034 -0.00034 -0.09777 D9 -2.78337 0.00000 0.00000 0.00004 0.00004 -2.78333 D10 1.76005 0.00000 0.00000 -0.00023 -0.00023 1.75982 D11 2.99637 0.00000 0.00000 -0.00019 -0.00019 2.99619 D12 -0.60120 0.00000 0.00000 0.00051 0.00051 -0.60069 D13 1.13881 0.00000 0.00000 -0.00003 -0.00003 1.13878 D14 0.09764 0.00000 0.00000 -0.00036 -0.00036 0.09729 D15 2.78326 0.00000 0.00000 0.00035 0.00035 2.78360 D16 -1.75992 0.00000 0.00000 -0.00019 -0.00019 -1.76012 D17 0.56952 0.00000 0.00000 -0.00066 -0.00066 0.56886 D18 2.75040 0.00000 0.00000 -0.00071 -0.00071 2.74969 D19 -1.53561 0.00000 0.00000 -0.00071 -0.00071 -1.53633 D20 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01201 D21 -0.83114 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D22 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D23 -1.22208 0.00000 0.00000 -0.00018 -0.00018 -1.22226 D24 0.95879 0.00000 0.00000 -0.00023 -0.00023 0.95856 D25 2.95597 0.00000 0.00000 -0.00024 -0.00024 2.95573 D26 -3.02087 0.00001 0.00000 0.00013 0.00013 -3.02074 D27 -0.98652 0.00000 0.00000 0.00004 0.00004 -0.98648 D28 1.25614 0.00000 0.00000 0.00013 0.00013 1.25627 D29 1.13501 0.00001 0.00000 0.00021 0.00021 1.13521 D30 -3.11383 0.00000 0.00000 0.00012 0.00012 -3.11371 D31 -0.87118 0.00000 0.00000 0.00021 0.00021 -0.87097 D32 -0.90169 0.00001 0.00000 0.00022 0.00022 -0.90146 D33 1.13266 0.00000 0.00000 0.00014 0.00014 1.13280 D34 -2.90787 0.00000 0.00000 0.00023 0.00023 -2.90764 D35 1.53592 0.00000 0.00000 -0.00030 -0.00030 1.53562 D36 -2.75009 0.00000 0.00000 -0.00029 -0.00029 -2.75038 D37 -0.56922 0.00000 0.00000 -0.00034 -0.00034 -0.56956 D38 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D39 0.83112 0.00000 0.00000 0.00009 0.00009 0.83121 D40 3.01200 0.00000 0.00000 0.00004 0.00004 3.01204 D41 -2.95590 0.00000 0.00000 0.00001 0.00001 -2.95589 D42 -0.95873 0.00000 0.00000 0.00002 0.00002 -0.95871 D43 1.22214 0.00000 0.00000 -0.00002 -0.00002 1.22212 D44 3.02083 -0.00001 0.00000 0.00000 0.00000 3.02083 D45 -1.25617 0.00000 0.00000 -0.00001 -0.00001 -1.25618 D46 0.98649 0.00000 0.00000 0.00006 0.00006 0.98655 D47 -1.13506 -0.00001 0.00000 -0.00002 -0.00002 -1.13508 D48 0.87112 0.00000 0.00000 -0.00003 -0.00003 0.87109 D49 3.11378 0.00000 0.00000 0.00003 0.00003 3.11382 D50 0.90163 -0.00001 0.00000 -0.00004 -0.00004 0.90159 D51 2.90781 0.00000 0.00000 -0.00004 -0.00004 2.90777 D52 -1.13271 0.00000 0.00000 0.00002 0.00002 -1.13269 D53 1.77084 0.00000 0.00000 0.00008 0.00008 1.77091 D54 -2.49266 0.00000 0.00000 0.00007 0.00007 -2.49259 D55 -0.42078 0.00000 0.00000 0.00012 0.00012 -0.42066 D56 -0.00016 0.00000 0.00000 0.00054 0.00054 0.00037 D57 -2.16028 0.00001 0.00000 0.00066 0.00066 -2.15962 D58 2.08893 0.00000 0.00000 0.00065 0.00065 2.08958 D59 -2.08928 0.00000 0.00000 0.00051 0.00051 -2.08877 D60 2.03378 0.00000 0.00000 0.00064 0.00064 2.03442 D61 -0.00019 0.00000 0.00000 0.00063 0.00063 0.00044 D62 2.15995 -0.00001 0.00000 0.00043 0.00043 2.16039 D63 -0.00017 0.00000 0.00000 0.00056 0.00056 0.00039 D64 -2.03414 0.00000 0.00000 0.00055 0.00055 -2.03359 D65 0.45493 0.00000 0.00000 -0.00034 -0.00034 0.45459 D66 -1.26690 0.00000 0.00000 -0.00049 -0.00049 -1.26739 D67 -1.77059 0.00000 0.00000 -0.00088 -0.00088 -1.77148 D68 0.42104 0.00000 0.00000 -0.00096 -0.00096 0.42007 D69 2.49292 0.00000 0.00000 -0.00095 -0.00095 2.49197 D70 -0.45505 0.00000 0.00000 0.00071 0.00071 -0.45433 D71 1.26673 0.00000 0.00000 0.00107 0.00107 1.26780 D72 -2.59493 0.00000 0.00000 0.00026 0.00026 -2.59466 D73 2.59496 0.00000 0.00000 -0.00036 -0.00036 2.59459 D74 -0.48275 0.00000 0.00000 0.00032 0.00032 -0.48242 D75 -1.57605 -0.00001 0.00000 -0.00030 -0.00030 -1.57635 D76 1.57604 0.00001 0.00000 0.00033 0.00033 1.57637 D77 0.48274 0.00000 0.00000 -0.00030 -0.00030 0.48244 D78 -2.24018 0.00000 0.00000 -0.00053 -0.00053 -2.24072 D79 1.92796 0.00000 0.00000 -0.00057 -0.00057 1.92739 D80 -0.15766 0.00000 0.00000 -0.00054 -0.00054 -0.15820 D81 2.24023 0.00000 0.00000 0.00039 0.00039 2.24061 D82 -1.92789 0.00000 0.00000 0.00034 0.00034 -1.92755 D83 0.15772 0.00000 0.00000 0.00035 0.00035 0.15807 D84 -1.91047 0.00000 0.00000 0.00031 0.00031 -1.91017 D85 2.69542 -0.00001 0.00000 -0.00009 -0.00009 2.69534 D86 0.09842 0.00000 0.00000 0.00052 0.00052 0.09893 D87 1.91048 0.00000 0.00000 -0.00034 -0.00034 1.91014 D88 -0.09857 0.00000 0.00000 -0.00003 -0.00003 -0.09860 D89 -2.69516 0.00000 0.00000 -0.00078 -0.00078 -2.69594 D90 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D91 2.00982 0.00000 0.00000 -0.00021 -0.00021 2.00961 D92 -1.76599 0.00000 0.00000 0.00058 0.00058 -1.76540 D93 -2.00972 -0.00001 0.00000 -0.00012 -0.00012 -2.00984 D94 0.00009 0.00000 0.00000 -0.00031 -0.00031 -0.00021 D95 2.50747 0.00000 0.00000 0.00049 0.00049 2.50796 D96 1.76563 0.00000 0.00000 0.00059 0.00059 1.76622 D97 -2.50774 0.00000 0.00000 0.00040 0.00040 -2.50734 D98 -0.00037 0.00000 0.00000 0.00120 0.00120 0.00083 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.963409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3153 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,20) 2.3157 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3514 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,17) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,16) 1.098 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4245 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,22) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0773 -DE/DX = 0.0 ! ! R26 R(20,22) 1.3892 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4549 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2854 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.452 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7794 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2867 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2237 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2434 -DE/DX = 0.0 ! ! A9 A(2,3,22) 98.9748 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5312 -DE/DX = 0.0 ! ! A11 A(7,3,22) 99.6523 -DE/DX = 0.0 ! ! A12 A(12,3,22) 93.7343 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2251 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2476 -DE/DX = 0.0 ! ! A15 A(1,4,20) 98.967 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5331 -DE/DX = 0.0 ! ! A17 A(8,4,20) 99.652 -DE/DX = 0.0 ! ! A18 A(9,4,20) 93.7256 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.6828 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.4983 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7307 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6673 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2786 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6635 -DE/DX = 0.0 ! ! A25 A(9,11,17) 123.5221 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7312 -DE/DX = 0.0 ! ! A27 A(3,12,13) 109.4984 -DE/DX = 0.0 ! ! A28 A(3,12,14) 107.6812 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6632 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2789 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6682 -DE/DX = 0.0 ! ! A32 A(12,13,17) 123.5193 -DE/DX = 0.0 ! ! A33 A(16,15,17) 110.0597 -DE/DX = 0.0 ! ! A34 A(16,15,18) 109.7866 -DE/DX = 0.0 ! ! A35 A(16,15,19) 109.7877 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.8869 -DE/DX = 0.0 ! ! A37 A(17,15,19) 109.8882 -DE/DX = 0.0 ! ! A38 A(18,15,19) 107.3902 -DE/DX = 0.0 ! ! A39 A(11,17,13) 60.4391 -DE/DX = 0.0 ! ! A40 A(11,17,15) 104.4801 -DE/DX = 0.0 ! ! A41 A(13,17,15) 104.4823 -DE/DX = 0.0 ! ! A42 A(15,18,20) 106.8826 -DE/DX = 0.0 ! ! A43 A(15,19,22) 106.8834 -DE/DX = 0.0 ! ! A44 A(4,20,18) 106.8874 -DE/DX = 0.0 ! ! A45 A(4,20,21) 88.4679 -DE/DX = 0.0 ! ! A46 A(4,20,22) 106.8129 -DE/DX = 0.0 ! ! A47 A(18,20,21) 114.2799 -DE/DX = 0.0 ! ! A48 A(18,20,22) 108.9975 -DE/DX = 0.0 ! ! A49 A(21,20,22) 127.1111 -DE/DX = 0.0 ! ! A50 A(3,22,19) 106.8895 -DE/DX = 0.0 ! ! A51 A(3,22,20) 106.8216 -DE/DX = 0.0 ! ! A52 A(3,22,23) 88.4808 -DE/DX = 0.0 ! ! A53 A(19,22,20) 108.9933 -DE/DX = 0.0 ! ! A54 A(19,22,23) 114.2758 -DE/DX = 0.0 ! ! A55 A(20,22,23) 127.1045 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0052 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 166.1627 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -166.1575 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.6728 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 34.434 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -65.247 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.5825 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -159.4756 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 100.8434 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.6796 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -34.4462 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 65.2489 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.5946 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 159.4688 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) -100.8361 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 32.6311 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 157.586 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -87.9842 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -172.5755 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -47.6206 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 66.8091 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) -70.0201 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) 54.9348 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) 169.3646 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -173.083 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) -56.5234 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 71.9712 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 65.0311 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) -178.4094 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -49.9147 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -51.6628 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) 64.8968 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) -166.6086 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 88.0019 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -157.5687 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -32.6139 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -66.8096 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 47.6198 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 172.5746 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) -169.3606 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) -54.9312 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) 70.0236 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 173.0808 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -71.9734 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) 56.5217 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -65.0342 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 49.9116 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) 178.4067 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 51.6596 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) 166.6054 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) -64.8995 -DE/DX = 0.0 ! ! D53 D(4,9,11,17) 101.4615 -DE/DX = 0.0 ! ! D54 D(10,9,11,17) -142.8187 -DE/DX = 0.0 ! ! D55 D(12,9,11,17) -24.1092 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0093 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -123.7752 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 119.6869 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -119.707 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5271 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0108 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 123.7562 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0097 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5476 -DE/DX = 0.0 ! ! D65 D(9,11,17,13) 26.0658 -DE/DX = 0.0 ! ! D66 D(9,11,17,15) -72.5881 -DE/DX = 0.0 ! ! D67 D(3,12,13,17) -101.4476 -DE/DX = 0.0 ! ! D68 D(9,12,13,17) 24.1237 -DE/DX = 0.0 ! ! D69 D(14,12,13,17) 142.8339 -DE/DX = 0.0 ! ! D70 D(12,13,17,11) -26.0722 -DE/DX = 0.0 ! ! D71 D(12,13,17,15) 72.578 -DE/DX = 0.0 ! ! D72 D(16,15,17,11) -148.6783 -DE/DX = 0.0 ! ! D73 D(16,15,17,13) 148.68 -DE/DX = 0.0 ! ! D74 D(18,15,17,11) -27.6593 -DE/DX = 0.0 ! ! D75 D(18,15,17,13) -90.301 -DE/DX = 0.0 ! ! D76 D(19,15,17,11) 90.3005 -DE/DX = 0.0 ! ! D77 D(19,15,17,13) 27.6588 -DE/DX = 0.0 ! ! D78 D(16,15,18,20) -128.353 -DE/DX = 0.0 ! ! D79 D(17,15,18,20) 110.4639 -DE/DX = 0.0 ! ! D80 D(19,15,18,20) -9.0332 -DE/DX = 0.0 ! ! D81 D(16,15,19,22) 128.3556 -DE/DX = 0.0 ! ! D82 D(17,15,19,22) -110.4598 -DE/DX = 0.0 ! ! D83 D(18,15,19,22) 9.0365 -DE/DX = 0.0 ! ! D84 D(15,18,20,4) -109.4619 -DE/DX = 0.0 ! ! D85 D(15,18,20,21) 154.4364 -DE/DX = 0.0 ! ! D86 D(15,18,20,22) 5.6389 -DE/DX = 0.0 ! ! D87 D(15,19,22,3) 109.4626 -DE/DX = 0.0 ! ! D88 D(15,19,22,20) -5.6475 -DE/DX = 0.0 ! ! D89 D(15,19,22,23) -154.4214 -DE/DX = 0.0 ! ! D90 D(4,20,22,3) 0.0004 -DE/DX = 0.0 ! ! D91 D(4,20,22,19) 115.1543 -DE/DX = 0.0 ! ! D92 D(4,20,22,23) -101.1835 -DE/DX = 0.0 ! ! D93 D(18,20,22,3) -115.1485 -DE/DX = 0.0 ! ! D94 D(18,20,22,19) 0.0054 -DE/DX = 0.0 ! ! D95 D(18,20,22,23) 143.6675 -DE/DX = 0.0 ! ! D96 D(21,20,22,3) 101.1629 -DE/DX = 0.0 ! ! D97 D(21,20,22,19) -143.6832 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) -0.021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118400 -0.703855 -0.657090 2 6 0 -2.118345 0.703901 -0.657114 3 6 0 -1.175956 1.364499 0.116360 4 6 0 -1.176174 -1.364552 0.116459 5 1 0 -2.683969 -1.244356 -1.413653 6 1 0 -2.683868 1.244426 -1.413691 7 1 0 -1.073631 2.444669 0.022359 8 1 0 -1.073872 -2.444718 0.022407 9 6 0 -0.729576 -0.779108 1.440600 10 1 0 -1.419121 -1.141915 2.215497 11 1 0 0.253301 -1.183533 1.706314 12 6 0 -0.729572 0.779051 1.440590 13 1 0 0.253260 1.183468 1.706464 14 1 0 -1.419259 1.141874 2.215349 15 6 0 2.431843 0.000030 0.334744 16 1 0 3.508474 0.000033 0.119174 17 1 0 2.264952 0.000000 1.420654 18 8 0 1.823143 -1.147969 -0.249101 19 8 0 1.823122 1.148018 -0.249069 20 6 0 0.739843 -0.694582 -0.998145 21 1 0 0.459834 -1.344548 -1.810329 22 6 0 0.739753 0.694636 -0.998088 23 1 0 0.459932 1.344540 -1.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400941 1.386633 0.000000 4 C 1.386610 2.400958 2.729051 0.000000 5 H 1.088300 2.165176 3.379522 2.151542 0.000000 6 H 2.165179 1.088298 2.151574 3.379536 2.488782 7 H 3.386207 2.140884 1.089069 3.811762 4.273666 8 H 2.140878 3.386218 3.811743 1.089068 2.468917 9 C 2.516903 2.920342 2.558890 1.515105 3.490397 10 H 2.988752 3.485375 3.278355 2.124747 3.844615 11 H 3.382416 3.843553 3.326138 2.145648 4.285493 12 C 2.920293 2.516883 1.515121 2.558869 4.007561 13 H 3.843585 3.382454 2.145661 3.326230 4.925117 14 H 3.485171 2.988575 2.124738 3.278201 4.523631 15 C 4.709979 4.709928 3.863377 3.863615 5.547694 16 H 5.723614 5.723561 4.879104 4.879347 6.499570 17 H 4.901654 4.901621 3.924651 3.924828 5.837254 18 O 3.987412 4.373925 3.929460 3.029265 4.656128 19 O 4.373958 3.987343 3.029005 3.929681 5.233887 20 C 2.878534 3.200202 3.025264 2.315669 3.492475 21 H 2.896159 3.488991 3.704980 2.527733 3.170313 22 C 3.200171 2.878380 2.315308 3.025433 3.956545 23 H 3.489102 2.896203 2.527632 3.705239 4.091930 6 7 8 9 10 6 H 0.000000 7 H 2.468944 0.000000 8 H 4.273669 4.889386 0.000000 9 C 4.007608 3.538717 2.214513 0.000000 10 H 4.523849 4.218151 2.574128 1.098893 0.000000 11 H 4.925076 4.214297 2.487472 1.095541 1.748713 12 C 3.490381 2.214506 3.538710 1.558158 2.183132 13 H 4.285534 2.487464 4.214387 2.210962 2.909189 14 H 3.844435 2.574089 4.218048 2.183133 2.283789 15 C 5.547616 4.285113 4.285368 3.438683 4.435221 16 H 6.499483 5.194353 5.194619 4.507138 5.475382 17 H 5.837202 4.367811 4.368007 3.094286 3.938037 18 O 5.233829 4.622990 3.185587 3.083427 4.072660 19 O 4.656028 3.185303 4.623204 3.617328 4.672260 20 C 3.956542 3.766299 2.719202 2.848475 3.897271 21 H 4.091817 4.479779 2.630883 3.507557 4.447336 22 C 3.492302 2.718876 3.766455 3.205939 4.284948 23 H 3.170311 2.630797 4.479977 4.061255 5.091279 11 12 13 14 15 11 H 0.000000 12 C 2.210969 0.000000 13 H 2.367001 1.095537 0.000000 14 H 2.909311 1.098890 1.748718 0.000000 15 C 2.833384 3.438650 2.833437 4.435253 0.000000 16 H 3.809986 4.507111 3.810043 5.475427 1.098001 17 H 2.351402 3.094268 2.351423 3.938125 1.098660 18 O 2.507851 3.617294 3.424086 4.672266 1.424532 19 O 3.424031 3.083396 2.507954 4.072644 1.424519 20 C 2.791038 3.205963 3.328475 4.284954 2.263171 21 H 3.526380 4.061137 4.336055 5.091106 3.209057 22 C 3.328354 2.848366 2.791099 3.897118 2.263203 23 H 4.336024 3.507651 3.526609 4.447366 3.209015 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 O 2.072167 2.073912 0.000000 19 O 2.072169 2.073918 2.295987 0.000000 20 C 3.065324 2.942617 1.392898 2.264902 0.000000 21 H 3.850336 3.937704 2.081991 3.241754 1.077267 22 C 3.065382 2.942629 2.264930 1.392937 1.389217 23 H 3.850267 3.937713 3.241696 2.081984 2.212718 21 22 23 21 H 0.000000 22 C 2.212772 0.000000 23 H 2.689088 1.077275 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109615 -0.703705 -0.726889 2 6 0 -2.109518 0.704051 -0.726728 3 6 0 -1.193839 1.364518 0.078297 4 6 0 -1.194140 -1.364533 0.078033 5 1 0 -2.649258 -1.244089 -1.502238 6 1 0 -2.649084 1.244693 -1.501948 7 1 0 -1.088359 2.444696 -0.012045 8 1 0 -1.088743 -2.444690 -0.012642 9 6 0 -0.792615 -0.779275 1.416612 10 1 0 -1.508012 -1.142159 2.167670 11 1 0 0.180691 -1.183767 1.715400 12 6 0 -0.792565 0.778884 1.416805 13 1 0 0.180713 1.183234 1.715857 14 1 0 -1.508079 1.141630 2.167815 15 6 0 2.404457 -0.000100 0.418535 16 1 0 3.487770 -0.000105 0.239542 17 1 0 2.200894 -0.000264 1.498171 18 8 0 1.815841 -1.148003 -0.185736 19 8 0 1.815886 1.147984 -0.185405 20 6 0 0.758537 -0.694483 -0.970970 21 1 0 0.506170 -1.344335 -1.792254 22 6 0 0.758486 0.694735 -0.970735 23 1 0 0.506348 1.344753 -1.791969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00115 0.00024 0.00019 0.00040 0.00110 7 3PX -0.00045 0.00011 0.00024 -0.00002 0.00054 8 3PY -0.00013 0.00023 0.00025 -0.00017 0.00035 9 3PZ -0.00026 0.00012 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00004 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00055 -0.00104 0.00019 0.00041 -0.00110 22 3PX 0.00023 -0.00040 0.00024 -0.00002 -0.00054 23 3PY -0.00026 0.00006 -0.00025 0.00017 0.00035 24 3PZ 0.00018 -0.00022 0.00019 -0.00007 -0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 28 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 29 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00055 0.00101 -0.00079 0.00148 0.00369 37 3PX -0.00009 -0.00010 -0.00019 0.00090 0.00076 38 3PY 0.00029 -0.00040 0.00067 -0.00036 -0.00137 39 3PZ -0.00015 -0.00018 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 47 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 48 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 51 3S 0.00112 -0.00025 -0.00079 0.00149 -0.00369 52 3PX -0.00007 -0.00011 -0.00019 0.00090 -0.00076 53 3PY 0.00046 -0.00016 -0.00067 0.00037 -0.00137 54 3PZ -0.00013 -0.00020 -0.00037 0.00000 0.00002 55 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 58 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 59 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00009 -0.00005 0.00012 -0.00020 -0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 66 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 68 2S 0.00009 -0.00004 -0.00025 -0.00007 -0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 71 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 72 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 73 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 74 3S -0.00009 0.00049 0.00051 -0.00023 -0.00029 75 3PX 0.00010 0.00007 0.00002 0.00054 -0.00141 76 3PY -0.00019 0.00005 -0.00001 0.00019 -0.00084 77 3PZ 0.00041 -0.00020 -0.00041 -0.00027 0.00056 78 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 83 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 84 10 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 85 2S -0.00012 0.00005 0.00012 0.00049 -0.00082 86 11 H 1S 0.00010 -0.00002 -0.00007 -0.00004 0.00018 87 2S -0.00044 -0.00007 0.00010 -0.00027 0.00023 88 12 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 89 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 90 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 92 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 93 3S 0.00049 0.00004 0.00051 -0.00023 0.00028 94 3PX 0.00004 0.00012 0.00002 0.00054 0.00141 95 3PY -0.00010 0.00017 0.00001 -0.00019 -0.00084 96 3PZ -0.00031 0.00034 -0.00041 -0.00027 -0.00056 97 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 101 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 103 13 H 1S -0.00005 0.00009 -0.00007 -0.00004 -0.00018 104 2S 0.00005 -0.00044 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00008 -0.00010 0.00012 0.00049 0.00083 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00021 0.00028 0.04864 -0.00058 0.00000 109 2PX -0.00010 -0.00013 -0.00077 -0.00008 0.00000 110 2PY -0.00034 0.00025 0.00000 0.00000 -0.00008 111 2PZ -0.00012 -0.00017 -0.00066 -0.00010 0.00000 112 3S -0.00172 -0.00228 -0.01350 0.00274 0.00000 113 3PX 0.00026 0.00034 0.00060 -0.00136 0.00000 114 3PY 0.00091 -0.00068 0.00000 0.00000 -0.00025 115 3PZ 0.00035 0.00046 -0.00001 -0.00099 0.00000 116 4XX 0.00005 0.00007 -0.00875 0.00007 0.00000 117 4YY 0.00023 0.00031 -0.00875 0.00003 0.00000 118 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00011 -0.00008 0.00000 0.00000 -0.00002 120 4XZ 0.00006 0.00008 0.00006 0.00025 0.00000 121 4YZ 0.00013 -0.00010 0.00000 0.00000 -0.00003 122 16 H 1S 0.00011 0.00014 -0.00018 -0.00007 0.00000 123 2S 0.00008 0.00011 0.00240 0.00015 0.00000 124 17 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 125 2S 0.00010 0.00013 0.00276 -0.00005 0.00000 126 18 O 1S 0.98293 0.13898 -0.00007 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0.01304 0.00114 0.00000 0.00352 147 3PX 0.00016 -0.00034 0.00053 -0.00028 -0.00045 148 3PY -0.00004 -0.00039 0.00039 0.00072 -0.00031 149 3PZ 0.00002 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00117 -0.00814 -0.00010 -0.00015 -0.00038 151 4YY 0.00112 -0.00823 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00117 -0.00814 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 154 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 155 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 156 20 C 1S 0.00001 -0.00001 -0.00012 0.70330 -0.70110 157 2S 0.00029 0.00010 -0.00038 0.03466 -0.03554 158 2PX 0.00026 0.00000 0.00006 0.00041 -0.00036 159 2PY -0.00015 -0.00004 -0.00014 -0.00024 -0.00010 160 2PZ 0.00021 0.00000 0.00002 0.00060 -0.00067 161 3S -0.00226 -0.00004 0.00089 -0.00719 0.01898 162 3PX -0.00108 0.00025 0.00066 0.00005 0.00024 163 3PY 0.00063 0.00014 0.00057 0.00046 0.00480 164 3PZ -0.00092 0.00030 0.00080 -0.00081 0.00264 165 4XX 0.00012 -0.00002 0.00007 -0.00640 0.00610 166 4YY 0.00012 -0.00009 -0.00003 -0.00646 0.00588 167 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00603 168 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 169 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 170 4YZ -0.00006 -0.00004 0.00000 0.00007 -0.00001 171 21 H 1S 0.00010 0.00007 0.00006 -0.00026 0.00012 172 2S 0.00002 0.00012 0.00039 0.00140 -0.00070 173 22 C 1S -0.00001 0.00001 -0.00012 0.70076 0.70364 174 2S 0.00002 0.00031 -0.00038 0.03454 0.03567 175 2PX -0.00008 0.00025 0.00006 0.00041 0.00036 176 2PY 0.00000 0.00015 0.00014 0.00024 -0.00010 177 2PZ -0.00006 0.00020 0.00002 0.00060 0.00067 178 3S 0.00059 -0.00218 0.00089 -0.00713 -0.01901 179 3PX 0.00053 -0.00097 0.00066 0.00005 -0.00024 180 3PY 0.00004 -0.00064 -0.00057 -0.00048 0.00480 181 3PZ 0.00054 -0.00080 0.00080 -0.00080 -0.00264 182 4XX -0.00005 0.00011 0.00007 -0.00638 -0.00612 183 4YY -0.00012 0.00009 -0.00003 -0.00644 -0.00591 184 4ZZ -0.00004 0.00005 -0.00003 -0.00634 -0.00606 185 4XY 0.00001 0.00008 -0.00004 0.00009 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0.333676 -0.034065 -0.027673 5.060553 13 H -0.000666 -0.000156 -0.027674 0.004405 -0.012410 0.352753 14 H -0.000656 -0.000112 -0.034061 -0.012450 0.004406 0.375826 15 C -0.000038 -0.000038 -0.000445 -0.000014 -0.000290 -0.000444 16 H 0.000000 0.000000 0.000065 -0.000002 0.000259 0.000065 17 H 0.000009 0.000009 0.000523 0.000088 -0.001799 0.000522 18 O -0.000011 0.000524 -0.004493 0.000029 0.013074 0.000321 19 O 0.000524 -0.000011 0.000320 -0.000028 0.000123 -0.004491 20 C 0.001100 -0.008904 -0.004116 0.002064 -0.010504 -0.014423 21 H -0.000034 -0.000379 0.000461 -0.000059 0.000522 0.000286 22 C -0.008910 0.001099 -0.014416 0.000341 0.000554 -0.004131 23 H -0.000381 -0.000034 0.000286 0.000003 -0.000050 0.000463 13 14 15 16 17 18 1 C 0.001073 0.001689 -0.000126 0.000006 -0.000061 0.000580 2 C 0.003495 -0.005868 -0.000126 0.000006 -0.000061 0.000474 3 C -0.033808 -0.039439 0.000261 -0.000074 0.000713 -0.000389 4 C 0.001389 0.002383 0.000261 -0.000074 0.000713 -0.010799 5 H 0.000017 -0.000001 0.000000 0.000000 0.000000 -0.000014 6 H -0.000199 -0.000050 0.000000 0.000000 0.000000 0.000001 7 H -0.000666 -0.000656 -0.000038 0.000000 0.000009 -0.000011 8 H -0.000156 -0.000112 -0.000038 0.000000 0.000009 0.000524 9 C -0.027674 -0.034061 -0.000445 0.000065 0.000523 -0.004493 10 H 0.004405 -0.012450 -0.000014 -0.000002 0.000088 0.000029 11 H -0.012410 0.004406 -0.000290 0.000259 -0.001799 0.013074 12 C 0.352753 0.375826 -0.000444 0.000065 0.000522 0.000321 13 H 0.605940 -0.042571 -0.000290 0.000258 -0.001798 0.000123 14 H -0.042571 0.602104 -0.000014 -0.000002 0.000088 -0.000028 15 C -0.000290 -0.000014 4.669087 0.366200 0.360629 0.255625 16 H 0.000258 -0.000002 0.366200 0.618341 -0.072749 -0.035477 17 H -0.001798 0.000088 0.360629 -0.072749 0.665397 -0.050903 18 O 0.000123 -0.000028 0.255625 -0.035477 -0.050903 8.190580 19 O 0.013069 0.000029 0.255643 -0.035479 -0.050904 -0.042474 20 C 0.000554 0.000341 -0.058169 0.003980 0.004886 0.230639 21 H -0.000050 0.000003 0.005649 0.000082 -0.000393 -0.036733 22 C -0.010498 0.002065 -0.058172 0.003981 0.004884 -0.039162 23 H 0.000522 -0.000059 0.005648 0.000082 -0.000394 0.002500 19 20 21 22 23 1 C 0.000474 -0.016884 -0.004215 -0.022834 0.002107 2 C 0.000581 -0.022843 0.002108 -0.016919 -0.004216 3 C -0.010802 -0.006326 0.001041 0.109721 -0.018649 4 C -0.000388 0.109679 -0.018632 -0.006323 0.001042 5 H 0.000001 0.000631 0.000298 -0.000074 0.000020 6 H -0.000014 -0.000074 0.000020 0.000631 0.000298 7 H 0.000524 0.001100 -0.000034 -0.008910 -0.000381 8 H -0.000011 -0.008904 -0.000379 0.001099 -0.000034 9 C 0.000320 -0.004116 0.000461 -0.014416 0.000286 10 H -0.000028 0.002064 -0.000059 0.000341 0.000003 11 H 0.000123 -0.010504 0.000522 0.000554 -0.000050 12 C -0.004491 -0.014423 0.000286 -0.004131 0.000463 13 H 0.013069 0.000554 -0.000050 -0.010498 0.000522 14 H 0.000029 0.000341 0.000003 0.002065 -0.000059 15 C 0.255643 -0.058169 0.005649 -0.058172 0.005648 16 H -0.035479 0.003980 0.000082 0.003981 0.000082 17 H -0.050904 0.004886 -0.000393 0.004884 -0.000394 18 O -0.042474 0.230639 -0.036733 -0.039162 0.002500 19 O 8.190613 -0.039161 0.002500 0.230619 -0.036735 20 C -0.039161 4.923692 0.381022 0.490186 -0.042180 21 H 0.002500 0.381022 0.540709 -0.042182 -0.000192 22 C 0.230619 0.490186 -0.042182 4.923731 0.381024 23 H -0.036735 -0.042180 -0.000192 0.381024 0.540736 Mulliken charges: 1 1 C -0.110660 2 C -0.110662 3 C -0.149479 4 C -0.149475 5 H 0.115827 6 H 0.115825 7 H 0.122809 8 H 0.122805 9 C -0.285513 10 H 0.146376 11 H 0.146526 12 C -0.285495 13 H 0.146522 14 H 0.146378 15 C 0.199161 16 H 0.150533 17 H 0.140603 18 O -0.473988 19 O -0.474009 20 C 0.074810 21 H 0.168166 22 C 0.074784 23 H 0.168158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C 0.005163 3 C -0.026671 4 C -0.026671 9 C 0.007388 12 C 0.007404 15 C 0.490298 18 O -0.473988 19 O -0.474009 20 C 0.242976 22 C 0.242942 Electronic spatial extent (au): = 1462.9362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0005 XZ= 2.5914 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0005 XZ= 2.5914 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0015 ZZZ= -4.5868 XYY= -4.5873 XXY= -0.0023 XXZ= 2.3254 XZZ= 4.2953 YZZ= -0.0008 YYZ= -4.6289 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= -0.0053 XXXZ= 25.2344 YYYX= 0.0004 YYYZ= -0.0005 ZZZX= -1.4107 ZZZY= 0.0033 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= -0.0033 YYXZ= 2.4751 ZZXY= 0.0009 N-N= 6.505228667154D+02 E-N=-2.466014296580D+03 KE= 4.958562945790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176841 29.026242 2 O -19.176826 29.026267 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186435 15.889910 7 O -10.186412 15.884606 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142243 28 O -0.441062 1.574468 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719078 32 O -0.384144 1.292315 33 O -0.373263 1.574628 34 O -0.355250 2.367355 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771722 47 V 0.122465 1.841689 48 V 0.123158 1.000079 49 V 0.135169 1.073538 50 V 0.144246 1.535749 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388947 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197721 2.353041 57 V 0.203004 1.219677 58 V 0.228815 1.314937 59 V 0.236115 1.143407 60 V 0.242696 1.411925 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522746 73 V 0.547872 1.755656 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171805 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359065 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.173999 88 V 0.795756 2.393435 89 V 0.798762 2.614822 90 V 0.810663 2.533619 91 V 0.828479 2.500892 92 V 0.841995 2.285390 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597231 96 V 0.884470 2.488886 97 V 0.885196 2.711235 98 V 0.887090 2.867995 99 V 0.898057 2.577371 100 V 0.913803 2.700588 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714831 104 V 1.007968 2.256235 105 V 1.014398 2.335472 106 V 1.022972 2.836241 107 V 1.027192 2.465808 108 V 1.092046 3.076253 109 V 1.099176 2.655332 110 V 1.114142 2.822327 111 V 1.149190 2.615961 112 V 1.151811 2.999929 113 V 1.189380 2.470830 114 V 1.204062 2.547920 115 V 1.251297 2.394834 116 V 1.264442 2.522738 117 V 1.367271 2.620180 118 V 1.370432 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655775 121 V 1.432168 2.569783 122 V 1.438606 2.643352 123 V 1.475733 2.604470 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847909 130 V 1.723417 2.955704 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908434 3.243747 138 V 1.935589 3.247649 139 V 1.958243 3.420385 140 V 1.976492 3.549541 141 V 1.978281 3.713128 142 V 1.981006 3.536757 143 V 2.000548 3.502646 144 V 2.019345 3.666136 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120258 3.689689 148 V 2.140782 3.517675 149 V 2.160262 3.640893 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680194 155 V 2.309524 3.817475 156 V 2.318515 3.601863 157 V 2.371179 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875186 160 V 2.448045 3.771085 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692961 4.304413 170 V 2.694418 4.369135 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249959 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562945790D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|LLT15|17-Oc t-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.11 84004084,-0.7038550773,-0.6570897044|C,-2.1183451328,0.7039009193,-0.6 571136662|C,-1.1759558523,1.3644992611,0.1163602978|C,-1.1761742419,-1 .3645520883,0.116459195|H,-2.6839687057,-1.2443557947,-1.4136530673|H, -2.6838676488,1.2444262879,-1.4136905796|H,-1.073631024,2.4446685849,0 .0223591437|H,-1.0738716011,-2.4447178126,0.0224070023|C,-0.7295757984 ,-0.7791077,1.4406000389|H,-1.4191211732,-1.1419146882,2.215496639|H,0 .2533013493,-1.1835329109,1.706313714|C,-0.7295722351,0.7790506802,1.4 405900581|H,0.2532602462,1.1834680388,1.7064640141|H,-1.4192593279,1.1 418738941,2.2153487171|C,2.4318426296,0.0000295719,0.3347443711|H,3.50 84740857,0.0000328429,0.1191740502|H,2.2649520917,-0.0000000143,1.4206 542862|O,1.8231429288,-1.1479689624,-0.2491014849|O,1.823122033,1.1480 17619,-0.2490690608|C,0.7398426391,-0.6945817483,-0.9981450225|H,0.459 8338623,-1.3445482275,-1.81032867|C,0.7397527475,0.6946356697,-0.99808 76932|H,0.4599315365,1.3445396545,-1.8103975786||Version=EM64W-G09RevD .01|State=1-A|HF=-500.488669|RMSD=8.481e-009|RMSF=1.448e-005|Dipole=0. 1114286,-0.0000629,-0.1023564|Quadrupole=-1.0452632,-1.3285358,2.37379 9,-0.0000822,2.0470165,0.000082|PG=C01 [X(C9H12O2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 19 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:54:11 2017. 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1184004084,-0.7038550773,-0.6570897044 C,0,-2.1183451328,0.7039009193,-0.6571136662 C,0,-1.1759558523,1.3644992611,0.1163602978 C,0,-1.1761742419,-1.3645520883,0.116459195 H,0,-2.6839687057,-1.2443557947,-1.4136530673 H,0,-2.6838676488,1.2444262879,-1.4136905796 H,0,-1.073631024,2.4446685849,0.0223591437 H,0,-1.0738716011,-2.4447178126,0.0224070023 C,0,-0.7295757984,-0.7791077,1.4406000389 H,0,-1.4191211732,-1.1419146882,2.215496639 H,0,0.2533013493,-1.1835329109,1.706313714 C,0,-0.7295722351,0.7790506802,1.4405900581 H,0,0.2532602462,1.1834680388,1.7064640141 H,0,-1.4192593279,1.1418738941,2.2153487171 C,0,2.4318426296,0.0000295719,0.3347443711 H,0,3.5084740857,0.0000328429,0.1191740502 H,0,2.2649520917,-0.0000000143,1.4206542862 O,0,1.8231429288,-1.1479689624,-0.2491014849 O,0,1.823122033,1.148017619,-0.2490690608 C,0,0.7398426391,-0.6945817483,-0.9981450225 H,0,0.4598338623,-1.3445482275,-1.81032867 C,0,0.7397527475,0.6946356697,-0.9980876932 H,0,0.4599315365,1.3445396545,-1.8103975786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.3153 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,20) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4549 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.779 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2854 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.452 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7794 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2867 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2237 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2434 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 98.9748 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5312 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 99.6523 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 93.7343 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2251 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2476 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 98.967 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5331 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 99.652 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 93.7256 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.6828 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.4983 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.7307 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6673 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2786 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6635 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 123.5221 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7312 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 109.4984 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.6812 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6632 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2789 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6682 calculate D2E/DX2 analytically ! ! A32 A(12,13,17) 123.5193 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 109.7866 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 109.7877 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.8869 calculate D2E/DX2 analytically ! ! A37 A(17,15,19) 109.8882 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(11,17,13) 60.4391 calculate D2E/DX2 analytically ! ! A40 A(11,17,15) 104.4801 calculate D2E/DX2 analytically ! ! A41 A(13,17,15) 104.4823 calculate D2E/DX2 analytically ! ! A42 A(15,18,20) 106.8826 calculate D2E/DX2 analytically ! ! A43 A(15,19,22) 106.8834 calculate D2E/DX2 analytically ! ! A44 A(4,20,18) 106.8874 calculate D2E/DX2 analytically ! ! A45 A(4,20,21) 88.4679 calculate D2E/DX2 analytically ! ! A46 A(4,20,22) 106.8129 calculate D2E/DX2 analytically ! ! A47 A(18,20,21) 114.2799 calculate D2E/DX2 analytically ! ! A48 A(18,20,22) 108.9975 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 127.1111 calculate D2E/DX2 analytically ! ! A50 A(3,22,19) 106.8895 calculate D2E/DX2 analytically ! ! A51 A(3,22,20) 106.8216 calculate D2E/DX2 analytically ! ! A52 A(3,22,23) 88.4808 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 108.9933 calculate D2E/DX2 analytically ! ! A54 A(19,22,23) 114.2758 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 127.1045 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0052 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 166.1627 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -166.1575 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -171.6728 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 34.434 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -65.247 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -5.5825 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -159.4756 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 100.8434 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 171.6796 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -34.4462 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 65.2489 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 5.5946 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 159.4688 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) -100.8361 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 32.6311 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 157.586 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -87.9842 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -172.5755 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -47.6206 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 66.8091 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) -70.0201 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) 54.9348 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) 169.3646 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -173.083 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) -56.5234 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) 71.9712 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 65.0311 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) -178.4094 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -49.9147 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -51.6628 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) 64.8968 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) -166.6086 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 88.0019 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -157.5687 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -32.6139 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -66.8096 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 47.6198 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 172.5746 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) -169.3606 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) -54.9312 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) 70.0236 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 173.0808 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) -71.9734 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) 56.5217 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -65.0342 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 49.9116 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) 178.4067 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 51.6596 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) 166.6054 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) -64.8995 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,17) 101.4615 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) -142.8187 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) -24.1092 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0093 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.7752 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 119.6869 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -119.707 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5271 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0108 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 123.7562 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0097 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5476 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,13) 26.0658 calculate D2E/DX2 analytically ! ! D66 D(9,11,17,15) -72.5881 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,17) -101.4476 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,17) 24.1237 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,17) 142.8339 calculate D2E/DX2 analytically ! ! D70 D(12,13,17,11) -26.0722 calculate D2E/DX2 analytically ! ! D71 D(12,13,17,15) 72.578 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,11) -148.6783 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,13) 148.68 calculate D2E/DX2 analytically ! ! D74 D(18,15,17,11) -27.6593 calculate D2E/DX2 analytically ! ! D75 D(18,15,17,13) -90.301 calculate D2E/DX2 analytically ! ! D76 D(19,15,17,11) 90.3005 calculate D2E/DX2 analytically ! ! D77 D(19,15,17,13) 27.6588 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,20) -128.353 calculate D2E/DX2 analytically ! ! D79 D(17,15,18,20) 110.4639 calculate D2E/DX2 analytically ! ! D80 D(19,15,18,20) -9.0332 calculate D2E/DX2 analytically ! ! D81 D(16,15,19,22) 128.3556 calculate D2E/DX2 analytically ! ! D82 D(17,15,19,22) -110.4598 calculate D2E/DX2 analytically ! ! D83 D(18,15,19,22) 9.0365 calculate D2E/DX2 analytically ! ! D84 D(15,18,20,4) -109.4619 calculate D2E/DX2 analytically ! ! D85 D(15,18,20,21) 154.4364 calculate D2E/DX2 analytically ! ! D86 D(15,18,20,22) 5.6389 calculate D2E/DX2 analytically ! ! D87 D(15,19,22,3) 109.4626 calculate D2E/DX2 analytically ! ! D88 D(15,19,22,20) -5.6475 calculate D2E/DX2 analytically ! ! D89 D(15,19,22,23) -154.4214 calculate D2E/DX2 analytically ! ! D90 D(4,20,22,3) 0.0004 calculate D2E/DX2 analytically ! ! D91 D(4,20,22,19) 115.1543 calculate D2E/DX2 analytically ! ! D92 D(4,20,22,23) -101.1835 calculate D2E/DX2 analytically ! ! D93 D(18,20,22,3) -115.1485 calculate D2E/DX2 analytically ! ! D94 D(18,20,22,19) 0.0054 calculate D2E/DX2 analytically ! ! D95 D(18,20,22,23) 143.6675 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,3) 101.1629 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,19) -143.6832 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) -0.021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118400 -0.703855 -0.657090 2 6 0 -2.118345 0.703901 -0.657114 3 6 0 -1.175956 1.364499 0.116360 4 6 0 -1.176174 -1.364552 0.116459 5 1 0 -2.683969 -1.244356 -1.413653 6 1 0 -2.683868 1.244426 -1.413691 7 1 0 -1.073631 2.444669 0.022359 8 1 0 -1.073872 -2.444718 0.022407 9 6 0 -0.729576 -0.779108 1.440600 10 1 0 -1.419121 -1.141915 2.215497 11 1 0 0.253301 -1.183533 1.706314 12 6 0 -0.729572 0.779051 1.440590 13 1 0 0.253260 1.183468 1.706464 14 1 0 -1.419259 1.141874 2.215349 15 6 0 2.431843 0.000030 0.334744 16 1 0 3.508474 0.000033 0.119174 17 1 0 2.264952 0.000000 1.420654 18 8 0 1.823143 -1.147969 -0.249101 19 8 0 1.823122 1.148018 -0.249069 20 6 0 0.739843 -0.694582 -0.998145 21 1 0 0.459834 -1.344548 -1.810329 22 6 0 0.739753 0.694636 -0.998088 23 1 0 0.459932 1.344540 -1.810398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400941 1.386633 0.000000 4 C 1.386610 2.400958 2.729051 0.000000 5 H 1.088300 2.165176 3.379522 2.151542 0.000000 6 H 2.165179 1.088298 2.151574 3.379536 2.488782 7 H 3.386207 2.140884 1.089069 3.811762 4.273666 8 H 2.140878 3.386218 3.811743 1.089068 2.468917 9 C 2.516903 2.920342 2.558890 1.515105 3.490397 10 H 2.988752 3.485375 3.278355 2.124747 3.844615 11 H 3.382416 3.843553 3.326138 2.145648 4.285493 12 C 2.920293 2.516883 1.515121 2.558869 4.007561 13 H 3.843585 3.382454 2.145661 3.326230 4.925117 14 H 3.485171 2.988575 2.124738 3.278201 4.523631 15 C 4.709979 4.709928 3.863377 3.863615 5.547694 16 H 5.723614 5.723561 4.879104 4.879347 6.499570 17 H 4.901654 4.901621 3.924651 3.924828 5.837254 18 O 3.987412 4.373925 3.929460 3.029265 4.656128 19 O 4.373958 3.987343 3.029005 3.929681 5.233887 20 C 2.878534 3.200202 3.025264 2.315669 3.492475 21 H 2.896159 3.488991 3.704980 2.527733 3.170313 22 C 3.200171 2.878380 2.315308 3.025433 3.956545 23 H 3.489102 2.896203 2.527632 3.705239 4.091930 6 7 8 9 10 6 H 0.000000 7 H 2.468944 0.000000 8 H 4.273669 4.889386 0.000000 9 C 4.007608 3.538717 2.214513 0.000000 10 H 4.523849 4.218151 2.574128 1.098893 0.000000 11 H 4.925076 4.214297 2.487472 1.095541 1.748713 12 C 3.490381 2.214506 3.538710 1.558158 2.183132 13 H 4.285534 2.487464 4.214387 2.210962 2.909189 14 H 3.844435 2.574089 4.218048 2.183133 2.283789 15 C 5.547616 4.285113 4.285368 3.438683 4.435221 16 H 6.499483 5.194353 5.194619 4.507138 5.475382 17 H 5.837202 4.367811 4.368007 3.094286 3.938037 18 O 5.233829 4.622990 3.185587 3.083427 4.072660 19 O 4.656028 3.185303 4.623204 3.617328 4.672260 20 C 3.956542 3.766299 2.719202 2.848475 3.897271 21 H 4.091817 4.479779 2.630883 3.507557 4.447336 22 C 3.492302 2.718876 3.766455 3.205939 4.284948 23 H 3.170311 2.630797 4.479977 4.061255 5.091279 11 12 13 14 15 11 H 0.000000 12 C 2.210969 0.000000 13 H 2.367001 1.095537 0.000000 14 H 2.909311 1.098890 1.748718 0.000000 15 C 2.833384 3.438650 2.833437 4.435253 0.000000 16 H 3.809986 4.507111 3.810043 5.475427 1.098001 17 H 2.351402 3.094268 2.351423 3.938125 1.098660 18 O 2.507851 3.617294 3.424086 4.672266 1.424532 19 O 3.424031 3.083396 2.507954 4.072644 1.424519 20 C 2.791038 3.205963 3.328475 4.284954 2.263171 21 H 3.526380 4.061137 4.336055 5.091106 3.209057 22 C 3.328354 2.848366 2.791099 3.897118 2.263203 23 H 4.336024 3.507651 3.526609 4.447366 3.209015 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 O 2.072167 2.073912 0.000000 19 O 2.072169 2.073918 2.295987 0.000000 20 C 3.065324 2.942617 1.392898 2.264902 0.000000 21 H 3.850336 3.937704 2.081991 3.241754 1.077267 22 C 3.065382 2.942629 2.264930 1.392937 1.389217 23 H 3.850267 3.937713 3.241696 2.081984 2.212718 21 22 23 21 H 0.000000 22 C 2.212772 0.000000 23 H 2.689088 1.077275 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109615 -0.703705 -0.726889 2 6 0 -2.109518 0.704051 -0.726728 3 6 0 -1.193839 1.364518 0.078297 4 6 0 -1.194140 -1.364533 0.078033 5 1 0 -2.649258 -1.244089 -1.502238 6 1 0 -2.649084 1.244693 -1.501948 7 1 0 -1.088359 2.444696 -0.012045 8 1 0 -1.088743 -2.444690 -0.012642 9 6 0 -0.792615 -0.779275 1.416612 10 1 0 -1.508012 -1.142159 2.167670 11 1 0 0.180691 -1.183767 1.715400 12 6 0 -0.792565 0.778884 1.416805 13 1 0 0.180713 1.183234 1.715857 14 1 0 -1.508079 1.141630 2.167815 15 6 0 2.404457 -0.000100 0.418535 16 1 0 3.487770 -0.000105 0.239542 17 1 0 2.200894 -0.000264 1.498171 18 8 0 1.815841 -1.148003 -0.185736 19 8 0 1.815886 1.147984 -0.185405 20 6 0 0.758537 -0.694483 -0.970970 21 1 0 0.506170 -1.344335 -1.792254 22 6 0 0.758486 0.694735 -0.970735 23 1 0 0.506348 1.344753 -1.791969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486291 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986594504957 -1.329809212603 -1.373620932825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986594504957 -1.329809212603 -1.373620932825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986594504957 -1.329809212603 -1.373620932825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986594504957 -1.329809212603 -1.373620932825 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986411455422 1.330464061605 -1.373316290925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986411455422 1.330464061605 -1.373316290925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986411455422 1.330464061605 -1.373316290925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986411455422 1.330464061605 -1.373316290925 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256028857141 2.578565793385 0.147960149276 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 -2.256028857141 2.578565793385 0.147960149276 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 -2.256028857141 2.578565793385 0.147960149276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256028857141 2.578565793385 0.147960149276 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256597149254 -2.578593824175 0.147461508899 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 -2.256597149254 -2.578593824175 0.147461508899 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 -2.256597149254 -2.578593824175 0.147461508899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256597149254 -2.578593824175 0.147461508899 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006372373940 -2.350987224427 -2.838819147203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006372373940 -2.350987224427 -2.838819147203 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006042771702 2.352129277209 -2.838271195585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006042771702 2.352129277209 -2.838271195585 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.056700061847 4.619806459628 -0.022761497605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.056700061847 4.619806459628 -0.022761497605 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057425341118 -4.619794703752 -0.023889473944 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.057425341118 -4.619794703752 -0.023889473944 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497824357622 -1.472615591205 2.677009589594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497824357622 -1.472615591205 2.677009589594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497824357622 -1.472615591205 2.677009589594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497824357622 -1.472615591205 2.677009589594 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.849730161940 -2.158367040899 4.096303022512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.849730161940 -2.158367040899 4.096303022512 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.341455655538 -2.236995320845 3.241636873762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.341455655538 -2.236995320845 3.241636873762 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497731629483 1.471876995036 2.677374332252 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 C12 Shell 34 SP 3 bf 89 - 92 -1.497731629483 1.471876995036 2.677374332252 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 C12 Shell 35 SP 1 bf 93 - 96 -1.497731629483 1.471876995036 2.677374332252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497731629483 1.471876995036 2.677374332252 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.341498079878 2.235988156493 3.242500477335 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.341498079878 2.235988156493 3.242500477335 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.849856510577 2.157367931483 4.096576708126 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 -2.849856510577 2.157367931483 4.096576708126 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543765165571 -0.000189093606 0.790916064020 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543765165571 -0.000189093606 0.790916064020 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543765165571 -0.000189093606 0.790916064020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543765165571 -0.000189093606 0.790916064020 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.590930299157 -0.000198220065 0.452668198142 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 6.590930299157 -0.000198220065 0.452668198142 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.159087479519 -0.000499482579 2.831133406097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.159087479519 -0.000499482579 2.831133406097 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.431443014314 -2.169411024872 -0.350989707903 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 O18 Shell 50 SP 3 bf 127 - 130 3.431443014314 -2.169411024872 -0.350989707903 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 O18 Shell 51 SP 1 bf 131 - 134 3.431443014314 -2.169411024872 -0.350989707903 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.431443014314 -2.169411024872 -0.350989707903 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431527254828 2.169374773485 -0.350364909193 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431527254828 2.169374773485 -0.350364909193 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431527254828 2.169374773485 -0.350364909193 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431527254828 2.169374773485 -0.350364909193 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.433427746126 -1.312382231750 -1.834867803235 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 C20 Shell 58 SP 3 bf 157 - 160 1.433427746126 -1.312382231750 -1.834867803235 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 C20 Shell 59 SP 1 bf 161 - 164 1.433427746126 -1.312382231750 -1.834867803235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.433427746126 -1.312382231750 -1.834867803235 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.956522576729 -2.540424992369 -3.386868485842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.956522576729 -2.540424992369 -3.386868485842 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.433330409664 1.312858195621 -1.834423481180 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 C22 Shell 64 SP 3 bf 174 - 177 1.433330409664 1.312858195621 -1.834423481180 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 C22 Shell 65 SP 1 bf 178 - 181 1.433330409664 1.312858195621 -1.834423481180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.433330409664 1.312858195621 -1.834423481180 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.956858772275 2.541214617374 -3.386330764280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.956858772275 2.541214617374 -3.386330764280 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228667154 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_631G_llt15.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=164757679. 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) = -500.488668968 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 9.53D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00115 0.00024 0.00019 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0.00000 -0.00064 0.00000 -0.00128 0.00000 185 4XY 0.00000 0.00000 0.00205 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00234 188 23 H 1S 0.00000 -0.00020 -0.00001 -0.00045 0.00000 189 2S 0.00024 -0.00382 -0.00027 -0.00595 -0.00030 161 162 163 164 165 161 3S 0.30237 162 3PX 0.00000 0.10753 163 3PY 0.00000 0.00000 0.05313 164 3PZ 0.00000 0.00000 0.00000 0.09325 165 4XX -0.00699 0.00000 0.00000 0.00000 0.00284 166 4YY -0.00002 0.00000 0.00000 0.00000 -0.00027 167 4ZZ -0.00197 0.00000 0.00000 0.00000 -0.00019 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05282 0.00177 0.01252 0.02525 -0.00145 172 2S 0.03771 -0.00039 0.01030 0.02356 -0.00256 173 22 C 1S 0.00011 0.00000 -0.00013 0.00000 0.00000 174 2S 0.00956 0.00000 0.01037 0.00000 -0.00061 175 2PX 0.00000 0.02166 0.00000 0.00000 0.00000 176 2PY 0.03203 0.00000 0.01886 0.00000 -0.00167 177 2PZ 0.00000 0.00000 0.00000 0.01873 0.00000 178 3S -0.01174 0.00000 -0.00775 0.00000 -0.00101 179 3PX 0.00000 0.02493 0.00000 0.00000 0.00000 180 3PY -0.00773 0.00000 0.00238 0.00000 -0.00166 181 3PZ 0.00000 0.00000 0.00000 0.02709 0.00000 182 4XX -0.00101 0.00000 -0.00166 0.00000 0.00004 183 4YY 0.00361 0.00000 0.00143 0.00000 -0.00005 184 4ZZ -0.00207 0.00000 -0.00096 0.00000 0.00000 185 4XY 0.00000 0.00113 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00113 0.00000 188 23 H 1S -0.00418 0.00003 -0.00397 -0.00012 0.00000 189 2S -0.01562 -0.00006 -0.00811 0.00007 0.00023 166 167 168 169 170 166 4YY 0.00124 167 4ZZ -0.00008 0.00166 168 4XY 0.00000 0.00000 0.00146 169 4XZ 0.00000 0.00000 0.00000 0.00147 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 171 21 H 1S -0.00033 0.00234 0.00041 0.00023 0.00377 172 2S -0.00044 0.00314 0.00010 0.00003 0.00064 173 22 C 1S -0.00027 0.00000 0.00000 0.00000 0.00000 174 2S 0.00367 -0.00064 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00205 0.00000 0.00000 176 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 178 3S 0.00361 -0.00207 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 180 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 189 2S -0.00027 0.00027 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.10062 0.12397 173 22 C 1S 0.00000 0.00024 2.05255 174 2S -0.00020 -0.00382 -0.01388 0.33287 175 2PX -0.00001 -0.00027 0.00000 0.00000 0.34620 176 2PY -0.00045 -0.00595 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 178 3S -0.00418 -0.01561 -0.03170 0.22134 0.00000 179 3PX 0.00003 -0.00006 0.00000 0.00000 0.09508 180 3PY -0.00397 -0.00811 0.00000 0.00000 0.00000 181 3PZ -0.00012 0.00007 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00023 -0.00093 -0.00929 0.00000 183 4YY 0.00001 -0.00027 -0.00136 -0.00072 0.00000 184 4ZZ 0.00000 0.00027 -0.00124 -0.00291 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00015 -0.00236 0.03822 0.00580 189 2S -0.00015 0.00011 -0.00192 0.02241 0.00246 176 177 178 179 180 176 2PY 0.43070 177 2PZ 0.00000 0.37880 178 3S 0.00000 0.00000 0.30243 179 3PX 0.00000 0.00000 0.00000 0.10753 180 3PY 0.07004 0.00000 0.00000 0.00000 0.05313 181 3PZ 0.00000 0.09295 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00699 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00197 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03854 0.05489 0.05282 0.00177 0.01253 189 2S 0.02222 0.03133 0.03770 -0.00039 0.01031 181 182 183 184 185 181 3PZ 0.09323 182 4XX 0.00000 0.00284 183 4YY 0.00000 -0.00027 0.00124 184 4ZZ 0.00000 -0.00019 -0.00008 0.00166 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02525 -0.00145 -0.00033 0.00234 0.00041 189 2S 0.02356 -0.00256 -0.00044 0.00314 0.00010 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00000 0.00192 188 23 H 1S 0.00023 0.00377 0.21549 189 2S 0.00003 0.00064 0.10063 0.12399 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64893 4 2PY 0.74796 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32199 8 3PY 0.20202 9 3PZ 0.30108 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64894 19 2PY 0.74794 20 2PZ 0.68317 21 3S 0.50003 22 3PX 0.32197 23 3PY 0.20204 24 3PZ 0.30108 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59623 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61234 49 2PY 0.72535 50 2PZ 0.68247 51 3S 0.59619 52 3PX 0.32771 53 3PY 0.24310 54 3PZ 0.25793 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 H 1S 0.53359 66 2S 0.34361 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68461 73 2PZ 0.69614 74 3S 0.58933 75 3PX 0.33283 76 3PY 0.27011 77 3PZ 0.28726 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32410 86 11 H 1S 0.53199 87 2S 0.32148 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58932 94 3PX 0.33283 95 3PY 0.27009 96 3PZ 0.28727 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32149 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99193 108 2S 0.70993 109 2PX 0.72993 110 2PY 0.53053 111 2PZ 0.72498 112 3S 0.45538 113 3PX 0.24757 114 3PY 0.09851 115 3PZ 0.23709 116 4XX 0.01406 117 4YY 0.00334 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01935 122 16 H 1S 0.54013 123 2S 0.30934 124 17 H 1S 0.54160 125 2S 0.31780 126 18 O 1S 1.99234 127 2S 0.89932 128 2PX 0.93693 129 2PY 0.96354 130 2PZ 1.01238 131 3S 1.00628 132 3PX 0.52120 133 3PY 0.55963 134 3PZ 0.56882 135 4XX 0.00128 136 4YY -0.00122 137 4ZZ -0.00484 138 4XY 0.00766 139 4XZ 0.00371 140 4YZ 0.00695 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93692 144 2PY 0.96350 145 2PZ 1.01243 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55960 149 3PZ 0.56887 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00485 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99219 157 2S 0.70394 158 2PX 0.59317 159 2PY 0.75708 160 2PZ 0.65430 161 3S 0.49496 162 3PX 0.25387 163 3PY 0.17398 164 3PZ 0.26761 165 4XX -0.00743 166 4YY 0.00526 167 4ZZ -0.00002 168 4XY 0.01112 169 4XZ 0.01090 170 4YZ 0.01425 171 21 H 1S 0.52971 172 2S 0.30213 173 22 C 1S 1.99219 174 2S 0.70394 175 2PX 0.59316 176 2PY 0.75709 177 2PZ 0.65428 178 3S 0.49500 179 3PX 0.25387 180 3PY 0.17400 181 3PZ 0.26760 182 4XX -0.00742 183 4YY 0.00527 184 4ZZ -0.00003 185 4XY 0.01112 186 4XZ 0.01091 187 4YZ 0.01425 188 23 H 1S 0.52971 189 2S 0.30213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906218 0.509960 -0.043946 0.553400 0.367130 -0.051747 2 C 0.509960 4.906329 0.553342 -0.043954 -0.051751 0.367133 3 C -0.043946 0.553342 4.999315 -0.022705 0.006076 -0.052127 4 C 0.553400 -0.043954 -0.022705 4.999268 -0.052127 0.006076 5 H 0.367130 -0.051751 0.006076 -0.052127 0.624219 -0.007408 6 H -0.051747 0.367133 -0.052127 0.006076 -0.007408 0.624214 7 H 0.007379 -0.042416 0.361914 0.000137 -0.000145 -0.007993 8 H -0.042415 0.007379 0.000137 0.361916 -0.007994 -0.000145 9 C -0.023526 -0.031229 -0.033025 0.374489 0.005698 -0.000155 10 H -0.005865 0.001688 0.002385 -0.039441 -0.000050 -0.000001 11 H 0.003493 0.001073 0.001388 -0.033807 -0.000199 0.000017 12 C -0.031230 -0.023522 0.374477 -0.033028 -0.000156 0.005698 13 H 0.001073 0.003495 -0.033808 0.001389 0.000017 -0.000199 14 H 0.001689 -0.005868 -0.039439 0.002383 -0.000001 -0.000050 15 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 16 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 17 H -0.000061 -0.000061 0.000713 0.000713 0.000000 0.000000 18 O 0.000580 0.000474 -0.000389 -0.010799 -0.000014 0.000001 19 O 0.000474 0.000581 -0.010802 -0.000388 0.000001 -0.000014 20 C -0.016884 -0.022843 -0.006326 0.109679 0.000631 -0.000074 21 H -0.004215 0.002108 0.001041 -0.018632 0.000298 0.000020 22 C -0.022834 -0.016919 0.109721 -0.006323 -0.000074 0.000631 23 H 0.002107 -0.004216 -0.018649 0.001042 0.000020 0.000298 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.023526 -0.005865 0.003493 -0.031230 2 C -0.042416 0.007379 -0.031229 0.001688 0.001073 -0.023522 3 C 0.361914 0.000137 -0.033025 0.002385 0.001388 0.374477 4 C 0.000137 0.361916 0.374489 -0.039441 -0.033807 -0.033028 5 H -0.000145 -0.007994 0.005698 -0.000050 -0.000199 -0.000156 6 H -0.007993 -0.000145 -0.000155 -0.000001 0.000017 0.005698 7 H 0.613631 -0.000004 0.005215 -0.000112 -0.000156 -0.051197 8 H -0.000004 0.613630 -0.051198 -0.000656 -0.000666 0.005215 9 C 0.005215 -0.051198 5.060544 0.375829 0.352748 0.333676 10 H -0.000112 -0.000656 0.375829 0.602109 -0.042575 -0.034065 11 H -0.000156 -0.000666 0.352748 -0.042575 0.605947 -0.027673 12 C -0.051197 0.005215 0.333676 -0.034065 -0.027673 5.060553 13 H -0.000666 -0.000156 -0.027674 0.004405 -0.012410 0.352753 14 H -0.000656 -0.000112 -0.034061 -0.012450 0.004406 0.375826 15 C -0.000038 -0.000038 -0.000445 -0.000014 -0.000290 -0.000444 16 H 0.000000 0.000000 0.000065 -0.000002 0.000259 0.000065 17 H 0.000009 0.000009 0.000523 0.000088 -0.001799 0.000522 18 O -0.000011 0.000524 -0.004493 0.000029 0.013074 0.000321 19 O 0.000524 -0.000011 0.000320 -0.000028 0.000123 -0.004491 20 C 0.001100 -0.008904 -0.004116 0.002064 -0.010504 -0.014423 21 H -0.000034 -0.000379 0.000461 -0.000059 0.000522 0.000286 22 C -0.008910 0.001099 -0.014416 0.000341 0.000554 -0.004131 23 H -0.000381 -0.000034 0.000286 0.000003 -0.000050 0.000463 13 14 15 16 17 18 1 C 0.001073 0.001689 -0.000126 0.000006 -0.000061 0.000580 2 C 0.003495 -0.005868 -0.000126 0.000006 -0.000061 0.000474 3 C -0.033808 -0.039439 0.000261 -0.000074 0.000713 -0.000389 4 C 0.001389 0.002383 0.000261 -0.000074 0.000713 -0.010799 5 H 0.000017 -0.000001 0.000000 0.000000 0.000000 -0.000014 6 H -0.000199 -0.000050 0.000000 0.000000 0.000000 0.000001 7 H -0.000666 -0.000656 -0.000038 0.000000 0.000009 -0.000011 8 H -0.000156 -0.000112 -0.000038 0.000000 0.000009 0.000524 9 C -0.027674 -0.034061 -0.000445 0.000065 0.000523 -0.004493 10 H 0.004405 -0.012450 -0.000014 -0.000002 0.000088 0.000029 11 H -0.012410 0.004406 -0.000290 0.000259 -0.001799 0.013074 12 C 0.352753 0.375826 -0.000444 0.000065 0.000522 0.000321 13 H 0.605940 -0.042571 -0.000290 0.000258 -0.001798 0.000123 14 H -0.042571 0.602104 -0.000014 -0.000002 0.000088 -0.000028 15 C -0.000290 -0.000014 4.669088 0.366200 0.360629 0.255626 16 H 0.000258 -0.000002 0.366200 0.618341 -0.072749 -0.035477 17 H -0.001798 0.000088 0.360629 -0.072749 0.665397 -0.050903 18 O 0.000123 -0.000028 0.255626 -0.035477 -0.050903 8.190579 19 O 0.013069 0.000029 0.255643 -0.035479 -0.050904 -0.042474 20 C 0.000554 0.000341 -0.058169 0.003980 0.004886 0.230639 21 H -0.000050 0.000003 0.005649 0.000082 -0.000393 -0.036733 22 C -0.010498 0.002065 -0.058172 0.003981 0.004884 -0.039162 23 H 0.000522 -0.000059 0.005648 0.000082 -0.000394 0.002500 19 20 21 22 23 1 C 0.000474 -0.016884 -0.004215 -0.022834 0.002107 2 C 0.000581 -0.022843 0.002108 -0.016919 -0.004216 3 C -0.010802 -0.006326 0.001041 0.109721 -0.018649 4 C -0.000388 0.109679 -0.018632 -0.006323 0.001042 5 H 0.000001 0.000631 0.000298 -0.000074 0.000020 6 H -0.000014 -0.000074 0.000020 0.000631 0.000298 7 H 0.000524 0.001100 -0.000034 -0.008910 -0.000381 8 H -0.000011 -0.008904 -0.000379 0.001099 -0.000034 9 C 0.000320 -0.004116 0.000461 -0.014416 0.000286 10 H -0.000028 0.002064 -0.000059 0.000341 0.000003 11 H 0.000123 -0.010504 0.000522 0.000554 -0.000050 12 C -0.004491 -0.014423 0.000286 -0.004131 0.000463 13 H 0.013069 0.000554 -0.000050 -0.010498 0.000522 14 H 0.000029 0.000341 0.000003 0.002065 -0.000059 15 C 0.255643 -0.058169 0.005649 -0.058172 0.005648 16 H -0.035479 0.003980 0.000082 0.003981 0.000082 17 H -0.050904 0.004886 -0.000393 0.004884 -0.000394 18 O -0.042474 0.230639 -0.036733 -0.039162 0.002500 19 O 8.190613 -0.039161 0.002500 0.230619 -0.036735 20 C -0.039161 4.923691 0.381022 0.490186 -0.042180 21 H 0.002500 0.381022 0.540709 -0.042182 -0.000192 22 C 0.230619 0.490186 -0.042182 4.923732 0.381024 23 H -0.036735 -0.042180 -0.000192 0.381024 0.540736 Mulliken charges: 1 1 C -0.110660 2 C -0.110662 3 C -0.149480 4 C -0.149475 5 H 0.115827 6 H 0.115825 7 H 0.122809 8 H 0.122804 9 C -0.285513 10 H 0.146376 11 H 0.146526 12 C -0.285495 13 H 0.146522 14 H 0.146378 15 C 0.199161 16 H 0.150533 17 H 0.140603 18 O -0.473987 19 O -0.474009 20 C 0.074810 21 H 0.168166 22 C 0.074783 23 H 0.168159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C 0.005163 3 C -0.026671 4 C -0.026671 9 C 0.007388 12 C 0.007404 15 C 0.490298 18 O -0.473987 19 O -0.474009 20 C 0.242977 22 C 0.242942 APT charges: 1 1 C -0.099102 2 C -0.099280 3 C 0.123579 4 C 0.123462 5 H 0.001908 6 H 0.001916 7 H -0.027095 8 H -0.027098 9 C 0.068950 10 H -0.041903 11 H -0.021300 12 C 0.068952 13 H -0.021302 14 H -0.041899 15 C 0.788442 16 H -0.078392 17 H -0.070682 18 O -0.678533 19 O -0.678428 20 C 0.345834 21 H 0.008135 22 C 0.345724 23 H 0.008114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097194 2 C -0.097364 3 C 0.096483 4 C 0.096365 9 C 0.005747 12 C 0.005750 15 C 0.639368 18 O -0.678533 19 O -0.678428 20 C 0.353968 22 C 0.353838 Electronic spatial extent (au): = 1462.9362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0005 XZ= 2.5914 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0005 XZ= 2.5914 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0014 ZZZ= -4.5868 XYY= -4.5873 XXY= -0.0023 XXZ= 2.3254 XZZ= 4.2953 YZZ= -0.0008 YYZ= -4.6289 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3992 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= -0.0053 XXXZ= 25.2344 YYYX= 0.0004 YYYZ= -0.0005 ZZZX= -1.4107 ZZZY= 0.0033 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= -0.0033 YYXZ= 2.4751 ZZXY= 0.0009 N-N= 6.505228667154D+02 E-N=-2.466014299953D+03 KE= 4.958562950427D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026242 2 O -19.176826 29.026267 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889901 7 O -10.186412 15.884616 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142246 28 O -0.441062 1.574466 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373263 1.574629 34 O -0.355250 2.367355 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771723 47 V 0.122465 1.841688 48 V 0.123158 1.000079 49 V 0.135169 1.073538 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388948 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353041 57 V 0.203004 1.219677 58 V 0.228815 1.314937 59 V 0.236115 1.143407 60 V 0.242696 1.411925 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522746 73 V 0.547872 1.755656 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359065 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.173999 88 V 0.795756 2.393435 89 V 0.798762 2.614822 90 V 0.810663 2.533619 91 V 0.828479 2.500892 92 V 0.841995 2.285390 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597231 96 V 0.884470 2.488886 97 V 0.885196 2.711235 98 V 0.887090 2.867996 99 V 0.898057 2.577371 100 V 0.913803 2.700587 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714832 104 V 1.007968 2.256235 105 V 1.014398 2.335472 106 V 1.022972 2.836241 107 V 1.027192 2.465808 108 V 1.092046 3.076253 109 V 1.099176 2.655332 110 V 1.114142 2.822327 111 V 1.149190 2.615961 112 V 1.151811 2.999929 113 V 1.189380 2.470830 114 V 1.204062 2.547920 115 V 1.251297 2.394834 116 V 1.264442 2.522738 117 V 1.367271 2.620180 118 V 1.370432 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655775 121 V 1.432168 2.569783 122 V 1.438606 2.643352 123 V 1.475733 2.604470 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847909 130 V 1.723417 2.955704 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908433 3.243746 138 V 1.935589 3.247649 139 V 1.958243 3.420385 140 V 1.976491 3.549541 141 V 1.978281 3.713131 142 V 1.981006 3.536754 143 V 2.000547 3.502645 144 V 2.019345 3.666136 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120258 3.689689 148 V 2.140782 3.517675 149 V 2.160262 3.640893 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680194 155 V 2.309524 3.817475 156 V 2.318515 3.601863 157 V 2.371179 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875186 160 V 2.448045 3.771085 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692961 4.304413 170 V 2.694418 4.369135 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394783 183 V 4.268109 10.249959 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340456 187 V 4.489378 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562950427D+02 Exact polarizability: 121.195 -0.002 96.577 6.400 -0.001 86.091 Approx polarizability: 204.024 -0.009 180.116 8.212 0.002 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.9547 -6.1598 -0.0010 -0.0007 -0.0006 2.3548 Low frequencies --- 12.7533 98.5146 123.2508 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5915871 5.1139862 9.0106434 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 -- -528.9546 98.5089 123.2464 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 4 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 5 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 6 1 -0.16 0.01 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 7 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 8 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 9 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 10 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 12 6 0.00 0.00 0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 13 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 14 1 -0.11 0.02 -0.11 0.07 -0.10 -0.02 0.05 0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 16 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 17 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 18 8 -0.03 0.02 -0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 19 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 20 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 21 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 22 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 23 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 135.1222 172.9583 199.8776 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 5 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 6 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 7 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 8 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 9 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 12 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 17 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 18 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 19 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 20 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 21 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 22 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 23 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 8 9 A A A Frequencies -- 244.3121 278.3905 369.6467 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 17 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 18 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 21 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 22 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 23 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 10 11 12 A A A Frequencies -- 507.8305 539.4905 592.9268 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.07 0.16 2 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 4 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 8 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 9 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 10 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 11 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 12 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 13 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 14 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 21 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 22 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 23 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.23 0.04 0.23 13 14 15 A A A Frequencies -- 595.6484 707.4186 745.6973 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 5 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 10 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 13 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 17 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 18 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 19 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 20 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 21 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 22 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 23 1 -0.20 0.00 0.15 -0.26 0.06 0.19 0.14 0.22 0.04 16 17 18 A A A Frequencies -- 782.9355 811.9936 834.9585 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 -0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 3 6 0.02 -0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 0.02 0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 5 1 -0.22 -0.09 0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 -0.22 0.09 0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 1 -0.06 -0.03 0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 8 1 -0.06 0.03 0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 9 6 0.03 0.03 -0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 10 1 -0.15 0.12 -0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 11 1 -0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 12 6 0.03 -0.03 -0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 13 1 -0.07 0.09 0.16 0.00 0.04 -0.10 0.03 -0.02 -0.05 14 1 -0.15 -0.12 -0.15 0.06 0.03 0.11 0.07 -0.02 0.15 15 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 17 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 18 8 -0.01 0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 19 8 -0.01 -0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 6 0.01 0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 21 1 -0.37 -0.21 0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 22 6 0.01 -0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 23 1 -0.36 0.21 0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 19 20 21 A A A Frequencies -- 840.1825 855.6425 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.01 0.01 0.04 -0.04 -0.02 0.03 2 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 0.04 -0.02 -0.03 3 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 0.04 -0.01 4 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 0.04 0.01 5 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 0.13 -0.01 -0.10 6 1 0.03 0.02 0.09 0.26 0.01 -0.14 -0.13 -0.01 0.10 7 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 -0.21 0.07 0.09 8 1 0.01 0.07 0.24 -0.14 0.03 0.18 0.21 0.07 -0.09 9 6 -0.11 0.14 -0.10 0.04 0.06 -0.08 -0.02 -0.01 -0.01 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 -0.03 0.00 11 1 0.08 0.41 -0.35 -0.13 -0.17 0.17 -0.01 -0.04 -0.05 12 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 0.02 -0.01 0.01 13 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 0.01 -0.04 0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 -0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.12 0.00 16 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.11 -0.11 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 0.11 0.11 20 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.17 -0.08 21 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 -0.35 -0.38 0.20 22 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.17 0.08 23 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 0.35 -0.38 -0.20 22 23 24 A A A Frequencies -- 924.8136 948.4794 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5509 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 5 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.24 -0.10 0.19 6 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.25 0.10 0.20 7 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 8 1 0.05 -0.11 -0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 9 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 18 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 19 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 20 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 21 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 22 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 23 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 25 26 27 A A A Frequencies -- 962.4823 1006.9278 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8716 19.5948 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 4 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 5 1 0.52 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 7 1 0.13 -0.11 0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 8 1 -0.14 -0.11 -0.01 0.23 0.01 -0.03 0.49 0.00 -0.33 9 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 10 1 -0.06 0.07 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 11 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 12 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 13 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 16 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 17 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 19 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 20 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 21 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 22 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 23 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0831 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1596 5.9490 97.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 4 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 5 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 6 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 7 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 8 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 10 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 11 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 15 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 16 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 17 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 18 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 19 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 20 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 21 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 22 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 23 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1095.2423 1111.4626 1158.0980 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 5 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 6 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 7 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 8 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 11 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 13 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 14 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 17 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 18 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 19 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 20 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 21 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 22 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 23 1 0.59 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1184.5131 1184.7508 1206.1417 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1210 0.0505 208.1151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 5 1 -0.17 0.37 -0.15 -0.17 0.37 -0.15 -0.10 0.23 -0.09 6 1 -0.18 -0.39 -0.16 0.16 0.35 0.14 -0.10 -0.23 -0.09 7 1 0.19 0.02 0.38 -0.29 -0.05 -0.44 0.10 0.00 0.18 8 1 0.17 -0.02 0.35 0.30 -0.05 0.47 0.10 0.00 0.18 9 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 10 1 0.02 0.03 0.05 -0.01 -0.10 -0.04 -0.07 -0.27 -0.20 11 1 -0.06 -0.28 -0.19 -0.01 -0.07 -0.04 0.02 0.01 0.02 12 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 13 1 -0.06 0.29 -0.19 0.01 -0.05 0.03 0.02 -0.01 0.02 14 1 0.02 -0.02 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 15 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 16 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 17 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 18 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 21 1 0.00 -0.03 0.05 0.00 -0.01 0.01 -0.31 0.31 -0.18 22 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 23 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 37 38 39 A A A Frequencies -- 1207.9848 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1264 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 5 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 7 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 8 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 11 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 18 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 19 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 21 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 22 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 23 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 40 41 42 A A A Frequencies -- 1307.2532 1318.6897 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 5 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 7 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 8 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 9 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.19 11 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 12 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 17 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 18 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 21 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 22 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 23 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4748 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0213 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 5 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 10 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 13 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 17 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 18 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 20 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 21 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 22 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 23 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 46 47 48 A A A Frequencies -- 1482.7938 1521.1311 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0690 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 2 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 5 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 6 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 11 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 12 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 17 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 21 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 22 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 23 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 49 50 51 A A A Frequencies -- 1559.5599 1583.0279 1601.6588 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1359 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 7 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 8 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 9 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 11 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 13 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 17 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 22 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.3649 3020.9962 3036.2979 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8186 72.4647 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2318 3069.1602 3087.4343 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3346 7.6702 35.9457 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 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 11 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 0.06 0.02 0.02 -0.62 -0.24 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 17 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4977 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8777 3307.6184 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.05 21 1 0.00 0.00 0.00 0.18 0.43 0.53 -0.18 -0.43 -0.53 22 6 0.00 0.00 0.00 0.02 -0.04 0.05 0.02 -0.04 0.05 23 1 0.00 0.00 0.00 -0.18 0.43 -0.53 -0.17 0.43 -0.52 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864141782.117251902.47290 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 -0.00004 Z -0.01598 0.00004 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431392D-73 -73.365128 -168.929450 Total V=0 0.691058D+16 15.839515 36.471831 Vib (Bot) 0.913344D-87 -87.039366 -200.415546 Vib (Bot) 1 0.208394D+01 0.318885 0.734259 Vib (Bot) 2 0.165686D+01 0.219285 0.504923 Vib (Bot) 3 0.150677D+01 0.178048 0.409972 Vib (Bot) 4 0.116404D+01 0.065967 0.151895 Vib (Bot) 5 0.997634D+00 -0.001029 -0.002369 Vib (Bot) 6 0.800995D+00 -0.096370 -0.221901 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146311D+03 2.165277 4.985734 Vib (V=0) 1 0.264308D+01 0.422110 0.971945 Vib (V=0) 2 0.223066D+01 0.348433 0.802297 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208419 0.479903 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006359 0.000012258 -0.000004811 2 6 0.000002750 -0.000010910 -0.000002686 3 6 0.000006887 -0.000010496 -0.000000649 4 6 0.000018066 0.000007615 -0.000003636 5 1 -0.000000087 0.000001034 -0.000000752 6 1 0.000000293 -0.000000706 -0.000001180 7 1 -0.000001030 0.000000084 -0.000004831 8 1 -0.000004125 -0.000000622 -0.000002943 9 6 -0.000007008 -0.000005529 0.000013719 10 1 0.000003562 0.000001438 0.000000997 11 1 0.000008404 -0.000005110 -0.000009626 12 6 -0.000006739 0.000006301 0.000010207 13 1 0.000010044 0.000005363 -0.000008647 14 1 0.000003357 -0.000001211 0.000001374 15 6 -0.000044934 0.000000487 -0.000039618 16 1 -0.000001111 0.000000609 -0.000003360 17 1 -0.000010223 -0.000000002 -0.000004118 18 8 0.000015980 0.000052274 0.000016538 19 8 0.000012576 -0.000051651 0.000017781 20 6 -0.000011044 -0.000031132 0.000017594 21 1 0.000004716 -0.000001937 -0.000003417 22 6 0.000005306 0.000029866 0.000012038 23 1 0.000000719 0.000001977 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052274 RMS 0.000014483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044300 RMS 0.000006110 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R11 D95 D97 D89 1 0.56547 0.56529 0.16958 -0.16957 -0.14497 D85 D92 D96 R26 D12 1 0.14494 0.11838 -0.11837 -0.11437 0.11053 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026800 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62031 0.00001 0.00000 -0.00002 -0.00002 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62036 0.00000 0.00000 -0.00006 -0.00006 2.62029 R5 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37530 -0.00001 0.00000 0.00059 0.00059 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86313 0.00000 0.00000 0.00003 0.00003 2.86316 R11 4.37598 -0.00001 0.00000 -0.00008 -0.00008 4.37591 R12 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R15 4.44351 0.00000 0.00000 -0.00235 -0.00235 4.44116 R16 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R17 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R18 4.44354 -0.00001 0.00000 -0.00239 -0.00239 4.44115 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69198 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R22 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R23 2.63220 -0.00001 0.00000 0.00001 0.00001 2.63220 R24 2.63227 -0.00002 0.00000 -0.00007 -0.00007 2.63220 R25 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R26 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R27 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 A1 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A7 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A8 2.09864 0.00000 0.00000 0.00013 0.00013 2.09878 A9 1.72744 0.00000 0.00000 -0.00010 -0.00010 1.72734 A10 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A11 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A12 1.63597 0.00000 0.00000 -0.00019 -0.00019 1.63579 A13 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08081 A14 2.09872 0.00000 0.00000 0.00006 0.00006 2.09878 A15 1.72730 0.00000 0.00000 0.00003 0.00003 1.72733 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A18 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63578 A19 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A20 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A23 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A24 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A25 2.15587 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A26 1.96753 0.00000 0.00000 -0.00002 -0.00001 1.96752 A27 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A28 1.87939 0.00000 0.00000 0.00008 0.00008 1.87947 A29 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A30 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A32 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A35 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91791 0.00000 0.00000 -0.00003 -0.00003 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A40 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A41 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 A42 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A43 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A44 1.86554 0.00001 0.00000 0.00004 0.00004 1.86557 A45 1.54406 0.00000 0.00000 0.00008 0.00008 1.54413 A46 1.86424 0.00000 0.00000 0.00006 0.00006 1.86429 A47 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A48 1.90237 -0.00001 0.00000 -0.00009 -0.00009 1.90228 A49 2.21851 0.00000 0.00000 0.00003 0.00003 2.21853 A50 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A51 1.86439 0.00000 0.00000 -0.00009 -0.00009 1.86430 A52 1.54428 0.00000 0.00000 -0.00014 -0.00014 1.54414 A53 1.90229 -0.00001 0.00000 -0.00001 -0.00001 1.90228 A54 1.99449 0.00000 0.00000 0.00003 0.00003 1.99452 A55 2.21839 0.00000 0.00000 0.00014 0.00014 2.21853 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90002 D3 -2.89999 0.00000 0.00000 -0.00003 -0.00003 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99626 0.00000 0.00000 -0.00004 -0.00004 -2.99629 D6 0.60099 0.00000 0.00000 -0.00006 -0.00006 0.60092 D7 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D8 -0.09743 0.00000 0.00000 -0.00010 -0.00010 -0.09753 D9 -2.78337 0.00000 0.00000 -0.00013 -0.00013 -2.78350 D10 1.76005 0.00000 0.00000 -0.00012 -0.00012 1.75993 D11 2.99637 0.00000 0.00000 -0.00008 -0.00008 2.99630 D12 -0.60120 0.00000 0.00000 0.00027 0.00027 -0.60093 D13 1.13881 0.00000 0.00000 0.00002 0.00002 1.13883 D14 0.09764 0.00000 0.00000 -0.00011 -0.00011 0.09754 D15 2.78326 0.00000 0.00000 0.00024 0.00024 2.78350 D16 -1.75992 0.00000 0.00000 0.00000 0.00000 -1.75993 D17 0.56952 0.00000 0.00000 -0.00031 -0.00031 0.56921 D18 2.75040 0.00000 0.00000 -0.00036 -0.00036 2.75004 D19 -1.53561 0.00000 0.00000 -0.00036 -0.00036 -1.53597 D20 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D21 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D22 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D23 -1.22208 0.00000 0.00000 -0.00010 -0.00010 -1.22219 D24 0.95879 0.00000 0.00000 -0.00015 -0.00015 0.95864 D25 2.95597 0.00000 0.00000 -0.00015 -0.00015 2.95582 D26 -3.02087 0.00001 0.00000 0.00006 0.00006 -3.02080 D27 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D28 1.25614 0.00000 0.00000 0.00008 0.00008 1.25621 D29 1.13501 0.00001 0.00000 0.00014 0.00014 1.13514 D30 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D31 -0.87118 0.00000 0.00000 0.00015 0.00015 -0.87103 D32 -0.90169 0.00001 0.00000 0.00014 0.00014 -0.90154 D33 1.13266 0.00000 0.00000 0.00008 0.00008 1.13274 D34 -2.90787 0.00000 0.00000 0.00016 0.00016 -2.90771 D35 1.53592 0.00000 0.00000 0.00006 0.00006 1.53598 D36 -2.75009 0.00000 0.00000 0.00006 0.00006 -2.75003 D37 -0.56922 0.00000 0.00000 0.00002 0.00002 -0.56920 D38 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D39 0.83112 0.00000 0.00000 0.00005 0.00005 0.83118 D40 3.01200 0.00000 0.00000 0.00001 0.00001 3.01200 D41 -2.95590 0.00000 0.00000 0.00009 0.00009 -2.95581 D42 -0.95873 0.00000 0.00000 0.00009 0.00009 -0.95864 D43 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D44 3.02083 -0.00001 0.00000 -0.00003 -0.00003 3.02080 D45 -1.25617 0.00000 0.00000 -0.00004 -0.00004 -1.25622 D46 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D47 -1.13506 -0.00001 0.00000 -0.00008 -0.00008 -1.13514 D48 0.87112 0.00000 0.00000 -0.00010 -0.00010 0.87102 D49 3.11378 0.00000 0.00000 -0.00003 -0.00003 3.11376 D50 0.90163 -0.00001 0.00000 -0.00009 -0.00009 0.90154 D51 2.90781 0.00000 0.00000 -0.00010 -0.00010 2.90771 D52 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D53 1.77084 0.00000 0.00000 0.00041 0.00041 1.77124 D54 -2.49266 0.00000 0.00000 0.00043 0.00043 -2.49223 D55 -0.42078 0.00000 0.00000 0.00047 0.00047 -0.42031 D56 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D57 -2.16028 0.00001 0.00000 0.00029 0.00029 -2.16000 D58 2.08893 0.00000 0.00000 0.00025 0.00025 2.08918 D59 -2.08928 0.00000 0.00000 0.00009 0.00009 -2.08919 D60 2.03378 0.00000 0.00000 0.00023 0.00023 2.03401 D61 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D62 2.15995 -0.00001 0.00000 0.00003 0.00003 2.15999 D63 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D64 -2.03414 0.00000 0.00000 0.00012 0.00012 -2.03402 D65 0.45493 0.00000 0.00000 -0.00051 -0.00051 0.45443 D66 -1.26690 0.00000 0.00000 -0.00087 -0.00087 -1.26777 D67 -1.77059 0.00000 0.00000 -0.00064 -0.00064 -1.77124 D68 0.42104 0.00000 0.00000 -0.00072 -0.00072 0.42032 D69 2.49292 0.00000 0.00000 -0.00068 -0.00068 2.49224 D70 -0.45505 0.00000 0.00000 0.00062 0.00062 -0.45443 D71 1.26673 0.00000 0.00000 0.00104 0.00104 1.26777 D72 -2.59493 0.00000 0.00000 0.00040 0.00040 -2.59452 D73 2.59496 0.00000 0.00000 -0.00043 -0.00043 2.59452 D74 -0.48275 0.00000 0.00000 0.00043 0.00043 -0.48232 D75 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D76 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D77 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D78 -2.24018 0.00000 0.00000 -0.00073 -0.00073 -2.24092 D79 1.92796 0.00000 0.00000 -0.00076 -0.00076 1.92720 D80 -0.15766 0.00000 0.00000 -0.00073 -0.00073 -0.15839 D81 2.24023 0.00000 0.00000 0.00069 0.00069 2.24092 D82 -1.92789 0.00000 0.00000 0.00069 0.00069 -1.92720 D83 0.15772 0.00000 0.00000 0.00067 0.00067 0.15839 D84 -1.91047 0.00000 0.00000 0.00047 0.00047 -1.91000 D85 2.69542 -0.00001 0.00000 0.00037 0.00037 2.69580 D86 0.09842 0.00000 0.00000 0.00051 0.00051 0.09893 D87 1.91048 0.00000 0.00000 -0.00048 -0.00048 1.91001 D88 -0.09857 0.00000 0.00000 -0.00036 -0.00036 -0.09893 D89 -2.69516 0.00000 0.00000 -0.00063 -0.00063 -2.69579 D90 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D91 2.00982 0.00000 0.00000 -0.00006 -0.00006 2.00976 D92 -1.76599 0.00000 0.00000 0.00020 0.00020 -1.76579 D93 -2.00972 -0.00001 0.00000 -0.00003 -0.00003 -2.00976 D94 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D95 2.50747 0.00000 0.00000 0.00017 0.00017 2.50764 D96 1.76563 0.00000 0.00000 0.00016 0.00016 1.76578 D97 -2.50774 0.00000 0.00000 0.00010 0.00010 -2.50765 D98 -0.00037 0.00000 0.00000 0.00036 0.00036 -0.00001 Item Value Threshold Converged? 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42,-0.00000531,-0.00002987,-0.00001204,-0.00000072,-0.00000198,-0.0000 0003|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 16:06:49 2017.