Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.c hk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34056 2.05882 0. C 0.24119 1.5285 1.45377 C 1.56879 1.42747 -0.62963 C 0.24128 -0.01566 1.45375 C 1.5688 0.08544 -0.62966 C 0.34058 -0.54595 -0.00003 C -0.87014 1.53519 -0.82117 C -0.87013 -0.02233 -0.82118 O -2.12788 -0.4013 -0.22201 O -2.1279 1.91414 -0.22202 C -2.74699 0.75641 0.36618 H 2.34912 -0.55191 -1.01351 H 2.34911 2.06485 -1.01346 H 0.36614 -1.65271 -0.01114 H 0.3661 3.16559 -0.01109 H -0.90814 1.98749 -1.83061 H -0.90813 -0.47462 -1.83062 H -2.57079 0.75642 1.45105 H -3.80209 0.7564 0.05726 H 1.08801 -0.40277 2.04632 H -0.67733 -0.41044 1.92377 H 1.08779 1.91572 2.04645 H -0.67754 1.92316 1.92367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,3) 1.5178 estimate D2E/DX2 ! ! R3 R(1,7) 1.5538 estimate D2E/DX2 ! ! R4 R(1,15) 1.1071 estimate D2E/DX2 ! ! R5 R(2,4) 1.5442 estimate D2E/DX2 ! ! R6 R(2,22) 1.1036 estimate D2E/DX2 ! ! R7 R(2,23) 1.1048 estimate D2E/DX2 ! ! R8 R(3,5) 1.342 estimate D2E/DX2 ! ! R9 R(3,13) 1.0782 estimate D2E/DX2 ! ! R10 R(4,6) 1.5507 estimate D2E/DX2 ! ! R11 R(4,20) 1.1036 estimate D2E/DX2 ! ! R12 R(4,21) 1.1048 estimate D2E/DX2 ! ! R13 R(5,6) 1.5178 estimate D2E/DX2 ! ! R14 R(5,12) 1.0782 estimate D2E/DX2 ! ! R15 R(6,8) 1.5538 estimate D2E/DX2 ! ! R16 R(6,14) 1.1071 estimate D2E/DX2 ! ! R17 R(7,8) 1.5575 estimate D2E/DX2 ! ! R18 R(7,10) 1.4438 estimate D2E/DX2 ! ! R19 R(7,16) 1.1068 estimate D2E/DX2 ! ! R20 R(8,9) 1.4438 estimate D2E/DX2 ! ! R21 R(8,17) 1.1068 estimate D2E/DX2 ! ! R22 R(9,11) 1.4386 estimate D2E/DX2 ! ! R23 R(10,11) 1.4386 estimate D2E/DX2 ! ! R24 R(11,18) 1.0991 estimate D2E/DX2 ! ! R25 R(11,19) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.3684 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2858 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.656 estimate D2E/DX2 ! ! A4 A(3,1,7) 105.7312 estimate D2E/DX2 ! ! A5 A(3,1,15) 113.1428 estimate D2E/DX2 ! ! A6 A(7,1,15) 110.4614 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.998 estimate D2E/DX2 ! ! A8 A(1,2,22) 109.5318 estimate D2E/DX2 ! ! A9 A(1,2,23) 109.2608 estimate D2E/DX2 ! ! A10 A(4,2,22) 110.5377 estimate D2E/DX2 ! ! A11 A(4,2,23) 110.9326 estimate D2E/DX2 ! ! A12 A(22,2,23) 106.5086 estimate D2E/DX2 ! ! A13 A(1,3,5) 114.5817 estimate D2E/DX2 ! ! A14 A(1,3,13) 119.1731 estimate D2E/DX2 ! ! A15 A(5,3,13) 126.2386 estimate D2E/DX2 ! ! A16 A(2,4,6) 109.9981 estimate D2E/DX2 ! ! A17 A(2,4,20) 110.537 estimate D2E/DX2 ! ! A18 A(2,4,21) 110.933 estimate D2E/DX2 ! ! A19 A(6,4,20) 109.5298 estimate D2E/DX2 ! ! A20 A(6,4,21) 109.2627 estimate D2E/DX2 ! ! A21 A(20,4,21) 106.5088 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.5814 estimate D2E/DX2 ! ! A23 A(3,5,12) 126.2388 estimate D2E/DX2 ! ! A24 A(6,5,12) 119.1732 estimate D2E/DX2 ! ! A25 A(4,6,5) 107.3665 estimate D2E/DX2 ! ! A26 A(4,6,8) 109.2878 estimate D2E/DX2 ! ! A27 A(4,6,14) 110.6559 estimate D2E/DX2 ! ! A28 A(5,6,8) 105.7313 estimate D2E/DX2 ! ! A29 A(5,6,14) 113.143 estimate D2E/DX2 ! ! A30 A(8,6,14) 110.4612 estimate D2E/DX2 ! ! A31 A(1,7,8) 109.6939 estimate D2E/DX2 ! ! A32 A(1,7,10) 111.7783 estimate D2E/DX2 ! ! A33 A(1,7,16) 111.7794 estimate D2E/DX2 ! ! A34 A(8,7,10) 105.217 estimate D2E/DX2 ! ! A35 A(8,7,16) 114.1206 estimate D2E/DX2 ! ! A36 A(10,7,16) 103.9645 estimate D2E/DX2 ! ! A37 A(6,8,7) 109.6942 estimate D2E/DX2 ! ! A38 A(6,8,9) 111.7783 estimate D2E/DX2 ! ! A39 A(6,8,17) 111.7791 estimate D2E/DX2 ! ! A40 A(7,8,9) 105.2172 estimate D2E/DX2 ! ! A41 A(7,8,17) 114.1203 estimate D2E/DX2 ! ! A42 A(9,8,17) 103.9644 estimate D2E/DX2 ! ! A43 A(8,9,11) 109.4715 estimate D2E/DX2 ! ! A44 A(7,10,11) 109.4716 estimate D2E/DX2 ! ! A45 A(9,11,10) 107.1733 estimate D2E/DX2 ! ! A46 A(9,11,18) 109.5474 estimate D2E/DX2 ! ! A47 A(9,11,19) 107.3449 estimate D2E/DX2 ! ! A48 A(10,11,18) 109.5474 estimate D2E/DX2 ! ! A49 A(10,11,19) 107.3448 estimate D2E/DX2 ! ! A50 A(18,11,19) 115.5442 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -54.7111 estimate D2E/DX2 ! ! D2 D(3,1,2,22) 66.9726 estimate D2E/DX2 ! ! D3 D(3,1,2,23) -176.71 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 59.5196 estimate D2E/DX2 ! ! D5 D(7,1,2,22) -178.7967 estimate D2E/DX2 ! ! D6 D(7,1,2,23) -62.4793 estimate D2E/DX2 ! ! D7 D(15,1,2,4) -178.6289 estimate D2E/DX2 ! ! D8 D(15,1,2,22) -56.9452 estimate D2E/DX2 ! ! D9 D(15,1,2,23) 59.3722 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 57.513 estimate D2E/DX2 ! ! D11 D(2,1,3,13) -121.6115 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -59.0785 estimate D2E/DX2 ! ! D13 D(7,1,3,13) 121.797 estimate D2E/DX2 ! ! D14 D(15,1,3,5) 179.9004 estimate D2E/DX2 ! ! D15 D(15,1,3,13) 0.7758 estimate D2E/DX2 ! ! D16 D(2,1,7,8) -59.3305 estimate D2E/DX2 ! ! D17 D(2,1,7,10) 56.9787 estimate D2E/DX2 ! ! D18 D(2,1,7,16) 173.0493 estimate D2E/DX2 ! ! D19 D(3,1,7,8) 55.9552 estimate D2E/DX2 ! ! D20 D(3,1,7,10) 172.2644 estimate D2E/DX2 ! ! D21 D(3,1,7,16) -71.6651 estimate D2E/DX2 ! ! D22 D(15,1,7,8) 178.7009 estimate D2E/DX2 ! ! D23 D(15,1,7,10) -64.99 estimate D2E/DX2 ! ! D24 D(15,1,7,16) 51.0806 estimate D2E/DX2 ! ! D25 D(1,2,4,6) -0.005 estimate D2E/DX2 ! ! D26 D(1,2,4,20) 121.0746 estimate D2E/DX2 ! ! D27 D(1,2,4,21) -121.0084 estimate D2E/DX2 ! ! D28 D(22,2,4,6) -121.0874 estimate D2E/DX2 ! ! D29 D(22,2,4,20) -0.0078 estimate D2E/DX2 ! ! D30 D(22,2,4,21) 117.9092 estimate D2E/DX2 ! ! D31 D(23,2,4,6) 120.9956 estimate D2E/DX2 ! ! D32 D(23,2,4,20) -117.9247 estimate D2E/DX2 ! ! D33 D(23,2,4,21) -0.0077 estimate D2E/DX2 ! ! D34 D(1,3,5,6) -0.0009 estimate D2E/DX2 ! ! D35 D(1,3,5,12) -179.0523 estimate D2E/DX2 ! ! D36 D(13,3,5,6) 179.0514 estimate D2E/DX2 ! ! D37 D(13,3,5,12) -0.0001 estimate D2E/DX2 ! ! D38 D(2,4,6,5) 54.7184 estimate D2E/DX2 ! ! D39 D(2,4,6,8) -59.5123 estimate D2E/DX2 ! ! D40 D(2,4,6,14) 178.6352 estimate D2E/DX2 ! ! D41 D(20,4,6,5) -66.9633 estimate D2E/DX2 ! ! D42 D(20,4,6,8) 178.8059 estimate D2E/DX2 ! ! D43 D(20,4,6,14) 56.9535 estimate D2E/DX2 ! ! D44 D(21,4,6,5) 176.7191 estimate D2E/DX2 ! ! D45 D(21,4,6,8) 62.4883 estimate D2E/DX2 ! ! D46 D(21,4,6,14) -59.3642 estimate D2E/DX2 ! ! D47 D(3,5,6,4) -57.5134 estimate D2E/DX2 ! ! D48 D(3,5,6,8) 59.0795 estimate D2E/DX2 ! ! D49 D(3,5,6,14) -179.8994 estimate D2E/DX2 ! ! D50 D(12,5,6,4) 121.6104 estimate D2E/DX2 ! ! D51 D(12,5,6,8) -121.7967 estimate D2E/DX2 ! ! D52 D(12,5,6,14) -0.7756 estimate D2E/DX2 ! ! D53 D(4,6,8,7) 59.3301 estimate D2E/DX2 ! ! D54 D(4,6,8,9) -56.9796 estimate D2E/DX2 ! ! D55 D(4,6,8,17) -173.0499 estimate D2E/DX2 ! ! D56 D(5,6,8,7) -55.9543 estimate D2E/DX2 ! ! D57 D(5,6,8,9) -172.264 estimate D2E/DX2 ! ! D58 D(5,6,8,17) 71.6657 estimate D2E/DX2 ! ! D59 D(14,6,8,7) -178.7002 estimate D2E/DX2 ! ! D60 D(14,6,8,9) 64.9902 estimate D2E/DX2 ! ! D61 D(14,6,8,17) -51.0802 estimate D2E/DX2 ! ! D62 D(1,7,8,6) -0.0008 estimate D2E/DX2 ! ! D63 D(1,7,8,9) 120.3805 estimate D2E/DX2 ! ! D64 D(1,7,8,17) -126.3032 estimate D2E/DX2 ! ! D65 D(10,7,8,6) -120.3817 estimate D2E/DX2 ! ! D66 D(10,7,8,9) -0.0004 estimate D2E/DX2 ! ! D67 D(10,7,8,17) 113.3159 estimate D2E/DX2 ! ! D68 D(16,7,8,6) 126.3019 estimate D2E/DX2 ! ! D69 D(16,7,8,9) -113.3168 estimate D2E/DX2 ! ! D70 D(16,7,8,17) -0.0005 estimate D2E/DX2 ! ! D71 D(1,7,10,11) -107.7397 estimate D2E/DX2 ! ! D72 D(8,7,10,11) 11.2571 estimate D2E/DX2 ! ! D73 D(16,7,10,11) 131.5251 estimate D2E/DX2 ! ! D74 D(6,8,9,11) 107.7409 estimate D2E/DX2 ! ! D75 D(7,8,9,11) -11.2564 estimate D2E/DX2 ! ! D76 D(17,8,9,11) -131.5242 estimate D2E/DX2 ! ! D77 D(8,9,11,10) 18.5005 estimate D2E/DX2 ! ! D78 D(8,9,11,18) -100.2727 estimate D2E/DX2 ! ! D79 D(8,9,11,19) 133.5512 estimate D2E/DX2 ! ! D80 D(7,10,11,9) -18.5009 estimate D2E/DX2 ! ! D81 D(7,10,11,18) 100.2724 estimate D2E/DX2 ! ! D82 D(7,10,11,19) -133.5515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340557 2.058824 0.000000 2 6 0 0.241185 1.528501 1.453765 3 6 0 1.568793 1.427470 -0.629630 4 6 0 0.241275 -0.015658 1.453754 5 6 0 1.568803 0.085439 -0.629655 6 6 0 0.340581 -0.545951 -0.000027 7 6 0 -0.870144 1.535192 -0.821171 8 6 0 -0.870133 -0.022326 -0.821175 9 8 0 -2.127878 -0.401302 -0.222012 10 8 0 -2.127900 1.914142 -0.222015 11 6 0 -2.746988 0.756414 0.366177 12 1 0 2.349122 -0.551915 -1.013511 13 1 0 2.349105 2.064846 -1.013462 14 1 0 0.366135 -1.652714 -0.011135 15 1 0 0.366096 3.165587 -0.011086 16 1 0 -0.908138 1.987495 -1.830613 17 1 0 -0.908129 -0.474621 -1.830622 18 1 0 -2.570795 0.756417 1.451054 19 1 0 -3.802090 0.756404 0.057255 20 1 0 1.088012 -0.402774 2.046322 21 1 0 -0.677331 -0.410436 1.923773 22 1 0 1.087789 1.915717 2.046449 23 1 0 -0.677536 1.923160 1.923669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550661 0.000000 3 C 1.517763 2.472506 0.000000 4 C 2.535099 1.544158 2.861015 0.000000 5 C 2.408174 2.861055 1.342031 2.472477 0.000000 6 C 2.604774 2.535101 2.408172 1.550662 1.517766 7 C 1.553805 2.531883 2.448817 2.969119 2.843752 8 C 2.543871 2.969081 2.843757 2.531911 2.448816 9 O 3.492088 3.484942 4.144386 2.927422 3.750805 10 O 2.482640 2.927374 3.750805 3.485013 4.144386 11 C 3.370948 3.272330 4.479722 3.272405 4.479726 12 H 3.446374 3.854734 2.161999 3.289071 1.078175 13 H 2.249757 3.289103 1.078175 3.854685 2.161997 14 H 3.711642 3.504521 3.363993 2.200328 2.202306 15 H 1.107113 2.200328 2.202300 3.504518 3.363992 16 H 2.217086 3.509809 2.809124 4.015076 3.345946 17 H 3.365818 4.015048 3.345963 3.509829 2.809124 18 H 3.503968 2.916051 4.681426 2.916135 4.681435 19 H 4.342937 4.346774 5.456054 4.346848 5.456055 20 H 3.287185 2.190447 3.277447 1.103612 2.762311 21 H 3.291540 2.196372 3.865596 1.104810 3.436714 22 H 2.183298 1.103607 2.762453 2.190452 3.277625 23 H 2.180693 1.104814 3.436719 2.196371 3.865582 6 7 8 9 10 6 C 0.000000 7 C 2.543872 0.000000 8 C 1.553800 1.557517 0.000000 9 O 2.482638 2.385559 1.443794 0.000000 10 O 3.492095 1.443794 2.385555 2.315443 0.000000 11 C 3.370955 2.353473 2.353471 1.438599 1.438601 12 H 2.249761 3.841442 3.268189 4.548921 5.172197 13 H 3.446371 3.268191 3.841452 5.172200 4.548920 14 H 1.107114 3.513870 2.200611 2.798321 4.357423 15 H 3.711641 2.200617 3.513871 4.357417 2.798325 16 H 3.365812 1.106795 2.249397 3.127572 2.020096 17 H 2.217080 2.249395 1.106796 2.020096 3.127562 18 H 3.503984 2.943078 2.943079 2.082219 2.082221 19 H 4.342940 3.158235 3.158232 2.054570 2.054571 20 H 2.183277 3.976506 3.493081 3.935389 4.566786 21 H 2.180714 3.370068 2.778946 2.590089 3.480261 22 H 3.287277 3.493071 3.976523 4.566728 3.935300 23 H 3.291454 2.778806 3.369892 3.480023 2.589903 11 12 13 14 15 11 C 0.000000 12 H 5.439264 0.000000 13 H 5.439261 2.616760 0.000000 14 H 3.954465 2.479668 4.330944 0.000000 15 H 3.954457 4.330942 2.479660 4.818300 0.000000 16 H 3.118143 4.210225 3.359070 4.264433 2.514409 17 H 3.118136 3.359067 4.210251 2.514396 4.264442 18 H 1.099091 5.656094 5.656080 4.070315 4.070293 19 H 1.099397 6.379314 6.379315 4.814833 4.814832 20 H 4.344402 3.312887 4.128169 2.513282 4.181780 21 H 2.840972 4.219843 4.890162 2.525063 4.197660 22 H 4.344285 4.128380 3.313037 4.181881 2.513258 23 H 2.840723 4.890161 4.219878 4.197569 2.525088 16 17 18 19 20 16 H 0.000000 17 H 2.462115 0.000000 18 H 3.879345 3.879344 0.000000 19 H 3.668050 3.668039 1.859775 0.000000 20 H 4.972788 4.361242 3.883933 5.404921 0.000000 21 H 4.460802 3.762030 2.273810 3.822240 1.769608 22 H 4.361248 4.972834 3.883775 5.404796 2.318490 23 H 3.761908 4.460630 2.273562 3.821997 2.922699 21 22 23 21 H 0.000000 22 H 2.922615 0.000000 23 H 2.333595 1.769605 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793001 1.302393 -0.029489 2 6 0 0.693629 0.772070 1.424276 3 6 0 2.021237 0.671039 -0.659119 4 6 0 0.693719 -0.772088 1.424265 5 6 0 2.021247 -0.670992 -0.659144 6 6 0 0.793025 -1.302381 -0.029516 7 6 0 -0.417700 0.778761 -0.850660 8 6 0 -0.417689 -0.778756 -0.850664 9 8 0 -1.675434 -1.157732 -0.251501 10 8 0 -1.675456 1.157711 -0.251504 11 6 0 -2.294544 -0.000017 0.336688 12 1 0 2.801566 -1.308345 -1.043000 13 1 0 2.801549 1.308415 -1.042951 14 1 0 0.818579 -2.409144 -0.040624 15 1 0 0.818540 2.409156 -0.040575 16 1 0 -0.455694 1.231064 -1.860102 17 1 0 -0.455685 -1.231051 -1.860111 18 1 0 -2.118351 -0.000014 1.421565 19 1 0 -3.349646 -0.000027 0.027766 20 1 0 1.540456 -1.159204 2.016833 21 1 0 -0.224887 -1.166866 1.894284 22 1 0 1.540233 1.159286 2.016960 23 1 0 -0.225092 1.166729 1.894180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948383 1.1848556 1.0821589 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1337097131 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= 225 RedAO= T EigKep= 6.75D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.596902188 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14810 -19.14809 -10.27810 -10.24110 -10.24092 Alpha occ. eigenvalues -- -10.19426 -10.19423 -10.18580 -10.18497 -10.18431 Alpha occ. eigenvalues -- -10.18412 -1.06673 -0.98032 -0.86185 -0.74924 Alpha occ. eigenvalues -- -0.74824 -0.74047 -0.63794 -0.61409 -0.59063 Alpha occ. eigenvalues -- -0.58646 -0.52455 -0.50751 -0.49448 -0.47906 Alpha occ. eigenvalues -- -0.44769 -0.43033 -0.42868 -0.40621 -0.40311 Alpha occ. eigenvalues -- -0.39674 -0.38463 -0.37274 -0.35283 -0.32929 Alpha occ. eigenvalues -- -0.32185 -0.30230 -0.30170 -0.26101 -0.25993 Alpha occ. eigenvalues -- -0.23722 Alpha virt. eigenvalues -- 0.01085 0.07710 0.09575 0.10947 0.12199 Alpha virt. eigenvalues -- 0.13030 0.13802 0.14125 0.15483 0.17045 Alpha virt. eigenvalues -- 0.17075 0.17126 0.19742 0.20067 0.20948 Alpha virt. eigenvalues -- 0.21190 0.22390 0.22541 0.24065 0.24326 Alpha virt. eigenvalues -- 0.25185 0.27805 0.31282 0.34289 0.39380 Alpha virt. eigenvalues -- 0.41998 0.48163 0.49688 0.50898 0.52763 Alpha virt. eigenvalues -- 0.54662 0.55014 0.56060 0.59178 0.59552 Alpha virt. eigenvalues -- 0.59911 0.61859 0.63613 0.63781 0.65572 Alpha virt. eigenvalues -- 0.67063 0.67486 0.70403 0.70736 0.76117 Alpha virt. eigenvalues -- 0.78271 0.79387 0.79582 0.81253 0.81332 Alpha virt. eigenvalues -- 0.82135 0.83042 0.83464 0.84296 0.84309 Alpha virt. eigenvalues -- 0.86543 0.87993 0.89720 0.90149 0.91594 Alpha virt. eigenvalues -- 0.91613 0.92426 0.94616 1.01751 1.02608 Alpha virt. eigenvalues -- 1.06576 1.08099 1.09369 1.13782 1.14249 Alpha virt. eigenvalues -- 1.18337 1.21387 1.23774 1.28725 1.29198 Alpha virt. eigenvalues -- 1.34983 1.37417 1.42502 1.43356 1.50369 Alpha virt. eigenvalues -- 1.52187 1.53341 1.57029 1.57613 1.62483 Alpha virt. eigenvalues -- 1.65386 1.67199 1.69501 1.70843 1.71056 Alpha virt. eigenvalues -- 1.73467 1.76512 1.78887 1.79508 1.83967 Alpha virt. eigenvalues -- 1.86558 1.87919 1.89243 1.92586 1.93331 Alpha virt. eigenvalues -- 1.94245 1.94524 1.95828 1.96953 1.98120 Alpha virt. eigenvalues -- 1.99837 2.00055 2.00811 2.02943 2.03234 Alpha virt. eigenvalues -- 2.08133 2.10419 2.11597 2.13057 2.14245 Alpha virt. eigenvalues -- 2.20456 2.23172 2.24790 2.27915 2.29234 Alpha virt. eigenvalues -- 2.29351 2.32081 2.34878 2.35460 2.38416 Alpha virt. eigenvalues -- 2.39875 2.40446 2.44508 2.44807 2.47012 Alpha virt. eigenvalues -- 2.48807 2.49150 2.52359 2.53775 2.55731 Alpha virt. eigenvalues -- 2.56493 2.59025 2.59590 2.59980 2.62577 Alpha virt. eigenvalues -- 2.63337 2.68504 2.69447 2.70593 2.74627 Alpha virt. eigenvalues -- 2.75156 2.76290 2.76472 2.80731 2.81800 Alpha virt. eigenvalues -- 2.82037 2.83744 2.86508 2.89672 2.90849 Alpha virt. eigenvalues -- 2.93287 2.95676 2.98661 3.01105 3.14198 Alpha virt. eigenvalues -- 3.18053 3.24320 3.27481 3.29033 3.32910 Alpha virt. eigenvalues -- 3.33531 3.38928 3.39167 3.41038 3.43676 Alpha virt. eigenvalues -- 3.43824 3.54858 3.70306 4.04486 4.26780 Alpha virt. eigenvalues -- 4.31622 4.39929 4.41482 4.58549 4.64814 Alpha virt. eigenvalues -- 4.69138 4.75872 4.84932 5.19687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036161 0.345076 0.342205 -0.041360 -0.052235 0.007288 2 C 0.345076 4.981701 -0.029926 0.358551 -0.033152 -0.041359 3 C 0.342205 -0.029926 4.938180 -0.033151 0.645200 -0.052238 4 C -0.041360 0.358551 -0.033151 4.981694 -0.029927 0.345077 5 C -0.052235 -0.033152 0.645200 -0.029927 4.938188 0.342202 6 C 0.007288 -0.041359 -0.052238 0.345077 0.342202 5.036166 7 C 0.340951 -0.025691 -0.037078 -0.023820 -0.016904 -0.047976 8 C -0.047977 -0.023821 -0.016904 -0.025690 -0.037076 0.340949 9 O -0.000983 0.001000 0.000874 -0.002851 0.002628 -0.046132 10 O -0.046131 -0.002855 0.002629 0.001000 0.000874 -0.000982 11 C 0.000551 0.000703 -0.000113 0.000703 -0.000113 0.000551 12 H 0.005204 -0.000116 -0.045994 0.003432 0.378320 -0.042805 13 H -0.042806 0.003432 0.378321 -0.000116 -0.045995 0.005204 14 H -0.000152 0.005203 0.006772 -0.039429 -0.033443 0.379565 15 H 0.379565 -0.039429 -0.033443 0.005203 0.006772 -0.000152 16 H -0.056380 0.005425 0.001536 0.000078 0.001232 0.003021 17 H 0.003021 0.000078 0.001232 0.005425 0.001536 -0.056380 18 H 0.002540 -0.001136 -0.000117 -0.001136 -0.000117 0.002540 19 H -0.000377 0.000125 0.000015 0.000125 0.000015 -0.000377 20 H 0.001705 -0.031402 0.001953 0.376495 -0.004943 -0.029700 21 H 0.001433 -0.034034 0.001027 0.369589 0.005056 -0.032567 22 H -0.029696 0.376496 -0.004942 -0.031402 0.001953 0.001706 23 H -0.032572 0.369589 0.005056 -0.034037 0.001027 0.001432 7 8 9 10 11 12 1 C 0.340951 -0.047977 -0.000983 -0.046131 0.000551 0.005204 2 C -0.025691 -0.023821 0.001000 -0.002855 0.000703 -0.000116 3 C -0.037078 -0.016904 0.000874 0.002629 -0.000113 -0.045994 4 C -0.023820 -0.025690 -0.002851 0.001000 0.000703 0.003432 5 C -0.016904 -0.037076 0.002628 0.000874 -0.000113 0.378320 6 C -0.047976 0.340949 -0.046132 -0.000982 0.000551 -0.042805 7 C 4.857270 0.323936 -0.030113 0.212126 -0.051700 0.000020 8 C 0.323936 4.857264 0.212127 -0.030114 -0.051701 0.002386 9 O -0.030113 0.212127 8.306173 -0.046124 0.253884 -0.000062 10 O 0.212126 -0.030114 -0.046124 8.306172 0.253884 0.000004 11 C -0.051700 -0.051701 0.253884 0.253884 4.539195 0.000000 12 H 0.000020 0.002386 -0.000062 0.000004 0.000000 0.626035 13 H 0.002386 0.000020 0.000004 -0.000062 0.000000 -0.006456 14 H 0.005248 -0.035463 0.000816 -0.000071 -0.000342 -0.006904 15 H -0.035463 0.005248 -0.000071 0.000816 -0.000342 -0.000119 16 H 0.384696 -0.034180 0.002523 -0.043704 0.005598 0.000007 17 H -0.034180 0.384696 -0.043704 0.002523 0.005598 0.000294 18 H 0.002274 0.002274 -0.052548 -0.052550 0.358664 0.000001 19 H 0.002612 0.002612 -0.034066 -0.034065 0.381528 0.000000 20 H 0.000225 0.004305 0.000178 -0.000016 0.000012 0.000615 21 H 0.002818 -0.010725 0.010478 -0.000409 -0.001258 -0.000217 22 H 0.004305 0.000225 -0.000016 0.000178 0.000012 -0.000009 23 H -0.010729 0.002819 -0.000410 0.010482 -0.001259 0.000022 13 14 15 16 17 18 1 C -0.042806 -0.000152 0.379565 -0.056380 0.003021 0.002540 2 C 0.003432 0.005203 -0.039429 0.005425 0.000078 -0.001136 3 C 0.378321 0.006772 -0.033443 0.001536 0.001232 -0.000117 4 C -0.000116 -0.039429 0.005203 0.000078 0.005425 -0.001136 5 C -0.045995 -0.033443 0.006772 0.001232 0.001536 -0.000117 6 C 0.005204 0.379565 -0.000152 0.003021 -0.056380 0.002540 7 C 0.002386 0.005248 -0.035463 0.384696 -0.034180 0.002274 8 C 0.000020 -0.035463 0.005248 -0.034180 0.384696 0.002274 9 O 0.000004 0.000816 -0.000071 0.002523 -0.043704 -0.052548 10 O -0.000062 -0.000071 0.000816 -0.043704 0.002523 -0.052550 11 C 0.000000 -0.000342 -0.000342 0.005598 0.005598 0.358664 12 H -0.006456 -0.006904 -0.000119 0.000007 0.000294 0.000001 13 H 0.626037 -0.000119 -0.006904 0.000294 0.000007 0.000001 14 H -0.000119 0.641738 0.000000 -0.000135 -0.005450 0.000084 15 H -0.006904 0.000000 0.641738 -0.005450 -0.000135 0.000084 16 H 0.000294 -0.000135 -0.005450 0.640119 -0.006158 -0.000566 17 H 0.000007 -0.005450 -0.000135 -0.006158 0.640121 -0.000566 18 H 0.000001 0.000084 0.000084 -0.000566 -0.000566 0.717888 19 H 0.000000 -0.000001 -0.000001 0.000185 0.000185 -0.064409 20 H -0.000009 -0.002869 -0.000154 0.000009 -0.000144 0.000003 21 H 0.000022 -0.001522 -0.000142 -0.000033 0.000264 -0.000583 22 H 0.000615 -0.000154 -0.002870 -0.000144 0.000009 0.000003 23 H -0.000217 -0.000142 -0.001521 0.000264 -0.000033 -0.000585 19 20 21 22 23 1 C -0.000377 0.001705 0.001433 -0.029696 -0.032572 2 C 0.000125 -0.031402 -0.034034 0.376496 0.369589 3 C 0.000015 0.001953 0.001027 -0.004942 0.005056 4 C 0.000125 0.376495 0.369589 -0.031402 -0.034037 5 C 0.000015 -0.004943 0.005056 0.001953 0.001027 6 C -0.000377 -0.029700 -0.032567 0.001706 0.001432 7 C 0.002612 0.000225 0.002818 0.004305 -0.010729 8 C 0.002612 0.004305 -0.010725 0.000225 0.002819 9 O -0.034066 0.000178 0.010478 -0.000016 -0.000410 10 O -0.034065 -0.000016 -0.000409 0.000178 0.010482 11 C 0.381528 0.000012 -0.001258 0.000012 -0.001259 12 H 0.000000 0.000615 -0.000217 -0.000009 0.000022 13 H 0.000000 -0.000009 0.000022 0.000615 -0.000217 14 H -0.000001 -0.002869 -0.001522 -0.000154 -0.000142 15 H -0.000001 -0.000154 -0.000142 -0.002870 -0.001521 16 H 0.000185 0.000009 -0.000033 -0.000144 0.000264 17 H 0.000185 -0.000144 0.000264 0.000009 -0.000033 18 H -0.064409 0.000003 -0.000583 0.000003 -0.000585 19 H 0.637897 -0.000002 0.000143 -0.000002 0.000143 20 H -0.000002 0.630040 -0.036051 -0.012922 0.004568 21 H 0.000143 -0.036051 0.628905 0.004568 -0.012368 22 H -0.000002 -0.012922 0.004568 0.630036 -0.036051 23 H 0.000143 0.004568 -0.012368 -0.036051 0.628909 Mulliken charges: 1 1 C -0.115031 2 C -0.184460 3 C -0.071092 4 C -0.184452 5 C -0.071099 6 C -0.115031 7 C 0.174786 8 C 0.174788 9 O -0.533604 10 O -0.533604 11 C 0.305942 12 H 0.086341 13 H 0.086340 14 H 0.086772 15 H 0.086772 16 H 0.101763 17 H 0.101763 18 H 0.087960 19 H 0.107718 20 H 0.098105 21 H 0.105609 22 H 0.098104 23 H 0.105611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028259 2 C 0.019256 3 C 0.015248 4 C 0.019261 5 C 0.015242 6 C -0.028259 7 C 0.276549 8 C 0.276551 9 O -0.533604 10 O -0.533604 11 C 0.501619 Electronic spatial extent (au): = 1324.7086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3499 Y= 0.0000 Z= 0.1251 Tot= 1.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5873 YY= -66.7565 ZZ= -63.3059 XY= 0.0000 XZ= -2.0040 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2959 YY= -1.8732 ZZ= 1.5773 XY= 0.0000 XZ= -2.0040 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5050 YYY= 0.0003 ZZZ= -2.6579 XYY= 9.4997 XXY= -0.0003 XXZ= 1.8161 XZZ= -6.5553 YZZ= -0.0001 YYZ= -2.6787 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5416 YYYY= -451.4853 ZZZZ= -383.8001 XXXY= 0.0007 XXXZ= -15.4370 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 8.6306 ZZZY= 0.0003 XXYY= -234.3517 XXZZ= -209.7225 YYZZ= -136.7630 XXYZ= 0.0003 YYXZ= -4.0400 ZZXY= 0.0003 N-N= 6.751337097131D+02 E-N=-2.515476130539D+03 KE= 4.958229099040D+02 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 0.002727381 0.002064428 -0.004838169 2 6 -0.003347949 0.007690533 0.007998491 3 6 -0.004206019 -0.001163598 0.002398276 4 6 -0.003341951 -0.007691021 0.007999045 5 6 -0.004207313 0.001163297 0.002398161 6 6 0.002729733 -0.002064562 -0.004838558 7 6 -0.012759187 0.007540847 0.002681373 8 6 -0.012759340 -0.007541406 0.002680323 9 8 -0.003040806 0.012864456 0.004490456 10 8 -0.003041246 -0.012864480 0.004490374 11 6 0.018498094 0.000000354 -0.023359141 12 1 0.006557368 0.000764577 -0.003337313 13 1 0.006557277 -0.000764256 -0.003337544 14 1 -0.000202340 0.009030228 -0.001026641 15 1 -0.000202885 -0.009029891 -0.001026884 16 1 0.006973129 -0.006329349 0.006171998 17 1 0.006973096 0.006329545 0.006172614 18 1 -0.007403159 -0.000000264 0.000275946 19 1 0.001084348 0.000000106 0.009477741 20 1 -0.004410526 0.000951904 -0.004514699 21 1 0.005612446 0.001397356 -0.003220793 22 1 -0.004406835 -0.000952039 -0.004514970 23 1 0.005616684 -0.001396762 -0.003220089 ------------------------------------------------------------------- Cartesian Forces: Max 0.023359141 RMS 0.006553167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012693979 RMS 0.003037626 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07851 0.07851 0.08373 Eigenvalues --- 0.08432 0.08736 0.09520 0.10108 0.10364 Eigenvalues --- 0.11509 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16293 0.18921 0.20782 0.23748 0.24147 Eigenvalues --- 0.25431 0.25789 0.27142 0.27716 0.27806 Eigenvalues --- 0.29932 0.32908 0.32908 0.32942 0.32942 Eigenvalues --- 0.33155 0.33156 0.33286 0.33286 0.33749 Eigenvalues --- 0.33783 0.36134 0.36216 0.36216 0.36259 Eigenvalues --- 0.39150 0.39353 0.50945 RFO step: Lambda=-7.86463867D-03 EMin= 3.62582100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02309020 RMS(Int)= 0.00060258 Iteration 2 RMS(Cart)= 0.00053508 RMS(Int)= 0.00029813 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93032 -0.00029 0.00000 0.00079 0.00071 2.93104 R2 2.86816 0.00112 0.00000 0.00161 0.00156 2.86972 R3 2.93627 -0.00205 0.00000 -0.00734 -0.00722 2.92905 R4 2.09214 -0.00902 0.00000 -0.02677 -0.02677 2.06537 R5 2.91804 0.00336 0.00000 0.01683 0.01659 2.93463 R6 2.08552 -0.00614 0.00000 -0.01802 -0.01802 2.06750 R7 2.08780 -0.00654 0.00000 -0.01926 -0.01926 2.06853 R8 2.53607 -0.00475 0.00000 -0.01082 -0.01093 2.52514 R9 2.03746 0.00548 0.00000 0.01482 0.01482 2.05227 R10 2.93033 -0.00029 0.00000 0.00079 0.00071 2.93104 R11 2.08552 -0.00614 0.00000 -0.01803 -0.01803 2.06750 R12 2.08779 -0.00653 0.00000 -0.01925 -0.01925 2.06853 R13 2.86816 0.00112 0.00000 0.00161 0.00156 2.86972 R14 2.03746 0.00548 0.00000 0.01482 0.01482 2.05227 R15 2.93626 -0.00205 0.00000 -0.00734 -0.00722 2.92904 R16 2.09214 -0.00902 0.00000 -0.02678 -0.02678 2.06537 R17 2.94328 -0.00476 0.00000 -0.01549 -0.01532 2.92796 R18 2.72838 -0.00462 0.00000 -0.01126 -0.01131 2.71706 R19 2.09154 -0.00845 0.00000 -0.02507 -0.02507 2.06647 R20 2.72838 -0.00462 0.00000 -0.01126 -0.01131 2.71706 R21 2.09154 -0.00846 0.00000 -0.02507 -0.02507 2.06647 R22 2.71856 -0.01269 0.00000 -0.03225 -0.03210 2.68645 R23 2.71856 -0.01269 0.00000 -0.03225 -0.03211 2.68646 R24 2.07698 -0.00092 0.00000 -0.00265 -0.00265 2.07433 R25 2.07756 -0.00370 0.00000 -0.01072 -0.01072 2.06684 A1 1.87393 0.00152 0.00000 0.01296 0.01300 1.88693 A2 1.90740 -0.00113 0.00000 -0.00835 -0.00839 1.89901 A3 1.93131 -0.00008 0.00000 0.00339 0.00327 1.93458 A4 1.84536 0.00098 0.00000 0.01602 0.01605 1.86140 A5 1.97471 -0.00103 0.00000 -0.01300 -0.01297 1.96175 A6 1.92791 -0.00021 0.00000 -0.01016 -0.01019 1.91772 A7 1.91983 -0.00143 0.00000 -0.01043 -0.01045 1.90938 A8 1.91169 -0.00078 0.00000 -0.01256 -0.01252 1.89917 A9 1.90696 0.00007 0.00000 -0.00149 -0.00143 1.90553 A10 1.92925 0.00109 0.00000 0.01025 0.01019 1.93943 A11 1.93614 0.00129 0.00000 0.01216 0.01206 1.94820 A12 1.85893 -0.00022 0.00000 0.00213 0.00199 1.86092 A13 1.99983 -0.00017 0.00000 -0.00586 -0.00592 1.99391 A14 2.07996 0.00514 0.00000 0.03310 0.03312 2.11309 A15 2.20328 -0.00496 0.00000 -0.02716 -0.02714 2.17614 A16 1.91983 -0.00143 0.00000 -0.01043 -0.01045 1.90938 A17 1.92924 0.00109 0.00000 0.01025 0.01019 1.93942 A18 1.93615 0.00129 0.00000 0.01216 0.01205 1.94820 A19 1.91166 -0.00078 0.00000 -0.01256 -0.01252 1.89913 A20 1.90699 0.00007 0.00000 -0.00149 -0.00143 1.90557 A21 1.85893 -0.00021 0.00000 0.00213 0.00200 1.86092 A22 1.99982 -0.00017 0.00000 -0.00586 -0.00592 1.99390 A23 2.20328 -0.00496 0.00000 -0.02716 -0.02714 2.17614 A24 2.07996 0.00514 0.00000 0.03310 0.03312 2.11309 A25 1.87390 0.00152 0.00000 0.01297 0.01301 1.88691 A26 1.90743 -0.00113 0.00000 -0.00836 -0.00840 1.89904 A27 1.93131 -0.00008 0.00000 0.00339 0.00327 1.93458 A28 1.84536 0.00098 0.00000 0.01602 0.01605 1.86140 A29 1.97472 -0.00103 0.00000 -0.01300 -0.01297 1.96175 A30 1.92791 -0.00021 0.00000 -0.01016 -0.01019 1.91772 A31 1.91452 0.00026 0.00000 -0.00355 -0.00369 1.91083 A32 1.95090 0.00322 0.00000 0.03466 0.03458 1.98548 A33 1.95092 -0.00287 0.00000 -0.03689 -0.03833 1.91259 A34 1.83638 -0.00151 0.00000 -0.00054 -0.00069 1.83569 A35 1.99178 -0.00106 0.00000 -0.03099 -0.03213 1.95965 A36 1.81452 0.00233 0.00000 0.04411 0.04478 1.85930 A37 1.91453 0.00026 0.00000 -0.00355 -0.00369 1.91083 A38 1.95090 0.00322 0.00000 0.03465 0.03457 1.98547 A39 1.95091 -0.00287 0.00000 -0.03689 -0.03832 1.91259 A40 1.83639 -0.00151 0.00000 -0.00055 -0.00070 1.83569 A41 1.99178 -0.00106 0.00000 -0.03099 -0.03213 1.95965 A42 1.81452 0.00233 0.00000 0.04411 0.04478 1.85930 A43 1.91064 -0.00015 0.00000 -0.00765 -0.00741 1.90323 A44 1.91064 -0.00015 0.00000 -0.00765 -0.00741 1.90323 A45 1.87053 0.00329 0.00000 0.01712 0.01688 1.88741 A46 1.91196 0.00110 0.00000 0.00964 0.00950 1.92147 A47 1.87352 0.00166 0.00000 0.02258 0.02189 1.89542 A48 1.91196 0.00110 0.00000 0.00964 0.00950 1.92147 A49 1.87352 0.00166 0.00000 0.02257 0.02189 1.89541 A50 2.01663 -0.00802 0.00000 -0.07517 -0.07510 1.94153 D1 -0.95489 -0.00011 0.00000 -0.00533 -0.00547 -0.96036 D2 1.16889 -0.00018 0.00000 -0.00741 -0.00742 1.16148 D3 -3.08417 -0.00084 0.00000 -0.01280 -0.01283 -3.09700 D4 1.03881 0.00127 0.00000 0.01606 0.01596 1.05478 D5 -3.12059 0.00121 0.00000 0.01398 0.01402 -3.10657 D6 -1.09047 0.00054 0.00000 0.00859 0.00861 -1.08186 D7 -3.11766 0.00021 0.00000 0.00004 -0.00012 -3.11779 D8 -0.99388 0.00015 0.00000 -0.00204 -0.00206 -0.99595 D9 1.03624 -0.00052 0.00000 -0.00743 -0.00748 1.02876 D10 1.00379 0.00082 0.00000 0.00765 0.00774 1.01153 D11 -2.12252 0.00014 0.00000 0.00307 0.00317 -2.11935 D12 -1.03111 0.00092 0.00000 0.00326 0.00303 -1.02809 D13 2.12576 0.00024 0.00000 -0.00132 -0.00154 2.12422 D14 3.13985 0.00112 0.00000 0.01272 0.01261 -3.13072 D15 0.01354 0.00044 0.00000 0.00814 0.00804 0.02158 D16 -1.03551 -0.00230 0.00000 -0.02023 -0.02013 -1.05564 D17 0.99447 -0.00207 0.00000 -0.00242 -0.00227 0.99219 D18 3.02028 0.00108 0.00000 0.05141 0.05086 3.07114 D19 0.97660 -0.00056 0.00000 -0.00082 -0.00067 0.97593 D20 3.00658 -0.00033 0.00000 0.01699 0.01719 3.02377 D21 -1.25079 0.00281 0.00000 0.07082 0.07033 -1.18047 D22 3.11892 -0.00132 0.00000 -0.01240 -0.01232 3.10660 D23 -1.13429 -0.00109 0.00000 0.00541 0.00554 -1.12875 D24 0.89152 0.00206 0.00000 0.05924 0.05867 0.95020 D25 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00005 D26 2.11315 -0.00121 0.00000 -0.01586 -0.01589 2.09726 D27 -2.11199 0.00002 0.00000 0.00088 0.00097 -2.11103 D28 -2.11337 0.00121 0.00000 0.01593 0.01596 -2.09742 D29 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D30 2.05790 0.00123 0.00000 0.01677 0.01689 2.07479 D31 2.11177 -0.00002 0.00000 -0.00081 -0.00090 2.11088 D32 -2.05818 -0.00123 0.00000 -0.01670 -0.01682 -2.07499 D33 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00010 D34 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D35 -3.12505 -0.00084 0.00000 -0.00559 -0.00538 -3.13044 D36 3.12504 0.00084 0.00000 0.00561 0.00539 3.13043 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95502 0.00011 0.00000 0.00528 0.00542 0.96044 D39 -1.03869 -0.00127 0.00000 -0.01611 -0.01601 -1.05470 D40 3.11777 -0.00021 0.00000 -0.00008 0.00008 3.11785 D41 -1.16873 0.00018 0.00000 0.00736 0.00737 -1.16136 D42 3.12075 -0.00121 0.00000 -0.01403 -0.01407 3.10668 D43 0.99403 -0.00015 0.00000 0.00199 0.00202 0.99605 D44 3.08433 0.00084 0.00000 0.01275 0.01278 3.09711 D45 1.09063 -0.00054 0.00000 -0.00865 -0.00866 1.08197 D46 -1.03610 0.00052 0.00000 0.00738 0.00743 -1.02867 D47 -1.00380 -0.00082 0.00000 -0.00765 -0.00774 -1.01154 D48 1.03113 -0.00092 0.00000 -0.00327 -0.00304 1.02810 D49 -3.13984 -0.00112 0.00000 -0.01273 -0.01262 3.13073 D50 2.12250 -0.00014 0.00000 -0.00306 -0.00317 2.11934 D51 -2.12575 -0.00024 0.00000 0.00132 0.00154 -2.12421 D52 -0.01354 -0.00044 0.00000 -0.00814 -0.00804 -0.02158 D53 1.03551 0.00230 0.00000 0.02022 0.02013 1.05563 D54 -0.99448 0.00207 0.00000 0.00242 0.00227 -0.99221 D55 -3.02029 -0.00108 0.00000 -0.05141 -0.05086 -3.07115 D56 -0.97659 0.00056 0.00000 0.00080 0.00066 -0.97593 D57 -3.00657 0.00033 0.00000 -0.01700 -0.01720 -3.02377 D58 1.25080 -0.00281 0.00000 -0.07083 -0.07033 1.18047 D59 -3.11891 0.00132 0.00000 0.01239 0.01231 -3.10659 D60 1.13429 0.00109 0.00000 -0.00541 -0.00554 1.12875 D61 -0.89152 -0.00206 0.00000 -0.05924 -0.05868 -0.95019 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.10104 0.00309 0.00000 0.03889 0.03874 2.13978 D64 -2.20441 0.00445 0.00000 0.07633 0.07599 -2.12842 D65 -2.10106 -0.00309 0.00000 -0.03888 -0.03873 -2.13979 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D67 1.97774 0.00137 0.00000 0.03744 0.03725 2.01499 D68 2.20438 -0.00445 0.00000 -0.07632 -0.07598 2.12841 D69 -1.97775 -0.00137 0.00000 -0.03743 -0.03725 -2.01500 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88041 -0.00137 0.00000 -0.01649 -0.01654 -1.89695 D72 0.19647 -0.00026 0.00000 -0.00263 -0.00251 0.19396 D73 2.29555 -0.00106 0.00000 -0.01755 -0.01838 2.27716 D74 1.88043 0.00137 0.00000 0.01649 0.01653 1.89696 D75 -0.19646 0.00026 0.00000 0.00263 0.00251 -0.19396 D76 -2.29553 0.00106 0.00000 0.01755 0.01838 -2.27716 D77 0.32290 0.00045 0.00000 -0.00049 -0.00032 0.32258 D78 -1.75009 -0.00337 0.00000 -0.02712 -0.02724 -1.77733 D79 2.33091 0.00478 0.00000 0.04497 0.04540 2.37631 D80 -0.32290 -0.00045 0.00000 0.00049 0.00032 -0.32258 D81 1.75008 0.00337 0.00000 0.02712 0.02724 1.77732 D82 -2.33091 -0.00478 0.00000 -0.04497 -0.04540 -2.37632 Item Value Threshold Converged? Maximum Force 0.012694 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.122943 0.001800 NO RMS Displacement 0.023155 0.001200 NO Predicted change in Energy=-4.236475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341684 2.048089 0.003161 2 6 0 0.243043 1.532894 1.462805 3 6 0 1.570247 1.424581 -0.635576 4 6 0 0.243106 -0.020044 1.462793 5 6 0 1.570260 0.088333 -0.635594 6 6 0 0.341710 -0.535212 0.003136 7 6 0 -0.883587 1.531137 -0.793032 8 6 0 -0.883570 -0.018272 -0.793042 9 8 0 -2.147445 -0.394718 -0.220152 10 8 0 -2.147474 1.907545 -0.220144 11 6 0 -2.762759 0.756403 0.343128 12 1 0 2.367162 -0.529647 -1.038679 13 1 0 2.367138 2.042586 -1.038645 14 1 0 0.367807 -1.627537 -0.022811 15 1 0 0.367763 3.140415 -0.022767 16 1 0 -0.864750 1.945731 -1.804746 17 1 0 -0.864729 -0.432852 -1.804762 18 1 0 -2.635853 0.756399 1.433456 19 1 0 -3.821154 0.756392 0.067392 20 1 0 1.088907 -0.414245 2.033949 21 1 0 -0.662859 -0.423459 1.926128 22 1 0 1.088751 1.927166 2.034049 23 1 0 -0.663000 1.936225 1.926057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551037 0.000000 3 C 1.518590 2.485237 0.000000 4 C 2.533262 1.552937 2.872524 0.000000 5 C 2.399594 2.872549 1.336248 2.485218 0.000000 6 C 2.583301 2.533264 2.399593 1.551038 1.518592 7 C 1.549985 2.521527 2.461189 2.960464 2.850936 8 C 2.530817 2.960442 2.850937 2.521546 2.461187 9 O 3.494701 3.501780 4.159767 2.947443 3.771904 10 O 2.503103 2.947414 3.771908 3.501821 4.159769 11 C 3.379585 3.300222 4.492134 3.300264 4.492134 12 H 3.439872 3.876000 2.148621 3.320944 1.086015 13 H 2.277686 3.320966 1.086015 3.875970 2.148620 14 H 3.675811 3.494416 3.337179 2.192397 2.183026 15 H 1.092945 2.192397 2.183023 3.494414 3.337179 16 H 2.175888 3.474842 2.750958 3.970948 3.278127 17 H 3.298346 3.970933 3.278135 3.474856 2.750957 18 H 3.546820 2.981921 4.734833 2.981967 4.734835 19 H 4.359108 4.366672 5.477942 4.366715 5.477941 20 H 3.278038 2.198418 3.277092 1.094072 2.758758 21 H 3.288687 2.205140 3.868377 1.094621 3.436739 22 H 2.167311 1.094071 2.758863 2.198425 3.277217 23 H 2.172425 1.094621 3.436734 2.205137 3.868361 6 7 8 9 10 6 C 0.000000 7 C 2.530817 0.000000 8 C 1.549980 1.549409 0.000000 9 O 2.503095 2.373699 1.437808 0.000000 10 O 3.494703 1.437809 2.373697 2.302264 0.000000 11 C 3.379584 2.328596 2.328595 1.421610 1.421612 12 H 2.277689 3.856753 3.299864 4.590192 5.195367 13 H 3.439870 3.299866 3.856755 5.195367 4.590196 14 H 1.092945 3.483741 2.179205 2.808074 4.343085 15 H 3.675811 2.179211 3.483743 4.343086 2.808085 16 H 3.298342 1.093530 2.209345 3.103860 2.039069 17 H 2.175883 2.209345 1.093530 2.039069 3.103854 18 H 3.546823 2.937329 2.937329 2.073169 2.073173 19 H 4.359105 3.157508 3.157506 2.051594 2.051593 20 H 2.167288 3.958165 3.469775 3.944024 4.576659 21 H 2.172452 3.356040 2.758039 2.609855 3.499164 22 H 3.278106 3.469776 3.958184 4.576629 3.943973 23 H 3.288628 2.757934 3.355922 3.499012 2.609725 11 12 13 14 15 11 C 0.000000 12 H 5.466205 0.000000 13 H 5.466206 2.572232 0.000000 14 H 3.951902 2.496952 4.301051 0.000000 15 H 3.951906 4.301050 2.496946 4.767952 0.000000 16 H 3.103273 4.142416 3.322859 4.178843 2.474229 17 H 3.103268 3.322856 4.142426 2.474220 4.178849 18 H 1.097688 5.726737 5.726734 4.101931 4.101930 19 H 1.093723 6.416583 6.416585 4.820648 4.820656 20 H 4.366306 3.329910 4.136511 2.494459 4.169621 21 H 2.882282 4.240564 4.904298 2.512059 4.190653 22 H 4.366238 4.136656 3.330022 4.169694 2.494452 23 H 2.882123 4.904291 4.240579 4.190591 2.512063 16 17 18 19 20 16 H 0.000000 17 H 2.378583 0.000000 18 H 3.877792 3.877789 0.000000 19 H 3.695910 3.695904 1.808609 0.000000 20 H 4.911399 4.307289 3.950296 5.417235 0.000000 21 H 4.424166 3.736359 2.351063 3.849906 1.755105 22 H 4.307303 4.911440 3.950201 5.417159 2.341411 23 H 3.736266 4.424052 2.350914 3.849750 2.933519 21 22 23 21 H 0.000000 22 H 2.933466 0.000000 23 H 2.359685 1.755100 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799579 1.291654 -0.028326 2 6 0 0.698896 0.776468 1.431181 3 6 0 2.029029 0.668134 -0.665343 4 6 0 0.698948 -0.776470 1.431179 5 6 0 2.029033 -0.668114 -0.665353 6 6 0 0.799587 -1.291647 -0.028336 7 6 0 -0.424582 0.774705 -0.826227 8 6 0 -0.424576 -0.774704 -0.826228 9 8 0 -1.689252 -1.151138 -0.255102 10 8 0 -1.689266 1.151125 -0.255107 11 6 0 -2.305345 -0.000010 0.307311 12 1 0 2.826493 -1.286102 -1.067321 13 1 0 2.826486 1.286131 -1.067302 14 1 0 0.825714 -2.383973 -0.054240 15 1 0 0.825701 2.383980 -0.054225 16 1 0 -0.404330 1.189293 -1.837917 17 1 0 -0.404325 -1.189290 -1.837918 18 1 0 -2.179962 -0.000008 1.397815 19 1 0 -3.363353 -0.000016 0.030097 20 1 0 1.543948 -1.170673 2.003518 21 1 0 -0.207665 -1.179876 1.893251 22 1 0 1.543808 1.170738 2.003604 23 1 0 -0.207791 1.179808 1.893165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140221 1.1758621 1.0768382 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0091990014 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= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000491 0.000003 Ang= 0.06 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=329173426. 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) = -500.601287580 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869518 0.000410724 -0.001078152 2 6 0.000470932 0.000867535 0.001589529 3 6 -0.002370437 0.004014545 0.000530963 4 6 0.000472724 -0.000867524 0.001589791 5 6 -0.002371258 -0.004014704 0.000530678 6 6 0.000870847 -0.000410631 -0.001077908 7 6 -0.004721618 0.002827135 0.001409245 8 6 -0.004722306 -0.002827376 0.001409217 9 8 0.002376266 0.004969745 0.000395415 10 8 0.002376704 -0.004969873 0.000395688 11 6 0.008448630 0.000000359 -0.008088255 12 1 0.000629192 0.000904253 -0.000171889 13 1 0.000629147 -0.000904226 -0.000171957 14 1 -0.000134094 -0.000281583 0.000186703 15 1 -0.000134629 0.000281617 0.000186632 16 1 0.000711973 -0.000555831 -0.000537421 17 1 0.000711979 0.000555963 -0.000537372 18 1 -0.002007368 0.000000096 0.002420035 19 1 -0.002012743 -0.000000041 0.002111151 20 1 0.000063563 0.000517575 0.000079613 21 1 -0.000111176 0.000434070 -0.000625750 22 1 0.000064859 -0.000517832 0.000078187 23 1 -0.000110705 -0.000433996 -0.000624143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448630 RMS 0.002228510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005126927 RMS 0.000934803 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-03 DEPred=-4.24D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6925D-01 Trust test= 1.04D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01844 0.01946 0.02872 0.03131 0.03602 Eigenvalues --- 0.04167 0.04408 0.04473 0.04916 0.04921 Eigenvalues --- 0.05168 0.05196 0.05463 0.06575 0.06953 Eigenvalues --- 0.07472 0.07644 0.07768 0.07804 0.08190 Eigenvalues --- 0.08415 0.08821 0.09129 0.10038 0.10239 Eigenvalues --- 0.11742 0.12070 0.12155 0.15544 0.15994 Eigenvalues --- 0.16319 0.19022 0.20794 0.23710 0.24185 Eigenvalues --- 0.25263 0.25777 0.27145 0.27765 0.27793 Eigenvalues --- 0.29939 0.32048 0.32908 0.32925 0.32942 Eigenvalues --- 0.33104 0.33156 0.33247 0.33286 0.33750 Eigenvalues --- 0.34309 0.35121 0.36127 0.36216 0.36255 Eigenvalues --- 0.39352 0.39484 0.51719 RFO step: Lambda=-5.92297434D-04 EMin= 3.65423765D-03 Quartic linear search produced a step of 0.11706. Iteration 1 RMS(Cart)= 0.00832659 RMS(Int)= 0.00008976 Iteration 2 RMS(Cart)= 0.00007108 RMS(Int)= 0.00004443 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93104 0.00119 0.00008 0.00454 0.00460 2.93564 R2 2.86972 -0.00173 0.00018 -0.00636 -0.00618 2.86354 R3 2.92905 -0.00006 -0.00085 0.00029 -0.00054 2.92851 R4 2.06537 0.00027 -0.00313 0.00209 -0.00104 2.06432 R5 2.93463 0.00062 0.00194 0.00100 0.00290 2.93753 R6 2.06750 -0.00010 -0.00211 0.00046 -0.00165 2.06585 R7 2.06853 -0.00033 -0.00225 -0.00028 -0.00253 2.06600 R8 2.52514 0.00270 -0.00128 0.00578 0.00450 2.52964 R9 2.05227 0.00001 0.00173 -0.00061 0.00113 2.05340 R10 2.93104 0.00119 0.00008 0.00454 0.00460 2.93564 R11 2.06750 -0.00010 -0.00211 0.00046 -0.00165 2.06585 R12 2.06853 -0.00033 -0.00225 -0.00028 -0.00253 2.06600 R13 2.86972 -0.00173 0.00018 -0.00636 -0.00618 2.86355 R14 2.05227 0.00001 0.00173 -0.00061 0.00113 2.05340 R15 2.92904 -0.00006 -0.00085 0.00029 -0.00053 2.92850 R16 2.06537 0.00027 -0.00313 0.00209 -0.00104 2.06432 R17 2.92796 0.00061 -0.00179 0.00649 0.00469 2.93265 R18 2.71706 -0.00513 -0.00132 -0.01368 -0.01502 2.70204 R19 2.06647 0.00030 -0.00293 0.00210 -0.00083 2.06564 R20 2.71706 -0.00513 -0.00132 -0.01368 -0.01502 2.70204 R21 2.06647 0.00030 -0.00293 0.00210 -0.00083 2.06564 R22 2.68645 -0.00402 -0.00376 -0.01132 -0.01503 2.67142 R23 2.68646 -0.00402 -0.00376 -0.01132 -0.01503 2.67143 R24 2.07433 0.00217 -0.00031 0.00728 0.00697 2.08130 R25 2.06684 0.00142 -0.00126 0.00514 0.00389 2.07072 A1 1.88693 0.00003 0.00152 -0.00106 0.00046 1.88740 A2 1.89901 0.00010 -0.00098 0.00065 -0.00034 1.89868 A3 1.93458 -0.00005 0.00038 0.00009 0.00045 1.93503 A4 1.86140 -0.00064 0.00188 -0.00697 -0.00510 1.85631 A5 1.96175 0.00031 -0.00152 0.00444 0.00293 1.96468 A6 1.91772 0.00022 -0.00119 0.00249 0.00130 1.91902 A7 1.90938 0.00010 -0.00122 0.00227 0.00104 1.91042 A8 1.89917 0.00034 -0.00147 0.00594 0.00448 1.90365 A9 1.90553 -0.00027 -0.00017 -0.00475 -0.00491 1.90062 A10 1.93943 -0.00028 0.00119 -0.00284 -0.00166 1.93777 A11 1.94820 -0.00015 0.00141 -0.00509 -0.00371 1.94449 A12 1.86092 0.00028 0.00023 0.00468 0.00491 1.86583 A13 1.99391 0.00014 -0.00069 0.00305 0.00235 1.99626 A14 2.11309 0.00107 0.00388 0.00492 0.00879 2.12188 A15 2.17614 -0.00120 -0.00318 -0.00803 -0.01121 2.16493 A16 1.90938 0.00010 -0.00122 0.00227 0.00104 1.91042 A17 1.93942 -0.00028 0.00119 -0.00283 -0.00165 1.93777 A18 1.94820 -0.00015 0.00141 -0.00510 -0.00371 1.94449 A19 1.89913 0.00034 -0.00147 0.00596 0.00450 1.90363 A20 1.90557 -0.00027 -0.00017 -0.00476 -0.00493 1.90064 A21 1.86092 0.00028 0.00023 0.00468 0.00491 1.86583 A22 1.99390 0.00014 -0.00069 0.00306 0.00235 1.99626 A23 2.17614 -0.00120 -0.00318 -0.00804 -0.01122 2.16493 A24 2.11309 0.00107 0.00388 0.00492 0.00879 2.12188 A25 1.88691 0.00003 0.00152 -0.00105 0.00048 1.88739 A26 1.89904 0.00010 -0.00098 0.00063 -0.00035 1.89869 A27 1.93458 -0.00005 0.00038 0.00009 0.00045 1.93503 A28 1.86140 -0.00064 0.00188 -0.00697 -0.00510 1.85631 A29 1.96175 0.00031 -0.00152 0.00444 0.00293 1.96468 A30 1.91772 0.00022 -0.00119 0.00249 0.00130 1.91902 A31 1.91083 0.00026 -0.00043 0.00179 0.00134 1.91216 A32 1.98548 -0.00023 0.00405 -0.00666 -0.00261 1.98287 A33 1.91259 -0.00001 -0.00449 0.00237 -0.00231 1.91028 A34 1.83569 -0.00051 -0.00008 -0.00230 -0.00243 1.83326 A35 1.95965 -0.00021 -0.00376 -0.00330 -0.00718 1.95247 A36 1.85930 0.00068 0.00524 0.00779 0.01312 1.87243 A37 1.91083 0.00026 -0.00043 0.00178 0.00133 1.91216 A38 1.98547 -0.00023 0.00405 -0.00666 -0.00261 1.98286 A39 1.91259 -0.00001 -0.00449 0.00237 -0.00231 1.91028 A40 1.83569 -0.00051 -0.00008 -0.00231 -0.00243 1.83326 A41 1.95965 -0.00021 -0.00376 -0.00330 -0.00718 1.95247 A42 1.85930 0.00068 0.00524 0.00779 0.01313 1.87243 A43 1.90323 -0.00007 -0.00087 -0.00148 -0.00231 1.90092 A44 1.90323 -0.00007 -0.00087 -0.00148 -0.00231 1.90092 A45 1.88741 0.00111 0.00198 0.00353 0.00543 1.89284 A46 1.92147 0.00036 0.00111 0.00521 0.00626 1.92772 A47 1.89542 0.00032 0.00256 0.00482 0.00723 1.90264 A48 1.92147 0.00036 0.00111 0.00521 0.00626 1.92773 A49 1.89541 0.00032 0.00256 0.00482 0.00723 1.90264 A50 1.94153 -0.00237 -0.00879 -0.02289 -0.03166 1.90986 D1 -0.96036 0.00025 -0.00064 0.00453 0.00388 -0.95648 D2 1.16148 0.00018 -0.00087 0.00615 0.00529 1.16676 D3 -3.09700 0.00055 -0.00150 0.01242 0.01091 -3.08609 D4 1.05478 -0.00044 0.00187 -0.00392 -0.00206 1.05272 D5 -3.10657 -0.00050 0.00164 -0.00230 -0.00065 -3.10722 D6 -1.08186 -0.00014 0.00101 0.00397 0.00497 -1.07689 D7 -3.11779 -0.00012 -0.00001 -0.00036 -0.00039 -3.11818 D8 -0.99595 -0.00019 -0.00024 0.00126 0.00102 -0.99493 D9 1.02876 0.00017 -0.00088 0.00753 0.00664 1.03540 D10 1.01153 -0.00024 0.00091 -0.00417 -0.00326 1.00827 D11 -2.11935 -0.00009 0.00037 0.00210 0.00250 -2.11685 D12 -1.02809 -0.00004 0.00035 -0.00078 -0.00047 -1.02855 D13 2.12422 0.00011 -0.00018 0.00549 0.00529 2.12951 D14 -3.13072 -0.00008 0.00148 -0.00190 -0.00045 -3.13117 D15 0.02158 0.00007 0.00094 0.00437 0.00531 0.02689 D16 -1.05564 0.00034 -0.00236 0.00419 0.00185 -1.05380 D17 0.99219 -0.00027 -0.00027 -0.00166 -0.00193 0.99027 D18 3.07114 0.00044 0.00595 0.00557 0.01145 3.08259 D19 0.97593 0.00008 -0.00008 -0.00041 -0.00046 0.97547 D20 3.02377 -0.00053 0.00201 -0.00626 -0.00424 3.01953 D21 -1.18047 0.00018 0.00823 0.00097 0.00914 -1.17133 D22 3.10660 0.00020 -0.00144 0.00213 0.00070 3.10730 D23 -1.12875 -0.00041 0.00065 -0.00373 -0.00307 -1.13182 D24 0.95020 0.00030 0.00687 0.00351 0.01030 0.96050 D25 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D26 2.09726 0.00032 -0.00186 0.00714 0.00527 2.10253 D27 -2.11103 0.00037 0.00011 0.00780 0.00792 -2.10311 D28 -2.09742 -0.00032 0.00187 -0.00704 -0.00517 -2.10259 D29 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D30 2.07479 0.00006 0.00198 0.00072 0.00271 2.07750 D31 2.11088 -0.00037 -0.00010 -0.00771 -0.00782 2.10306 D32 -2.07499 -0.00006 -0.00197 -0.00060 -0.00258 -2.07758 D33 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 -3.13044 0.00014 -0.00063 0.00643 0.00578 -3.12466 D36 3.13043 -0.00014 0.00063 -0.00643 -0.00577 3.12466 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.96044 -0.00025 0.00063 -0.00458 -0.00393 0.95651 D39 -1.05470 0.00044 -0.00187 0.00386 0.00200 -1.05270 D40 3.11785 0.00012 0.00001 0.00031 0.00034 3.11819 D41 -1.16136 -0.00018 0.00086 -0.00622 -0.00536 -1.16673 D42 3.10668 0.00050 -0.00165 0.00223 0.00057 3.10726 D43 0.99605 0.00019 0.00024 -0.00132 -0.00109 0.99496 D44 3.09711 -0.00055 0.00150 -0.01249 -0.01098 3.08612 D45 1.08197 0.00014 -0.00101 -0.00404 -0.00505 1.07692 D46 -1.02867 -0.00017 0.00087 -0.00759 -0.00671 -1.03538 D47 -1.01154 0.00024 -0.00091 0.00417 0.00326 -1.00828 D48 1.02810 0.00004 -0.00036 0.00077 0.00046 1.02855 D49 3.13073 0.00008 -0.00148 0.00190 0.00044 3.13117 D50 2.11934 0.00009 -0.00037 -0.00209 -0.00249 2.11684 D51 -2.12421 -0.00011 0.00018 -0.00549 -0.00529 -2.12951 D52 -0.02158 -0.00007 -0.00094 -0.00436 -0.00531 -0.02689 D53 1.05563 -0.00034 0.00236 -0.00419 -0.00185 1.05379 D54 -0.99221 0.00027 0.00027 0.00167 0.00194 -0.99027 D55 -3.07115 -0.00044 -0.00595 -0.00557 -0.01145 -3.08260 D56 -0.97593 -0.00008 0.00008 0.00041 0.00046 -0.97547 D57 -3.02377 0.00053 -0.00201 0.00626 0.00424 -3.01953 D58 1.18047 -0.00018 -0.00823 -0.00097 -0.00914 1.17133 D59 -3.10659 -0.00020 0.00144 -0.00213 -0.00071 -3.10730 D60 1.12875 0.00041 -0.00065 0.00373 0.00307 1.13182 D61 -0.95019 -0.00030 -0.00687 -0.00351 -0.01031 -0.96050 D62 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D63 2.13978 -0.00044 0.00453 -0.00833 -0.00382 2.13596 D64 -2.12842 -0.00003 0.00889 -0.00205 0.00680 -2.12162 D65 -2.13979 0.00044 -0.00453 0.00834 0.00383 -2.13596 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.01499 0.00041 0.00436 0.00629 0.01062 2.02561 D68 2.12841 0.00003 -0.00889 0.00206 -0.00679 2.12162 D69 -2.01500 -0.00041 -0.00436 -0.00628 -0.01061 -2.02561 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89695 0.00013 -0.00194 0.00919 0.00722 -1.88973 D72 0.19396 -0.00003 -0.00029 0.00610 0.00580 0.19976 D73 2.27716 -0.00019 -0.00215 0.00490 0.00263 2.27979 D74 1.89696 -0.00013 0.00193 -0.00920 -0.00724 1.88973 D75 -0.19396 0.00003 0.00029 -0.00610 -0.00581 -0.19976 D76 -2.27716 0.00019 0.00215 -0.00491 -0.00263 -2.27979 D77 0.32258 0.00026 -0.00004 0.01141 0.01142 0.33400 D78 -1.77733 -0.00108 -0.00319 -0.00020 -0.00344 -1.78077 D79 2.37631 0.00142 0.00531 0.02172 0.02713 2.40344 D80 -0.32258 -0.00026 0.00004 -0.01141 -0.01141 -0.33400 D81 1.77732 0.00108 0.00319 0.00021 0.00344 1.78076 D82 -2.37632 -0.00142 -0.00531 -0.02171 -0.02713 -2.40344 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.055979 0.001800 NO RMS Displacement 0.008341 0.001200 NO Predicted change in Energy=-3.503413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338564 2.051189 0.002309 2 6 0 0.238167 1.533664 1.463599 3 6 0 1.561989 1.425778 -0.636668 4 6 0 0.238200 -0.020808 1.463587 5 6 0 1.562007 0.087148 -0.636679 6 6 0 0.338596 -0.538308 0.002286 7 6 0 -0.884193 1.532375 -0.795984 8 6 0 -0.884171 -0.019515 -0.795997 9 8 0 -2.140925 -0.390534 -0.223797 10 8 0 -2.140958 1.903349 -0.223780 11 6 0 -2.743266 0.756393 0.342037 12 1 0 2.367067 -0.521110 -1.039949 13 1 0 2.367033 2.034063 -1.039928 14 1 0 0.364295 -1.630106 -0.022997 15 1 0 0.364234 3.142989 -0.022958 16 1 0 -0.856243 1.939528 -1.810031 17 1 0 -0.856211 -0.426650 -1.810051 18 1 0 -2.618466 0.756387 1.436321 19 1 0 -3.811301 0.756381 0.097015 20 1 0 1.080194 -0.413028 2.040038 21 1 0 -0.672135 -0.419939 1.918829 22 1 0 1.080121 1.925913 2.040087 23 1 0 -0.672201 1.932750 1.918815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553474 0.000000 3 C 1.515322 2.485008 0.000000 4 C 2.537436 1.554472 2.873342 0.000000 5 C 2.400537 2.873348 1.338630 2.485002 0.000000 6 C 2.589497 2.537437 2.400538 1.553475 1.515324 7 C 1.549701 2.522976 2.453681 2.962736 2.845690 8 C 2.533809 2.962732 2.845690 2.522982 2.453680 9 O 3.487263 3.494270 4.145000 2.940101 3.756375 10 O 2.494193 2.940093 3.756377 3.494278 4.145000 11 C 3.359998 3.278871 4.465552 3.278881 4.465551 12 H 3.437710 3.875830 2.145031 3.324164 1.086612 13 H 2.280622 3.324172 1.086612 3.875824 2.145031 14 H 3.681472 3.497902 3.339085 2.194464 2.181761 15 H 1.092394 2.194464 2.181759 3.497901 3.339083 16 H 2.173616 3.475502 2.736525 3.969546 3.264353 17 H 3.294210 3.969544 3.264354 3.475507 2.736525 18 H 3.532270 2.960617 4.713976 2.960628 4.713975 19 H 4.348203 4.343951 5.464305 4.343962 5.464304 20 H 3.282487 2.197930 3.282999 1.093200 2.765345 21 H 3.286493 2.202827 3.863748 1.093280 3.432077 22 H 2.172128 1.093200 2.765384 2.197932 3.283039 23 H 2.169946 1.093280 3.432072 2.202828 3.863739 6 7 8 9 10 6 C 0.000000 7 C 2.533806 0.000000 8 C 1.549697 1.551890 0.000000 9 O 2.494188 2.367352 1.429860 0.000000 10 O 3.487260 1.429860 2.367352 2.293883 0.000000 11 C 3.359993 2.313740 2.313740 1.413657 1.413658 12 H 2.280624 3.853182 3.298736 4.583137 5.183283 13 H 3.437712 3.298737 3.853182 5.183284 4.583140 14 H 1.092394 3.486763 2.179495 2.802318 4.336117 15 H 3.681472 2.179499 3.486766 4.336121 2.802325 16 H 3.294208 1.093090 2.206104 3.097698 2.041567 17 H 2.173614 2.206104 1.093090 2.041567 3.097697 18 H 3.532266 2.931390 2.931390 2.073515 2.073516 19 H 4.348199 3.157147 3.157147 2.051461 2.051460 20 H 2.172117 3.960609 3.472273 3.937138 4.567963 21 H 2.169960 3.350629 2.752378 2.597895 3.485094 22 H 3.282510 3.472276 3.960620 4.567958 3.937125 23 H 3.286475 2.752340 3.350593 3.485052 2.597850 11 12 13 14 15 11 C 0.000000 12 H 5.445861 0.000000 13 H 5.445863 2.555173 0.000000 14 H 3.935170 2.505027 4.297819 0.000000 15 H 3.935177 4.297817 2.505024 4.773095 0.000000 16 H 3.097104 4.127650 3.315344 4.174385 2.476189 17 H 3.097104 3.315343 4.127651 2.476187 4.174387 18 H 1.101378 5.711344 5.711345 4.089232 4.089238 19 H 1.095780 6.410687 6.410688 4.810959 4.810965 20 H 4.343915 3.339767 4.138888 2.499981 4.172985 21 H 2.856505 4.242800 4.900297 2.511848 4.187966 22 H 4.343897 4.138933 3.339809 4.173008 2.499985 23 H 2.856459 4.900292 4.242801 4.187947 2.511844 16 17 18 19 20 16 H 0.000000 17 H 2.366178 0.000000 18 H 3.878666 3.878666 0.000000 19 H 3.710664 3.710664 1.793487 0.000000 20 H 4.909922 4.309644 3.925823 5.391621 0.000000 21 H 4.416490 3.733427 2.324814 3.815377 1.756529 22 H 4.309652 4.909939 3.925796 5.391600 2.338940 23 H 3.733391 4.416454 2.324775 3.815331 2.930572 21 22 23 21 H 0.000000 22 H 2.930551 0.000000 23 H 2.352689 1.756527 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796239 1.294749 -0.027538 2 6 0 0.692947 0.777238 1.433555 3 6 0 2.020916 0.669315 -0.664091 4 6 0 0.692960 -0.777234 1.433557 5 6 0 2.020915 -0.669315 -0.664089 6 6 0 0.796236 -1.294748 -0.027537 7 6 0 -0.424945 0.775944 -0.828241 8 6 0 -0.424944 -0.775946 -0.828240 9 8 0 -1.682831 -1.146943 -0.258521 10 8 0 -1.682834 1.146940 -0.258525 11 6 0 -2.286274 -0.000002 0.306111 12 1 0 2.826763 -1.277587 -1.065762 13 1 0 2.826763 1.277586 -1.065764 14 1 0 0.821970 -2.386547 -0.052760 15 1 0 0.821974 2.386548 -0.052764 16 1 0 -0.394986 1.183088 -1.842234 17 1 0 -0.394986 -1.183091 -1.842233 18 1 0 -2.163636 0.000000 1.400639 19 1 0 -3.353823 -0.000002 0.058979 20 1 0 1.533807 -1.169459 2.011674 21 1 0 -0.218279 -1.176348 1.887004 22 1 0 1.533767 1.169481 2.011702 23 1 0 -0.218312 1.176341 1.886968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122248 1.1834746 1.0840846 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2155482337 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= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000472 0.000003 Ang= 0.05 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=329173426. 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) = -500.601649186 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 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 0.001103317 -0.000630807 -0.000431114 2 6 0.000142771 -0.000285080 -0.000132101 3 6 -0.000004918 0.001039238 0.000237441 4 6 0.000143450 0.000285378 -0.000132110 5 6 -0.000005499 -0.001039653 0.000237003 6 6 0.001104582 0.000630836 -0.000430609 7 6 -0.000847894 0.001307943 0.000971967 8 6 -0.000848503 -0.001307471 0.000972191 9 8 0.000573257 0.001325134 -0.000627133 10 8 0.000573521 -0.001325323 -0.000626772 11 6 -0.000241680 0.000000318 -0.000633878 12 1 -0.000141425 0.000421598 0.000022078 13 1 -0.000141403 -0.000421678 0.000022093 14 1 -0.000152571 -0.000623307 0.000175880 15 1 -0.000152832 0.000623277 0.000175920 16 1 -0.000102617 0.000269753 -0.000622535 17 1 -0.000102692 -0.000269733 -0.000622493 18 1 0.000013037 0.000000028 0.000814625 19 1 -0.000818263 -0.000000121 0.000057983 20 1 0.000347669 -0.000000934 0.000075415 21 1 -0.000394687 -0.000113610 0.000210377 22 1 0.000348160 0.000000986 0.000074528 23 1 -0.000394780 0.000113228 0.000211245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325323 RMS 0.000571318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000847698 RMS 0.000280310 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5845D-01 Trust test= 1.03D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01275 0.01608 Eigenvalues --- 0.01830 0.01965 0.02789 0.03132 0.03617 Eigenvalues --- 0.04187 0.04409 0.04461 0.04930 0.04962 Eigenvalues --- 0.05197 0.05205 0.05542 0.06548 0.06889 Eigenvalues --- 0.07434 0.07645 0.07759 0.07801 0.08198 Eigenvalues --- 0.08419 0.08735 0.08847 0.10177 0.10267 Eigenvalues --- 0.11828 0.12033 0.12235 0.14979 0.15985 Eigenvalues --- 0.16304 0.19026 0.20822 0.23682 0.24181 Eigenvalues --- 0.25527 0.25787 0.27254 0.27760 0.27804 Eigenvalues --- 0.30070 0.32659 0.32908 0.32942 0.32946 Eigenvalues --- 0.33105 0.33156 0.33255 0.33286 0.33747 Eigenvalues --- 0.34422 0.35746 0.36093 0.36216 0.36672 Eigenvalues --- 0.38224 0.39333 0.51295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60639630D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04148 -0.04148 Iteration 1 RMS(Cart)= 0.00447792 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93564 0.00017 0.00019 0.00071 0.00090 2.93654 R2 2.86354 -0.00027 -0.00026 -0.00097 -0.00122 2.86232 R3 2.92851 0.00079 -0.00002 0.00287 0.00285 2.93136 R4 2.06432 0.00062 -0.00004 0.00164 0.00160 2.06593 R5 2.93753 -0.00007 0.00012 -0.00027 -0.00015 2.93737 R6 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R7 2.06600 0.00046 -0.00011 0.00116 0.00106 2.06706 R8 2.52964 0.00052 0.00019 0.00116 0.00134 2.53099 R9 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R10 2.93564 0.00017 0.00019 0.00071 0.00090 2.93655 R11 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R12 2.06600 0.00046 -0.00011 0.00116 0.00106 2.06706 R13 2.86355 -0.00027 -0.00026 -0.00097 -0.00122 2.86232 R14 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R15 2.92850 0.00079 -0.00002 0.00288 0.00286 2.93136 R16 2.06432 0.00062 -0.00004 0.00164 0.00160 2.06593 R17 2.93265 0.00080 0.00019 0.00304 0.00323 2.93588 R18 2.70204 -0.00045 -0.00062 -0.00178 -0.00240 2.69964 R19 2.06564 0.00068 -0.00003 0.00186 0.00182 2.06746 R20 2.70204 -0.00045 -0.00062 -0.00178 -0.00240 2.69965 R21 2.06564 0.00068 -0.00003 0.00185 0.00182 2.06746 R22 2.67142 -0.00019 -0.00062 -0.00129 -0.00191 2.66951 R23 2.67143 -0.00019 -0.00062 -0.00129 -0.00191 2.66951 R24 2.08130 0.00081 0.00029 0.00268 0.00297 2.08427 R25 2.07072 0.00078 0.00016 0.00243 0.00259 2.07332 A1 1.88740 -0.00024 0.00002 -0.00147 -0.00146 1.88594 A2 1.89868 0.00019 -0.00001 0.00117 0.00116 1.89984 A3 1.93503 -0.00005 0.00002 -0.00152 -0.00150 1.93354 A4 1.85631 0.00006 -0.00021 0.00029 0.00008 1.85638 A5 1.96468 0.00014 0.00012 0.00198 0.00210 1.96677 A6 1.91902 -0.00010 0.00005 -0.00038 -0.00033 1.91869 A7 1.91042 0.00009 0.00004 0.00031 0.00036 1.91078 A8 1.90365 -0.00006 0.00019 -0.00102 -0.00083 1.90282 A9 1.90062 0.00003 -0.00020 0.00087 0.00066 1.90128 A10 1.93777 -0.00005 -0.00007 -0.00145 -0.00152 1.93626 A11 1.94449 -0.00008 -0.00015 0.00018 0.00003 1.94452 A12 1.86583 0.00007 0.00020 0.00112 0.00132 1.86715 A13 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A14 2.12188 0.00026 0.00036 0.00229 0.00265 2.12453 A15 2.16493 -0.00031 -0.00047 -0.00257 -0.00303 2.16189 A16 1.91042 0.00009 0.00004 0.00031 0.00036 1.91078 A17 1.93777 -0.00005 -0.00007 -0.00144 -0.00151 1.93626 A18 1.94449 -0.00008 -0.00015 0.00018 0.00003 1.94452 A19 1.90363 -0.00006 0.00019 -0.00100 -0.00082 1.90281 A20 1.90064 0.00003 -0.00020 0.00086 0.00065 1.90129 A21 1.86583 0.00007 0.00020 0.00112 0.00132 1.86715 A22 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A23 2.16493 -0.00031 -0.00047 -0.00257 -0.00303 2.16189 A24 2.12188 0.00026 0.00036 0.00229 0.00265 2.12453 A25 1.88739 -0.00024 0.00002 -0.00147 -0.00145 1.88594 A26 1.89869 0.00019 -0.00001 0.00117 0.00115 1.89984 A27 1.93503 -0.00005 0.00002 -0.00151 -0.00150 1.93354 A28 1.85631 0.00005 -0.00021 0.00029 0.00008 1.85638 A29 1.96468 0.00014 0.00012 0.00198 0.00210 1.96677 A30 1.91902 -0.00010 0.00005 -0.00038 -0.00033 1.91869 A31 1.91216 -0.00014 0.00006 -0.00055 -0.00049 1.91167 A32 1.98287 0.00068 -0.00011 0.00564 0.00553 1.98840 A33 1.91028 -0.00011 -0.00010 -0.00096 -0.00105 1.90923 A34 1.83326 -0.00041 -0.00010 -0.00176 -0.00187 1.83140 A35 1.95247 0.00016 -0.00030 -0.00113 -0.00143 1.95104 A36 1.87243 -0.00017 0.00054 -0.00124 -0.00070 1.87173 A37 1.91216 -0.00014 0.00006 -0.00055 -0.00049 1.91167 A38 1.98286 0.00068 -0.00011 0.00564 0.00553 1.98840 A39 1.91028 -0.00011 -0.00010 -0.00096 -0.00105 1.90923 A40 1.83326 -0.00041 -0.00010 -0.00176 -0.00187 1.83140 A41 1.95247 0.00016 -0.00030 -0.00113 -0.00143 1.95104 A42 1.87243 -0.00017 0.00054 -0.00124 -0.00070 1.87173 A43 1.90092 0.00085 -0.00010 0.00376 0.00366 1.90458 A44 1.90092 0.00085 -0.00010 0.00376 0.00366 1.90458 A45 1.89284 -0.00082 0.00023 -0.00320 -0.00297 1.88987 A46 1.92772 0.00015 0.00026 0.00034 0.00060 1.92832 A47 1.90264 0.00034 0.00030 0.00267 0.00297 1.90561 A48 1.92773 0.00015 0.00026 0.00034 0.00060 1.92832 A49 1.90264 0.00034 0.00030 0.00267 0.00297 1.90561 A50 1.90986 -0.00017 -0.00131 -0.00274 -0.00405 1.90581 D1 -0.95648 -0.00004 0.00016 -0.00040 -0.00024 -0.95673 D2 1.16676 -0.00008 0.00022 -0.00263 -0.00241 1.16436 D3 -3.08609 -0.00002 0.00045 -0.00137 -0.00092 -3.08701 D4 1.05272 0.00000 -0.00009 -0.00023 -0.00032 1.05240 D5 -3.10722 -0.00005 -0.00003 -0.00245 -0.00248 -3.10970 D6 -1.07689 0.00002 0.00021 -0.00120 -0.00099 -1.07788 D7 -3.11818 -0.00002 -0.00002 -0.00089 -0.00091 -3.11908 D8 -0.99493 -0.00007 0.00004 -0.00312 -0.00307 -0.99800 D9 1.03540 -0.00001 0.00028 -0.00186 -0.00158 1.03382 D10 1.00827 0.00002 -0.00014 0.00049 0.00035 1.00862 D11 -2.11685 0.00006 0.00010 -0.00078 -0.00068 -2.11753 D12 -1.02855 -0.00011 -0.00002 -0.00030 -0.00032 -1.02887 D13 2.12951 -0.00008 0.00022 -0.00157 -0.00135 2.12816 D14 -3.13117 -0.00011 -0.00002 -0.00117 -0.00119 -3.13236 D15 0.02689 -0.00007 0.00022 -0.00244 -0.00222 0.02467 D16 -1.05380 0.00014 0.00008 0.00076 0.00084 -1.05296 D17 0.99027 -0.00005 -0.00008 0.00169 0.00161 0.99188 D18 3.08259 0.00011 0.00047 0.00315 0.00362 3.08621 D19 0.97547 -0.00001 -0.00002 -0.00022 -0.00024 0.97523 D20 3.01953 -0.00020 -0.00018 0.00070 0.00053 3.02006 D21 -1.17133 -0.00004 0.00038 0.00216 0.00254 -1.16879 D22 3.10730 0.00014 0.00003 0.00212 0.00215 3.10945 D23 -1.13182 -0.00005 -0.00013 0.00305 0.00293 -1.12890 D24 0.96050 0.00010 0.00043 0.00451 0.00493 0.96544 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.10253 -0.00005 0.00022 -0.00195 -0.00174 2.10080 D27 -2.10311 -0.00005 0.00033 -0.00139 -0.00106 -2.10417 D28 -2.10259 0.00005 -0.00021 0.00199 0.00178 -2.10081 D29 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D30 2.07750 0.00000 0.00011 0.00059 0.00071 2.07821 D31 2.10306 0.00005 -0.00032 0.00142 0.00110 2.10416 D32 -2.07758 0.00000 -0.00011 -0.00054 -0.00065 -2.07823 D33 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.12466 0.00003 0.00024 -0.00136 -0.00112 -3.12578 D36 3.12466 -0.00003 -0.00024 0.00136 0.00112 3.12578 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95651 0.00004 -0.00016 0.00039 0.00022 0.95673 D39 -1.05270 0.00000 0.00008 0.00022 0.00030 -1.05239 D40 3.11819 0.00003 0.00001 0.00088 0.00089 3.11909 D41 -1.16673 0.00008 -0.00022 0.00260 0.00238 -1.16435 D42 3.10726 0.00005 0.00002 0.00243 0.00245 3.10971 D43 0.99496 0.00007 -0.00005 0.00309 0.00305 0.99800 D44 3.08612 0.00002 -0.00046 0.00135 0.00089 3.08701 D45 1.07692 -0.00002 -0.00021 0.00118 0.00097 1.07789 D46 -1.03538 0.00001 -0.00028 0.00184 0.00156 -1.03382 D47 -1.00828 -0.00002 0.00014 -0.00048 -0.00035 -1.00862 D48 1.02855 0.00011 0.00002 0.00030 0.00032 1.02887 D49 3.13117 0.00011 0.00002 0.00118 0.00120 3.13237 D50 2.11684 -0.00006 -0.00010 0.00079 0.00068 2.11753 D51 -2.12951 0.00008 -0.00022 0.00157 0.00135 -2.12816 D52 -0.02689 0.00007 -0.00022 0.00244 0.00222 -0.02467 D53 1.05379 -0.00014 -0.00008 -0.00076 -0.00084 1.05295 D54 -0.99027 0.00005 0.00008 -0.00169 -0.00161 -0.99188 D55 -3.08260 -0.00011 -0.00047 -0.00314 -0.00362 -3.08622 D56 -0.97547 0.00001 0.00002 0.00022 0.00024 -0.97523 D57 -3.01953 0.00020 0.00018 -0.00071 -0.00053 -3.02006 D58 1.17133 0.00004 -0.00038 -0.00216 -0.00254 1.16879 D59 -3.10730 -0.00014 -0.00003 -0.00212 -0.00215 -3.10945 D60 1.13182 0.00005 0.00013 -0.00305 -0.00292 1.12890 D61 -0.96050 -0.00010 -0.00043 -0.00451 -0.00493 -0.96544 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13596 0.00049 -0.00016 0.00539 0.00522 2.14118 D64 -2.12162 0.00013 0.00028 0.00233 0.00261 -2.11900 D65 -2.13596 -0.00049 0.00016 -0.00538 -0.00522 -2.14118 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02561 -0.00036 0.00044 -0.00305 -0.00261 2.02300 D68 2.12162 -0.00013 -0.00028 -0.00233 -0.00262 2.11900 D69 -2.02561 0.00036 -0.00044 0.00305 0.00261 -2.02300 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88973 0.00007 0.00030 -0.00222 -0.00192 -1.89165 D72 0.19976 0.00000 0.00024 -0.00090 -0.00066 0.19910 D73 2.27979 -0.00010 0.00011 -0.00369 -0.00358 2.27621 D74 1.88973 -0.00007 -0.00030 0.00222 0.00192 1.89165 D75 -0.19976 0.00000 -0.00024 0.00090 0.00066 -0.19910 D76 -2.27979 0.00010 -0.00011 0.00369 0.00358 -2.27621 D77 0.33400 -0.00015 0.00047 -0.00214 -0.00167 0.33233 D78 -1.78077 0.00009 -0.00014 -0.00073 -0.00088 -1.78165 D79 2.40344 -0.00002 0.00113 0.00074 0.00187 2.40531 D80 -0.33400 0.00015 -0.00047 0.00215 0.00167 -0.33233 D81 1.78076 -0.00009 0.00014 0.00074 0.00088 1.78165 D82 -2.40344 0.00002 -0.00113 -0.00074 -0.00187 -2.40531 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.025856 0.001800 NO RMS Displacement 0.004475 0.001200 NO Predicted change in Energy=-3.069721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339595 2.051831 0.003792 2 6 0 0.242975 1.533624 1.465604 3 6 0 1.561476 1.426135 -0.636325 4 6 0 0.243000 -0.020767 1.465591 5 6 0 1.561496 0.086794 -0.636336 6 6 0 0.339632 -0.538948 0.003771 7 6 0 -0.885574 1.533229 -0.793872 8 6 0 -0.885550 -0.020370 -0.793885 9 8 0 -2.144072 -0.388486 -0.226889 10 8 0 -2.144107 1.901297 -0.226870 11 6 0 -2.750718 0.756392 0.335965 12 1 0 2.366941 -0.518500 -1.042187 13 1 0 2.366905 2.031458 -1.042166 14 1 0 0.364247 -1.631662 -0.019632 15 1 0 0.364177 3.144545 -0.019594 16 1 0 -0.856211 1.939291 -1.809354 17 1 0 -0.856176 -0.426414 -1.809374 18 1 0 -2.632149 0.756384 1.432522 19 1 0 -3.819648 0.756378 0.088719 20 1 0 1.088244 -0.411570 2.038904 21 1 0 -0.666122 -0.420125 1.924389 22 1 0 1.088200 1.924446 2.038930 23 1 0 -0.666164 1.932946 1.924400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553952 0.000000 3 C 1.514675 2.483567 0.000000 4 C 2.538080 1.554390 2.872273 0.000000 5 C 2.400870 2.872275 1.339341 2.483566 0.000000 6 C 2.590779 2.538080 2.400870 1.553953 1.514676 7 C 1.551210 2.525639 2.454454 2.965427 2.846953 8 C 2.535998 2.965427 2.846953 2.525640 2.454453 9 O 3.489550 3.501004 4.146273 2.949207 3.758294 10 O 2.498927 2.949205 3.758294 3.501005 4.146272 11 C 3.367274 3.292776 4.470898 3.292777 4.470897 12 H 3.436685 3.874463 2.143619 3.323826 1.086204 13 H 2.281322 3.323827 1.086204 3.874460 2.143618 14 H 3.683649 3.498523 3.341225 2.194441 2.183304 15 H 1.093241 2.194441 2.183304 3.498523 3.341225 16 H 2.174883 3.478236 2.735788 3.971820 3.263896 17 H 3.295320 3.971820 3.263897 3.478237 2.735788 18 H 3.542698 2.978511 4.723895 2.978513 4.723894 19 H 4.357145 4.359452 5.470901 4.359454 5.470901 20 H 3.281844 2.197028 3.279933 1.093550 2.762109 21 H 3.287966 2.203196 3.863693 1.093840 3.431699 22 H 2.172193 1.093550 2.762118 2.197028 3.279943 23 H 2.171271 1.093840 3.431698 2.203197 3.863692 6 7 8 9 10 6 C 0.000000 7 C 2.535997 0.000000 8 C 1.551209 1.553599 0.000000 9 O 2.498925 2.366068 1.428591 0.000000 10 O 3.489548 1.428590 2.366067 2.289782 0.000000 11 C 3.367272 2.314902 2.314902 1.412645 1.412646 12 H 2.281322 3.853583 3.299771 4.585942 5.183600 13 H 3.436686 3.299772 3.853584 5.183601 4.585943 14 H 1.093241 3.489704 2.181220 2.807153 4.337808 15 H 3.683649 2.181220 3.489704 4.337810 2.807155 16 H 3.295319 1.094053 2.207331 3.095372 2.040680 17 H 2.174882 2.207331 1.094053 2.040680 3.095371 18 H 3.542696 2.934423 2.934423 2.074268 2.074269 19 H 4.357143 3.160895 3.160895 2.053747 2.053746 20 H 2.172191 3.962678 3.474708 3.947432 4.575060 21 H 2.171275 3.354503 2.756259 2.610236 3.493043 22 H 3.281850 3.474709 3.962681 4.575060 3.947429 23 H 3.287963 2.756250 3.354496 3.493036 2.610226 11 12 13 14 15 11 C 0.000000 12 H 5.451155 0.000000 13 H 5.451156 2.549958 0.000000 14 H 3.941098 2.509090 4.298216 0.000000 15 H 3.941101 4.298216 2.509090 4.776207 0.000000 16 H 3.096902 4.125286 3.314445 4.176640 2.478956 17 H 3.096901 3.314444 4.125287 2.478957 4.176640 18 H 1.102949 5.721924 5.721925 4.097548 4.097551 19 H 1.097151 6.417020 6.417021 4.818657 4.818658 20 H 4.359102 3.337608 4.134774 2.500073 4.172247 21 H 2.872773 4.243787 4.899996 2.511712 4.188969 22 H 4.359098 4.134785 3.337618 4.172252 2.500075 23 H 2.872764 4.899996 4.243787 4.188966 2.511711 16 17 18 19 20 16 H 0.000000 17 H 2.365705 0.000000 18 H 3.881106 3.881105 0.000000 19 H 3.712671 3.712671 1.793310 0.000000 20 H 4.910860 4.311639 3.946281 5.408764 0.000000 21 H 4.420838 3.738602 2.343366 3.833871 1.758120 22 H 4.311641 4.910864 3.946276 5.408759 2.336016 23 H 3.738593 4.420831 2.343360 3.833861 2.930498 21 22 23 21 H 0.000000 22 H 2.930491 0.000000 23 H 2.353071 1.758120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797695 1.295390 -0.028352 2 6 0 0.702711 0.777198 1.433572 3 6 0 2.018847 0.669669 -0.669837 4 6 0 0.702713 -0.777193 1.433574 5 6 0 2.018846 -0.669672 -0.669835 6 6 0 0.797693 -1.295389 -0.028349 7 6 0 -0.428377 0.776799 -0.824634 8 6 0 -0.428377 -0.776801 -0.824632 9 8 0 -1.686267 -1.144892 -0.256218 10 8 0 -1.686266 1.144891 -0.256221 11 6 0 -2.292262 0.000000 0.307306 12 1 0 2.823826 -1.274981 -1.076586 13 1 0 2.823828 1.274976 -1.076589 14 1 0 0.822266 -2.388103 -0.051769 15 1 0 0.822268 2.388103 -0.051777 16 1 0 -0.400149 1.182850 -1.840152 17 1 0 -0.400150 -1.182855 -1.840150 18 1 0 -2.172460 0.000001 1.403729 19 1 0 -3.361469 0.000001 0.061263 20 1 0 1.548594 -1.168004 2.005940 21 1 0 -0.205900 -1.176533 1.893397 22 1 0 1.548586 1.168013 2.005944 23 1 0 -0.205906 1.176538 1.893386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123607 1.1802836 1.0817110 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8485353595 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= 225 RedAO= T EigKep= 6.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001382 0.000001 Ang= 0.16 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=329173426. 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) = -500.601675063 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0092 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 0.000168308 -0.000124595 -0.000055997 2 6 -0.000078634 -0.000168869 -0.000139903 3 6 -0.000099951 0.000009597 0.000014912 4 6 -0.000078615 0.000168951 -0.000139993 5 6 -0.000100124 -0.000009706 0.000014960 6 6 0.000168999 0.000124560 -0.000055737 7 6 -0.000187169 0.000352564 0.000078684 8 6 -0.000187639 -0.000352395 0.000078636 9 8 0.000263370 -0.000243644 -0.000157401 10 8 0.000263311 0.000243543 -0.000157219 11 6 0.000018298 0.000000208 0.000542612 12 1 -0.000055136 0.000050542 0.000019588 13 1 -0.000055132 -0.000050529 0.000019583 14 1 -0.000030031 -0.000079694 0.000042511 15 1 -0.000029979 0.000079698 0.000042559 16 1 -0.000017063 0.000117617 -0.000053680 17 1 -0.000017017 -0.000117669 -0.000053664 18 1 0.000140333 0.000000019 0.000025381 19 1 0.000101700 -0.000000038 -0.000265129 20 1 0.000036061 -0.000069137 0.000022324 21 1 -0.000130057 -0.000010054 0.000077352 22 1 0.000036194 0.000069222 0.000022114 23 1 -0.000130026 0.000009812 0.000077508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542612 RMS 0.000141441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349494 RMS 0.000090141 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.07D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.5146D-02 Trust test= 8.43D-01 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01276 0.01609 Eigenvalues --- 0.01827 0.01991 0.02939 0.03132 0.03612 Eigenvalues --- 0.04190 0.04417 0.04513 0.04908 0.04932 Eigenvalues --- 0.05185 0.05197 0.05691 0.06541 0.06901 Eigenvalues --- 0.07433 0.07645 0.07760 0.07809 0.08075 Eigenvalues --- 0.08172 0.08855 0.09442 0.10260 0.10283 Eigenvalues --- 0.11816 0.12000 0.12220 0.14551 0.15987 Eigenvalues --- 0.16323 0.19030 0.21000 0.24087 0.24193 Eigenvalues --- 0.25578 0.25789 0.27742 0.27806 0.28263 Eigenvalues --- 0.30296 0.32518 0.32908 0.32942 0.32948 Eigenvalues --- 0.33045 0.33133 0.33156 0.33286 0.33459 Eigenvalues --- 0.33865 0.35281 0.36083 0.36216 0.36237 Eigenvalues --- 0.38397 0.39335 0.51114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83404343D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85485 0.16038 -0.01523 Iteration 1 RMS(Cart)= 0.00203078 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93654 -0.00002 -0.00006 -0.00001 -0.00007 2.93647 R2 2.86232 -0.00011 0.00008 -0.00054 -0.00046 2.86186 R3 2.93136 -0.00020 -0.00042 0.00018 -0.00024 2.93112 R4 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R5 2.93737 -0.00008 0.00007 -0.00035 -0.00028 2.93709 R6 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R7 2.06706 0.00014 -0.00019 0.00064 0.00044 2.06750 R8 2.53099 0.00003 -0.00013 -0.00001 -0.00013 2.53085 R9 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R10 2.93655 -0.00002 -0.00006 -0.00001 -0.00007 2.93647 R11 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R12 2.06706 0.00014 -0.00019 0.00063 0.00044 2.06750 R13 2.86232 -0.00011 0.00008 -0.00054 -0.00046 2.86186 R14 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R15 2.93136 -0.00020 -0.00042 0.00019 -0.00024 2.93112 R16 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R17 2.93588 0.00035 -0.00040 0.00220 0.00180 2.93768 R18 2.69964 -0.00035 0.00012 -0.00085 -0.00073 2.69892 R19 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R20 2.69965 -0.00035 0.00012 -0.00085 -0.00073 2.69892 R21 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R22 2.66951 0.00020 0.00005 0.00029 0.00034 2.66985 R23 2.66951 0.00020 0.00005 0.00029 0.00034 2.66985 R24 2.08427 0.00004 -0.00032 0.00056 0.00024 2.08451 R25 2.07332 -0.00004 -0.00032 0.00035 0.00004 2.07335 A1 1.88594 0.00004 0.00022 0.00041 0.00062 1.88656 A2 1.89984 -0.00010 -0.00017 -0.00087 -0.00105 1.89879 A3 1.93354 0.00000 0.00022 -0.00063 -0.00041 1.93313 A4 1.85638 0.00002 -0.00009 0.00045 0.00036 1.85674 A5 1.96677 0.00004 -0.00026 0.00079 0.00053 1.96731 A6 1.91869 0.00000 0.00007 -0.00015 -0.00008 1.91861 A7 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A8 1.90282 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A9 1.90128 0.00002 -0.00017 0.00039 0.00021 1.90150 A10 1.93626 -0.00001 0.00019 0.00014 0.00033 1.93659 A11 1.94452 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A12 1.86715 0.00000 -0.00012 0.00010 -0.00001 1.86714 A13 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A14 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A15 2.16189 -0.00002 0.00027 -0.00057 -0.00030 2.16159 A16 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A17 1.93626 -0.00001 0.00019 0.00014 0.00033 1.93659 A18 1.94452 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A19 1.90281 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A20 1.90129 0.00002 -0.00017 0.00038 0.00021 1.90150 A21 1.86715 0.00000 -0.00012 0.00010 -0.00001 1.86714 A22 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A23 2.16189 -0.00002 0.00027 -0.00057 -0.00030 2.16159 A24 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A25 1.88594 0.00004 0.00022 0.00041 0.00063 1.88656 A26 1.89984 -0.00010 -0.00017 -0.00088 -0.00105 1.89879 A27 1.93354 0.00000 0.00022 -0.00063 -0.00041 1.93313 A28 1.85638 0.00002 -0.00009 0.00045 0.00036 1.85674 A29 1.96677 0.00004 -0.00026 0.00079 0.00053 1.96731 A30 1.91869 0.00000 0.00007 -0.00015 -0.00008 1.91861 A31 1.91167 -0.00002 0.00009 -0.00034 -0.00025 1.91142 A32 1.98840 -0.00017 -0.00084 -0.00036 -0.00121 1.98719 A33 1.90923 0.00007 0.00012 0.00031 0.00043 1.90965 A34 1.83140 0.00009 0.00023 -0.00040 -0.00016 1.83123 A35 1.95104 0.00001 0.00010 0.00088 0.00098 1.95202 A36 1.87173 0.00003 0.00030 -0.00007 0.00023 1.87196 A37 1.91167 -0.00002 0.00009 -0.00034 -0.00025 1.91142 A38 1.98840 -0.00017 -0.00084 -0.00036 -0.00121 1.98719 A39 1.90923 0.00007 0.00012 0.00031 0.00042 1.90966 A40 1.83140 0.00009 0.00023 -0.00040 -0.00016 1.83123 A41 1.95104 0.00001 0.00010 0.00088 0.00098 1.95202 A42 1.87173 0.00003 0.00030 -0.00007 0.00023 1.87196 A43 1.90458 -0.00020 -0.00057 0.00028 -0.00029 1.90429 A44 1.90458 -0.00020 -0.00057 0.00028 -0.00029 1.90429 A45 1.88987 0.00019 0.00051 -0.00050 0.00002 1.88989 A46 1.92832 -0.00003 0.00001 0.00037 0.00038 1.92871 A47 1.90561 -0.00017 -0.00032 -0.00087 -0.00119 1.90442 A48 1.92832 -0.00003 0.00001 0.00037 0.00038 1.92871 A49 1.90561 -0.00017 -0.00032 -0.00087 -0.00119 1.90442 A50 1.90581 0.00021 0.00011 0.00144 0.00154 1.90735 D1 -0.95673 0.00008 0.00009 0.00057 0.00066 -0.95606 D2 1.16436 0.00006 0.00043 0.00052 0.00095 1.16531 D3 -3.08701 0.00005 0.00030 0.00059 0.00089 -3.08612 D4 1.05240 0.00007 0.00001 0.00086 0.00087 1.05327 D5 -3.10970 0.00006 0.00035 0.00081 0.00116 -3.10854 D6 -1.07788 0.00005 0.00022 0.00087 0.00109 -1.07679 D7 -3.11908 0.00000 0.00013 -0.00029 -0.00016 -3.11925 D8 -0.99800 -0.00001 0.00046 -0.00034 0.00012 -0.99788 D9 1.03382 -0.00002 0.00033 -0.00027 0.00006 1.03388 D10 1.00862 -0.00009 -0.00010 -0.00060 -0.00070 1.00793 D11 -2.11753 -0.00006 0.00014 -0.00109 -0.00095 -2.11848 D12 -1.02887 0.00000 0.00004 -0.00001 0.00003 -1.02884 D13 2.12816 0.00003 0.00028 -0.00050 -0.00023 2.12794 D14 -3.13236 -0.00004 0.00017 -0.00059 -0.00043 -3.13279 D15 0.02467 -0.00001 0.00040 -0.00108 -0.00068 0.02399 D16 -1.05296 -0.00004 -0.00009 -0.00056 -0.00065 -1.05361 D17 0.99188 -0.00005 -0.00026 -0.00152 -0.00178 0.99010 D18 3.08621 -0.00007 -0.00035 -0.00163 -0.00198 3.08423 D19 0.97523 -0.00003 0.00003 -0.00028 -0.00025 0.97497 D20 3.02006 -0.00004 -0.00014 -0.00124 -0.00139 3.01868 D21 -1.16879 -0.00007 -0.00023 -0.00136 -0.00158 -1.17037 D22 3.10945 0.00003 -0.00030 0.00087 0.00057 3.11002 D23 -1.12890 0.00002 -0.00047 -0.00009 -0.00057 -1.12946 D24 0.96544 -0.00001 -0.00056 -0.00020 -0.00076 0.96467 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10080 -0.00003 0.00033 -0.00042 -0.00009 2.10071 D27 -2.10417 -0.00004 0.00027 -0.00039 -0.00011 -2.10428 D28 -2.10081 0.00003 -0.00034 0.00043 0.00010 -2.10071 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.07821 -0.00001 -0.00006 0.00004 -0.00002 2.07819 D31 2.10416 0.00004 -0.00028 0.00040 0.00012 2.10428 D32 -2.07823 0.00001 0.00006 -0.00003 0.00003 -2.07820 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.12578 0.00003 0.00025 -0.00051 -0.00026 -3.12604 D36 3.12578 -0.00003 -0.00025 0.00051 0.00026 3.12604 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95673 -0.00008 -0.00009 -0.00058 -0.00067 0.95606 D39 -1.05239 -0.00007 -0.00001 -0.00086 -0.00087 -1.05327 D40 3.11909 0.00000 -0.00012 0.00028 0.00016 3.11925 D41 -1.16435 -0.00006 -0.00043 -0.00053 -0.00095 -1.16531 D42 3.10971 -0.00006 -0.00035 -0.00081 -0.00116 3.10855 D43 0.99800 0.00001 -0.00046 0.00033 -0.00013 0.99788 D44 3.08701 -0.00005 -0.00030 -0.00059 -0.00089 3.08612 D45 1.07789 -0.00005 -0.00022 -0.00088 -0.00110 1.07679 D46 -1.03382 0.00002 -0.00033 0.00027 -0.00006 -1.03388 D47 -1.00862 0.00009 0.00010 0.00060 0.00070 -1.00793 D48 1.02887 0.00000 -0.00004 0.00001 -0.00003 1.02884 D49 3.13237 0.00004 -0.00017 0.00059 0.00042 3.13279 D50 2.11753 0.00006 -0.00014 0.00109 0.00095 2.11848 D51 -2.12816 -0.00003 -0.00028 0.00050 0.00023 -2.12794 D52 -0.02467 0.00001 -0.00040 0.00108 0.00068 -0.02399 D53 1.05295 0.00004 0.00009 0.00056 0.00065 1.05361 D54 -0.99188 0.00005 0.00026 0.00152 0.00178 -0.99010 D55 -3.08622 0.00007 0.00035 0.00163 0.00198 -3.08423 D56 -0.97523 0.00003 -0.00003 0.00028 0.00025 -0.97497 D57 -3.02006 0.00004 0.00014 0.00124 0.00139 -3.01868 D58 1.16879 0.00007 0.00023 0.00136 0.00159 1.17037 D59 -3.10945 -0.00003 0.00030 -0.00087 -0.00057 -3.11002 D60 1.12890 -0.00002 0.00047 0.00009 0.00057 1.12946 D61 -0.96544 0.00001 0.00056 0.00021 0.00077 -0.96467 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.14118 -0.00017 -0.00082 -0.00086 -0.00167 2.13951 D64 -2.11900 -0.00007 -0.00028 -0.00074 -0.00101 -2.12001 D65 -2.14118 0.00017 0.00082 0.00086 0.00167 -2.13951 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02300 0.00010 0.00054 0.00012 0.00066 2.02366 D68 2.11900 0.00007 0.00028 0.00073 0.00101 2.12001 D69 -2.02300 -0.00010 -0.00054 -0.00012 -0.00066 -2.02366 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89165 0.00010 0.00039 0.00207 0.00246 -1.88919 D72 0.19910 0.00003 0.00018 0.00118 0.00137 0.20047 D73 2.27621 0.00010 0.00056 0.00196 0.00252 2.27873 D74 1.89165 -0.00010 -0.00039 -0.00207 -0.00246 1.88919 D75 -0.19910 -0.00003 -0.00018 -0.00118 -0.00137 -0.20047 D76 -2.27621 -0.00010 -0.00056 -0.00196 -0.00252 -2.27873 D77 0.33233 0.00008 0.00042 0.00194 0.00236 0.33468 D78 -1.78165 0.00002 0.00008 0.00157 0.00164 -1.78000 D79 2.40531 -0.00011 0.00014 0.00012 0.00026 2.40557 D80 -0.33233 -0.00008 -0.00042 -0.00194 -0.00236 -0.33468 D81 1.78165 -0.00002 -0.00008 -0.00157 -0.00164 1.78000 D82 -2.40531 0.00011 -0.00014 -0.00012 -0.00026 -2.40557 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012553 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-3.838106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339720 2.051898 0.003035 2 6 0 0.240669 1.533549 1.464592 3 6 0 1.561758 1.426100 -0.636110 4 6 0 0.240693 -0.020692 1.464580 5 6 0 1.561778 0.086830 -0.636121 6 6 0 0.339759 -0.539016 0.003015 7 6 0 -0.885217 1.533706 -0.795005 8 6 0 -0.885193 -0.020847 -0.795017 9 8 0 -2.142654 -0.388636 -0.226426 10 8 0 -2.142688 1.901447 -0.226408 11 6 0 -2.747290 0.756392 0.338726 12 1 0 2.367465 -0.518132 -1.041676 13 1 0 2.367427 2.031092 -1.041655 14 1 0 0.364219 -1.631894 -0.019798 15 1 0 0.364147 3.144777 -0.019761 16 1 0 -0.856581 1.940829 -1.810276 17 1 0 -0.856546 -0.427953 -1.810295 18 1 0 -2.625506 0.756385 1.435056 19 1 0 -3.816577 0.756378 0.092948 20 1 0 1.085003 -0.411872 2.039208 21 1 0 -0.669460 -0.419785 1.922123 22 1 0 1.084965 1.924746 2.039229 23 1 0 -0.669497 1.932606 1.922139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553913 0.000000 3 C 1.514433 2.483903 0.000000 4 C 2.538021 1.554241 2.872511 0.000000 5 C 2.400717 2.872512 1.339271 2.483902 0.000000 6 C 2.590914 2.538021 2.400717 1.553913 1.514433 7 C 1.551084 2.524559 2.454488 2.964717 2.847188 8 C 2.536449 2.964717 2.847188 2.524559 2.454488 9 O 3.488702 3.497794 4.145332 2.945373 3.757224 10 O 2.497525 2.945373 3.757224 3.497794 4.145332 11 C 3.364618 3.286251 4.468412 3.286251 4.468412 12 H 3.436310 3.874795 2.143288 3.324444 1.086087 13 H 2.281098 3.324444 1.086087 3.874794 2.143288 14 H 3.683944 3.498386 3.341447 2.194221 2.183578 15 H 1.093390 2.194222 2.183578 3.498386 3.341447 16 H 2.175217 3.477729 2.737147 3.971933 3.265642 17 H 3.296799 3.971934 3.265642 3.477729 2.737148 18 H 3.538588 2.969817 4.719262 2.969818 4.719261 19 H 4.354453 4.352774 5.468687 4.352775 5.468687 20 H 3.282013 2.197213 3.280665 1.093653 2.762861 21 H 3.287941 2.202993 3.863959 1.094074 3.432156 22 H 2.172013 1.093653 2.762864 2.197213 3.280668 23 H 2.171569 1.094074 3.432155 2.202994 3.863959 6 7 8 9 10 6 C 0.000000 7 C 2.536449 0.000000 8 C 1.551083 1.554553 0.000000 9 O 2.497524 2.366396 1.428206 0.000000 10 O 3.488701 1.428206 2.366396 2.290084 0.000000 11 C 3.364617 2.314493 2.314493 1.412823 1.412824 12 H 2.281098 3.853676 3.299684 4.585038 5.182712 13 H 3.436310 3.299685 3.853677 5.182713 4.585038 14 H 1.093390 3.490423 2.181161 2.805850 4.337254 15 H 3.683944 2.181161 3.490423 4.337254 2.805850 16 H 3.296798 1.094232 2.209014 3.096606 2.040652 17 H 2.175217 2.209014 1.094232 2.040652 3.096606 18 H 3.538587 2.933600 2.933600 2.074787 2.074787 19 H 4.354452 3.159995 3.159996 2.053065 2.053065 20 H 2.172012 3.962297 3.473817 3.943526 4.571920 21 H 2.171570 3.353425 2.754731 2.605289 3.489227 22 H 3.282015 3.473817 3.962298 4.571920 3.943525 23 H 3.287941 2.754729 3.353423 3.489224 2.605286 11 12 13 14 15 11 C 0.000000 12 H 5.448912 0.000000 13 H 5.448912 2.549223 0.000000 14 H 3.938773 2.509521 4.298197 0.000000 15 H 3.938773 4.298197 2.509521 4.776671 0.000000 16 H 3.097721 4.126949 3.315593 4.178577 2.479035 17 H 3.097721 3.315593 4.126949 2.479036 4.178577 18 H 1.103074 5.717373 5.717373 4.093767 4.093768 19 H 1.097170 6.415148 6.415148 4.816182 4.816182 20 H 4.352349 3.338839 4.135747 2.499497 4.172378 21 H 2.864946 4.244607 4.900353 2.511724 4.188718 22 H 4.352348 4.135751 3.338842 4.172380 2.499498 23 H 2.864943 4.900353 4.244607 4.188717 2.511723 16 17 18 19 20 16 H 0.000000 17 H 2.368782 0.000000 18 H 3.881260 3.881260 0.000000 19 H 3.713052 3.713052 1.794409 0.000000 20 H 4.911565 4.311443 3.936712 5.401686 0.000000 21 H 4.420216 3.737112 2.333822 3.825387 1.758383 22 H 4.311443 4.911567 3.936710 5.401685 2.336619 23 H 3.737110 4.420214 2.333820 3.825384 2.930624 21 22 23 21 H 0.000000 22 H 2.930622 0.000000 23 H 2.352391 1.758382 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797589 1.295457 -0.028120 2 6 0 0.698529 0.777109 1.433437 3 6 0 2.019617 0.669640 -0.667265 4 6 0 0.698530 -0.777132 1.433425 5 6 0 2.019617 -0.669630 -0.667276 6 6 0 0.797588 -1.295457 -0.028141 7 6 0 -0.427356 0.777283 -0.826160 8 6 0 -0.427356 -0.777270 -0.826173 9 8 0 -1.684822 -1.145040 -0.257581 10 8 0 -1.684822 1.145044 -0.257563 11 6 0 -2.289441 -0.000003 0.307570 12 1 0 2.825295 -1.274603 -1.072831 13 1 0 2.825295 1.274620 -1.072811 14 1 0 0.822032 -2.388335 -0.050953 15 1 0 0.822032 2.388336 -0.050916 16 1 0 -0.398714 1.184406 -1.841431 17 1 0 -0.398715 -1.184376 -1.841450 18 1 0 -2.167657 -0.000011 1.403901 19 1 0 -3.358728 0.000000 0.061793 20 1 0 1.542834 -1.168325 2.008053 21 1 0 -0.211629 -1.176211 1.890967 22 1 0 1.542831 1.168294 2.008073 23 1 0 -0.211631 1.176180 1.890984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121933 1.1815909 1.0826877 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9822304799 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000544 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.601678779 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0092 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 0.000073752 -0.000030924 -0.000026713 2 6 0.000002566 -0.000055597 0.000022488 3 6 -0.000067999 0.000044840 0.000039498 4 6 0.000002558 0.000055594 0.000022445 5 6 -0.000068120 -0.000044887 0.000039507 6 6 0.000074105 0.000030916 -0.000026568 7 6 -0.000044238 0.000085709 -0.000020522 8 6 -0.000044538 -0.000085634 -0.000020584 9 8 0.000064561 -0.000089248 -0.000085211 10 8 0.000064454 0.000089163 -0.000085141 11 6 -0.000233379 0.000000122 0.000213266 12 1 -0.000002027 -0.000009261 -0.000004360 13 1 -0.000002034 0.000009275 -0.000004362 14 1 -0.000001016 0.000014605 0.000004261 15 1 -0.000000960 -0.000014599 0.000004300 16 1 -0.000021405 -0.000012203 0.000027723 17 1 -0.000021367 0.000012176 0.000027731 18 1 0.000063121 -0.000000004 -0.000113568 19 1 0.000089463 -0.000000016 -0.000031323 20 1 -0.000011347 -0.000011058 0.000018642 21 1 0.000047570 -0.000009406 -0.000010058 22 1 -0.000011316 0.000011080 0.000018588 23 1 0.000047596 0.000009356 -0.000010039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233379 RMS 0.000057915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106875 RMS 0.000024972 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.72D-06 DEPred=-3.84D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2596D-02 Trust test= 9.68D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01255 0.01609 Eigenvalues --- 0.01826 0.01990 0.02968 0.03134 0.03613 Eigenvalues --- 0.04188 0.04418 0.04567 0.04932 0.05023 Eigenvalues --- 0.05178 0.05195 0.05804 0.06543 0.06919 Eigenvalues --- 0.07428 0.07646 0.07761 0.07816 0.08173 Eigenvalues --- 0.08760 0.08865 0.09220 0.10260 0.10328 Eigenvalues --- 0.11812 0.12000 0.12220 0.14491 0.15987 Eigenvalues --- 0.16314 0.19030 0.20493 0.23527 0.24190 Eigenvalues --- 0.25525 0.25789 0.27729 0.27807 0.28699 Eigenvalues --- 0.29834 0.32495 0.32908 0.32938 0.32942 Eigenvalues --- 0.33140 0.33156 0.33286 0.33336 0.33842 Eigenvalues --- 0.34821 0.35355 0.36080 0.36216 0.36659 Eigenvalues --- 0.37342 0.39331 0.51119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.06380455D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00601 -0.00504 -0.00984 0.00887 Iteration 1 RMS(Cart)= 0.00023538 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93655 R2 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R3 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R4 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R5 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R6 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R7 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R8 2.53085 0.00001 -0.00004 0.00008 0.00004 2.53090 R9 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R10 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93655 R11 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R12 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R13 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R14 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R15 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R16 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R17 2.93768 0.00008 -0.00003 0.00036 0.00033 2.93801 R18 2.69892 -0.00004 0.00013 -0.00027 -0.00015 2.69877 R19 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R20 2.69892 -0.00004 0.00013 -0.00027 -0.00015 2.69877 R21 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R22 2.66985 0.00009 0.00013 0.00018 0.00032 2.67017 R23 2.66985 0.00009 0.00013 0.00018 0.00032 2.67017 R24 2.08451 -0.00011 -0.00006 -0.00025 -0.00031 2.08420 R25 2.07335 -0.00008 -0.00003 -0.00021 -0.00024 2.07311 A1 1.88656 -0.00002 0.00000 -0.00004 -0.00005 1.88652 A2 1.89879 0.00004 0.00000 0.00027 0.00027 1.89906 A3 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A4 1.85674 0.00000 0.00005 -0.00013 -0.00008 1.85666 A5 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96732 A6 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A7 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A8 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A9 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A10 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A11 1.94417 0.00002 0.00003 0.00011 0.00014 1.94432 A12 1.86714 -0.00001 -0.00004 -0.00020 -0.00024 1.86689 A13 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A14 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12462 A15 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16165 A16 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A17 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A18 1.94417 0.00002 0.00003 0.00011 0.00014 1.94432 A19 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A20 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A21 1.86714 -0.00001 -0.00004 -0.00020 -0.00024 1.86689 A22 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A23 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16165 A24 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12462 A25 1.88656 -0.00002 0.00000 -0.00004 -0.00005 1.88652 A26 1.89879 0.00004 0.00000 0.00027 0.00027 1.89906 A27 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A28 1.85674 0.00000 0.00005 -0.00013 -0.00008 1.85666 A29 1.96731 0.00000 -0.00002 0.00004 0.00001 1.96732 A30 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A31 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A32 1.98719 0.00001 0.00002 0.00013 0.00015 1.98734 A33 1.90965 0.00001 0.00002 0.00009 0.00011 1.90977 A34 1.83123 0.00002 0.00002 0.00003 0.00005 1.83128 A35 1.95202 0.00001 0.00007 -0.00005 0.00001 1.95203 A36 1.87196 -0.00002 -0.00012 -0.00010 -0.00021 1.87175 A37 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A38 1.98719 0.00001 0.00002 0.00013 0.00015 1.98734 A39 1.90966 0.00001 0.00002 0.00009 0.00011 1.90977 A40 1.83123 0.00002 0.00002 0.00003 0.00005 1.83128 A41 1.95202 0.00001 0.00007 -0.00005 0.00001 1.95203 A42 1.87196 -0.00002 -0.00012 -0.00010 -0.00021 1.87175 A43 1.90429 -0.00001 0.00002 -0.00014 -0.00011 1.90417 A44 1.90429 -0.00001 0.00002 -0.00014 -0.00011 1.90417 A45 1.88989 0.00000 -0.00005 0.00003 -0.00002 1.88987 A46 1.92871 -0.00002 -0.00005 -0.00018 -0.00023 1.92847 A47 1.90442 -0.00001 -0.00007 -0.00008 -0.00015 1.90427 A48 1.92871 -0.00002 -0.00005 -0.00018 -0.00023 1.92847 A49 1.90442 -0.00001 -0.00007 -0.00008 -0.00015 1.90427 A50 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 D1 -0.95606 0.00000 -0.00003 0.00000 -0.00003 -0.95609 D2 1.16531 0.00000 -0.00004 0.00015 0.00010 1.16541 D3 -3.08612 -0.00002 -0.00009 -0.00008 -0.00017 -3.08629 D4 1.05327 0.00000 0.00002 -0.00004 -0.00002 1.05325 D5 -3.10854 0.00001 0.00001 0.00011 0.00012 -3.10842 D6 -1.07679 -0.00001 -0.00004 -0.00012 -0.00015 -1.07694 D7 -3.11925 0.00001 0.00000 0.00004 0.00005 -3.11920 D8 -0.99788 0.00001 -0.00001 0.00019 0.00018 -0.99769 D9 1.03388 0.00000 -0.00006 -0.00003 -0.00009 1.03379 D10 1.00793 0.00001 0.00003 0.00002 0.00005 1.00797 D11 -2.11848 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D12 -1.02884 -0.00002 0.00000 -0.00020 -0.00020 -1.02904 D13 2.12794 -0.00002 -0.00005 -0.00028 -0.00033 2.12761 D14 -3.13279 0.00000 0.00000 -0.00011 -0.00011 -3.13289 D15 0.02399 0.00000 -0.00005 -0.00018 -0.00024 0.02375 D16 -1.05361 0.00001 -0.00002 0.00010 0.00008 -1.05353 D17 0.99010 0.00002 0.00001 0.00014 0.00015 0.99025 D18 3.08423 0.00001 -0.00011 0.00017 0.00006 3.08429 D19 0.97497 0.00000 0.00000 0.00011 0.00011 0.97509 D20 3.01868 0.00002 0.00003 0.00016 0.00019 3.01886 D21 -1.17037 0.00001 -0.00009 0.00018 0.00010 -1.17028 D22 3.11002 0.00000 0.00000 0.00006 0.00006 3.11008 D23 -1.12946 0.00001 0.00003 0.00010 0.00013 -1.12933 D24 0.96467 0.00000 -0.00009 0.00013 0.00004 0.96471 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10071 0.00001 -0.00005 0.00019 0.00014 2.10085 D27 -2.10428 0.00000 -0.00007 0.00005 -0.00002 -2.10430 D28 -2.10071 -0.00001 0.00005 -0.00019 -0.00014 -2.10085 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07819 -0.00001 -0.00002 -0.00014 -0.00016 2.07803 D31 2.10428 0.00000 0.00007 -0.00005 0.00002 2.10430 D32 -2.07820 0.00001 0.00002 0.00014 0.00016 -2.07803 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.12604 0.00000 -0.00005 -0.00008 -0.00014 -3.12617 D36 3.12604 0.00000 0.00005 0.00008 0.00014 3.12617 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95606 0.00000 0.00003 0.00000 0.00003 0.95610 D39 -1.05327 0.00000 -0.00002 0.00004 0.00002 -1.05325 D40 3.11925 -0.00001 0.00000 -0.00004 -0.00005 3.11920 D41 -1.16531 0.00000 0.00004 -0.00015 -0.00011 -1.16541 D42 3.10855 -0.00001 -0.00001 -0.00011 -0.00012 3.10842 D43 0.99788 -0.00001 0.00001 -0.00020 -0.00018 0.99769 D44 3.08612 0.00002 0.00009 0.00008 0.00017 3.08629 D45 1.07679 0.00001 0.00004 0.00011 0.00015 1.07694 D46 -1.03388 0.00000 0.00006 0.00003 0.00009 -1.03379 D47 -1.00793 -0.00001 -0.00003 -0.00002 -0.00005 -1.00797 D48 1.02884 0.00002 0.00000 0.00020 0.00020 1.02904 D49 3.13279 0.00000 0.00000 0.00010 0.00010 3.13289 D50 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D51 -2.12794 0.00002 0.00005 0.00028 0.00033 -2.12760 D52 -0.02399 0.00000 0.00005 0.00018 0.00024 -0.02375 D53 1.05361 -0.00001 0.00002 -0.00010 -0.00008 1.05353 D54 -0.99010 -0.00002 -0.00001 -0.00014 -0.00015 -0.99025 D55 -3.08423 -0.00001 0.00011 -0.00017 -0.00006 -3.08429 D56 -0.97497 0.00000 0.00000 -0.00011 -0.00011 -0.97509 D57 -3.01868 -0.00002 -0.00003 -0.00016 -0.00019 -3.01886 D58 1.17037 -0.00001 0.00009 -0.00018 -0.00010 1.17028 D59 -3.11002 0.00000 0.00000 -0.00006 -0.00006 -3.11008 D60 1.12946 -0.00001 -0.00003 -0.00010 -0.00013 1.12933 D61 -0.96467 0.00000 0.00009 -0.00013 -0.00004 -0.96471 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13951 0.00001 0.00003 0.00011 0.00014 2.13965 D64 -2.12001 0.00000 -0.00006 -0.00001 -0.00007 -2.12009 D65 -2.13951 -0.00001 -0.00003 -0.00011 -0.00014 -2.13965 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02366 -0.00002 -0.00009 -0.00012 -0.00022 2.02344 D68 2.12001 0.00000 0.00006 0.00001 0.00007 2.12009 D69 -2.02366 0.00002 0.00009 0.00012 0.00022 -2.02344 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88919 0.00001 -0.00005 0.00031 0.00026 -1.88893 D72 0.20047 0.00000 -0.00004 0.00028 0.00024 0.20071 D73 2.27873 0.00000 -0.00001 0.00019 0.00017 2.27890 D74 1.88919 -0.00001 0.00005 -0.00031 -0.00026 1.88893 D75 -0.20047 0.00000 0.00004 -0.00028 -0.00024 -0.20071 D76 -2.27873 0.00000 0.00001 -0.00019 -0.00018 -2.27890 D77 0.33468 -0.00001 -0.00009 0.00049 0.00040 0.33508 D78 -1.78000 0.00004 0.00004 0.00080 0.00084 -1.77917 D79 2.40557 -0.00002 -0.00024 0.00036 0.00012 2.40569 D80 -0.33468 0.00001 0.00009 -0.00049 -0.00040 -0.33508 D81 1.78000 -0.00004 -0.00004 -0.00080 -0.00084 1.77917 D82 -2.40557 0.00002 0.00024 -0.00036 -0.00012 -2.40569 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.442363D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5539 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5144 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.5511 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5542 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3393 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5539 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0937 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0941 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5144 -DE/DX = -0.0001 ! ! R14 R(5,12) 1.0861 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5511 -DE/DX = 0.0001 ! ! R16 R(6,14) 1.0934 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5546 -DE/DX = 0.0001 ! ! R18 R(7,10) 1.4282 -DE/DX = 0.0 ! ! R19 R(7,16) 1.0942 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4282 -DE/DX = 0.0 ! ! R21 R(8,17) 1.0942 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4128 -DE/DX = 0.0001 ! ! R23 R(10,11) 1.4128 -DE/DX = 0.0001 ! ! R24 R(11,18) 1.1031 -DE/DX = -0.0001 ! ! R25 R(11,19) 1.0972 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.0922 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7926 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.76 -DE/DX = 0.0 ! ! A4 A(3,1,7) 106.3834 -DE/DX = 0.0 ! ! A5 A(3,1,15) 112.7185 -DE/DX = 0.0 ! ! A6 A(7,1,15) 109.9283 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.4855 -DE/DX = 0.0 ! ! A8 A(1,2,22) 109.0062 -DE/DX = 0.0 ! ! A9 A(1,2,23) 108.9478 -DE/DX = 0.0 ! ! A10 A(4,2,22) 110.9584 -DE/DX = 0.0 ! ! A11 A(4,2,23) 111.3929 -DE/DX = 0.0 ! ! A12 A(22,2,23) 106.9791 -DE/DX = 0.0 ! ! A13 A(1,3,5) 114.4084 -DE/DX = 0.0 ! ! A14 A(1,3,13) 121.7352 -DE/DX = 0.0 ! ! A15 A(5,3,13) 123.8502 -DE/DX = 0.0 ! ! A16 A(2,4,6) 109.4855 -DE/DX = 0.0 ! ! A17 A(2,4,20) 110.9584 -DE/DX = 0.0 ! ! A18 A(2,4,21) 111.3928 -DE/DX = 0.0 ! ! A19 A(6,4,20) 109.0061 -DE/DX = 0.0 ! ! A20 A(6,4,21) 108.9479 -DE/DX = 0.0 ! ! A21 A(20,4,21) 106.9791 -DE/DX = 0.0 ! ! A22 A(3,5,6) 114.4084 -DE/DX = 0.0 ! ! A23 A(3,5,12) 123.8502 -DE/DX = 0.0 ! ! A24 A(6,5,12) 121.7352 -DE/DX = 0.0 ! ! A25 A(4,6,5) 108.0922 -DE/DX = 0.0 ! ! A26 A(4,6,8) 108.7926 -DE/DX = 0.0 ! ! A27 A(4,6,14) 110.76 -DE/DX = 0.0 ! ! A28 A(5,6,8) 106.3834 -DE/DX = 0.0 ! ! A29 A(5,6,14) 112.7185 -DE/DX = 0.0 ! ! A30 A(8,6,14) 109.9284 -DE/DX = 0.0 ! ! A31 A(1,7,8) 109.5164 -DE/DX = 0.0 ! ! A32 A(1,7,10) 113.8576 -DE/DX = 0.0 ! ! A33 A(1,7,16) 109.4151 -DE/DX = 0.0 ! ! A34 A(8,7,10) 104.9219 -DE/DX = 0.0 ! ! A35 A(8,7,16) 111.8424 -DE/DX = 0.0 ! ! A36 A(10,7,16) 107.2554 -DE/DX = 0.0 ! ! A37 A(6,8,7) 109.5164 -DE/DX = 0.0 ! ! A38 A(6,8,9) 113.8576 -DE/DX = 0.0 ! ! A39 A(6,8,17) 109.4152 -DE/DX = 0.0 ! ! A40 A(7,8,9) 104.9219 -DE/DX = 0.0 ! ! A41 A(7,8,17) 111.8424 -DE/DX = 0.0 ! ! A42 A(9,8,17) 107.2554 -DE/DX = 0.0 ! ! A43 A(8,9,11) 109.1077 -DE/DX = 0.0 ! ! A44 A(7,10,11) 109.1077 -DE/DX = 0.0 ! ! A45 A(9,11,10) 108.2825 -DE/DX = 0.0 ! ! A46 A(9,11,18) 110.5067 -DE/DX = 0.0 ! ! A47 A(9,11,19) 109.1152 -DE/DX = 0.0 ! ! A48 A(10,11,18) 110.5067 -DE/DX = 0.0 ! ! A49 A(10,11,19) 109.1152 -DE/DX = 0.0 ! ! A50 A(18,11,19) 109.2833 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) -54.7783 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 66.7673 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) -176.8217 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 60.348 -DE/DX = 0.0 ! ! D5 D(7,1,2,22) -178.1065 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -61.6955 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) -178.7196 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) -57.1741 -DE/DX = 0.0 ! ! D9 D(15,1,2,23) 59.2369 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 57.7499 -DE/DX = 0.0 ! ! D11 D(2,1,3,13) -121.3799 -DE/DX = 0.0 ! ! D12 D(7,1,3,5) -58.9484 -DE/DX = 0.0 ! ! D13 D(7,1,3,13) 121.9218 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -179.4956 -DE/DX = 0.0 ! ! D15 D(15,1,3,13) 1.3747 -DE/DX = 0.0 ! ! D16 D(2,1,7,8) -60.3672 -DE/DX = 0.0 ! ! D17 D(2,1,7,10) 56.7284 -DE/DX = 0.0 ! ! D18 D(2,1,7,16) 176.7135 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 55.8619 -DE/DX = 0.0 ! ! D20 D(3,1,7,10) 172.9574 -DE/DX = 0.0 ! ! D21 D(3,1,7,16) -67.0574 -DE/DX = 0.0 ! ! D22 D(15,1,7,8) 178.1909 -DE/DX = 0.0 ! ! D23 D(15,1,7,10) -64.7135 -DE/DX = 0.0 ! ! D24 D(15,1,7,16) 55.2716 -DE/DX = 0.0 ! ! D25 D(1,2,4,6) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,4,20) 120.3617 -DE/DX = 0.0 ! ! D27 D(1,2,4,21) -120.5665 -DE/DX = 0.0 ! ! D28 D(22,2,4,6) -120.362 -DE/DX = 0.0 ! ! D29 D(22,2,4,20) -0.0001 -DE/DX = 0.0 ! ! D30 D(22,2,4,21) 119.0716 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 120.5663 -DE/DX = 0.0 ! ! D32 D(23,2,4,20) -119.0719 -DE/DX = 0.0 ! ! D33 D(23,2,4,21) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D35 D(1,3,5,12) -179.1088 -DE/DX = 0.0 ! ! D36 D(13,3,5,6) 179.1088 -DE/DX = 0.0 ! ! D37 D(13,3,5,12) 0.0 -DE/DX = 0.0 ! ! D38 D(2,4,6,5) 54.7784 -DE/DX = 0.0 ! ! D39 D(2,4,6,8) -60.3479 -DE/DX = 0.0 ! ! D40 D(2,4,6,14) 178.7196 -DE/DX = 0.0 ! ! D41 D(20,4,6,5) -66.7671 -DE/DX = 0.0 ! ! D42 D(20,4,6,8) 178.1066 -DE/DX = 0.0 ! ! D43 D(20,4,6,14) 57.1741 -DE/DX = 0.0 ! ! D44 D(21,4,6,5) 176.8219 -DE/DX = 0.0 ! ! D45 D(21,4,6,8) 61.6956 -DE/DX = 0.0 ! ! D46 D(21,4,6,14) -59.2369 -DE/DX = 0.0 ! ! D47 D(3,5,6,4) -57.7499 -DE/DX = 0.0 ! ! D48 D(3,5,6,8) 58.9484 -DE/DX = 0.0 ! ! D49 D(3,5,6,14) 179.4956 -DE/DX = 0.0 ! ! D50 D(12,5,6,4) 121.3799 -DE/DX = 0.0 ! ! D51 D(12,5,6,8) -121.9218 -DE/DX = 0.0 ! ! D52 D(12,5,6,14) -1.3746 -DE/DX = 0.0 ! ! D53 D(4,6,8,7) 60.3671 -DE/DX = 0.0 ! ! D54 D(4,6,8,9) -56.7284 -DE/DX = 0.0 ! ! D55 D(4,6,8,17) -176.7135 -DE/DX = 0.0 ! ! D56 D(5,6,8,7) -55.8619 -DE/DX = 0.0 ! ! D57 D(5,6,8,9) -172.9574 -DE/DX = 0.0 ! ! D58 D(5,6,8,17) 67.0574 -DE/DX = 0.0 ! ! D59 D(14,6,8,7) -178.191 -DE/DX = 0.0 ! ! D60 D(14,6,8,9) 64.7135 -DE/DX = 0.0 ! ! D61 D(14,6,8,17) -55.2716 -DE/DX = 0.0 ! ! D62 D(1,7,8,6) 0.0 -DE/DX = 0.0 ! ! D63 D(1,7,8,9) 122.585 -DE/DX = 0.0 ! ! D64 D(1,7,8,17) -121.4679 -DE/DX = 0.0 ! ! D65 D(10,7,8,6) -122.585 -DE/DX = 0.0 ! ! D66 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D67 D(10,7,8,17) 115.9472 -DE/DX = 0.0 ! ! D68 D(16,7,8,6) 121.4678 -DE/DX = 0.0 ! ! D69 D(16,7,8,9) -115.9472 -DE/DX = 0.0 ! ! D70 D(16,7,8,17) 0.0 -DE/DX = 0.0 ! ! D71 D(1,7,10,11) -108.2426 -DE/DX = 0.0 ! ! D72 D(8,7,10,11) 11.4861 -DE/DX = 0.0 ! ! D73 D(16,7,10,11) 130.5615 -DE/DX = 0.0 ! ! D74 D(6,8,9,11) 108.2425 -DE/DX = 0.0 ! ! D75 D(7,8,9,11) -11.4861 -DE/DX = 0.0 ! ! D76 D(17,8,9,11) -130.5615 -DE/DX = 0.0 ! ! D77 D(8,9,11,10) 19.176 -DE/DX = 0.0 ! ! D78 D(8,9,11,18) -101.9866 -DE/DX = 0.0 ! ! D79 D(8,9,11,19) 137.8291 -DE/DX = 0.0 ! ! D80 D(7,10,11,9) -19.176 -DE/DX = 0.0 ! ! D81 D(7,10,11,18) 101.9866 -DE/DX = 0.0 ! ! D82 D(7,10,11,19) -137.8291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339720 2.051898 0.003035 2 6 0 0.240669 1.533549 1.464592 3 6 0 1.561758 1.426100 -0.636110 4 6 0 0.240693 -0.020692 1.464580 5 6 0 1.561778 0.086830 -0.636121 6 6 0 0.339759 -0.539016 0.003015 7 6 0 -0.885217 1.533706 -0.795005 8 6 0 -0.885193 -0.020847 -0.795017 9 8 0 -2.142654 -0.388636 -0.226426 10 8 0 -2.142688 1.901447 -0.226408 11 6 0 -2.747290 0.756392 0.338726 12 1 0 2.367465 -0.518132 -1.041676 13 1 0 2.367427 2.031092 -1.041655 14 1 0 0.364219 -1.631894 -0.019798 15 1 0 0.364147 3.144777 -0.019761 16 1 0 -0.856581 1.940829 -1.810276 17 1 0 -0.856546 -0.427953 -1.810295 18 1 0 -2.625506 0.756385 1.435056 19 1 0 -3.816577 0.756378 0.092948 20 1 0 1.085003 -0.411872 2.039208 21 1 0 -0.669460 -0.419785 1.922123 22 1 0 1.084965 1.924746 2.039229 23 1 0 -0.669497 1.932606 1.922139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553913 0.000000 3 C 1.514433 2.483903 0.000000 4 C 2.538021 1.554241 2.872511 0.000000 5 C 2.400717 2.872512 1.339271 2.483902 0.000000 6 C 2.590914 2.538021 2.400717 1.553913 1.514433 7 C 1.551084 2.524559 2.454488 2.964717 2.847188 8 C 2.536449 2.964717 2.847188 2.524559 2.454488 9 O 3.488702 3.497794 4.145332 2.945373 3.757224 10 O 2.497525 2.945373 3.757224 3.497794 4.145332 11 C 3.364618 3.286251 4.468412 3.286251 4.468412 12 H 3.436310 3.874795 2.143288 3.324444 1.086087 13 H 2.281098 3.324444 1.086087 3.874794 2.143288 14 H 3.683944 3.498386 3.341447 2.194221 2.183578 15 H 1.093390 2.194222 2.183578 3.498386 3.341447 16 H 2.175217 3.477729 2.737147 3.971933 3.265642 17 H 3.296799 3.971934 3.265642 3.477729 2.737148 18 H 3.538588 2.969817 4.719262 2.969818 4.719261 19 H 4.354453 4.352774 5.468687 4.352775 5.468687 20 H 3.282013 2.197213 3.280665 1.093653 2.762861 21 H 3.287941 2.202993 3.863959 1.094074 3.432156 22 H 2.172013 1.093653 2.762864 2.197213 3.280668 23 H 2.171569 1.094074 3.432155 2.202994 3.863959 6 7 8 9 10 6 C 0.000000 7 C 2.536449 0.000000 8 C 1.551083 1.554553 0.000000 9 O 2.497524 2.366396 1.428206 0.000000 10 O 3.488701 1.428206 2.366396 2.290084 0.000000 11 C 3.364617 2.314493 2.314493 1.412823 1.412824 12 H 2.281098 3.853676 3.299684 4.585038 5.182712 13 H 3.436310 3.299685 3.853677 5.182713 4.585038 14 H 1.093390 3.490423 2.181161 2.805850 4.337254 15 H 3.683944 2.181161 3.490423 4.337254 2.805850 16 H 3.296798 1.094232 2.209014 3.096606 2.040652 17 H 2.175217 2.209014 1.094232 2.040652 3.096606 18 H 3.538587 2.933600 2.933600 2.074787 2.074787 19 H 4.354452 3.159995 3.159996 2.053065 2.053065 20 H 2.172012 3.962297 3.473817 3.943526 4.571920 21 H 2.171570 3.353425 2.754731 2.605289 3.489227 22 H 3.282015 3.473817 3.962298 4.571920 3.943525 23 H 3.287941 2.754729 3.353423 3.489224 2.605286 11 12 13 14 15 11 C 0.000000 12 H 5.448912 0.000000 13 H 5.448912 2.549223 0.000000 14 H 3.938773 2.509521 4.298197 0.000000 15 H 3.938773 4.298197 2.509521 4.776671 0.000000 16 H 3.097721 4.126949 3.315593 4.178577 2.479035 17 H 3.097721 3.315593 4.126949 2.479036 4.178577 18 H 1.103074 5.717373 5.717373 4.093767 4.093768 19 H 1.097170 6.415148 6.415148 4.816182 4.816182 20 H 4.352349 3.338839 4.135747 2.499497 4.172378 21 H 2.864946 4.244607 4.900353 2.511724 4.188718 22 H 4.352348 4.135751 3.338842 4.172380 2.499498 23 H 2.864943 4.900353 4.244607 4.188717 2.511723 16 17 18 19 20 16 H 0.000000 17 H 2.368782 0.000000 18 H 3.881260 3.881260 0.000000 19 H 3.713052 3.713052 1.794409 0.000000 20 H 4.911565 4.311443 3.936712 5.401686 0.000000 21 H 4.420216 3.737112 2.333822 3.825387 1.758383 22 H 4.311443 4.911567 3.936710 5.401685 2.336619 23 H 3.737110 4.420214 2.333820 3.825384 2.930624 21 22 23 21 H 0.000000 22 H 2.930622 0.000000 23 H 2.352391 1.758382 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797589 1.295457 -0.028120 2 6 0 0.698529 0.777109 1.433437 3 6 0 2.019617 0.669640 -0.667265 4 6 0 0.698530 -0.777132 1.433425 5 6 0 2.019617 -0.669630 -0.667276 6 6 0 0.797588 -1.295457 -0.028141 7 6 0 -0.427356 0.777283 -0.826160 8 6 0 -0.427356 -0.777270 -0.826173 9 8 0 -1.684822 -1.145040 -0.257581 10 8 0 -1.684822 1.145044 -0.257563 11 6 0 -2.289441 -0.000003 0.307570 12 1 0 2.825295 -1.274603 -1.072831 13 1 0 2.825295 1.274620 -1.072811 14 1 0 0.822032 -2.388335 -0.050953 15 1 0 0.822032 2.388336 -0.050916 16 1 0 -0.398714 1.184406 -1.841431 17 1 0 -0.398715 -1.184376 -1.841450 18 1 0 -2.167657 -0.000011 1.403901 19 1 0 -3.358728 0.000000 0.061793 20 1 0 1.542834 -1.168325 2.008053 21 1 0 -0.211629 -1.176211 1.890967 22 1 0 1.542831 1.168294 2.008073 23 1 0 -0.211631 1.176180 1.890984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121933 1.1815909 1.0826877 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15235 -10.27715 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38550 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13996 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24600 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31573 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51047 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83541 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01295 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09630 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29170 Alpha virt. eigenvalues -- 1.34652 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70465 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95885 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15574 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26404 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68523 2.70264 2.71902 2.76358 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83783 2.84609 2.86080 2.90884 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30929 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42143 4.58429 4.63807 Alpha virt. eigenvalues -- 4.69948 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037877 0.345229 0.344787 -0.041337 -0.054268 0.008150 2 C 0.345229 4.975751 -0.028470 0.359869 -0.032380 -0.041337 3 C 0.344787 -0.028470 4.934083 -0.032380 0.646552 -0.054268 4 C -0.041337 0.359869 -0.032380 4.975751 -0.028470 0.345229 5 C -0.054268 -0.032380 0.646552 -0.028470 4.934084 0.344787 6 C 0.008150 -0.041337 -0.054268 0.345229 0.344787 5.037876 7 C 0.343504 -0.026454 -0.034646 -0.024467 -0.017444 -0.049480 8 C -0.049480 -0.024467 -0.017444 -0.026454 -0.034646 0.343504 9 O -0.000946 0.000932 0.000864 -0.002392 0.002463 -0.044902 10 O -0.044902 -0.002392 0.002463 0.000932 0.000864 -0.000946 11 C 0.000869 0.000738 -0.000103 0.000738 -0.000103 0.000869 12 H 0.005385 -0.000112 -0.046139 0.003214 0.377215 -0.040689 13 H -0.040689 0.003214 0.377215 -0.000112 -0.046139 0.005385 14 H -0.000135 0.005253 0.007098 -0.039748 -0.034958 0.380738 15 H 0.380738 -0.039748 -0.034958 0.005253 0.007098 -0.000135 16 H -0.062442 0.005979 0.001920 0.000159 0.001695 0.003113 17 H 0.003113 0.000159 0.001695 0.005979 0.001920 -0.062442 18 H 0.002620 -0.001229 -0.000114 -0.001229 -0.000114 0.002620 19 H -0.000404 0.000132 0.000015 0.000132 0.000015 -0.000404 20 H 0.001600 -0.030653 0.002062 0.377254 -0.005004 -0.030033 21 H 0.001436 -0.032785 0.000977 0.371780 0.004989 -0.033026 22 H -0.030033 0.377254 -0.005004 -0.030653 0.002062 0.001600 23 H -0.033026 0.371780 0.004989 -0.032785 0.000977 0.001436 7 8 9 10 11 12 1 C 0.343504 -0.049480 -0.000946 -0.044902 0.000869 0.005385 2 C -0.026454 -0.024467 0.000932 -0.002392 0.000738 -0.000112 3 C -0.034646 -0.017444 0.000864 0.002463 -0.000103 -0.046139 4 C -0.024467 -0.026454 -0.002392 0.000932 0.000738 0.003214 5 C -0.017444 -0.034646 0.002463 0.000864 -0.000103 0.377215 6 C -0.049480 0.343504 -0.044902 -0.000946 0.000869 -0.040689 7 C 4.852206 0.328108 -0.030762 0.219709 -0.055851 0.000041 8 C 0.328108 4.852206 0.219709 -0.030762 -0.055851 0.002044 9 O -0.030762 0.219709 8.277268 -0.048703 0.263815 -0.000053 10 O 0.219709 -0.030762 -0.048703 8.277268 0.263815 0.000003 11 C -0.055851 -0.055851 0.263815 0.263815 4.518285 0.000000 12 H 0.000041 0.002044 -0.000053 0.000003 0.000000 0.626298 13 H 0.002044 0.000041 0.000003 -0.000053 0.000000 -0.007133 14 H 0.005671 -0.036863 0.000744 -0.000078 -0.000338 -0.006555 15 H -0.036863 0.005671 -0.000078 0.000744 -0.000338 -0.000136 16 H 0.385630 -0.036629 0.002677 -0.041433 0.005451 0.000012 17 H -0.036629 0.385630 -0.041433 0.002677 0.005451 0.000387 18 H 0.001901 0.001901 -0.053244 -0.053244 0.362890 0.000000 19 H 0.002674 0.002674 -0.033092 -0.033092 0.382779 0.000000 20 H 0.000252 0.004412 0.000157 -0.000018 0.000001 0.000558 21 H 0.002653 -0.010729 0.009786 -0.000396 -0.000847 -0.000193 22 H 0.004412 0.000252 -0.000018 0.000157 0.000001 -0.000003 23 H -0.010730 0.002653 -0.000396 0.009786 -0.000847 0.000020 13 14 15 16 17 18 1 C -0.040689 -0.000135 0.380738 -0.062442 0.003113 0.002620 2 C 0.003214 0.005253 -0.039748 0.005979 0.000159 -0.001229 3 C 0.377215 0.007098 -0.034958 0.001920 0.001695 -0.000114 4 C -0.000112 -0.039748 0.005253 0.000159 0.005979 -0.001229 5 C -0.046139 -0.034958 0.007098 0.001695 0.001920 -0.000114 6 C 0.005385 0.380738 -0.000135 0.003113 -0.062442 0.002620 7 C 0.002044 0.005671 -0.036863 0.385630 -0.036629 0.001901 8 C 0.000041 -0.036863 0.005671 -0.036629 0.385630 0.001901 9 O 0.000003 0.000744 -0.000078 0.002677 -0.041433 -0.053244 10 O -0.000053 -0.000078 0.000744 -0.041433 0.002677 -0.053244 11 C 0.000000 -0.000338 -0.000338 0.005451 0.005451 0.362890 12 H -0.007133 -0.006555 -0.000136 0.000012 0.000387 0.000000 13 H 0.626298 -0.000136 -0.006555 0.000387 0.000012 0.000000 14 H -0.000136 0.643191 -0.000001 -0.000175 -0.005636 0.000081 15 H -0.006555 -0.000001 0.643191 -0.005636 -0.000175 0.000081 16 H 0.000387 -0.000175 -0.005636 0.647009 -0.007006 -0.000610 17 H 0.000012 -0.005636 -0.000175 -0.007006 0.647009 -0.000610 18 H 0.000000 0.000081 0.000081 -0.000610 -0.000610 0.735543 19 H 0.000000 -0.000002 -0.000002 0.000232 0.000232 -0.075063 20 H -0.000003 -0.002838 -0.000152 0.000010 -0.000173 0.000022 21 H 0.000020 -0.001534 -0.000144 -0.000041 0.000281 -0.000430 22 H 0.000558 -0.000152 -0.002838 -0.000173 0.000010 0.000022 23 H -0.000193 -0.000144 -0.001534 0.000281 -0.000041 -0.000430 19 20 21 22 23 1 C -0.000404 0.001600 0.001436 -0.030033 -0.033026 2 C 0.000132 -0.030653 -0.032785 0.377254 0.371780 3 C 0.000015 0.002062 0.000977 -0.005004 0.004989 4 C 0.000132 0.377254 0.371780 -0.030653 -0.032785 5 C 0.000015 -0.005004 0.004989 0.002062 0.000977 6 C -0.000404 -0.030033 -0.033026 0.001600 0.001436 7 C 0.002674 0.000252 0.002653 0.004412 -0.010730 8 C 0.002674 0.004412 -0.010729 0.000252 0.002653 9 O -0.033092 0.000157 0.009786 -0.000018 -0.000396 10 O -0.033092 -0.000018 -0.000396 0.000157 0.009786 11 C 0.382779 0.000001 -0.000847 0.000001 -0.000847 12 H 0.000000 0.000558 -0.000193 -0.000003 0.000020 13 H 0.000000 -0.000003 0.000020 0.000558 -0.000193 14 H -0.000002 -0.002838 -0.001534 -0.000152 -0.000144 15 H -0.000002 -0.000152 -0.000144 -0.002838 -0.001534 16 H 0.000232 0.000010 -0.000041 -0.000173 0.000281 17 H 0.000232 -0.000173 0.000281 0.000010 -0.000041 18 H -0.075063 0.000022 -0.000430 0.000022 -0.000430 19 H 0.651654 -0.000002 0.000120 -0.000002 0.000120 20 H -0.000002 0.627794 -0.036259 -0.012162 0.004405 21 H 0.000120 -0.036259 0.623375 0.004405 -0.011462 22 H -0.000002 -0.012162 0.004405 0.627794 -0.036259 23 H 0.000120 0.004405 -0.011462 -0.036259 0.623375 Mulliken charges: 1 1 C -0.117644 2 C -0.186263 3 C -0.071195 4 C -0.186263 5 C -0.071196 6 C -0.117644 7 C 0.174520 8 C 0.174520 9 O -0.522399 10 O -0.522399 11 C 0.308574 12 H 0.085836 13 H 0.085836 14 H 0.086517 15 H 0.086517 16 H 0.099589 17 H 0.099589 18 H 0.078635 19 H 0.101282 20 H 0.098772 21 H 0.108023 22 H 0.098772 23 H 0.108023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031127 2 C 0.020532 3 C 0.014641 4 C 0.020532 5 C 0.014640 6 C -0.031127 7 C 0.274109 8 C 0.274109 9 O -0.522399 10 O -0.522399 11 C 0.488491 Electronic spatial extent (au): = 1323.2616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3804 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4849 YY= -66.7117 ZZ= -63.4767 XY= 0.0000 XZ= -2.2473 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4062 YY= -1.8206 ZZ= 1.4144 XY= 0.0000 XZ= -2.2473 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2406 YYY= 0.0000 ZZZ= -2.8199 XYY= 8.7297 XXY= 0.0000 XXZ= 1.6824 XZZ= -5.9479 YZZ= 0.0000 YYZ= -2.1606 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6898 YYYY= -446.5308 ZZZZ= -383.1686 XXXY= 0.0001 XXXZ= -18.3753 YYYX= 0.0001 YYYZ= -0.0003 ZZZX= 7.8738 ZZZY= -0.0002 XXYY= -234.4305 XXZZ= -209.8656 YYZZ= -135.9464 XXYZ= -0.0002 YYXZ= -4.0374 ZZXY= -0.0001 N-N= 6.769822304799D+02 E-N=-2.519210019511D+03 KE= 4.960456690585D+02 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|YF2715|1 8-Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.3397202494,2.051898432,0.0 030353062|C,0.2406688428,1.533548843,1.464592397|C,1.5617583612,1.4261 001291,-0.6361100196|C,0.2406931639,-0.0206919748,1.464580083|C,1.5617 78435,0.0868295302,-0.636120797|C,0.3397587926,-0.5390156712,0.0030145 909|C,-0.8852165099,1.5337056153,-0.7950050188|C,-0.8851929271,-0.0208 474526,-0.7950173287|O,-2.1426535608,-0.3886361745,-0.2264256454|O,-2. 1426879685,1.9014474097,-0.2264075971|C,-2.747289586,0.7563918527,0.33 87258093|H,2.3674653199,-0.5181315169,-1.0416759998|H,2.3674272936,2.0 310916365,-1.041655453|H,0.3642192267,-1.6318935381,-0.0197980401|H,0. 3641469815,3.1447773863,-0.0197607124|H,-0.8565810312,1.9408285635,-1. 8102759413|H,-0.856545731,-0.4279532577,-1.810294782|H,-2.6255059099,0 .7563851757,1.4350560665|H,-3.8165765882,0.7563779556,0.092948144|H,1. 085002631,-0.4118723242,2.0392080378|H,-0.6694595378,-0.4197848626,1.9 221228418|H,1.0849646109,1.9247464151,2.0392287596|H,-0.6694973481,1.9 326063279,1.9221392991||Version=EM64W-G09RevD.01|State=1-A|HF=-500.601 6788|RMSD=6.311e-009|RMSF=5.792e-005|Dipole=0.5430798,0.0000076,0.0465 946|Quadrupole=0.3019898,-1.3535538,1.051564,0.0000372,-1.6708363,-0.0 000439|PG=C01 [X(C9H12O2)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 11 minutes 22.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:46:25 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3397202494,2.051898432,0.0030353062 C,0,0.2406688428,1.533548843,1.464592397 C,0,1.5617583612,1.4261001291,-0.6361100196 C,0,0.2406931639,-0.0206919748,1.464580083 C,0,1.561778435,0.0868295302,-0.636120797 C,0,0.3397587926,-0.5390156712,0.0030145909 C,0,-0.8852165099,1.5337056153,-0.7950050188 C,0,-0.8851929271,-0.0208474526,-0.7950173287 O,0,-2.1426535608,-0.3886361745,-0.2264256454 O,0,-2.1426879685,1.9014474097,-0.2264075971 C,0,-2.747289586,0.7563918527,0.3387258093 H,0,2.3674653199,-0.5181315169,-1.0416759998 H,0,2.3674272936,2.0310916365,-1.041655453 H,0,0.3642192267,-1.6318935381,-0.0197980401 H,0,0.3641469815,3.1447773863,-0.0197607124 H,0,-0.8565810312,1.9408285635,-1.8102759413 H,0,-0.856545731,-0.4279532577,-1.810294782 H,0,-2.6255059099,0.7563851757,1.4350560665 H,0,-3.8165765882,0.7563779556,0.092948144 H,0,1.085002631,-0.4118723242,2.0392080378 H,0,-0.6694595378,-0.4197848626,1.9221228418 H,0,1.0849646109,1.9247464151,2.0392287596 H,0,-0.6694973481,1.9326063279,1.9221392991 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5539 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5511 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5542 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3393 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5539 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0861 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.5511 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4282 calculate D2E/DX2 analytically ! ! R19 R(7,16) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4282 calculate D2E/DX2 analytically ! ! R21 R(8,17) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4128 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4128 calculate D2E/DX2 analytically ! ! R24 R(11,18) 1.1031 calculate D2E/DX2 analytically ! ! R25 R(11,19) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0922 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.7926 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.76 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 106.3834 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 112.7185 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 109.9283 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 109.4855 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 109.0062 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 108.9478 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 110.9584 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 111.3929 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 106.9791 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 114.4084 calculate D2E/DX2 analytically ! ! A14 A(1,3,13) 121.7352 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 123.8502 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 109.4855 calculate D2E/DX2 analytically ! ! A17 A(2,4,20) 110.9584 calculate D2E/DX2 analytically ! ! A18 A(2,4,21) 111.3928 calculate D2E/DX2 analytically ! ! A19 A(6,4,20) 109.0061 calculate D2E/DX2 analytically ! ! A20 A(6,4,21) 108.9479 calculate D2E/DX2 analytically ! ! A21 A(20,4,21) 106.9791 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 114.4084 calculate D2E/DX2 analytically ! ! A23 A(3,5,12) 123.8502 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 121.7352 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 108.0922 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 108.7926 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 110.76 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 106.3834 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 112.7185 calculate D2E/DX2 analytically ! ! A30 A(8,6,14) 109.9284 calculate D2E/DX2 analytically ! ! A31 A(1,7,8) 109.5164 calculate D2E/DX2 analytically ! ! A32 A(1,7,10) 113.8576 calculate D2E/DX2 analytically ! ! A33 A(1,7,16) 109.4151 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 104.9219 calculate D2E/DX2 analytically ! ! A35 A(8,7,16) 111.8424 calculate D2E/DX2 analytically ! ! A36 A(10,7,16) 107.2554 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 109.5164 calculate D2E/DX2 analytically ! ! A38 A(6,8,9) 113.8576 calculate D2E/DX2 analytically ! ! A39 A(6,8,17) 109.4152 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 104.9219 calculate D2E/DX2 analytically ! ! A41 A(7,8,17) 111.8424 calculate D2E/DX2 analytically ! ! A42 A(9,8,17) 107.2554 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 109.1077 calculate D2E/DX2 analytically ! ! A44 A(7,10,11) 109.1077 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 108.2825 calculate D2E/DX2 analytically ! ! A46 A(9,11,18) 110.5067 calculate D2E/DX2 analytically ! ! A47 A(9,11,19) 109.1152 calculate D2E/DX2 analytically ! ! A48 A(10,11,18) 110.5067 calculate D2E/DX2 analytically ! ! A49 A(10,11,19) 109.1152 calculate D2E/DX2 analytically ! ! A50 A(18,11,19) 109.2833 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -54.7783 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 66.7673 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -176.8217 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 60.348 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,22) -178.1065 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -61.6955 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) -178.7196 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) -57.1741 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,23) 59.2369 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 57.7499 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,13) -121.3799 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,5) -58.9484 calculate D2E/DX2 analytically ! ! D13 D(7,1,3,13) 121.9218 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -179.4956 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,13) 1.3747 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,8) -60.3672 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,10) 56.7284 calculate D2E/DX2 analytically ! ! D18 D(2,1,7,16) 176.7135 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,8) 55.8619 calculate D2E/DX2 analytically ! ! D20 D(3,1,7,10) 172.9574 calculate D2E/DX2 analytically ! ! D21 D(3,1,7,16) -67.0574 calculate D2E/DX2 analytically ! ! D22 D(15,1,7,8) 178.1909 calculate D2E/DX2 analytically ! ! D23 D(15,1,7,10) -64.7135 calculate D2E/DX2 analytically ! ! D24 D(15,1,7,16) 55.2716 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,20) 120.3617 calculate D2E/DX2 analytically ! ! D27 D(1,2,4,21) -120.5665 calculate D2E/DX2 analytically ! ! D28 D(22,2,4,6) -120.362 calculate D2E/DX2 analytically ! ! D29 D(22,2,4,20) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(22,2,4,21) 119.0716 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,6) 120.5663 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,20) -119.0719 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,21) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,12) -179.1088 calculate D2E/DX2 analytically ! ! D36 D(13,3,5,6) 179.1088 calculate D2E/DX2 analytically ! ! D37 D(13,3,5,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(2,4,6,5) 54.7784 calculate D2E/DX2 analytically ! ! D39 D(2,4,6,8) -60.3479 calculate D2E/DX2 analytically ! ! D40 D(2,4,6,14) 178.7196 calculate D2E/DX2 analytically ! ! D41 D(20,4,6,5) -66.7671 calculate D2E/DX2 analytically ! ! D42 D(20,4,6,8) 178.1066 calculate D2E/DX2 analytically ! ! D43 D(20,4,6,14) 57.1741 calculate D2E/DX2 analytically ! ! D44 D(21,4,6,5) 176.8219 calculate D2E/DX2 analytically ! ! D45 D(21,4,6,8) 61.6956 calculate D2E/DX2 analytically ! ! D46 D(21,4,6,14) -59.2369 calculate D2E/DX2 analytically ! ! D47 D(3,5,6,4) -57.7499 calculate D2E/DX2 analytically ! ! D48 D(3,5,6,8) 58.9484 calculate D2E/DX2 analytically ! ! D49 D(3,5,6,14) 179.4956 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,4) 121.3799 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,8) -121.9218 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,14) -1.3746 calculate D2E/DX2 analytically ! ! D53 D(4,6,8,7) 60.3671 calculate D2E/DX2 analytically ! ! D54 D(4,6,8,9) -56.7284 calculate D2E/DX2 analytically ! ! D55 D(4,6,8,17) -176.7135 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,7) -55.8619 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,9) -172.9574 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,17) 67.0574 calculate D2E/DX2 analytically ! ! D59 D(14,6,8,7) -178.191 calculate D2E/DX2 analytically ! ! D60 D(14,6,8,9) 64.7135 calculate D2E/DX2 analytically ! ! D61 D(14,6,8,17) -55.2716 calculate D2E/DX2 analytically ! ! D62 D(1,7,8,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,7,8,9) 122.585 calculate D2E/DX2 analytically ! ! D64 D(1,7,8,17) -121.4679 calculate D2E/DX2 analytically ! ! D65 D(10,7,8,6) -122.585 calculate D2E/DX2 analytically ! ! D66 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D67 D(10,7,8,17) 115.9472 calculate D2E/DX2 analytically ! ! D68 D(16,7,8,6) 121.4678 calculate D2E/DX2 analytically ! ! D69 D(16,7,8,9) -115.9472 calculate D2E/DX2 analytically ! ! D70 D(16,7,8,17) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,7,10,11) -108.2426 calculate D2E/DX2 analytically ! ! D72 D(8,7,10,11) 11.4861 calculate D2E/DX2 analytically ! ! D73 D(16,7,10,11) 130.5615 calculate D2E/DX2 analytically ! ! D74 D(6,8,9,11) 108.2425 calculate D2E/DX2 analytically ! ! D75 D(7,8,9,11) -11.4861 calculate D2E/DX2 analytically ! ! D76 D(17,8,9,11) -130.5615 calculate D2E/DX2 analytically ! ! D77 D(8,9,11,10) 19.176 calculate D2E/DX2 analytically ! ! D78 D(8,9,11,18) -101.9866 calculate D2E/DX2 analytically ! ! D79 D(8,9,11,19) 137.8291 calculate D2E/DX2 analytically ! ! D80 D(7,10,11,9) -19.176 calculate D2E/DX2 analytically ! ! D81 D(7,10,11,18) 101.9866 calculate D2E/DX2 analytically ! ! D82 D(7,10,11,19) -137.8291 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339720 2.051898 0.003035 2 6 0 0.240669 1.533549 1.464592 3 6 0 1.561758 1.426100 -0.636110 4 6 0 0.240693 -0.020692 1.464580 5 6 0 1.561778 0.086830 -0.636121 6 6 0 0.339759 -0.539016 0.003015 7 6 0 -0.885217 1.533706 -0.795005 8 6 0 -0.885193 -0.020847 -0.795017 9 8 0 -2.142654 -0.388636 -0.226426 10 8 0 -2.142688 1.901447 -0.226408 11 6 0 -2.747290 0.756392 0.338726 12 1 0 2.367465 -0.518132 -1.041676 13 1 0 2.367427 2.031092 -1.041655 14 1 0 0.364219 -1.631894 -0.019798 15 1 0 0.364147 3.144777 -0.019761 16 1 0 -0.856581 1.940829 -1.810276 17 1 0 -0.856546 -0.427953 -1.810295 18 1 0 -2.625506 0.756385 1.435056 19 1 0 -3.816577 0.756378 0.092948 20 1 0 1.085003 -0.411872 2.039208 21 1 0 -0.669460 -0.419785 1.922123 22 1 0 1.084965 1.924746 2.039229 23 1 0 -0.669497 1.932606 1.922139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553913 0.000000 3 C 1.514433 2.483903 0.000000 4 C 2.538021 1.554241 2.872511 0.000000 5 C 2.400717 2.872512 1.339271 2.483902 0.000000 6 C 2.590914 2.538021 2.400717 1.553913 1.514433 7 C 1.551084 2.524559 2.454488 2.964717 2.847188 8 C 2.536449 2.964717 2.847188 2.524559 2.454488 9 O 3.488702 3.497794 4.145332 2.945373 3.757224 10 O 2.497525 2.945373 3.757224 3.497794 4.145332 11 C 3.364618 3.286251 4.468412 3.286251 4.468412 12 H 3.436310 3.874795 2.143288 3.324444 1.086087 13 H 2.281098 3.324444 1.086087 3.874794 2.143288 14 H 3.683944 3.498386 3.341447 2.194221 2.183578 15 H 1.093390 2.194222 2.183578 3.498386 3.341447 16 H 2.175217 3.477729 2.737147 3.971933 3.265642 17 H 3.296799 3.971934 3.265642 3.477729 2.737148 18 H 3.538588 2.969817 4.719262 2.969818 4.719261 19 H 4.354453 4.352774 5.468687 4.352775 5.468687 20 H 3.282013 2.197213 3.280665 1.093653 2.762861 21 H 3.287941 2.202993 3.863959 1.094074 3.432156 22 H 2.172013 1.093653 2.762864 2.197213 3.280668 23 H 2.171569 1.094074 3.432155 2.202994 3.863959 6 7 8 9 10 6 C 0.000000 7 C 2.536449 0.000000 8 C 1.551083 1.554553 0.000000 9 O 2.497524 2.366396 1.428206 0.000000 10 O 3.488701 1.428206 2.366396 2.290084 0.000000 11 C 3.364617 2.314493 2.314493 1.412823 1.412824 12 H 2.281098 3.853676 3.299684 4.585038 5.182712 13 H 3.436310 3.299685 3.853677 5.182713 4.585038 14 H 1.093390 3.490423 2.181161 2.805850 4.337254 15 H 3.683944 2.181161 3.490423 4.337254 2.805850 16 H 3.296798 1.094232 2.209014 3.096606 2.040652 17 H 2.175217 2.209014 1.094232 2.040652 3.096606 18 H 3.538587 2.933600 2.933600 2.074787 2.074787 19 H 4.354452 3.159995 3.159996 2.053065 2.053065 20 H 2.172012 3.962297 3.473817 3.943526 4.571920 21 H 2.171570 3.353425 2.754731 2.605289 3.489227 22 H 3.282015 3.473817 3.962298 4.571920 3.943525 23 H 3.287941 2.754729 3.353423 3.489224 2.605286 11 12 13 14 15 11 C 0.000000 12 H 5.448912 0.000000 13 H 5.448912 2.549223 0.000000 14 H 3.938773 2.509521 4.298197 0.000000 15 H 3.938773 4.298197 2.509521 4.776671 0.000000 16 H 3.097721 4.126949 3.315593 4.178577 2.479035 17 H 3.097721 3.315593 4.126949 2.479036 4.178577 18 H 1.103074 5.717373 5.717373 4.093767 4.093768 19 H 1.097170 6.415148 6.415148 4.816182 4.816182 20 H 4.352349 3.338839 4.135747 2.499497 4.172378 21 H 2.864946 4.244607 4.900353 2.511724 4.188718 22 H 4.352348 4.135751 3.338842 4.172380 2.499498 23 H 2.864943 4.900353 4.244607 4.188717 2.511723 16 17 18 19 20 16 H 0.000000 17 H 2.368782 0.000000 18 H 3.881260 3.881260 0.000000 19 H 3.713052 3.713052 1.794409 0.000000 20 H 4.911565 4.311443 3.936712 5.401686 0.000000 21 H 4.420216 3.737112 2.333822 3.825387 1.758383 22 H 4.311443 4.911567 3.936710 5.401685 2.336619 23 H 3.737110 4.420214 2.333820 3.825384 2.930624 21 22 23 21 H 0.000000 22 H 2.930622 0.000000 23 H 2.352391 1.758382 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797589 1.295457 -0.028120 2 6 0 0.698529 0.777109 1.433437 3 6 0 2.019617 0.669640 -0.667265 4 6 0 0.698530 -0.777132 1.433425 5 6 0 2.019617 -0.669630 -0.667276 6 6 0 0.797588 -1.295457 -0.028141 7 6 0 -0.427356 0.777283 -0.826160 8 6 0 -0.427356 -0.777270 -0.826173 9 8 0 -1.684822 -1.145040 -0.257581 10 8 0 -1.684822 1.145044 -0.257563 11 6 0 -2.289441 -0.000003 0.307570 12 1 0 2.825295 -1.274603 -1.072831 13 1 0 2.825295 1.274620 -1.072811 14 1 0 0.822032 -2.388335 -0.050953 15 1 0 0.822032 2.388336 -0.050916 16 1 0 -0.398714 1.184406 -1.841431 17 1 0 -0.398715 -1.184376 -1.841450 18 1 0 -2.167657 -0.000011 1.403901 19 1 0 -3.358728 0.000000 0.061793 20 1 0 1.542834 -1.168325 2.008053 21 1 0 -0.211629 -1.176211 1.890967 22 1 0 1.542831 1.168294 2.008073 23 1 0 -0.211631 1.176180 1.890984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121933 1.1815909 1.0826877 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9822304799 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= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631exo.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=329173426. 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) = -500.601678779 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 45 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-13 6.55D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15235 -19.15235 -10.27715 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38550 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13996 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24600 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31573 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51047 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83541 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01295 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09630 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29170 Alpha virt. eigenvalues -- 1.34652 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70465 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95885 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15574 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26404 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68523 2.70264 2.71902 2.76358 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83783 2.84609 2.86080 2.90884 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30929 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42143 4.58429 4.63807 Alpha virt. eigenvalues -- 4.69948 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037877 0.345229 0.344787 -0.041337 -0.054268 0.008150 2 C 0.345229 4.975751 -0.028470 0.359869 -0.032380 -0.041337 3 C 0.344787 -0.028470 4.934083 -0.032380 0.646552 -0.054268 4 C -0.041337 0.359869 -0.032380 4.975751 -0.028470 0.345229 5 C -0.054268 -0.032380 0.646552 -0.028470 4.934083 0.344787 6 C 0.008150 -0.041337 -0.054268 0.345229 0.344787 5.037877 7 C 0.343504 -0.026454 -0.034646 -0.024467 -0.017444 -0.049480 8 C -0.049480 -0.024467 -0.017444 -0.026454 -0.034646 0.343504 9 O -0.000946 0.000932 0.000864 -0.002392 0.002463 -0.044902 10 O -0.044902 -0.002392 0.002463 0.000932 0.000864 -0.000946 11 C 0.000869 0.000738 -0.000103 0.000738 -0.000103 0.000869 12 H 0.005385 -0.000112 -0.046139 0.003214 0.377215 -0.040689 13 H -0.040689 0.003214 0.377215 -0.000112 -0.046139 0.005385 14 H -0.000135 0.005253 0.007098 -0.039748 -0.034958 0.380738 15 H 0.380738 -0.039748 -0.034958 0.005253 0.007098 -0.000135 16 H -0.062442 0.005979 0.001920 0.000159 0.001695 0.003113 17 H 0.003113 0.000159 0.001695 0.005979 0.001920 -0.062442 18 H 0.002620 -0.001229 -0.000114 -0.001229 -0.000114 0.002620 19 H -0.000404 0.000132 0.000015 0.000132 0.000015 -0.000404 20 H 0.001600 -0.030653 0.002062 0.377254 -0.005004 -0.030033 21 H 0.001436 -0.032785 0.000977 0.371780 0.004989 -0.033026 22 H -0.030033 0.377254 -0.005004 -0.030653 0.002062 0.001600 23 H -0.033026 0.371780 0.004989 -0.032785 0.000977 0.001436 7 8 9 10 11 12 1 C 0.343504 -0.049480 -0.000946 -0.044902 0.000869 0.005385 2 C -0.026454 -0.024467 0.000932 -0.002392 0.000738 -0.000112 3 C -0.034646 -0.017444 0.000864 0.002463 -0.000103 -0.046139 4 C -0.024467 -0.026454 -0.002392 0.000932 0.000738 0.003214 5 C -0.017444 -0.034646 0.002463 0.000864 -0.000103 0.377215 6 C -0.049480 0.343504 -0.044902 -0.000946 0.000869 -0.040689 7 C 4.852206 0.328108 -0.030762 0.219710 -0.055851 0.000041 8 C 0.328108 4.852206 0.219710 -0.030762 -0.055851 0.002044 9 O -0.030762 0.219710 8.277268 -0.048703 0.263815 -0.000053 10 O 0.219710 -0.030762 -0.048703 8.277268 0.263815 0.000003 11 C -0.055851 -0.055851 0.263815 0.263815 4.518284 0.000000 12 H 0.000041 0.002044 -0.000053 0.000003 0.000000 0.626298 13 H 0.002044 0.000041 0.000003 -0.000053 0.000000 -0.007133 14 H 0.005671 -0.036863 0.000744 -0.000078 -0.000338 -0.006555 15 H -0.036863 0.005671 -0.000078 0.000744 -0.000338 -0.000136 16 H 0.385630 -0.036629 0.002677 -0.041433 0.005451 0.000012 17 H -0.036629 0.385630 -0.041433 0.002677 0.005451 0.000387 18 H 0.001901 0.001901 -0.053244 -0.053244 0.362890 0.000000 19 H 0.002674 0.002674 -0.033092 -0.033092 0.382779 0.000000 20 H 0.000252 0.004412 0.000157 -0.000018 0.000001 0.000558 21 H 0.002653 -0.010729 0.009786 -0.000396 -0.000847 -0.000193 22 H 0.004412 0.000252 -0.000018 0.000157 0.000001 -0.000003 23 H -0.010730 0.002653 -0.000396 0.009786 -0.000847 0.000020 13 14 15 16 17 18 1 C -0.040689 -0.000135 0.380738 -0.062442 0.003113 0.002620 2 C 0.003214 0.005253 -0.039748 0.005979 0.000159 -0.001229 3 C 0.377215 0.007098 -0.034958 0.001920 0.001695 -0.000114 4 C -0.000112 -0.039748 0.005253 0.000159 0.005979 -0.001229 5 C -0.046139 -0.034958 0.007098 0.001695 0.001920 -0.000114 6 C 0.005385 0.380738 -0.000135 0.003113 -0.062442 0.002620 7 C 0.002044 0.005671 -0.036863 0.385630 -0.036629 0.001901 8 C 0.000041 -0.036863 0.005671 -0.036629 0.385630 0.001901 9 O 0.000003 0.000744 -0.000078 0.002677 -0.041433 -0.053244 10 O -0.000053 -0.000078 0.000744 -0.041433 0.002677 -0.053244 11 C 0.000000 -0.000338 -0.000338 0.005451 0.005451 0.362890 12 H -0.007133 -0.006555 -0.000136 0.000012 0.000387 0.000000 13 H 0.626298 -0.000136 -0.006555 0.000387 0.000012 0.000000 14 H -0.000136 0.643191 -0.000001 -0.000175 -0.005636 0.000081 15 H -0.006555 -0.000001 0.643191 -0.005636 -0.000175 0.000081 16 H 0.000387 -0.000175 -0.005636 0.647009 -0.007006 -0.000610 17 H 0.000012 -0.005636 -0.000175 -0.007006 0.647009 -0.000610 18 H 0.000000 0.000081 0.000081 -0.000610 -0.000610 0.735543 19 H 0.000000 -0.000002 -0.000002 0.000232 0.000232 -0.075063 20 H -0.000003 -0.002838 -0.000152 0.000010 -0.000173 0.000022 21 H 0.000020 -0.001534 -0.000144 -0.000041 0.000281 -0.000430 22 H 0.000558 -0.000152 -0.002838 -0.000173 0.000010 0.000022 23 H -0.000193 -0.000144 -0.001534 0.000281 -0.000041 -0.000430 19 20 21 22 23 1 C -0.000404 0.001600 0.001436 -0.030033 -0.033026 2 C 0.000132 -0.030653 -0.032785 0.377254 0.371780 3 C 0.000015 0.002062 0.000977 -0.005004 0.004989 4 C 0.000132 0.377254 0.371780 -0.030653 -0.032785 5 C 0.000015 -0.005004 0.004989 0.002062 0.000977 6 C -0.000404 -0.030033 -0.033026 0.001600 0.001436 7 C 0.002674 0.000252 0.002653 0.004412 -0.010730 8 C 0.002674 0.004412 -0.010729 0.000252 0.002653 9 O -0.033092 0.000157 0.009786 -0.000018 -0.000396 10 O -0.033092 -0.000018 -0.000396 0.000157 0.009786 11 C 0.382779 0.000001 -0.000847 0.000001 -0.000847 12 H 0.000000 0.000558 -0.000193 -0.000003 0.000020 13 H 0.000000 -0.000003 0.000020 0.000558 -0.000193 14 H -0.000002 -0.002838 -0.001534 -0.000152 -0.000144 15 H -0.000002 -0.000152 -0.000144 -0.002838 -0.001534 16 H 0.000232 0.000010 -0.000041 -0.000173 0.000281 17 H 0.000232 -0.000173 0.000281 0.000010 -0.000041 18 H -0.075063 0.000022 -0.000430 0.000022 -0.000430 19 H 0.651654 -0.000002 0.000120 -0.000002 0.000120 20 H -0.000002 0.627794 -0.036259 -0.012162 0.004405 21 H 0.000120 -0.036259 0.623375 0.004405 -0.011462 22 H -0.000002 -0.012162 0.004405 0.627794 -0.036259 23 H 0.000120 0.004405 -0.011462 -0.036259 0.623375 Mulliken charges: 1 1 C -0.117644 2 C -0.186263 3 C -0.071195 4 C -0.186263 5 C -0.071195 6 C -0.117644 7 C 0.174520 8 C 0.174520 9 O -0.522399 10 O -0.522399 11 C 0.308575 12 H 0.085836 13 H 0.085836 14 H 0.086517 15 H 0.086517 16 H 0.099589 17 H 0.099589 18 H 0.078635 19 H 0.101281 20 H 0.098772 21 H 0.108023 22 H 0.098772 23 H 0.108023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031127 2 C 0.020532 3 C 0.014641 4 C 0.020532 5 C 0.014641 6 C -0.031127 7 C 0.274109 8 C 0.274109 9 O -0.522399 10 O -0.522399 11 C 0.488491 APT charges: 1 1 C 0.043352 2 C 0.069567 3 C -0.030744 4 C 0.069567 5 C -0.030744 6 C 0.043352 7 C 0.436602 8 C 0.436602 9 O -0.688715 10 O -0.688715 11 C 0.833506 12 H 0.008609 13 H 0.008609 14 H -0.043820 15 H -0.043820 16 H -0.063938 17 H -0.063938 18 H -0.102774 19 H -0.073586 20 H -0.038010 21 H -0.021477 22 H -0.038010 23 H -0.021477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000469 2 C 0.010081 3 C -0.022135 4 C 0.010081 5 C -0.022135 6 C -0.000469 7 C 0.372665 8 C 0.372665 9 O -0.688715 10 O -0.688715 11 C 0.657146 Electronic spatial extent (au): = 1323.2616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3804 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4849 YY= -66.7117 ZZ= -63.4767 XY= 0.0000 XZ= -2.2473 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4062 YY= -1.8206 ZZ= 1.4144 XY= 0.0000 XZ= -2.2473 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2406 YYY= 0.0000 ZZZ= -2.8199 XYY= 8.7297 XXY= 0.0000 XXZ= 1.6824 XZZ= -5.9479 YZZ= 0.0000 YYZ= -2.1606 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6899 YYYY= -446.5308 ZZZZ= -383.1686 XXXY= 0.0001 XXXZ= -18.3753 YYYX= 0.0001 YYYZ= -0.0003 ZZZX= 7.8739 ZZZY= -0.0002 XXYY= -234.4306 XXZZ= -209.8656 YYZZ= -135.9464 XXYZ= -0.0002 YYXZ= -4.0374 ZZXY= -0.0001 N-N= 6.769822304799D+02 E-N=-2.519210017549D+03 KE= 4.960456682766D+02 Exact polarizability: 97.052 0.000 88.182 -6.496 0.000 79.779 Approx polarizability: 133.162 0.000 144.611 -10.760 0.000 115.937 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 --- -9.3454 -3.1583 -0.0008 -0.0007 0.0007 6.1895 Low frequencies --- 109.3069 159.5593 236.2581 Diagonal vibrational polarizability: 12.1432008 3.4485438 9.8360369 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 -- 109.3051 159.5575 236.2574 Red. masses -- 5.2841 2.3073 4.1824 Frc consts -- 0.0372 0.0346 0.1375 IR Inten -- 0.0513 7.9339 4.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 2 6 -0.07 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 3 6 -0.02 0.08 0.06 0.01 0.00 -0.04 -0.09 0.00 -0.06 4 6 0.07 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 5 6 0.02 0.08 -0.06 0.01 0.00 -0.04 -0.09 0.00 -0.06 6 6 0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 7 6 0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 8 6 -0.02 -0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.07 9 8 0.06 0.04 0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 10 8 -0.06 0.04 -0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 11 6 0.00 0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 12 1 0.04 0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 13 1 -0.04 0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 14 1 0.12 -0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 15 1 -0.12 -0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 16 1 0.20 -0.09 -0.06 -0.02 -0.02 0.03 0.14 -0.01 0.07 17 1 -0.20 -0.09 0.06 -0.02 0.02 0.03 0.14 0.01 0.07 18 1 0.00 0.42 0.00 -0.66 0.00 -0.14 0.03 0.00 -0.11 19 1 0.00 0.06 0.00 -0.10 0.00 -0.64 -0.07 0.00 -0.02 20 1 0.14 -0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 -0.02 21 1 0.12 -0.25 -0.04 0.03 0.01 -0.01 0.28 0.01 0.28 22 1 -0.14 -0.10 0.11 0.03 0.01 0.00 0.30 0.01 -0.02 23 1 -0.12 -0.25 0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 4 5 6 A A A Frequencies -- 249.2393 349.7550 366.8543 Red. masses -- 1.8082 2.4568 4.4995 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2762 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 2 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 3 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 4 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 6 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 9 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 10 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 11 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 12 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 13 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 14 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 15 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 16 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 17 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 18 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 19 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 20 1 0.40 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 21 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 22 1 -0.40 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 23 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 8 9 A A A Frequencies -- 396.9365 488.8848 583.6946 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4172 1.9161 0.3555 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.01 2 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 3 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 5 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 6 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.01 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 -0.01 8 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.01 9 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 10 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 11 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 12 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 13 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 14 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 15 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 16 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 -0.01 17 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.01 18 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 19 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 20 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 21 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 22 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 23 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 10 11 12 A A A Frequencies -- 620.5169 638.2673 717.2810 Red. masses -- 3.7086 5.9079 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3727 3.9847 36.0059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.13 0.03 0.29 -0.01 0.02 0.03 0.02 2 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.00 0.01 -0.05 3 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 4 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.00 -0.01 -0.05 5 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 6 6 0.02 -0.03 -0.13 0.03 -0.29 -0.01 0.02 -0.03 0.02 7 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 9 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 10 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 11 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 12 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 13 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 14 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 15 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 16 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 17 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 18 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 19 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 0.07 0.09 -0.24 -0.07 0.07 -0.03 0.06 0.06 -0.09 21 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.06 -0.01 0.05 22 1 -0.07 0.09 0.24 -0.07 -0.07 -0.03 0.06 -0.06 -0.09 23 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.06 0.01 0.05 13 14 15 A A A Frequencies -- 743.1579 792.4290 795.7011 Red. masses -- 9.8424 5.0962 3.8456 Frc consts -- 3.2027 1.8855 1.4345 IR Inten -- 0.2119 5.0709 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 2 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.15 3 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 4 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.15 5 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 6 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 8 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 9 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.02 10 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.02 11 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.04 0.00 0.04 12 1 -0.02 -0.01 0.04 0.15 -0.03 -0.05 0.16 0.15 0.11 13 1 -0.02 0.01 0.04 -0.15 -0.03 0.05 0.16 -0.15 0.11 14 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.19 -0.20 -0.04 15 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.19 0.20 -0.04 16 1 0.03 -0.05 0.05 -0.01 0.15 -0.18 -0.17 0.25 -0.13 17 1 0.03 0.05 0.05 0.01 0.15 0.18 -0.17 -0.25 -0.13 18 1 -0.45 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 20 1 0.02 0.00 -0.07 -0.10 -0.06 0.19 -0.08 -0.14 0.28 21 1 0.01 0.02 -0.01 -0.06 -0.07 -0.31 -0.07 0.03 0.05 22 1 0.02 0.00 -0.07 0.10 -0.06 -0.19 -0.08 0.14 0.28 23 1 0.01 -0.02 -0.01 0.06 -0.07 0.31 -0.07 -0.03 0.05 16 17 18 A A A Frequencies -- 828.4254 833.3680 867.3784 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9666 4.6183 6.9282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.03 -0.10 2 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 3 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 6 6 0.01 0.05 0.02 0.00 0.11 0.03 -0.04 -0.03 -0.10 7 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 8 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 9 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 10 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 12 1 -0.08 0.01 0.01 -0.14 -0.20 0.13 -0.07 0.01 -0.20 13 1 -0.08 -0.01 0.01 0.14 -0.20 -0.13 -0.07 -0.01 -0.20 14 1 -0.01 0.05 0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 15 1 -0.01 -0.05 0.07 -0.03 0.11 -0.14 -0.19 0.02 -0.38 16 1 0.01 0.08 0.00 -0.15 -0.24 -0.16 -0.01 -0.29 -0.02 17 1 0.01 -0.08 0.00 0.15 -0.24 0.16 -0.01 0.29 -0.02 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 20 1 -0.23 -0.29 0.22 -0.01 -0.16 -0.24 -0.09 -0.31 0.14 21 1 -0.19 0.34 -0.34 0.02 -0.16 -0.32 -0.10 0.02 -0.04 22 1 -0.23 0.29 0.22 0.01 -0.16 0.24 -0.09 0.31 0.14 23 1 -0.19 -0.34 -0.34 -0.02 -0.16 0.32 -0.10 -0.02 -0.04 19 20 21 A A A Frequencies -- 949.9437 959.9498 966.0046 Red. masses -- 2.3504 2.4327 1.3985 Frc consts -- 1.2496 1.3208 0.7689 IR Inten -- 15.0859 0.2148 1.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.02 -0.13 0.11 0.05 -0.02 -0.02 0.02 2 6 0.06 0.01 0.03 0.01 -0.08 -0.01 -0.04 0.01 -0.01 3 6 -0.08 0.02 0.07 0.14 0.04 -0.06 0.09 0.00 0.07 4 6 -0.06 0.01 -0.03 0.01 0.08 -0.01 0.04 0.01 0.01 5 6 0.08 0.02 -0.07 0.14 -0.04 -0.06 -0.09 0.00 -0.07 6 6 -0.09 -0.04 -0.02 -0.13 -0.11 0.05 0.02 -0.02 -0.02 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 0.03 0.01 0.00 8 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 -0.03 0.01 0.00 9 8 -0.01 0.07 0.00 0.01 0.01 0.01 0.00 0.01 0.00 10 8 0.01 0.07 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 11 6 0.00 -0.16 0.00 0.04 0.00 -0.03 0.00 -0.03 0.00 12 1 0.32 0.23 0.10 0.14 -0.05 -0.10 0.20 -0.07 0.61 13 1 -0.32 0.23 -0.10 0.14 0.05 -0.10 -0.20 -0.07 -0.61 14 1 -0.26 -0.05 -0.02 -0.41 -0.12 0.24 0.09 -0.01 -0.06 15 1 0.26 -0.05 0.02 -0.41 0.12 0.24 -0.09 -0.01 0.06 16 1 0.07 -0.19 -0.20 -0.02 -0.02 -0.01 0.06 0.03 0.01 17 1 -0.07 -0.19 0.20 -0.02 0.02 -0.01 -0.06 0.03 -0.01 18 1 0.00 -0.07 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 19 1 0.00 -0.27 0.00 0.04 0.00 -0.02 0.00 -0.05 0.00 20 1 0.05 -0.01 -0.19 -0.08 -0.07 0.04 -0.05 0.02 0.16 21 1 0.03 0.06 0.20 -0.06 0.36 0.11 -0.03 0.02 -0.12 22 1 -0.05 -0.01 0.19 -0.08 0.07 0.04 0.05 0.02 -0.16 23 1 -0.03 0.06 -0.20 -0.06 -0.36 0.11 0.03 0.02 0.12 22 23 24 A A A Frequencies -- 985.3064 997.7277 1022.9867 Red. masses -- 2.5964 4.8948 4.5247 Frc consts -- 1.4852 2.8708 2.7898 IR Inten -- 35.9989 16.1593 10.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 2 6 -0.06 0.03 0.02 0.00 -0.01 0.00 0.01 -0.07 -0.12 3 6 0.04 0.02 -0.12 -0.02 0.01 -0.02 -0.09 -0.09 0.05 4 6 0.06 0.03 -0.02 0.00 0.01 0.00 -0.01 -0.07 0.12 5 6 -0.04 0.02 0.12 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 6 6 0.04 -0.08 -0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 7 6 0.09 0.04 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 6 -0.09 0.04 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 9 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 10 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 11 6 0.00 -0.20 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 12 1 -0.31 -0.10 -0.24 0.04 0.04 0.02 0.07 -0.13 -0.05 13 1 0.31 -0.10 0.24 0.04 -0.04 0.02 -0.07 -0.13 0.05 14 1 0.19 -0.07 -0.11 -0.29 -0.01 -0.03 0.11 0.25 0.14 15 1 -0.19 -0.07 0.11 -0.29 0.01 -0.03 -0.11 0.25 -0.14 16 1 0.26 0.00 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 17 1 -0.26 0.00 0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 18 1 0.00 -0.12 0.00 -0.21 0.00 0.20 0.00 -0.12 0.00 19 1 0.00 -0.29 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 20 1 -0.08 0.06 0.20 0.00 -0.06 -0.04 0.01 -0.10 0.08 21 1 -0.03 0.06 -0.19 -0.01 0.06 0.01 -0.02 -0.14 0.04 22 1 0.08 0.06 -0.20 0.00 0.06 -0.04 -0.01 -0.10 -0.08 23 1 0.03 0.06 0.19 -0.01 -0.06 0.01 0.02 -0.14 -0.04 25 26 27 A A A Frequencies -- 1025.7104 1048.5839 1062.9724 Red. masses -- 2.4574 2.1290 3.0577 Frc consts -- 1.5232 1.3792 2.0356 IR Inten -- 8.1082 0.9667 10.5784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 0.10 0.00 0.02 2 6 0.01 0.18 -0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 3 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 4 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 0.12 0.00 0.01 5 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 0.02 0.02 6 6 -0.08 0.05 0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 7 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.06 8 6 0.05 -0.10 0.01 0.07 -0.05 0.07 -0.16 -0.05 0.06 9 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 -0.04 -0.06 10 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 -0.04 0.06 11 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.15 0.00 12 1 -0.05 -0.19 0.06 -0.11 -0.19 0.04 0.09 0.17 -0.11 13 1 -0.05 0.19 0.06 0.11 -0.19 -0.04 -0.09 0.17 0.11 14 1 -0.05 0.04 0.00 0.02 0.06 -0.54 -0.36 0.00 -0.01 15 1 -0.05 -0.04 0.00 -0.02 0.06 0.54 0.36 0.00 0.01 16 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 -0.02 -0.06 -0.06 17 1 0.12 -0.41 0.13 0.09 -0.17 0.12 0.02 -0.06 0.06 18 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.11 0.00 19 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 20 1 -0.01 -0.36 -0.15 0.01 0.12 0.09 -0.12 -0.06 0.33 21 1 -0.03 -0.16 -0.10 -0.02 0.11 0.14 -0.07 0.09 -0.29 22 1 -0.01 0.36 -0.15 -0.01 0.12 -0.09 0.12 -0.06 -0.33 23 1 -0.03 0.16 -0.10 0.02 0.11 -0.14 0.07 0.09 0.29 28 29 30 A A A Frequencies -- 1088.8237 1113.3116 1133.8387 Red. masses -- 2.7615 2.8934 2.0083 Frc consts -- 1.9289 2.1130 1.5211 IR Inten -- 24.2412 13.1161 117.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.16 -0.09 -0.01 0.00 0.02 -0.01 -0.01 2 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 3 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 5 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 6 6 0.06 -0.03 0.16 0.09 -0.01 0.00 0.02 0.01 -0.01 7 6 -0.11 -0.13 -0.06 0.16 0.04 -0.13 0.07 -0.04 -0.02 8 6 -0.11 0.13 -0.06 -0.16 0.04 0.13 0.07 0.04 -0.02 9 8 0.04 -0.01 0.00 0.07 -0.04 -0.05 -0.08 0.03 0.08 10 8 0.04 0.01 0.00 -0.07 -0.04 0.05 -0.08 -0.03 0.08 11 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.06 0.00 -0.18 12 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 13 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 14 1 -0.26 -0.04 0.25 0.40 0.00 0.04 -0.29 0.01 -0.16 15 1 -0.26 0.04 0.25 -0.40 0.00 -0.04 -0.29 -0.01 -0.16 16 1 0.00 -0.18 -0.08 0.13 0.23 -0.05 0.03 0.28 0.12 17 1 0.00 0.18 -0.08 -0.13 0.23 0.05 0.03 -0.28 0.12 18 1 0.10 0.00 -0.03 0.00 -0.12 0.00 0.39 0.00 -0.20 19 1 -0.03 0.00 0.07 0.00 -0.05 0.00 -0.05 0.00 0.23 20 1 0.02 0.11 0.08 0.10 0.12 -0.26 0.02 0.15 0.07 21 1 0.04 -0.34 -0.22 0.06 -0.09 0.26 0.01 -0.06 -0.06 22 1 0.02 -0.11 0.08 -0.10 0.12 0.26 0.02 -0.15 0.07 23 1 0.04 0.34 -0.22 -0.06 -0.09 -0.26 0.01 0.06 -0.06 31 32 33 A A A Frequencies -- 1149.9386 1163.0645 1186.3652 Red. masses -- 1.3230 1.0847 2.0943 Frc consts -- 1.0308 0.8645 1.7367 IR Inten -- 29.3526 8.2498 119.2894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 2 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 4 6 0.00 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 6 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 7 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 0.04 8 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 0.04 9 8 0.02 -0.02 -0.05 0.01 -0.01 -0.01 0.11 0.00 -0.02 10 8 0.02 0.02 -0.05 0.01 0.01 -0.01 0.11 0.00 -0.02 11 6 0.02 0.00 0.10 0.01 0.00 0.03 -0.21 0.00 -0.03 12 1 0.21 0.40 -0.14 -0.17 -0.32 0.09 0.06 0.11 -0.05 13 1 0.21 -0.40 -0.14 -0.17 0.32 0.09 0.06 -0.11 -0.05 14 1 -0.24 0.02 -0.03 -0.13 -0.02 -0.31 0.01 0.01 -0.09 15 1 -0.24 -0.02 -0.03 -0.13 0.02 -0.31 0.01 -0.01 -0.09 16 1 0.04 0.23 0.11 0.06 0.21 0.09 0.07 0.18 0.09 17 1 0.04 -0.23 0.11 0.06 -0.21 0.09 0.07 -0.18 0.09 18 1 -0.31 0.00 0.13 -0.09 0.00 0.04 0.48 0.00 -0.12 19 1 0.12 0.00 -0.29 0.04 0.00 -0.09 -0.36 0.00 0.61 20 1 0.00 0.07 0.05 -0.02 0.33 0.25 -0.01 0.04 0.04 21 1 0.01 -0.11 -0.08 0.01 0.02 -0.01 0.00 0.04 0.04 22 1 0.00 -0.07 0.05 -0.02 -0.33 0.25 -0.01 -0.04 0.04 23 1 0.01 0.11 -0.08 0.01 -0.02 -0.01 0.00 -0.04 0.04 34 35 36 A A A Frequencies -- 1201.8482 1212.7661 1260.5009 Red. masses -- 1.2953 1.0616 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5711 0.0208 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 3 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 5 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 6 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 7 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 9 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 12 1 0.14 0.22 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 13 1 0.14 -0.22 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 14 1 0.20 0.03 -0.31 0.00 0.00 0.04 0.34 0.01 0.06 15 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 16 1 0.06 0.05 0.02 0.01 0.07 0.03 -0.05 0.14 0.03 17 1 0.06 -0.05 0.02 -0.01 0.07 -0.03 0.05 0.14 -0.03 18 1 -0.06 0.00 0.02 0.00 0.70 0.00 0.00 -0.02 0.00 19 1 0.04 0.00 -0.05 0.00 -0.70 0.00 0.00 0.04 0.00 20 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 -0.04 -0.40 -0.10 21 1 -0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 0.14 22 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 0.04 -0.40 0.10 23 1 -0.02 -0.40 0.34 0.00 0.00 0.01 0.04 0.40 -0.14 37 38 39 A A A Frequencies -- 1281.8618 1296.4196 1317.7373 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3718 0.5880 0.2977 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 2 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 3 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 4 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 5 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 9 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 10 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 -0.08 -0.15 0.07 0.05 0.04 -0.02 -0.11 -0.13 0.05 13 1 -0.08 0.15 0.07 -0.05 0.04 0.02 0.11 -0.13 -0.05 14 1 -0.27 -0.03 0.08 0.04 0.02 -0.52 -0.33 -0.02 0.13 15 1 -0.27 0.03 0.08 -0.04 0.02 0.52 0.33 -0.02 -0.13 16 1 -0.20 0.29 0.16 -0.11 -0.24 -0.05 0.34 -0.26 -0.09 17 1 -0.20 -0.29 0.16 0.11 -0.24 0.05 -0.34 -0.26 0.09 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 19 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 20 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 21 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 22 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 23 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 40 41 42 A A A Frequencies -- 1329.5067 1338.0715 1364.3368 Red. masses -- 1.3075 1.3151 1.6684 Frc consts -- 1.3617 1.3873 1.8297 IR Inten -- 0.7091 0.0056 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.08 -0.06 -0.01 2 6 0.00 -0.02 0.03 0.00 0.07 -0.05 -0.01 0.06 -0.02 3 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.05 -0.01 -0.06 -0.02 5 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.08 0.06 -0.01 7 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.01 0.12 0.00 8 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.01 -0.12 0.00 9 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 10 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 -0.22 0.07 0.06 0.14 -0.04 -0.03 -0.02 0.03 13 1 0.13 -0.22 -0.07 -0.06 0.14 0.04 -0.03 0.02 0.03 14 1 -0.34 0.00 -0.03 -0.13 0.00 -0.36 -0.46 0.05 0.04 15 1 0.34 0.00 0.03 0.13 0.00 0.36 -0.46 -0.05 0.04 16 1 -0.12 0.43 0.17 0.07 0.14 0.07 -0.01 -0.33 -0.19 17 1 0.12 0.43 -0.17 -0.07 0.14 -0.07 -0.01 0.33 -0.19 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 19 1 0.00 -0.12 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 20 1 -0.02 0.05 0.05 0.03 -0.36 -0.29 0.00 0.11 0.09 21 1 0.01 0.16 0.13 0.00 -0.18 -0.17 -0.01 0.20 0.21 22 1 0.02 0.05 -0.05 -0.03 -0.36 0.29 0.00 -0.11 0.09 23 1 -0.01 0.16 -0.13 0.00 -0.18 0.17 -0.01 -0.20 0.21 43 44 45 A A A Frequencies -- 1369.8170 1386.2748 1386.8759 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4954 IR Inten -- 7.8220 0.1555 1.1448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.07 0.00 -0.06 -0.01 0.00 0.08 2 6 -0.01 -0.06 0.02 -0.01 0.00 0.02 0.00 -0.06 0.01 3 6 0.00 0.01 0.00 -0.07 0.02 0.03 0.01 -0.01 -0.01 4 6 -0.01 0.06 0.02 0.01 0.00 -0.02 0.00 0.06 0.01 5 6 0.00 -0.01 0.00 0.07 0.02 -0.03 0.01 0.01 -0.01 6 6 0.03 -0.02 0.02 -0.07 0.00 0.06 -0.01 0.00 0.08 7 6 -0.06 0.03 -0.01 -0.06 -0.02 -0.02 0.03 0.05 0.00 8 6 -0.06 -0.03 -0.01 0.06 -0.02 0.02 0.03 -0.05 0.00 9 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 10 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.01 -0.03 0.00 -0.08 -0.22 0.04 0.02 0.02 0.00 13 1 -0.01 0.03 0.00 0.08 -0.22 -0.04 0.02 -0.02 0.00 14 1 -0.08 -0.03 -0.22 0.12 0.01 -0.18 -0.08 0.01 -0.43 15 1 -0.08 0.03 -0.22 -0.12 0.01 0.18 -0.08 -0.01 -0.43 16 1 0.57 -0.10 -0.06 0.54 0.15 0.05 -0.42 -0.14 -0.09 17 1 0.57 0.10 -0.06 -0.54 0.15 -0.05 -0.42 0.14 -0.09 18 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 19 1 0.02 0.00 -0.02 0.00 0.21 0.00 -0.02 0.00 0.04 20 1 0.02 -0.19 -0.20 -0.02 0.10 0.08 0.03 -0.11 -0.15 21 1 0.01 -0.11 -0.08 0.01 -0.09 -0.09 -0.01 -0.14 -0.19 22 1 0.02 0.19 -0.20 0.02 0.10 -0.08 0.03 0.11 -0.15 23 1 0.01 0.11 -0.08 -0.01 -0.09 0.09 -0.01 0.14 -0.19 46 47 48 A A A Frequencies -- 1402.2008 1448.9919 1506.0264 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7687 8.2001 1.1082 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 3 6 -0.09 0.06 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 5 6 0.09 0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.05 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 7 6 0.05 0.03 0.03 -0.05 0.02 0.01 0.00 0.00 0.00 8 6 -0.05 0.03 -0.03 0.05 0.02 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 12 1 -0.21 -0.45 0.11 -0.01 -0.02 0.00 0.01 0.02 0.00 13 1 0.21 -0.45 -0.11 0.01 -0.02 0.00 -0.01 0.02 0.00 14 1 0.06 -0.05 -0.02 0.05 0.00 0.01 0.00 0.01 0.01 15 1 -0.06 -0.05 0.02 -0.05 0.00 -0.01 0.00 0.01 -0.01 16 1 -0.31 -0.18 -0.07 0.18 -0.08 -0.02 0.01 0.00 0.00 17 1 0.31 -0.18 0.07 -0.18 -0.08 0.02 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 19 1 0.00 -0.06 0.00 0.00 -0.62 0.00 0.00 -0.01 0.00 20 1 0.00 -0.15 -0.10 0.00 0.01 0.01 -0.32 -0.24 0.28 21 1 0.01 -0.16 -0.11 0.00 0.01 0.00 0.29 -0.27 0.32 22 1 0.00 -0.15 0.10 0.00 0.01 -0.01 0.32 -0.24 -0.28 23 1 -0.01 -0.16 0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 49 50 51 A A A Frequencies -- 1524.1848 1575.1350 1685.8515 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5986 9.6990 IR Inten -- 6.5314 4.2151 1.1147 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 -0.01 -0.06 0.00 2 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 4 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 15 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 16 1 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.03 0.00 17 1 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.03 0.00 18 1 -0.11 0.00 0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 20 1 0.32 0.24 -0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 21 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 0.03 -0.01 0.06 22 1 0.32 -0.24 -0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 23 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 0.03 0.01 0.06 52 53 54 A A A Frequencies -- 2968.1939 3054.1842 3062.8986 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0253 5.8671 IR Inten -- 102.9551 88.7441 18.3066 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 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 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.07 -0.08 0.00 -0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 16 1 0.00 -0.01 0.01 0.00 0.03 -0.08 0.00 0.05 -0.12 17 1 0.00 0.01 0.01 0.00 -0.03 -0.08 0.00 0.05 0.12 18 1 0.14 0.00 0.97 0.01 0.00 0.18 0.00 0.00 0.00 19 1 -0.19 0.00 -0.07 0.94 0.00 0.23 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.39 0.17 -0.25 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 -0.19 22 1 0.00 0.00 0.00 0.01 0.01 0.01 0.39 0.17 0.25 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 0.19 55 56 57 A A A Frequencies -- 3066.5625 3072.3899 3080.2372 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0202 5.9081 6.0778 IR Inten -- 1.7254 32.7695 74.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 2 6 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 15 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 16 1 -0.01 -0.25 0.63 0.00 0.02 -0.05 -0.01 -0.25 0.61 17 1 0.01 -0.25 -0.63 0.00 -0.02 -0.05 -0.01 0.25 0.61 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.11 0.00 0.03 20 1 -0.09 0.04 -0.06 0.38 -0.16 0.24 0.07 -0.03 0.05 21 1 0.09 0.03 -0.04 -0.40 -0.16 0.19 -0.06 -0.02 0.03 22 1 0.09 0.04 0.06 0.38 0.16 0.24 0.07 0.03 0.05 23 1 -0.09 0.03 0.04 -0.40 0.16 0.19 -0.06 0.02 0.03 58 59 60 A A A Frequencies -- 3093.4551 3097.1591 3099.4806 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1471 6.2643 IR Inten -- 74.8114 1.7252 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 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 0.01 0.00 -0.01 0.01 -0.07 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.03 -0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 13 1 -0.04 -0.03 0.02 0.03 0.03 -0.01 0.00 0.00 0.00 14 1 -0.02 0.69 0.01 -0.02 0.64 0.01 0.00 -0.02 0.00 15 1 0.02 0.69 -0.01 -0.02 -0.64 0.01 0.00 -0.02 0.00 16 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 17 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 20 1 -0.04 0.02 -0.03 -0.09 0.04 -0.06 0.38 -0.17 0.26 21 1 0.07 0.03 -0.04 0.10 0.04 -0.05 0.42 0.18 -0.21 22 1 0.04 0.02 0.03 -0.09 -0.04 -0.06 -0.38 -0.17 -0.26 23 1 -0.07 0.03 0.04 0.10 -0.04 -0.05 -0.42 0.18 0.21 61 62 63 A A A Frequencies -- 3118.1174 3181.3002 3203.8313 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7042 6.8553 29.0893 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 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 4 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.39 -0.26 13 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.39 -0.26 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.902521527.382451666.90844 X 0.99994 0.00000 -0.01125 Y 0.00000 1.00000 -0.00001 Z 0.01125 0.00001 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01219 1.18159 1.08269 Zero-point vibrational energy 524070.5 (Joules/Mol) 125.25587 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.27 229.57 339.92 358.60 503.22 (Kelvin) 527.82 571.10 703.40 839.81 892.78 918.32 1032.01 1069.24 1140.13 1144.83 1191.92 1199.03 1247.96 1366.76 1381.15 1389.86 1417.63 1435.51 1471.85 1475.77 1508.68 1529.38 1566.57 1601.81 1631.34 1654.50 1673.39 1706.91 1729.19 1744.90 1813.58 1844.31 1865.26 1895.93 1912.86 1925.18 1962.97 1970.86 1994.54 1995.40 2017.45 2084.77 2166.83 2192.96 2266.27 2425.56 4270.56 4394.28 4406.82 4412.09 4420.48 4431.77 4450.79 4456.12 4459.46 4486.27 4577.18 4609.59 Zero-point correction= 0.199608 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166880 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.658 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174123D-76 -76.759144 -176.744460 Total V=0 0.113223D+16 15.053935 34.662967 Vib (Bot) 0.436645D-90 -90.359872 -208.061294 Vib (Bot) 1 0.187404D+01 0.272779 0.628096 Vib (Bot) 2 0.126721D+01 0.102849 0.236818 Vib (Bot) 3 0.831352D+00 -0.080215 -0.184702 Vib (Bot) 4 0.783351D+00 -0.106043 -0.244174 Vib (Bot) 5 0.527595D+00 -0.277699 -0.639427 Vib (Bot) 6 0.497333D+00 -0.303352 -0.698495 Vib (Bot) 7 0.450035D+00 -0.346754 -0.798431 Vib (Bot) 8 0.339481D+00 -0.469184 -1.080336 Vib (Bot) 9 0.260098D+00 -0.584863 -1.346696 Vib (Bot) 10 0.235547D+00 -0.627922 -1.445844 Vib (V=0) 0.283927D+02 1.453207 3.346133 Vib (V=0) 1 0.243959D+01 0.387317 0.891831 Vib (V=0) 2 0.186229D+01 0.270046 0.621805 Vib (V=0) 3 0.147013D+01 0.167355 0.385349 Vib (V=0) 4 0.142932D+01 0.155130 0.357200 Vib (V=0) 5 0.122688D+01 0.088803 0.204475 Vib (V=0) 6 0.120522D+01 0.081068 0.186665 Vib (V=0) 7 0.117270D+01 0.069189 0.159312 Vib (V=0) 8 0.110436D+01 0.043110 0.099263 Vib (V=0) 9 0.106361D+01 0.026781 0.061665 Vib (V=0) 10 0.105270D+01 0.022307 0.051363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540940D+06 5.733149 13.201063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073762 -0.000030939 -0.000026755 2 6 0.000002554 -0.000055580 0.000022512 3 6 -0.000067975 0.000044770 0.000039492 4 6 0.000002546 0.000055576 0.000022469 5 6 -0.000068097 -0.000044819 0.000039502 6 6 0.000074116 0.000030931 -0.000026612 7 6 -0.000044253 0.000085673 -0.000020547 8 6 -0.000044553 -0.000085598 -0.000020609 9 8 0.000064537 -0.000089191 -0.000085183 10 8 0.000064430 0.000089106 -0.000085113 11 6 -0.000233383 0.000000121 0.000213259 12 1 -0.000002042 -0.000009259 -0.000004351 13 1 -0.000002047 0.000009273 -0.000004354 14 1 -0.000001017 0.000014584 0.000004270 15 1 -0.000000961 -0.000014578 0.000004309 16 1 -0.000021396 -0.000012202 0.000027735 17 1 -0.000021358 0.000012176 0.000027742 18 1 0.000063119 -0.000000004 -0.000113588 19 1 0.000089495 -0.000000016 -0.000031316 20 1 -0.000011338 -0.000011060 0.000018646 21 1 0.000047570 -0.000009403 -0.000010060 22 1 -0.000011306 0.000011083 0.000018592 23 1 0.000047595 0.000009354 -0.000010042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233383 RMS 0.000057909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106896 RMS 0.000024969 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08814 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17338 0.17937 0.19543 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25445 0.26760 Eigenvalues --- 0.27026 0.29425 0.29930 0.31691 0.31838 Eigenvalues --- 0.33308 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34853 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 71.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052335 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R2 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R3 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R4 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R5 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R6 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R7 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R8 2.53085 0.00001 0.00000 0.00006 0.00006 2.53091 R9 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R10 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R11 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R12 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R13 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R14 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R15 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R16 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R17 2.93768 0.00008 0.00000 0.00039 0.00039 2.93807 R18 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R19 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R20 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R21 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R22 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R23 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R24 2.08451 -0.00011 0.00000 -0.00043 -0.00043 2.08407 R25 2.07335 -0.00008 0.00000 -0.00036 -0.00036 2.07299 A1 1.88656 -0.00002 0.00000 -0.00005 -0.00004 1.88652 A2 1.89879 0.00004 0.00000 0.00032 0.00032 1.89911 A3 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A4 1.85674 0.00000 0.00000 -0.00011 -0.00011 1.85663 A5 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A6 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A7 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A8 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A9 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A10 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A11 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A12 1.86714 -0.00001 0.00000 -0.00032 -0.00032 1.86682 A13 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A14 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A15 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A16 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A17 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A18 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A19 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A20 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A21 1.86714 -0.00001 0.00000 -0.00032 -0.00032 1.86682 A22 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A23 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A24 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A25 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A26 1.89879 0.00004 0.00000 0.00032 0.00032 1.89911 A27 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A28 1.85674 0.00000 0.00000 -0.00011 -0.00011 1.85663 A29 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A30 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A31 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A32 1.98719 0.00001 0.00000 0.00044 0.00044 1.98763 A33 1.90965 0.00001 0.00000 -0.00003 -0.00003 1.90962 A34 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A35 1.95202 0.00001 0.00000 -0.00003 -0.00003 1.95199 A36 1.87196 -0.00002 0.00000 -0.00022 -0.00022 1.87174 A37 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A38 1.98719 0.00001 0.00000 0.00044 0.00044 1.98763 A39 1.90966 0.00001 0.00000 -0.00003 -0.00003 1.90962 A40 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A41 1.95202 0.00001 0.00000 -0.00003 -0.00003 1.95199 A42 1.87196 -0.00002 0.00000 -0.00022 -0.00022 1.87174 A43 1.90429 -0.00001 0.00000 -0.00028 -0.00029 1.90400 A44 1.90429 -0.00001 0.00000 -0.00028 -0.00028 1.90400 A45 1.88989 0.00000 0.00000 -0.00027 -0.00027 1.88961 A46 1.92871 -0.00002 0.00000 -0.00015 -0.00015 1.92855 A47 1.90442 -0.00001 0.00000 -0.00017 -0.00017 1.90425 A48 1.92871 -0.00002 0.00000 -0.00015 -0.00015 1.92855 A49 1.90442 -0.00001 0.00000 -0.00017 -0.00017 1.90425 A50 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 D1 -0.95606 0.00000 0.00000 -0.00004 -0.00004 -0.95610 D2 1.16531 0.00000 0.00000 0.00011 0.00011 1.16542 D3 -3.08612 -0.00002 0.00000 -0.00029 -0.00029 -3.08641 D4 1.05327 0.00000 0.00000 -0.00003 -0.00003 1.05324 D5 -3.10854 0.00001 0.00000 0.00012 0.00012 -3.10843 D6 -1.07679 -0.00001 0.00000 -0.00028 -0.00028 -1.07707 D7 -3.11925 0.00001 0.00000 0.00003 0.00003 -3.11921 D8 -0.99788 0.00001 0.00000 0.00018 0.00018 -0.99770 D9 1.03388 0.00000 0.00000 -0.00022 -0.00022 1.03366 D10 1.00793 0.00001 0.00000 0.00004 0.00004 1.00797 D11 -2.11848 0.00001 0.00000 -0.00014 -0.00014 -2.11862 D12 -1.02884 -0.00002 0.00000 -0.00025 -0.00025 -1.02909 D13 2.12794 -0.00002 0.00000 -0.00043 -0.00043 2.12750 D14 -3.13279 0.00000 0.00000 -0.00013 -0.00013 -3.13292 D15 0.02399 0.00000 0.00000 -0.00031 -0.00031 0.02368 D16 -1.05361 0.00001 0.00000 0.00011 0.00011 -1.05350 D17 0.99010 0.00002 0.00000 0.00027 0.00027 0.99037 D18 3.08423 0.00001 0.00000 0.00025 0.00025 3.08448 D19 0.97497 0.00000 0.00000 0.00015 0.00015 0.97513 D20 3.01868 0.00002 0.00000 0.00032 0.00032 3.01899 D21 -1.17037 0.00001 0.00000 0.00030 0.00030 -1.17007 D22 3.11002 0.00000 0.00000 0.00009 0.00009 3.11011 D23 -1.12946 0.00001 0.00000 0.00026 0.00026 -1.12921 D24 0.96467 0.00000 0.00000 0.00024 0.00024 0.96491 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10071 0.00001 0.00000 0.00010 0.00010 2.10081 D27 -2.10428 0.00000 0.00000 -0.00008 -0.00008 -2.10436 D28 -2.10071 -0.00001 0.00000 -0.00009 -0.00009 -2.10081 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07819 -0.00001 0.00000 -0.00017 -0.00017 2.07802 D31 2.10428 0.00000 0.00000 0.00008 0.00008 2.10436 D32 -2.07820 0.00001 0.00000 0.00017 0.00017 -2.07802 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.12604 0.00000 0.00000 -0.00019 -0.00019 -3.12623 D36 3.12604 0.00000 0.00000 0.00019 0.00019 3.12623 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95606 0.00000 0.00000 0.00003 0.00003 0.95610 D39 -1.05327 0.00000 0.00000 0.00003 0.00003 -1.05324 D40 3.11925 -0.00001 0.00000 -0.00003 -0.00003 3.11921 D41 -1.16531 0.00000 0.00000 -0.00011 -0.00011 -1.16542 D42 3.10855 -0.00001 0.00000 -0.00012 -0.00012 3.10843 D43 0.99788 -0.00001 0.00000 -0.00018 -0.00018 0.99770 D44 3.08612 0.00002 0.00000 0.00029 0.00029 3.08641 D45 1.07679 0.00001 0.00000 0.00028 0.00028 1.07707 D46 -1.03388 0.00000 0.00000 0.00022 0.00022 -1.03366 D47 -1.00793 -0.00001 0.00000 -0.00004 -0.00004 -1.00797 D48 1.02884 0.00002 0.00000 0.00025 0.00025 1.02909 D49 3.13279 0.00000 0.00000 0.00013 0.00013 3.13292 D50 2.11848 -0.00001 0.00000 0.00014 0.00014 2.11862 D51 -2.12794 0.00002 0.00000 0.00043 0.00043 -2.12750 D52 -0.02399 0.00000 0.00000 0.00031 0.00031 -0.02368 D53 1.05361 -0.00001 0.00000 -0.00011 -0.00011 1.05350 D54 -0.99010 -0.00002 0.00000 -0.00027 -0.00027 -0.99037 D55 -3.08423 -0.00001 0.00000 -0.00025 -0.00025 -3.08448 D56 -0.97497 0.00000 0.00000 -0.00015 -0.00015 -0.97513 D57 -3.01868 -0.00002 0.00000 -0.00032 -0.00032 -3.01899 D58 1.17037 -0.00001 0.00000 -0.00030 -0.00030 1.17007 D59 -3.11002 0.00000 0.00000 -0.00009 -0.00009 -3.11011 D60 1.12946 -0.00001 0.00000 -0.00026 -0.00026 1.12921 D61 -0.96467 0.00000 0.00000 -0.00024 -0.00024 -0.96491 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13951 0.00001 0.00000 0.00044 0.00044 2.13995 D64 -2.12001 0.00000 0.00000 0.00015 0.00015 -2.11986 D65 -2.13951 -0.00001 0.00000 -0.00044 -0.00044 -2.13995 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02366 -0.00002 0.00000 -0.00028 -0.00028 2.02338 D68 2.12001 0.00000 0.00000 -0.00015 -0.00015 2.11986 D69 -2.02366 0.00002 0.00000 0.00028 0.00028 -2.02338 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.88919 0.00001 0.00000 0.00128 0.00128 -1.88791 D72 0.20047 0.00000 0.00000 0.00135 0.00135 0.20182 D73 2.27873 0.00000 0.00000 0.00120 0.00120 2.27993 D74 1.88919 -0.00001 0.00000 -0.00128 -0.00128 1.88791 D75 -0.20047 0.00000 0.00000 -0.00135 -0.00135 -0.20182 D76 -2.27873 0.00000 0.00000 -0.00120 -0.00120 -2.27993 D77 0.33468 -0.00001 0.00000 0.00224 0.00224 0.33693 D78 -1.78000 0.00004 0.00000 0.00270 0.00270 -1.77730 D79 2.40557 -0.00002 0.00000 0.00177 0.00177 2.40735 D80 -0.33468 0.00001 0.00000 -0.00224 -0.00224 -0.33693 D81 1.78000 -0.00004 0.00000 -0.00270 -0.00270 1.77730 D82 -2.40557 0.00002 0.00000 -0.00177 -0.00177 -2.40735 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:59:39 2017.