Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9940. 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 23-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 exo 621 mini.chk 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 -0.79238 -1.30253 -0.02735 C -0.7936 1.3022 -0.03174 H -0.81953 2.40894 -0.04475 H -0.81781 -2.40932 -0.03632 C -0.69411 0.77436 1.42304 H 0.22431 1.17038 1.89237 H -1.54099 1.16213 2.01503 C -0.69328 -0.76972 1.42552 H 0.22542 -1.16321 1.89639 H -1.53981 -1.15649 2.0187 C 0.41785 -0.77983 -0.84967 C 2.29475 0.00052 0.33653 C 0.41749 0.77764 -0.85157 H 0.45497 -1.23359 -1.85859 H 2.1189 0.00109 1.42141 H 3.34972 0.00103 0.0272 H 0.45616 1.22834 -1.86182 O 1.67622 -1.15768 -0.25111 O 1.67464 1.15782 -0.25173 C -2.02093 -0.67273 -0.65803 H -2.80086 -1.31097 -1.04122 C -2.02161 0.66927 -0.66017 H -2.80239 1.30542 -1.04512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1071 estimate D2E/DX2 ! ! R2 R(1,8) 1.5507 estimate D2E/DX2 ! ! R3 R(1,11) 1.5537 estimate D2E/DX2 ! ! R4 R(1,20) 1.5178 estimate D2E/DX2 ! ! R5 R(2,3) 1.1071 estimate D2E/DX2 ! ! R6 R(2,5) 1.5508 estimate D2E/DX2 ! ! R7 R(2,13) 1.5537 estimate D2E/DX2 ! ! R8 R(2,22) 1.5177 estimate D2E/DX2 ! ! R9 R(5,6) 1.1048 estimate D2E/DX2 ! ! R10 R(5,7) 1.1036 estimate D2E/DX2 ! ! R11 R(5,8) 1.5441 estimate D2E/DX2 ! ! R12 R(8,9) 1.1048 estimate D2E/DX2 ! ! R13 R(8,10) 1.1037 estimate D2E/DX2 ! ! R14 R(11,13) 1.5575 estimate D2E/DX2 ! ! R15 R(11,14) 1.1069 estimate D2E/DX2 ! ! R16 R(11,18) 1.4438 estimate D2E/DX2 ! ! R17 R(12,15) 1.099 estimate D2E/DX2 ! ! R18 R(12,16) 1.0994 estimate D2E/DX2 ! ! R19 R(12,18) 1.4385 estimate D2E/DX2 ! ! R20 R(12,19) 1.4387 estimate D2E/DX2 ! ! R21 R(13,17) 1.1069 estimate D2E/DX2 ! ! R22 R(13,19) 1.4439 estimate D2E/DX2 ! ! R23 R(20,21) 1.0782 estimate D2E/DX2 ! ! R24 R(20,22) 1.342 estimate D2E/DX2 ! ! R25 R(22,23) 1.0782 estimate D2E/DX2 ! ! A1 A(4,1,8) 110.6442 estimate D2E/DX2 ! ! A2 A(4,1,11) 110.4824 estimate D2E/DX2 ! ! A3 A(4,1,20) 113.1328 estimate D2E/DX2 ! ! A4 A(8,1,11) 109.2992 estimate D2E/DX2 ! ! A5 A(8,1,20) 107.3656 estimate D2E/DX2 ! ! A6 A(11,1,20) 105.7218 estimate D2E/DX2 ! ! A7 A(3,2,5) 110.658 estimate D2E/DX2 ! ! A8 A(3,2,13) 110.4598 estimate D2E/DX2 ! ! A9 A(3,2,22) 113.1452 estimate D2E/DX2 ! ! A10 A(5,2,13) 109.273 estimate D2E/DX2 ! ! A11 A(5,2,22) 107.3613 estimate D2E/DX2 ! ! A12 A(13,2,22) 105.7479 estimate D2E/DX2 ! ! A13 A(2,5,6) 109.2591 estimate D2E/DX2 ! ! A14 A(2,5,7) 109.5342 estimate D2E/DX2 ! ! A15 A(2,5,8) 109.9939 estimate D2E/DX2 ! ! A16 A(6,5,7) 106.5036 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.9359 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.5428 estimate D2E/DX2 ! ! A19 A(1,8,5) 110.0024 estimate D2E/DX2 ! ! A20 A(1,8,9) 109.2743 estimate D2E/DX2 ! ! A21 A(1,8,10) 109.52 estimate D2E/DX2 ! ! A22 A(5,8,9) 110.9348 estimate D2E/DX2 ! ! A23 A(5,8,10) 110.542 estimate D2E/DX2 ! ! A24 A(9,8,10) 106.4953 estimate D2E/DX2 ! ! A25 A(1,11,13) 109.687 estimate D2E/DX2 ! ! A26 A(1,11,14) 111.7536 estimate D2E/DX2 ! ! A27 A(1,11,18) 111.8035 estimate D2E/DX2 ! ! A28 A(13,11,14) 114.1321 estimate D2E/DX2 ! ! A29 A(13,11,18) 105.2138 estimate D2E/DX2 ! ! A30 A(14,11,18) 103.9671 estimate D2E/DX2 ! ! A31 A(15,12,16) 115.5485 estimate D2E/DX2 ! ! A32 A(15,12,18) 109.5641 estimate D2E/DX2 ! ! A33 A(15,12,19) 109.5254 estimate D2E/DX2 ! ! A34 A(16,12,18) 107.3403 estimate D2E/DX2 ! ! A35 A(16,12,19) 107.3484 estimate D2E/DX2 ! ! A36 A(18,12,19) 107.1755 estimate D2E/DX2 ! ! A37 A(2,13,11) 109.7036 estimate D2E/DX2 ! ! A38 A(2,13,17) 111.7991 estimate D2E/DX2 ! ! A39 A(2,13,19) 111.7511 estimate D2E/DX2 ! ! A40 A(11,13,17) 114.0966 estimate D2E/DX2 ! ! A41 A(11,13,19) 105.2239 estimate D2E/DX2 ! ! A42 A(17,13,19) 103.9769 estimate D2E/DX2 ! ! A43 A(11,18,12) 109.4752 estimate D2E/DX2 ! ! A44 A(12,19,13) 109.4711 estimate D2E/DX2 ! ! A45 A(1,20,21) 119.1805 estimate D2E/DX2 ! ! A46 A(1,20,22) 114.5835 estimate D2E/DX2 ! ! A47 A(21,20,22) 126.2297 estimate D2E/DX2 ! ! A48 A(2,22,20) 114.579 estimate D2E/DX2 ! ! A49 A(2,22,23) 119.1899 estimate D2E/DX2 ! ! A50 A(20,22,23) 126.2246 estimate D2E/DX2 ! ! D1 D(4,1,8,5) -178.6045 estimate D2E/DX2 ! ! D2 D(4,1,8,9) 59.3822 estimate D2E/DX2 ! ! D3 D(4,1,8,10) -56.9202 estimate D2E/DX2 ! ! D4 D(11,1,8,5) 59.5166 estimate D2E/DX2 ! ! D5 D(11,1,8,9) -62.4967 estimate D2E/DX2 ! ! D6 D(11,1,8,10) -178.7991 estimate D2E/DX2 ! ! D7 D(20,1,8,5) -54.7083 estimate D2E/DX2 ! ! D8 D(20,1,8,9) -176.7216 estimate D2E/DX2 ! ! D9 D(20,1,8,10) 66.976 estimate D2E/DX2 ! ! D10 D(4,1,11,13) 178.7309 estimate D2E/DX2 ! ! D11 D(4,1,11,14) 51.1204 estimate D2E/DX2 ! ! D12 D(4,1,11,18) -64.9531 estimate D2E/DX2 ! ! D13 D(8,1,11,13) -59.2928 estimate D2E/DX2 ! ! D14 D(8,1,11,14) 173.0967 estimate D2E/DX2 ! ! D15 D(8,1,11,18) 57.0232 estimate D2E/DX2 ! ! D16 D(20,1,11,13) 55.9911 estimate D2E/DX2 ! ! D17 D(20,1,11,14) -71.6193 estimate D2E/DX2 ! ! D18 D(20,1,11,18) 172.3072 estimate D2E/DX2 ! ! D19 D(4,1,20,21) 0.7265 estimate D2E/DX2 ! ! D20 D(4,1,20,22) 179.8709 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -121.6376 estimate D2E/DX2 ! ! D22 D(8,1,20,22) 57.5068 estimate D2E/DX2 ! ! D23 D(11,1,20,21) 121.7615 estimate D2E/DX2 ! ! D24 D(11,1,20,22) -59.0941 estimate D2E/DX2 ! ! D25 D(3,2,5,6) -59.3563 estimate D2E/DX2 ! ! D26 D(3,2,5,7) 56.9555 estimate D2E/DX2 ! ! D27 D(3,2,5,8) 178.6445 estimate D2E/DX2 ! ! D28 D(13,2,5,6) 62.4861 estimate D2E/DX2 ! ! D29 D(13,2,5,7) 178.7979 estimate D2E/DX2 ! ! D30 D(13,2,5,8) -59.5132 estimate D2E/DX2 ! ! D31 D(22,2,5,6) 176.7263 estimate D2E/DX2 ! ! D32 D(22,2,5,7) -66.962 estimate D2E/DX2 ! ! D33 D(22,2,5,8) 54.727 estimate D2E/DX2 ! ! D34 D(3,2,13,11) -178.6712 estimate D2E/DX2 ! ! D35 D(3,2,13,17) -51.0601 estimate D2E/DX2 ! ! D36 D(3,2,13,19) 65.0213 estimate D2E/DX2 ! ! D37 D(5,2,13,11) 59.367 estimate D2E/DX2 ! ! D38 D(5,2,13,17) -173.0218 estimate D2E/DX2 ! ! D39 D(5,2,13,19) -56.9404 estimate D2E/DX2 ! ! D40 D(22,2,13,11) -55.913 estimate D2E/DX2 ! ! D41 D(22,2,13,17) 71.6981 estimate D2E/DX2 ! ! D42 D(22,2,13,19) -172.2205 estimate D2E/DX2 ! ! D43 D(3,2,22,20) -179.9121 estimate D2E/DX2 ! ! D44 D(3,2,22,23) -0.7796 estimate D2E/DX2 ! ! D45 D(5,2,22,20) -57.5256 estimate D2E/DX2 ! ! D46 D(5,2,22,23) 121.6069 estimate D2E/DX2 ! ! D47 D(13,2,22,20) 59.056 estimate D2E/DX2 ! ! D48 D(13,2,22,23) -121.8115 estimate D2E/DX2 ! ! D49 D(2,5,8,1) -0.0076 estimate D2E/DX2 ! ! D50 D(2,5,8,9) 121.0144 estimate D2E/DX2 ! ! D51 D(2,5,8,10) -121.081 estimate D2E/DX2 ! ! D52 D(6,5,8,1) -121.0056 estimate D2E/DX2 ! ! D53 D(6,5,8,9) 0.0164 estimate D2E/DX2 ! ! D54 D(6,5,8,10) 117.921 estimate D2E/DX2 ! ! D55 D(7,5,8,1) 121.0784 estimate D2E/DX2 ! ! D56 D(7,5,8,9) -117.8995 estimate D2E/DX2 ! ! D57 D(7,5,8,10) 0.0051 estimate D2E/DX2 ! ! D58 D(1,11,13,2) -0.0526 estimate D2E/DX2 ! ! D59 D(1,11,13,17) -126.3711 estimate D2E/DX2 ! ! D60 D(1,11,13,19) 120.3051 estimate D2E/DX2 ! ! D61 D(14,11,13,2) 126.2188 estimate D2E/DX2 ! ! D62 D(14,11,13,17) -0.0997 estimate D2E/DX2 ! ! D63 D(14,11,13,19) -113.4235 estimate D2E/DX2 ! ! D64 D(18,11,13,2) -120.458 estimate D2E/DX2 ! ! D65 D(18,11,13,17) 113.2235 estimate D2E/DX2 ! ! D66 D(18,11,13,19) -0.1003 estimate D2E/DX2 ! ! D67 D(1,11,18,12) -107.6737 estimate D2E/DX2 ! ! D68 D(13,11,18,12) 11.3263 estimate D2E/DX2 ! ! D69 D(14,11,18,12) 131.6071 estimate D2E/DX2 ! ! D70 D(15,12,18,11) 100.2452 estimate D2E/DX2 ! ! D71 D(16,12,18,11) -133.5656 estimate D2E/DX2 ! ! D72 D(19,12,18,11) -18.512 estimate D2E/DX2 ! ! D73 D(15,12,19,13) -100.341 estimate D2E/DX2 ! ! D74 D(16,12,19,13) 133.4894 estimate D2E/DX2 ! ! D75 D(18,12,19,13) 18.4413 estimate D2E/DX2 ! ! D76 D(2,13,19,12) 107.84 estimate D2E/DX2 ! ! D77 D(11,13,19,12) -11.1581 estimate D2E/DX2 ! ! D78 D(17,13,19,12) -131.4079 estimate D2E/DX2 ! ! D79 D(1,20,22,2) 0.0099 estimate D2E/DX2 ! ! D80 D(1,20,22,23) -179.0514 estimate D2E/DX2 ! ! D81 D(21,20,22,2) 179.0838 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0226 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 -0.792380 -1.302531 -0.027350 2 6 0 -0.793604 1.302201 -0.031737 3 1 0 -0.819531 2.408940 -0.044752 4 1 0 -0.817808 -2.409322 -0.036324 5 6 0 -0.694110 0.774359 1.423035 6 1 0 0.224305 1.170384 1.892372 7 1 0 -1.540994 1.162133 2.015030 8 6 0 -0.693277 -0.769720 1.425521 9 1 0 0.225420 -1.163214 1.896388 10 1 0 -1.539812 -1.156491 2.018700 11 6 0 0.417851 -0.779826 -0.849665 12 6 0 2.294748 0.000516 0.336526 13 6 0 0.417486 0.777644 -0.851566 14 1 0 0.454971 -1.233593 -1.858589 15 1 0 2.118903 0.001087 1.421414 16 1 0 3.349715 0.001028 0.027197 17 1 0 0.456162 1.228343 -1.861819 18 8 0 1.676215 -1.157682 -0.251109 19 8 0 1.674643 1.157822 -0.251725 20 6 0 -2.020929 -0.672725 -0.658025 21 1 0 -2.800863 -1.310969 -1.041216 22 6 0 -2.021609 0.669272 -0.660173 23 1 0 -2.802389 1.305416 -1.045120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604736 0.000000 3 H 3.711611 1.107119 0.000000 4 H 1.107119 3.711605 4.818270 0.000000 5 C 2.535103 1.550767 2.200451 3.504405 0.000000 6 H 3.291548 2.180759 2.525087 4.197638 1.104807 7 H 3.287295 2.183453 2.513511 4.181667 1.103648 8 C 1.550659 2.535059 3.504500 2.200180 1.544081 9 H 2.180847 3.291557 4.197646 2.525170 2.196312 10 H 2.183186 3.287291 4.181978 2.512767 2.190482 11 C 1.553731 2.543908 3.513862 2.200826 2.969362 12 C 3.370563 3.371635 3.955327 3.954028 3.273012 13 C 2.543666 1.553711 2.200520 3.513876 2.531692 14 H 2.216771 3.365498 4.264083 2.514549 4.015136 15 H 3.503413 3.505316 4.072075 4.069317 2.917361 16 H 4.342717 4.343227 4.815167 4.814776 4.347289 17 H 3.365926 2.217334 2.514545 4.264744 3.509914 18 O 2.482944 3.492729 4.357995 2.798729 3.486256 19 O 3.491401 2.482234 2.798042 4.356974 2.926236 20 C 1.517807 2.408090 3.363944 2.202222 2.860998 21 H 2.249889 3.446272 4.330859 2.479656 3.854807 22 C 2.408210 1.517738 2.202312 3.363936 2.472459 23 H 3.446357 2.249927 2.479965 4.330763 3.289172 6 7 8 9 10 6 H 0.000000 7 H 1.769574 0.000000 8 C 2.196340 2.190480 0.000000 9 H 2.333602 2.922590 1.104788 0.000000 10 H 2.922741 2.318627 1.103664 1.769477 0.000000 11 C 3.370393 3.976777 2.532031 2.779357 3.493113 12 C 2.841827 4.345072 3.272227 2.840696 4.344217 13 C 2.778625 3.492971 2.968713 3.369729 3.976219 14 H 4.461168 4.972756 3.509848 3.762645 4.361018 15 H 2.275645 3.885261 2.915908 2.272988 3.883675 16 H 3.822886 5.405431 4.346855 3.822375 5.404943 17 H 3.761790 4.361533 4.014981 4.460595 4.972904 18 O 3.481730 4.568081 2.928497 2.591637 3.936352 19 O 2.588588 3.934275 3.483621 3.478771 4.565479 20 C 3.865573 3.277539 2.472495 3.436814 2.762311 21 H 4.890265 4.128455 3.289325 4.220158 3.313186 22 C 3.436674 2.762357 2.860993 3.865637 3.277484 23 H 4.219949 3.313030 3.854687 4.890218 4.128205 11 12 13 14 15 11 C 0.000000 12 C 2.353450 0.000000 13 C 1.557471 2.353636 0.000000 14 H 1.106892 3.118707 2.249572 0.000000 15 H 2.942992 1.099047 2.943518 3.879629 0.000000 16 H 3.158235 1.099382 3.158057 3.668790 1.859769 17 H 2.249148 3.117800 1.106904 2.461938 3.879495 18 O 1.443788 1.438513 2.385463 2.020196 2.082319 19 O 2.385694 1.438724 1.443880 3.128654 2.082018 20 C 2.448641 4.479671 2.843747 2.808204 4.681485 21 H 3.267862 5.439064 3.841359 3.357758 5.655982 22 C 2.843722 4.480132 2.448992 3.345227 4.682234 23 H 3.841404 5.439900 3.268578 4.209358 5.657224 16 17 18 19 20 16 H 0.000000 17 H 3.667060 0.000000 18 O 2.054426 3.126665 0.000000 19 O 2.054711 2.020414 2.315505 0.000000 20 C 5.455941 3.346515 3.750952 4.144060 0.000000 21 H 6.379064 4.210666 4.548845 5.171884 1.078187 22 C 5.456203 2.809958 4.144755 3.750705 1.341999 23 H 6.379630 3.360222 5.172543 4.549184 2.161843 21 22 23 21 H 0.000000 22 C 2.161894 0.000000 23 H 2.616388 1.078184 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 0.792380 1.302531 -0.027350 2 6 0 0.793604 -1.302201 -0.031737 3 1 0 0.819530 -2.408940 -0.044752 4 1 0 0.817808 2.409322 -0.036324 5 6 0 0.694110 -0.774359 1.423035 6 1 0 -0.224305 -1.170384 1.892372 7 1 0 1.540994 -1.162133 2.015030 8 6 0 0.693277 0.769720 1.425521 9 1 0 -0.225420 1.163214 1.896388 10 1 0 1.539812 1.156491 2.018700 11 6 0 -0.417851 0.779826 -0.849665 12 6 0 -2.294748 -0.000516 0.336526 13 6 0 -0.417486 -0.777644 -0.851566 14 1 0 -0.454971 1.233593 -1.858589 15 1 0 -2.118903 -0.001087 1.421414 16 1 0 -3.349715 -0.001027 0.027197 17 1 0 -0.456162 -1.228343 -1.861819 18 8 0 -1.676215 1.157682 -0.251109 19 8 0 -1.674643 -1.157822 -0.251725 20 6 0 2.020929 0.672725 -0.658025 21 1 0 2.800863 1.310968 -1.041216 22 6 0 2.021609 -0.669272 -0.660173 23 1 0 2.802389 -1.305417 -1.045120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948833 1.1848204 1.0821299 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 675.1302469670 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) = -500.596904905 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14812 -19.14807 -10.27810 -10.24111 -10.24093 Alpha occ. eigenvalues -- -10.19426 -10.19423 -10.18579 -10.18496 -10.18431 Alpha occ. eigenvalues -- -10.18412 -1.06671 -0.98030 -0.86186 -0.74924 Alpha occ. eigenvalues -- -0.74824 -0.74047 -0.63795 -0.61407 -0.59064 Alpha occ. eigenvalues -- -0.58645 -0.52455 -0.50751 -0.49447 -0.47905 Alpha occ. eigenvalues -- -0.44770 -0.43033 -0.42869 -0.40620 -0.40311 Alpha occ. eigenvalues -- -0.39673 -0.38461 -0.37274 -0.35284 -0.32928 Alpha occ. eigenvalues -- -0.32183 -0.30230 -0.30171 -0.26101 -0.25994 Alpha occ. eigenvalues -- -0.23723 Alpha virt. eigenvalues -- 0.01086 0.07709 0.09574 0.10946 0.12198 Alpha virt. eigenvalues -- 0.13028 0.13801 0.14125 0.15483 0.17043 Alpha virt. eigenvalues -- 0.17075 0.17127 0.19741 0.20067 0.20947 Alpha virt. eigenvalues -- 0.21190 0.22390 0.22541 0.24068 0.24323 Alpha virt. eigenvalues -- 0.25186 0.27806 0.31282 0.34290 0.39379 Alpha virt. eigenvalues -- 0.42000 0.48163 0.49687 0.50897 0.52764 Alpha virt. eigenvalues -- 0.54661 0.55014 0.56059 0.59177 0.59552 Alpha virt. eigenvalues -- 0.59913 0.61859 0.63611 0.63783 0.65572 Alpha virt. eigenvalues -- 0.67065 0.67486 0.70402 0.70736 0.76117 Alpha virt. eigenvalues -- 0.78268 0.79388 0.79581 0.81251 0.81334 Alpha virt. eigenvalues -- 0.82134 0.83042 0.83463 0.84294 0.84309 Alpha virt. eigenvalues -- 0.86542 0.87990 0.89717 0.90148 0.91595 Alpha virt. eigenvalues -- 0.91611 0.92424 0.94614 1.01743 1.02609 Alpha virt. eigenvalues -- 1.06581 1.08103 1.09367 1.13780 1.14248 Alpha virt. eigenvalues -- 1.18336 1.21387 1.23770 1.28727 1.29203 Alpha virt. eigenvalues -- 1.34978 1.37417 1.42509 1.43360 1.50366 Alpha virt. eigenvalues -- 1.52188 1.53347 1.57025 1.57606 1.62482 Alpha virt. eigenvalues -- 1.65384 1.67196 1.69501 1.70841 1.71055 Alpha virt. eigenvalues -- 1.73468 1.76519 1.78886 1.79511 1.83967 Alpha virt. eigenvalues -- 1.86556 1.87917 1.89249 1.92588 1.93331 Alpha virt. eigenvalues -- 1.94244 1.94518 1.95821 1.96951 1.98121 Alpha virt. eigenvalues -- 1.99834 2.00053 2.00813 2.02939 2.03235 Alpha virt. eigenvalues -- 2.08130 2.10423 2.11598 2.13054 2.14239 Alpha virt. eigenvalues -- 2.20452 2.23175 2.24793 2.27913 2.29233 Alpha virt. eigenvalues -- 2.29352 2.32079 2.34874 2.35461 2.38415 Alpha virt. eigenvalues -- 2.39877 2.40446 2.44508 2.44802 2.47013 Alpha virt. eigenvalues -- 2.48806 2.49149 2.52361 2.53775 2.55731 Alpha virt. eigenvalues -- 2.56493 2.59023 2.59588 2.59982 2.62576 Alpha virt. eigenvalues -- 2.63334 2.68502 2.69446 2.70593 2.74627 Alpha virt. eigenvalues -- 2.75159 2.76285 2.76471 2.80727 2.81799 Alpha virt. eigenvalues -- 2.82035 2.83740 2.86503 2.89671 2.90846 Alpha virt. eigenvalues -- 2.93282 2.95679 2.98660 3.01106 3.14198 Alpha virt. eigenvalues -- 3.18058 3.24316 3.27482 3.29042 3.32910 Alpha virt. eigenvalues -- 3.33516 3.38923 3.39166 3.41035 3.43660 Alpha virt. eigenvalues -- 3.43822 3.54861 3.70296 4.04485 4.26775 Alpha virt. eigenvalues -- 4.31624 4.39929 4.41486 4.58544 4.64812 Alpha virt. eigenvalues -- 4.69134 4.75871 4.84931 5.19692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036319 0.007290 -0.000152 0.379566 -0.041354 0.001431 2 C 0.007290 5.036043 0.379569 -0.000151 0.345066 -0.032556 3 H -0.000152 0.379569 0.641711 0.000000 -0.039406 -0.001523 4 H 0.379566 -0.000151 0.000000 0.641751 0.005203 -0.000142 5 C -0.041354 0.345066 -0.039406 0.005203 4.981701 0.369591 6 H 0.001431 -0.032556 -0.001523 -0.000142 0.369591 0.628803 7 H 0.001705 -0.029704 -0.002867 -0.000154 0.376483 -0.036053 8 C 0.345063 -0.041369 0.005202 -0.039446 0.358556 -0.034019 9 H -0.032565 0.001434 -0.000142 -0.001521 -0.034054 -0.012367 10 H -0.029693 0.001707 -0.000154 -0.002874 -0.031396 0.004568 11 C 0.340937 -0.047966 0.005247 -0.035449 -0.023813 0.002818 12 C 0.000534 0.000571 -0.000341 -0.000342 0.000697 -0.001260 13 C -0.047982 0.340979 -0.035466 0.005249 -0.025710 -0.010736 14 H -0.056436 0.003017 -0.000135 -0.005448 0.000077 -0.000033 15 H 0.002543 0.002532 0.000084 0.000084 -0.001126 -0.000578 16 H -0.000377 -0.000378 -0.000001 -0.000002 0.000125 0.000143 17 H 0.003024 -0.056352 -0.005453 -0.000135 0.005423 0.000264 18 O -0.046099 -0.000965 -0.000071 0.000814 0.000990 -0.000407 19 O -0.001000 -0.046167 0.000814 -0.000071 -0.002876 0.010512 20 C 0.342116 -0.052256 0.006772 -0.033450 -0.033142 0.001027 21 H -0.042795 0.005204 -0.000120 -0.006904 -0.000116 0.000022 22 C -0.052233 0.342274 -0.033450 0.006773 -0.029939 0.005055 23 H 0.005206 -0.042796 -0.006899 -0.000119 0.003430 -0.000216 7 8 9 10 11 12 1 C 0.001705 0.345063 -0.032565 -0.029693 0.340937 0.000534 2 C -0.029704 -0.041369 0.001434 0.001707 -0.047966 0.000571 3 H -0.002867 0.005202 -0.000142 -0.000154 0.005247 -0.000341 4 H -0.000154 -0.039446 -0.001521 -0.002874 -0.035449 -0.000342 5 C 0.376483 0.358556 -0.034054 -0.031396 -0.023813 0.000697 6 H -0.036053 -0.034019 -0.012367 0.004568 0.002818 -0.001260 7 H 0.630065 -0.031401 0.004568 -0.012925 0.000225 0.000013 8 C -0.031401 4.981676 0.369602 0.376494 -0.025685 0.000712 9 H 0.004568 0.369602 0.628997 -0.036071 -0.010712 -0.001254 10 H -0.012925 0.376494 -0.036071 0.630062 0.004305 0.000012 11 C 0.000225 -0.025685 -0.010712 0.004305 4.857104 -0.051675 12 C 0.000013 0.000712 -0.001254 0.000012 -0.051675 4.539162 13 C 0.004305 -0.023827 0.002817 0.000225 0.323925 -0.051702 14 H 0.000009 0.005429 0.000263 -0.000144 0.384704 0.005601 15 H 0.000002 -0.001141 -0.000586 0.000003 0.002255 0.358681 16 H -0.000002 0.000125 0.000143 -0.000002 0.002621 0.381525 17 H -0.000144 0.000078 -0.000033 0.000009 -0.034215 0.005590 18 O -0.000016 -0.002825 0.010442 0.000176 0.212154 0.253957 19 O 0.000180 0.001009 -0.000412 -0.000017 -0.030076 0.253786 20 C 0.001951 -0.029906 0.005056 -0.004952 -0.037085 -0.000112 21 H -0.000009 0.003432 -0.000216 0.000615 0.002382 0.000000 22 C -0.004933 -0.033155 0.001027 0.001954 -0.016891 -0.000113 23 H 0.000614 -0.000116 0.000022 -0.000009 0.000021 0.000000 13 14 15 16 17 18 1 C -0.047982 -0.056436 0.002543 -0.000377 0.003024 -0.046099 2 C 0.340979 0.003017 0.002532 -0.000378 -0.056352 -0.000965 3 H -0.035466 -0.000135 0.000084 -0.000001 -0.005453 -0.000071 4 H 0.005249 -0.005448 0.000084 -0.000002 -0.000135 0.000814 5 C -0.025710 0.000077 -0.001126 0.000125 0.005423 0.000990 6 H -0.010736 -0.000033 -0.000578 0.000143 0.000264 -0.000407 7 H 0.004305 0.000009 0.000002 -0.000002 -0.000144 -0.000016 8 C -0.023827 0.005429 -0.001141 0.000125 0.000078 -0.002825 9 H 0.002817 0.000263 -0.000586 0.000143 -0.000033 0.010442 10 H 0.000225 -0.000144 0.000003 -0.000002 0.000009 0.000176 11 C 0.323925 0.384704 0.002255 0.002621 -0.034215 0.212154 12 C -0.051702 0.005601 0.358681 0.381525 0.005590 0.253957 13 C 4.857409 -0.034164 0.002298 0.002597 0.384658 -0.030135 14 H -0.034164 0.640138 -0.000566 0.000184 -0.006160 -0.043692 15 H 0.002298 -0.000566 0.717812 -0.064411 -0.000566 -0.052506 16 H 0.002597 0.000184 -0.064411 0.637922 0.000187 -0.034087 17 H 0.384658 -0.006160 -0.000566 0.000187 0.640190 0.002521 18 O -0.030135 -0.043692 -0.052506 -0.034087 0.002521 8.305986 19 O 0.212087 0.002524 -0.052570 -0.034059 -0.043696 -0.046112 20 C -0.016922 0.001541 -0.000118 0.000015 0.001237 0.002629 21 H 0.000020 0.000297 0.000001 0.000000 0.000008 -0.000062 22 C -0.037062 0.001229 -0.000117 0.000015 0.001534 0.000872 23 H 0.002388 0.000007 0.000001 0.000000 0.000292 0.000004 19 20 21 22 23 1 C -0.001000 0.342116 -0.042795 -0.052233 0.005206 2 C -0.046167 -0.052256 0.005204 0.342274 -0.042796 3 H 0.000814 0.006772 -0.000120 -0.033450 -0.006899 4 H -0.000071 -0.033450 -0.006904 0.006773 -0.000119 5 C -0.002876 -0.033142 -0.000116 -0.029939 0.003430 6 H 0.010512 0.001027 0.000022 0.005055 -0.000216 7 H 0.000180 0.001951 -0.000009 -0.004933 0.000614 8 C 0.001009 -0.029906 0.003432 -0.033155 -0.000116 9 H -0.000412 0.005056 -0.000216 0.001027 0.000022 10 H -0.000017 -0.004952 0.000615 0.001954 -0.000009 11 C -0.030076 -0.037085 0.002382 -0.016891 0.000021 12 C 0.253786 -0.000112 0.000000 -0.000113 0.000000 13 C 0.212087 -0.016922 0.000020 -0.037062 0.002388 14 H 0.002524 0.001541 0.000297 0.001229 0.000007 15 H -0.052570 -0.000118 0.000001 -0.000117 0.000001 16 H -0.034059 0.000015 0.000000 0.000015 0.000000 17 H -0.043696 0.001237 0.000008 0.001534 0.000292 18 O -0.046112 0.002629 -0.000062 0.000872 0.000004 19 O 8.306385 0.000875 0.000004 0.002629 -0.000062 20 C 0.000875 4.938352 0.378321 0.645218 -0.046006 21 H 0.000004 0.378321 0.626027 -0.045986 -0.006460 22 C 0.002629 0.645218 -0.045986 4.938006 0.378323 23 H -0.000062 -0.046006 -0.006460 0.378323 0.626034 Mulliken charges: 1 1 C -0.115050 2 C -0.115026 3 H 0.086783 4 H 0.086767 5 C -0.184411 6 H 0.105657 7 H 0.098088 8 C -0.184489 9 H 0.105563 10 H 0.098106 11 C 0.174869 12 C 0.305956 13 C 0.174749 14 H 0.101758 15 H 0.087991 16 H 0.107717 17 H 0.101739 18 O -0.533568 19 O -0.533687 20 C -0.071160 21 H 0.086335 22 C -0.071028 23 H 0.086342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028283 2 C -0.028243 5 C 0.019334 8 C 0.019180 11 C 0.276627 12 C 0.501664 13 C 0.276488 18 O -0.533568 19 O -0.533687 20 C 0.015176 22 C 0.015313 Electronic spatial extent (au): = 1324.7337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3497 Y= 0.0013 Z= 0.1247 Tot= 1.3554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5859 YY= -66.7579 ZZ= -63.3051 XY= 0.0040 XZ= -2.0047 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2971 YY= -1.8749 ZZ= 1.5779 XY= 0.0040 XZ= -2.0047 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5087 YYY= 0.0206 ZZZ= -2.6557 XYY= 9.5000 XXY= -0.0195 XXZ= 1.8102 XZZ= -6.5547 YZZ= -0.0048 YYZ= -2.6758 XYZ= 0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5734 YYYY= -451.4805 ZZZZ= -383.7947 XXXY= 0.0461 XXXZ= -15.4438 YYYX= 0.0169 YYYZ= 0.0016 ZZZX= 8.6184 ZZZY= 0.0141 XXYY= -234.3634 XXZZ= -209.7241 YYZZ= -136.7616 XXYZ= 0.0065 YYXZ= -4.0401 ZZXY= -0.0146 N-N= 6.751302469670D+02 E-N=-2.515469114639D+03 KE= 4.958226758006D+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 -0.002775596 -0.002093117 -0.004792215 2 6 -0.002761498 0.002072464 -0.004776537 3 1 0.000202576 -0.009036711 -0.001002277 4 1 0.000231994 0.009030205 -0.001068316 5 6 0.003328121 0.007770615 0.007979579 6 1 -0.005604833 -0.001414584 -0.003226710 7 1 0.004417350 -0.000970952 -0.004535710 8 6 0.003290272 -0.007708970 0.008038140 9 1 -0.005588429 0.001381514 -0.003235762 10 1 0.004426207 0.000970990 -0.004526672 11 6 0.012761386 -0.007579481 0.002642806 12 6 -0.018530947 0.000046572 -0.023383062 13 6 0.012807847 0.007574831 0.002594261 14 1 -0.006931290 0.006382971 0.006216347 15 1 0.007402978 -0.000019491 0.000300331 16 1 -0.001069188 0.000002917 0.009480142 17 1 -0.006982717 -0.006308268 0.006245043 18 8 0.003000522 0.012831775 0.004498206 19 8 0.003041808 -0.012910888 0.004441105 20 6 0.004206650 0.001137200 0.002392835 21 1 -0.006549240 0.000746938 -0.003315218 22 6 0.004211612 -0.001151860 0.002362142 23 1 -0.006535585 -0.000754670 -0.003328460 ------------------------------------------------------------------- Cartesian Forces: Max 0.023383062 RMS 0.006559577 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 0.012711717 RMS 0.003038558 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 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03628 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05228 0.05500 0.06856 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07852 0.08374 Eigenvalues --- 0.08433 0.08736 0.09519 0.10108 0.10365 Eigenvalues --- 0.11509 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23750 0.24151 Eigenvalues --- 0.25434 0.25786 0.27148 0.27714 0.27806 Eigenvalues --- 0.29932 0.32907 0.32907 0.32930 0.32931 Eigenvalues --- 0.33156 0.33158 0.33280 0.33282 0.33751 Eigenvalues --- 0.33788 0.36130 0.36214 0.36215 0.36257 Eigenvalues --- 0.39145 0.39350 0.50951 RFO step: Lambda=-7.85671580D-03 EMin= 3.62558567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02303635 RMS(Int)= 0.00060024 Iteration 2 RMS(Cart)= 0.00053289 RMS(Int)= 0.00029712 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09215 -0.00902 0.00000 -0.02678 -0.02678 2.06537 R2 2.93032 -0.00029 0.00000 0.00080 0.00071 2.93104 R3 2.93613 -0.00204 0.00000 -0.00726 -0.00715 2.92898 R4 2.86824 0.00111 0.00000 0.00155 0.00150 2.86974 R5 2.09215 -0.00903 0.00000 -0.02679 -0.02679 2.06536 R6 2.93052 -0.00033 0.00000 0.00067 0.00059 2.93111 R7 2.93609 -0.00202 0.00000 -0.00724 -0.00712 2.92897 R8 2.86811 0.00111 0.00000 0.00163 0.00158 2.86969 R9 2.08778 -0.00654 0.00000 -0.01926 -0.01926 2.06853 R10 2.08559 -0.00616 0.00000 -0.01809 -0.01809 2.06750 R11 2.91789 0.00339 0.00000 0.01692 0.01668 2.93457 R12 2.08775 -0.00652 0.00000 -0.01920 -0.01920 2.06855 R13 2.08562 -0.00617 0.00000 -0.01811 -0.01811 2.06751 R14 2.94319 -0.00474 0.00000 -0.01541 -0.01525 2.92795 R15 2.09172 -0.00851 0.00000 -0.02525 -0.02525 2.06647 R16 2.72836 -0.00464 0.00000 -0.01132 -0.01137 2.71700 R17 2.07690 -0.00089 0.00000 -0.00257 -0.00257 2.07432 R18 2.07753 -0.00369 0.00000 -0.01069 -0.01069 2.06684 R19 2.71840 -0.01268 0.00000 -0.03222 -0.03207 2.68632 R20 2.71879 -0.01271 0.00000 -0.03232 -0.03217 2.68662 R21 2.09175 -0.00851 0.00000 -0.02525 -0.02525 2.06650 R22 2.72854 -0.00466 0.00000 -0.01138 -0.01143 2.71711 R23 2.03748 0.00547 0.00000 0.01479 0.01479 2.05227 R24 2.53601 -0.00470 0.00000 -0.01074 -0.01085 2.52516 R25 2.03747 0.00548 0.00000 0.01480 0.01480 2.05227 A1 1.93111 -0.00007 0.00000 0.00354 0.00342 1.93453 A2 1.92828 -0.00022 0.00000 -0.01040 -0.01043 1.91786 A3 1.97454 -0.00103 0.00000 -0.01286 -0.01283 1.96171 A4 1.90763 -0.00113 0.00000 -0.00841 -0.00845 1.89918 A5 1.87388 0.00152 0.00000 0.01295 0.01299 1.88687 A6 1.84519 0.00098 0.00000 0.01604 0.01606 1.86125 A7 1.93135 -0.00009 0.00000 0.00334 0.00322 1.93456 A8 1.92789 -0.00021 0.00000 -0.01012 -0.01015 1.91774 A9 1.97476 -0.00103 0.00000 -0.01297 -0.01295 1.96181 A10 1.90717 -0.00113 0.00000 -0.00831 -0.00835 1.89882 A11 1.87381 0.00152 0.00000 0.01306 0.01310 1.88691 A12 1.84565 0.00098 0.00000 0.01589 0.01591 1.86156 A13 1.90693 0.00006 0.00000 -0.00152 -0.00145 1.90548 A14 1.91173 -0.00079 0.00000 -0.01262 -0.01258 1.89916 A15 1.91975 -0.00142 0.00000 -0.01039 -0.01041 1.90935 A16 1.85884 -0.00021 0.00000 0.00226 0.00212 1.86096 A17 1.93620 0.00128 0.00000 0.01212 0.01201 1.94821 A18 1.92934 0.00109 0.00000 0.01021 0.01015 1.93948 A19 1.91990 -0.00143 0.00000 -0.01043 -0.01045 1.90945 A20 1.90720 0.00006 0.00000 -0.00166 -0.00159 1.90560 A21 1.91148 -0.00078 0.00000 -0.01244 -0.01240 1.89908 A22 1.93618 0.00129 0.00000 0.01214 0.01203 1.94821 A23 1.92932 0.00109 0.00000 0.01021 0.01015 1.93947 A24 1.85869 -0.00021 0.00000 0.00225 0.00211 1.86080 A25 1.91440 0.00027 0.00000 -0.00346 -0.00361 1.91079 A26 1.95047 -0.00285 0.00000 -0.03662 -0.03805 1.91242 A27 1.95134 0.00321 0.00000 0.03446 0.03438 1.98572 A28 1.99198 -0.00108 0.00000 -0.03115 -0.03228 1.95970 A29 1.83633 -0.00150 0.00000 -0.00048 -0.00063 1.83569 A30 1.81457 0.00232 0.00000 0.04399 0.04466 1.85923 A31 2.01670 -0.00803 0.00000 -0.07522 -0.07515 1.94155 A32 1.91225 0.00108 0.00000 0.00950 0.00936 1.92161 A33 1.91158 0.00112 0.00000 0.00982 0.00968 1.92125 A34 1.87344 0.00166 0.00000 0.02256 0.02188 1.89532 A35 1.87358 0.00166 0.00000 0.02260 0.02191 1.89550 A36 1.87056 0.00330 0.00000 0.01714 0.01690 1.88747 A37 1.91469 0.00026 0.00000 -0.00363 -0.00378 1.91091 A38 1.95126 -0.00287 0.00000 -0.03700 -0.03843 1.91283 A39 1.95042 0.00322 0.00000 0.03477 0.03469 1.98512 A40 1.99136 -0.00104 0.00000 -0.03070 -0.03184 1.95952 A41 1.83650 -0.00151 0.00000 -0.00062 -0.00077 1.83573 A42 1.81474 0.00233 0.00000 0.04400 0.04467 1.85941 A43 1.91070 -0.00016 0.00000 -0.00772 -0.00748 1.90322 A44 1.91063 -0.00014 0.00000 -0.00762 -0.00738 1.90325 A45 2.08009 0.00512 0.00000 0.03300 0.03302 2.11311 A46 1.99986 -0.00017 0.00000 -0.00588 -0.00595 1.99391 A47 2.20312 -0.00494 0.00000 -0.02704 -0.02702 2.17611 A48 1.99978 -0.00017 0.00000 -0.00581 -0.00587 1.99391 A49 2.08026 0.00511 0.00000 0.03289 0.03292 2.11317 A50 2.20303 -0.00493 0.00000 -0.02701 -0.02699 2.17605 D1 -3.11724 0.00020 0.00000 -0.00024 -0.00040 -3.11764 D2 1.03642 -0.00052 0.00000 -0.00757 -0.00762 1.02879 D3 -0.99345 0.00013 0.00000 -0.00229 -0.00232 -0.99576 D4 1.03876 0.00127 0.00000 0.01602 0.01592 1.05468 D5 -1.09077 0.00055 0.00000 0.00869 0.00870 -1.08207 D6 -3.12063 0.00120 0.00000 0.01397 0.01401 -3.10663 D7 -0.95484 -0.00011 0.00000 -0.00536 -0.00550 -0.96034 D8 -3.08437 -0.00083 0.00000 -0.01269 -0.01272 -3.09709 D9 1.16895 -0.00018 0.00000 -0.00741 -0.00742 1.16153 D10 3.11944 -0.00132 0.00000 -0.01244 -0.01236 3.10708 D11 0.89222 0.00206 0.00000 0.05909 0.05854 0.95075 D12 -1.13365 -0.00108 0.00000 0.00538 0.00551 -1.12813 D13 -1.03485 -0.00229 0.00000 -0.02028 -0.02019 -1.05504 D14 3.02111 0.00108 0.00000 0.05125 0.05071 3.07182 D15 0.99524 -0.00206 0.00000 -0.00246 -0.00231 0.99293 D16 0.97723 -0.00056 0.00000 -0.00090 -0.00076 0.97647 D17 -1.24999 0.00282 0.00000 0.07063 0.07014 -1.17985 D18 3.00733 -0.00032 0.00000 0.01692 0.01712 3.02445 D19 0.01268 0.00046 0.00000 0.00865 0.00855 0.02123 D20 3.13934 0.00114 0.00000 0.01314 0.01302 -3.13083 D21 -2.12298 0.00014 0.00000 0.00330 0.00341 -2.11957 D22 1.00368 0.00082 0.00000 0.00779 0.00788 1.01157 D23 2.12514 0.00024 0.00000 -0.00101 -0.00123 2.12391 D24 -1.03139 0.00092 0.00000 0.00348 0.00324 -1.02814 D25 -1.03596 0.00051 0.00000 0.00725 0.00730 -1.02866 D26 0.99406 -0.00014 0.00000 0.00197 0.00200 0.99606 D27 3.11793 -0.00021 0.00000 -0.00017 0.00000 3.11793 D28 1.09059 -0.00055 0.00000 -0.00873 -0.00874 1.08184 D29 3.12061 -0.00120 0.00000 -0.01401 -0.01405 3.10656 D30 -1.03870 -0.00127 0.00000 -0.01615 -0.01605 -1.05475 D31 3.08446 0.00083 0.00000 0.01257 0.01260 3.09705 D32 -1.16871 0.00017 0.00000 0.00729 0.00730 -1.16141 D33 0.95517 0.00011 0.00000 0.00515 0.00529 0.96046 D34 -3.11840 0.00131 0.00000 0.01230 0.01222 -3.10618 D35 -0.89117 -0.00205 0.00000 -0.05914 -0.05857 -0.94974 D36 1.13484 0.00109 0.00000 -0.00542 -0.00556 1.12928 D37 1.03615 0.00230 0.00000 0.02014 0.02005 1.05620 D38 -3.01980 -0.00106 0.00000 -0.05130 -0.05074 -3.07055 D39 -0.99380 0.00208 0.00000 0.00242 0.00227 -0.99153 D40 -0.97587 0.00055 0.00000 0.00068 0.00053 -0.97534 D41 1.25137 -0.00280 0.00000 -0.07076 -0.07026 1.18111 D42 -3.00581 0.00034 0.00000 -0.01705 -0.01725 -3.02306 D43 -3.14006 -0.00111 0.00000 -0.01248 -0.01236 3.13076 D44 -0.01361 -0.00044 0.00000 -0.00813 -0.00803 -0.02164 D45 -1.00401 -0.00081 0.00000 -0.00739 -0.00748 -1.01149 D46 2.12244 -0.00014 0.00000 -0.00305 -0.00315 2.11929 D47 1.03072 -0.00091 0.00000 -0.00299 -0.00275 1.02797 D48 -2.12601 -0.00024 0.00000 0.00136 0.00158 -2.12443 D49 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D50 2.11210 -0.00003 0.00000 -0.00101 -0.00110 2.11100 D51 -2.11326 0.00120 0.00000 0.01583 0.01586 -2.09741 D52 -2.11195 0.00003 0.00000 0.00095 0.00103 -2.11092 D53 0.00029 -0.00001 0.00000 -0.00013 -0.00013 0.00016 D54 2.05811 0.00123 0.00000 0.01671 0.01683 2.07494 D55 2.11322 -0.00121 0.00000 -0.01590 -0.01593 2.09729 D56 -2.05773 -0.00124 0.00000 -0.01697 -0.01709 -2.07482 D57 0.00009 -0.00001 0.00000 -0.00013 -0.00013 -0.00005 D58 -0.00092 0.00000 0.00000 0.00014 0.00014 -0.00078 D59 -2.20559 0.00445 0.00000 0.07647 0.07613 -2.12946 D60 2.09972 0.00309 0.00000 0.03907 0.03892 2.13864 D61 2.20293 -0.00443 0.00000 -0.07585 -0.07551 2.12742 D62 -0.00174 0.00002 0.00000 0.00047 0.00048 -0.00126 D63 -1.97961 -0.00135 0.00000 -0.03692 -0.03673 -2.01634 D64 -2.10239 -0.00308 0.00000 -0.03860 -0.03844 -2.14083 D65 1.97612 0.00137 0.00000 0.03773 0.03755 2.01367 D66 -0.00175 0.00001 0.00000 0.00034 0.00034 -0.00141 D67 -1.87926 -0.00138 0.00000 -0.01677 -0.01682 -1.89608 D68 0.19768 -0.00026 0.00000 -0.00287 -0.00275 0.19493 D69 2.29698 -0.00108 0.00000 -0.01800 -0.01882 2.27816 D70 1.74961 0.00338 0.00000 0.02731 0.02743 1.77703 D71 -2.33116 -0.00479 0.00000 -0.04495 -0.04538 -2.37654 D72 -0.32310 -0.00045 0.00000 0.00053 0.00036 -0.32273 D73 -1.75128 -0.00335 0.00000 -0.02683 -0.02695 -1.77823 D74 2.32983 0.00479 0.00000 0.04519 0.04562 2.37545 D75 0.32186 0.00045 0.00000 -0.00027 -0.00010 0.32176 D76 1.88216 0.00136 0.00000 0.01606 0.01610 1.89826 D77 -0.19475 0.00025 0.00000 0.00229 0.00217 -0.19258 D78 -2.29350 0.00103 0.00000 0.01697 0.01780 -2.27570 D79 0.00017 -0.00001 0.00000 -0.00027 -0.00026 -0.00009 D80 -3.12504 -0.00084 0.00000 -0.00560 -0.00539 -3.13042 D81 3.12560 0.00083 0.00000 0.00521 0.00501 3.13061 D82 0.00039 0.00000 0.00000 -0.00012 -0.00012 0.00027 Item Value Threshold Converged? Maximum Force 0.012712 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.122495 0.001800 NO RMS Displacement 0.023100 0.001200 NO Predicted change in Energy=-4.231599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793586 -1.291853 -0.024212 2 6 0 -0.794724 1.291476 -0.028525 3 1 0 -0.821223 2.383744 -0.056269 4 1 0 -0.819324 -2.384233 -0.048219 5 6 0 -0.695907 0.778762 1.432024 6 1 0 0.209930 1.183333 1.894591 7 1 0 -1.541844 1.173578 2.002555 8 6 0 -0.695162 -0.774143 1.434557 9 1 0 0.210996 -1.176344 1.898587 10 1 0 -1.540705 -1.167901 2.006419 11 6 0 0.431256 -0.775725 -0.821530 12 6 0 2.310364 0.000557 0.313497 13 6 0 0.430914 0.773678 -0.823522 14 1 0 0.411905 -1.191665 -1.832679 15 1 0 2.183724 0.001237 1.403852 16 1 0 3.368685 0.000870 0.037475 17 1 0 0.412653 1.186831 -1.835851 18 8 0 1.695565 -1.151134 -0.249007 19 8 0 1.694285 1.151190 -0.250166 20 6 0 -2.022445 -0.669903 -0.663927 21 1 0 -2.819028 -1.288879 -1.066117 22 6 0 -2.022993 0.666353 -0.666211 23 1 0 -2.820225 1.283244 -1.070310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583333 0.000000 3 H 3.675841 1.092942 0.000000 4 H 1.092946 3.675843 4.767984 0.000000 5 C 2.533300 1.551077 2.192416 3.494407 0.000000 6 H 3.288677 2.172417 2.511995 4.190632 1.094617 7 H 3.278113 2.167342 2.494504 4.169619 1.094073 8 C 1.551037 2.533239 3.494382 2.192356 1.552907 9 H 2.172483 3.288672 4.190604 2.512092 2.205128 10 H 2.167259 3.278112 4.169715 2.494271 2.198434 11 C 1.549950 2.530850 3.483758 2.179280 2.960646 12 C 3.379184 3.380093 3.952613 3.951330 3.300662 13 C 2.530754 1.549943 2.179183 3.483761 2.521356 14 H 2.175730 3.298017 4.178491 2.474357 3.970908 15 H 3.546241 3.547897 4.103414 4.100887 2.982887 16 H 4.358835 4.359357 4.821018 4.820320 4.367012 17 H 3.298625 2.176037 2.474260 4.179221 3.474828 18 O 2.503240 3.495211 4.343586 2.808116 3.502785 19 O 3.494142 2.502793 2.807947 4.342607 2.946436 20 C 1.518602 2.399592 3.337206 2.183008 2.872515 21 H 2.277715 3.439859 4.301066 2.496944 3.876014 22 C 2.399620 1.518574 2.183051 3.337185 2.485233 23 H 3.439871 2.277727 2.497076 4.301007 3.320980 6 7 8 9 10 6 H 0.000000 7 H 1.755125 0.000000 8 C 2.205116 2.198434 0.000000 9 H 2.359680 2.933494 1.094628 0.000000 10 H 2.933519 2.341483 1.094082 1.755037 0.000000 11 C 3.356218 3.958328 2.521655 2.758268 3.469831 12 C 2.882818 4.366738 3.300019 2.881831 4.366006 13 C 2.757677 3.469640 2.960188 3.355714 3.957976 14 H 4.424246 4.911266 3.474874 3.736702 4.307194 15 H 2.352454 3.951289 2.981635 2.350131 3.949854 16 H 3.850303 5.417571 4.366616 3.849750 5.417091 17 H 3.735947 4.307388 3.970924 4.423944 4.911559 18 O 3.500265 4.577623 2.948234 2.610889 3.944702 19 O 2.608510 3.943068 3.500666 3.497814 4.575535 20 C 3.868333 3.277122 2.485192 3.436745 2.758772 21 H 4.904305 4.136621 3.321012 4.240657 3.330048 22 C 3.436702 2.758821 2.872523 3.868388 3.277200 23 H 4.240573 3.329983 3.875963 4.904306 4.136611 11 12 13 14 15 11 C 0.000000 12 C 2.328507 0.000000 13 C 1.549404 2.328704 0.000000 14 H 1.093528 3.103484 2.209374 0.000000 15 H 2.937199 1.097684 2.937720 3.877820 0.000000 16 H 3.157448 1.093724 3.157380 3.696237 1.808623 17 H 2.209258 3.102943 1.093544 2.378499 3.877886 18 O 1.437773 1.421542 2.373670 2.038981 2.073210 19 O 2.373752 1.421699 1.437831 3.104484 2.073094 20 C 2.461034 4.492006 2.851030 2.750323 4.734765 21 H 3.299621 5.465953 3.856827 3.322047 5.726488 22 C 2.850799 4.492338 2.461285 3.277439 4.735400 23 H 3.856602 5.466549 3.300071 4.141624 5.727524 16 17 18 19 20 16 H 0.000000 17 H 3.695129 0.000000 18 O 2.051467 3.103227 0.000000 19 O 2.051728 2.039178 2.302325 0.000000 20 C 5.477791 3.278806 3.771915 4.159527 0.000000 21 H 6.416320 4.143113 4.590010 5.195162 1.086016 22 C 5.477978 2.751605 4.159927 3.771779 1.336258 23 H 6.416719 3.323680 5.195488 4.590303 2.148577 21 22 23 21 H 0.000000 22 C 2.148610 0.000000 23 H 2.572126 1.086016 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 0.799075 1.291791 -0.026589 2 6 0 0.800064 -1.291540 -0.030101 3 1 0 0.826536 -2.383818 -0.057471 4 1 0 0.824912 2.384161 -0.050899 5 6 0 0.699240 -0.778368 1.430149 6 1 0 -0.207265 -1.182742 1.891577 7 1 0 1.544357 -1.173058 2.001982 8 6 0 0.698585 0.774538 1.432200 9 1 0 -0.208195 1.176936 1.894842 10 1 0 1.543353 1.168423 2.005120 11 6 0 -0.424686 0.775488 -0.825455 12 6 0 -2.305421 -0.000330 0.307190 13 6 0 -0.424433 -0.773915 -0.826967 14 1 0 -0.403899 1.191114 -1.836705 15 1 0 -2.180302 -0.000680 1.397720 16 1 0 -3.363356 -0.000666 0.029692 17 1 0 -0.404785 -1.187383 -1.839142 18 8 0 -1.689769 1.151150 -0.254813 19 8 0 -1.688626 -1.151175 -0.255257 20 6 0 2.028788 0.669570 -0.664398 21 1 0 2.825967 1.288373 -1.065667 22 6 0 2.029259 -0.666687 -0.666267 23 1 0 2.827017 -1.283750 -1.069063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140286 1.1758793 1.0768388 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 676.0106391895 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\xy3513\Desktop\fuck\exp2 exo 621 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 0.000490 0.000035 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) = -500.601287544 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000897571 -0.000409548 -0.001065866 2 6 -0.000877463 0.000399414 -0.001057135 3 1 0.000130723 0.000282251 0.000185350 4 1 0.000145029 -0.000280300 0.000178112 5 6 -0.000474973 0.000889042 0.001577459 6 1 0.000111131 -0.000438388 -0.000623713 7 1 -0.000064819 -0.000521547 0.000078094 8 6 -0.000471385 -0.000883186 0.001603238 9 1 0.000113680 0.000434277 -0.000630280 10 1 -0.000063366 0.000524900 0.000076128 11 6 0.004717064 -0.002833506 0.001399286 12 6 -0.008448544 0.000035250 -0.008083985 13 6 0.004741225 0.002832966 0.001401261 14 1 -0.000706498 0.000563564 -0.000540180 15 1 0.002010123 -0.000003779 0.002421573 16 1 0.002015091 0.000008742 0.002113550 17 1 -0.000720859 -0.000546272 -0.000528639 18 8 -0.002390973 0.004956839 0.000407956 19 8 -0.002350455 -0.005008836 0.000376338 20 6 0.002375845 -0.004003120 0.000528574 21 1 -0.000631630 0.000901531 -0.000165416 22 6 0.002361355 0.003997404 0.000519032 23 1 -0.000622731 -0.000897696 -0.000170736 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448544 RMS 0.002228842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124739 RMS 0.000934137 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= -4.38D-03 DEPred=-4.23D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6815D-01 Trust test= 1.04D+00 RLast= 2.89D-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 0.03130 0.03602 Eigenvalues --- 0.04166 0.04408 0.04473 0.04916 0.04920 Eigenvalues --- 0.05167 0.05196 0.05463 0.06575 0.06952 Eigenvalues --- 0.07472 0.07645 0.07768 0.07805 0.08190 Eigenvalues --- 0.08415 0.08821 0.09128 0.10037 0.10240 Eigenvalues --- 0.11742 0.12070 0.12155 0.15549 0.15994 Eigenvalues --- 0.16318 0.19022 0.20795 0.23711 0.24189 Eigenvalues --- 0.25264 0.25774 0.27152 0.27763 0.27792 Eigenvalues --- 0.29938 0.32040 0.32907 0.32919 0.32931 Eigenvalues --- 0.33103 0.33157 0.33243 0.33281 0.33753 Eigenvalues --- 0.34314 0.35122 0.36124 0.36214 0.36254 Eigenvalues --- 0.39349 0.39474 0.51718 RFO step: Lambda=-5.91578022D-04 EMin= 3.65397997D-03 Quartic linear search produced a step of 0.11756. Iteration 1 RMS(Cart)= 0.00833518 RMS(Int)= 0.00009008 Iteration 2 RMS(Cart)= 0.00007147 RMS(Int)= 0.00004448 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06537 0.00027 -0.00315 0.00210 -0.00104 2.06432 R2 2.93104 0.00119 0.00008 0.00453 0.00460 2.93563 R3 2.92898 -0.00005 -0.00084 0.00034 -0.00048 2.92850 R4 2.86974 -0.00173 0.00018 -0.00636 -0.00618 2.86356 R5 2.06536 0.00027 -0.00315 0.00211 -0.00104 2.06432 R6 2.93111 0.00118 0.00007 0.00452 0.00457 2.93568 R7 2.92897 -0.00005 -0.00084 0.00035 -0.00047 2.92850 R8 2.86969 -0.00172 0.00019 -0.00635 -0.00617 2.86352 R9 2.06853 -0.00033 -0.00226 -0.00027 -0.00254 2.06599 R10 2.06750 -0.00010 -0.00213 0.00047 -0.00166 2.06584 R11 2.93457 0.00063 0.00196 0.00102 0.00293 2.93750 R12 2.06855 -0.00033 -0.00226 -0.00027 -0.00253 2.06602 R13 2.06751 -0.00010 -0.00213 0.00046 -0.00167 2.06585 R14 2.92795 0.00061 -0.00179 0.00650 0.00470 2.93265 R15 2.06647 0.00030 -0.00297 0.00212 -0.00085 2.06562 R16 2.71700 -0.00512 -0.00134 -0.01364 -0.01499 2.70201 R17 2.07432 0.00217 -0.00030 0.00729 0.00699 2.08131 R18 2.06684 0.00142 -0.00126 0.00515 0.00390 2.07073 R19 2.68632 -0.00400 -0.00377 -0.01124 -0.01496 2.67136 R20 2.68662 -0.00404 -0.00378 -0.01139 -0.01513 2.67149 R21 2.06650 0.00030 -0.00297 0.00211 -0.00086 2.06564 R22 2.71711 -0.00512 -0.00134 -0.01369 -0.01505 2.70206 R23 2.05227 0.00001 0.00174 -0.00061 0.00113 2.05340 R24 2.52516 0.00269 -0.00128 0.00577 0.00449 2.52965 R25 2.05227 0.00001 0.00174 -0.00061 0.00113 2.05340 A1 1.93453 -0.00005 0.00040 0.00013 0.00050 1.93503 A2 1.91786 0.00022 -0.00123 0.00238 0.00116 1.91901 A3 1.96171 0.00032 -0.00151 0.00448 0.00298 1.96469 A4 1.89918 0.00010 -0.00099 0.00057 -0.00042 1.89876 A5 1.88687 0.00003 0.00153 -0.00102 0.00051 1.88738 A6 1.86125 -0.00064 0.00189 -0.00690 -0.00502 1.85623 A7 1.93456 -0.00005 0.00038 0.00009 0.00044 1.93501 A8 1.91774 0.00022 -0.00119 0.00249 0.00130 1.91904 A9 1.96181 0.00031 -0.00152 0.00439 0.00288 1.96469 A10 1.89882 0.00010 -0.00098 0.00074 -0.00024 1.89858 A11 1.88691 0.00003 0.00154 -0.00105 0.00049 1.88740 A12 1.86156 -0.00064 0.00187 -0.00703 -0.00517 1.85639 A13 1.90548 -0.00027 -0.00017 -0.00473 -0.00490 1.90058 A14 1.89916 0.00034 -0.00148 0.00595 0.00448 1.90364 A15 1.90935 0.00011 -0.00122 0.00229 0.00106 1.91041 A16 1.86096 0.00028 0.00025 0.00470 0.00494 1.86590 A17 1.94821 -0.00016 0.00141 -0.00512 -0.00373 1.94448 A18 1.93948 -0.00029 0.00119 -0.00289 -0.00171 1.93777 A19 1.90945 0.00010 -0.00123 0.00222 0.00099 1.91044 A20 1.90560 -0.00027 -0.00019 -0.00478 -0.00496 1.90064 A21 1.89908 0.00035 -0.00146 0.00600 0.00455 1.90364 A22 1.94821 -0.00015 0.00141 -0.00511 -0.00371 1.94450 A23 1.93947 -0.00028 0.00119 -0.00286 -0.00168 1.93779 A24 1.86080 0.00028 0.00025 0.00474 0.00498 1.86578 A25 1.91079 0.00026 -0.00042 0.00181 0.00137 1.91216 A26 1.91242 -0.00001 -0.00447 0.00245 -0.00222 1.91020 A27 1.98572 -0.00023 0.00404 -0.00673 -0.00269 1.98303 A28 1.95970 -0.00021 -0.00380 -0.00332 -0.00724 1.95246 A29 1.83569 -0.00052 -0.00007 -0.00234 -0.00246 1.83324 A30 1.85923 0.00068 0.00525 0.00782 0.01316 1.87239 A31 1.94155 -0.00238 -0.00883 -0.02288 -0.03169 1.90986 A32 1.92161 0.00036 0.00110 0.00519 0.00623 1.92784 A33 1.92125 0.00037 0.00114 0.00526 0.00634 1.92759 A34 1.89532 0.00032 0.00257 0.00487 0.00728 1.90260 A35 1.89550 0.00031 0.00258 0.00478 0.00720 1.90270 A36 1.88747 0.00111 0.00199 0.00347 0.00538 1.89285 A37 1.91091 0.00025 -0.00044 0.00173 0.00126 1.91217 A38 1.91283 -0.00001 -0.00452 0.00229 -0.00242 1.91041 A39 1.98512 -0.00022 0.00408 -0.00655 -0.00247 1.98264 A40 1.95952 -0.00020 -0.00374 -0.00321 -0.00708 1.95244 A41 1.83573 -0.00051 -0.00009 -0.00231 -0.00244 1.83329 A42 1.85941 0.00068 0.00525 0.00775 0.01309 1.87250 A43 1.90322 -0.00007 -0.00088 -0.00142 -0.00226 1.90096 A44 1.90325 -0.00006 -0.00087 -0.00145 -0.00228 1.90097 A45 2.11311 0.00106 0.00388 0.00489 0.00877 2.12189 A46 1.99391 0.00014 -0.00070 0.00304 0.00234 1.99625 A47 2.17611 -0.00120 -0.00318 -0.00800 -0.01118 2.16492 A48 1.99391 0.00014 -0.00069 0.00305 0.00235 1.99626 A49 2.11317 0.00106 0.00387 0.00485 0.00872 2.12189 A50 2.17605 -0.00120 -0.00317 -0.00796 -0.01114 2.16491 D1 -3.11764 -0.00013 -0.00005 -0.00048 -0.00054 -3.11818 D2 1.02879 0.00017 -0.00090 0.00747 0.00657 1.03536 D3 -0.99576 -0.00020 -0.00027 0.00112 0.00085 -0.99491 D4 1.05468 -0.00043 0.00187 -0.00388 -0.00202 1.05266 D5 -1.08207 -0.00013 0.00102 0.00407 0.00509 -1.07698 D6 -3.10663 -0.00051 0.00165 -0.00228 -0.00063 -3.10725 D7 -0.96034 0.00026 -0.00065 0.00451 0.00385 -0.95649 D8 -3.09709 0.00056 -0.00150 0.01246 0.01096 -3.08613 D9 1.16153 0.00018 -0.00087 0.00611 0.00524 1.16678 D10 3.10708 0.00020 -0.00145 0.00189 0.00045 3.10753 D11 0.95075 0.00030 0.00688 0.00323 0.01004 0.96079 D12 -1.12813 -0.00042 0.00065 -0.00405 -0.00340 -1.13153 D13 -1.05504 0.00034 -0.00237 0.00388 0.00152 -1.05352 D14 3.07182 0.00044 0.00596 0.00522 0.01111 3.08293 D15 0.99293 -0.00028 -0.00027 -0.00205 -0.00233 0.99061 D16 0.97647 0.00008 -0.00009 -0.00068 -0.00074 0.97574 D17 -1.17985 0.00018 0.00825 0.00066 0.00885 -1.17100 D18 3.02445 -0.00053 0.00201 -0.00661 -0.00459 3.01986 D19 0.02123 0.00008 0.00100 0.00463 0.00564 0.02687 D20 -3.13083 -0.00008 0.00153 -0.00183 -0.00032 -3.13115 D21 -2.11957 -0.00009 0.00040 0.00227 0.00270 -2.11686 D22 1.01157 -0.00024 0.00093 -0.00420 -0.00327 1.00830 D23 2.12391 0.00011 -0.00014 0.00569 0.00553 2.12944 D24 -1.02814 -0.00004 0.00038 -0.00078 -0.00044 -1.02858 D25 -1.02866 -0.00018 0.00086 -0.00765 -0.00678 -1.03544 D26 0.99606 0.00019 0.00024 -0.00134 -0.00111 0.99495 D27 3.11793 0.00012 0.00000 0.00024 0.00026 3.11819 D28 1.08184 0.00013 -0.00103 -0.00402 -0.00504 1.07680 D29 3.10656 0.00050 -0.00165 0.00228 0.00063 3.10719 D30 -1.05475 0.00043 -0.00189 0.00387 0.00199 -1.05276 D31 3.09705 -0.00055 0.00148 -0.01248 -0.01100 3.08606 D32 -1.16141 -0.00018 0.00086 -0.00618 -0.00533 -1.16674 D33 0.96046 -0.00025 0.00062 -0.00460 -0.00396 0.95650 D34 -3.10618 -0.00020 0.00144 -0.00234 -0.00092 -3.10710 D35 -0.94974 -0.00029 -0.00689 -0.00370 -0.01051 -0.96025 D36 1.12928 0.00041 -0.00065 0.00349 0.00283 1.13211 D37 1.05620 -0.00034 0.00236 -0.00447 -0.00213 1.05407 D38 -3.07055 -0.00043 -0.00597 -0.00583 -0.01172 -3.08226 D39 -0.99153 0.00027 0.00027 0.00136 0.00163 -0.98990 D40 -0.97534 -0.00008 0.00006 0.00010 0.00014 -0.97520 D41 1.18111 -0.00018 -0.00826 -0.00125 -0.00945 1.17166 D42 -3.02306 0.00053 -0.00203 0.00594 0.00390 -3.01916 D43 3.13076 0.00009 -0.00145 0.00189 0.00046 3.13122 D44 -0.02164 -0.00007 -0.00094 -0.00433 -0.00528 -0.02692 D45 -1.01149 0.00024 -0.00088 0.00413 0.00325 -1.00824 D46 2.11929 0.00009 -0.00037 -0.00208 -0.00248 2.11681 D47 1.02797 0.00005 -0.00032 0.00083 0.00054 1.02851 D48 -2.12443 -0.00011 0.00019 -0.00539 -0.00519 -2.12962 D49 -0.00007 0.00000 0.00001 0.00006 0.00007 0.00000 D50 2.11100 -0.00038 -0.00013 -0.00775 -0.00789 2.10312 D51 -2.09741 -0.00032 0.00186 -0.00705 -0.00518 -2.10258 D52 -2.11092 0.00037 0.00012 0.00777 0.00790 -2.10302 D53 0.00016 0.00000 -0.00002 -0.00004 -0.00006 0.00010 D54 2.07494 0.00006 0.00198 0.00066 0.00265 2.07759 D55 2.09729 0.00031 -0.00187 0.00714 0.00526 2.10255 D56 -2.07482 -0.00006 -0.00201 -0.00067 -0.00269 -2.07752 D57 -0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00003 D58 -0.00078 0.00000 0.00002 0.00039 0.00041 -0.00037 D59 -2.12946 -0.00003 0.00895 -0.00158 0.00732 -2.12214 D60 2.13864 -0.00043 0.00458 -0.00785 -0.00330 2.13534 D61 2.12742 0.00003 -0.00888 0.00254 -0.00629 2.12114 D62 -0.00126 0.00001 0.00006 0.00057 0.00063 -0.00063 D63 -2.01634 -0.00040 -0.00432 -0.00570 -0.00999 -2.02633 D64 -2.14083 0.00044 -0.00452 0.00883 0.00433 -2.13651 D65 2.01367 0.00041 0.00441 0.00685 0.01124 2.02491 D66 -0.00141 0.00000 0.00004 0.00058 0.00062 -0.00079 D67 -1.89608 0.00012 -0.00198 0.00879 0.00679 -1.88929 D68 0.19493 -0.00003 -0.00032 0.00566 0.00534 0.20027 D69 2.27816 -0.00020 -0.00221 0.00444 0.00210 2.28025 D70 1.77703 0.00108 0.00322 0.00035 0.00362 1.78066 D71 -2.37654 -0.00142 -0.00533 -0.02153 -0.02697 -2.40351 D72 -0.32273 -0.00026 0.00004 -0.01128 -0.01128 -0.33401 D73 -1.77823 -0.00107 -0.00317 0.00009 -0.00313 -1.78136 D74 2.37545 0.00143 0.00536 0.02198 0.02745 2.40290 D75 0.32176 0.00026 -0.00001 0.01167 0.01170 0.33346 D76 1.89826 -0.00014 0.00189 -0.00974 -0.00782 1.89044 D77 -0.19258 0.00002 0.00025 -0.00664 -0.00638 -0.19896 D78 -2.27570 0.00018 0.00209 -0.00552 -0.00330 -2.27900 D79 -0.00009 0.00000 -0.00003 0.00008 0.00005 -0.00004 D80 -3.13042 0.00014 -0.00063 0.00646 0.00580 -3.12463 D81 3.13061 -0.00015 0.00059 -0.00656 -0.00594 3.12466 D82 0.00027 0.00000 -0.00001 -0.00018 -0.00020 0.00008 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.056151 0.001800 NO RMS Displacement 0.008349 0.001200 NO Predicted change in Energy=-3.503576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790607 -1.294991 -0.025120 2 6 0 -0.791512 1.294503 -0.029313 3 1 0 -0.817576 2.386250 -0.056327 4 1 0 -0.815907 -2.386839 -0.048623 5 6 0 -0.690923 0.779380 1.432836 6 1 0 0.219323 1.179524 1.887353 7 1 0 -1.533032 1.172242 2.008674 8 6 0 -0.690377 -0.775077 1.435330 9 1 0 0.220110 -1.173146 1.891221 10 1 0 -1.532191 -1.166699 2.012447 11 6 0 0.431883 -0.777056 -0.824382 12 6 0 2.290883 0.000842 0.312429 13 6 0 0.431515 0.774832 -0.826620 14 1 0 0.403726 -1.185659 -1.837830 15 1 0 2.166310 0.002039 1.406742 16 1 0 3.358874 0.000986 0.067189 17 1 0 0.403807 1.180480 -1.841278 18 8 0 1.688929 -1.146888 -0.252102 19 8 0 1.687939 1.146998 -0.254415 20 6 0 -2.014259 -0.671012 -0.665081 21 1 0 -2.819104 -1.280206 -1.067364 22 6 0 -2.014703 0.667620 -0.667269 23 1 0 -2.819993 1.274946 -1.071482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589498 0.000000 3 H 3.681472 1.092392 0.000000 4 H 1.092394 3.681473 4.773095 0.000000 5 C 2.537438 1.553496 2.194465 3.497897 0.000000 6 H 3.286448 2.169936 2.511820 4.187917 1.093274 7 H 3.282492 2.172140 2.499984 4.172984 1.093196 8 C 1.553471 2.537433 3.497886 2.194459 1.554459 9 H 2.169967 3.286506 4.187963 2.511847 2.202829 10 H 2.172116 3.282516 4.173003 2.499963 2.197932 11 C 1.549696 2.533809 3.486769 2.179491 2.962807 12 C 3.359867 3.360284 3.935565 3.934911 3.279116 13 C 2.533802 1.549694 2.179506 3.486761 2.522901 14 H 2.173546 3.294014 4.174190 2.476207 3.969495 15 H 3.532120 3.532906 4.090062 4.088819 2.961202 16 H 4.348134 4.348356 4.811182 4.810812 4.344162 17 H 3.294391 2.173708 2.476228 4.174575 3.475506 18 O 2.494305 3.487494 4.336353 2.802336 3.494742 19 O 3.486987 2.494014 2.802247 4.335850 2.939548 20 C 1.515329 2.400533 3.339084 2.181772 2.873345 21 H 2.280633 3.437703 4.297814 2.505048 3.875829 22 C 2.400543 1.515311 2.181755 3.339094 2.485020 23 H 3.437710 2.280621 2.505037 4.297821 3.324174 6 7 8 9 10 6 H 0.000000 7 H 1.756565 0.000000 8 C 2.202804 2.197917 0.000000 9 H 2.352673 2.930554 1.093290 0.000000 10 H 2.930566 2.338945 1.093199 1.756501 0.000000 11 C 3.350657 3.960664 2.523048 2.752496 3.472320 12 C 2.856753 4.344163 3.278852 2.856385 4.343859 13 C 2.752172 3.472214 2.962647 3.350518 3.960554 14 H 4.416456 4.909818 3.475516 3.733589 4.309613 15 H 2.325557 3.926427 2.960639 2.324537 3.925778 16 H 3.815590 5.391840 4.344020 3.815431 5.391663 17 H 3.733193 4.309703 3.969585 4.416430 4.910045 18 O 3.485571 4.568425 2.940539 2.598452 3.937536 19 O 2.597126 3.936605 3.493708 3.484443 4.567395 20 C 3.863715 3.283006 2.484999 3.432087 2.765367 21 H 4.900272 4.138900 3.324171 4.242818 3.339800 22 C 3.432057 2.765379 2.873349 3.863764 3.283051 23 H 4.242788 3.339786 3.875817 4.900304 4.138923 11 12 13 14 15 11 C 0.000000 12 C 2.313731 0.000000 13 C 1.551890 2.313816 0.000000 14 H 1.093080 3.097218 2.206092 0.000000 15 H 2.931406 1.101381 2.931659 3.878733 0.000000 16 H 3.157139 1.095786 3.157081 3.710811 1.793491 17 H 2.206086 3.096943 1.093092 2.366142 3.878759 18 O 1.429842 1.413622 2.367313 2.041514 2.073569 19 O 2.367388 1.413693 1.429870 3.098014 2.073454 20 C 2.453616 4.465553 2.845764 2.736212 4.714085 21 H 3.298653 5.445813 3.853266 3.314995 5.711366 22 C 2.845620 4.465700 2.453746 3.263994 4.714381 23 H 3.853111 5.446063 3.298844 4.127254 5.711838 16 17 18 19 20 16 H 0.000000 17 H 3.710239 0.000000 18 O 2.051408 3.097364 0.000000 19 O 2.051535 2.041630 2.293888 0.000000 20 C 5.464280 3.264737 3.756410 4.144886 0.000000 21 H 6.410621 4.128083 4.583098 5.183207 1.086611 22 C 5.464353 2.736881 4.145081 3.756303 1.338634 23 H 6.410767 3.315780 5.183343 4.583167 2.145022 21 22 23 21 H 0.000000 22 C 2.145032 0.000000 23 H 2.555155 1.086611 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 0.796027 1.294809 -0.026677 2 6 0 0.796465 -1.294688 -0.028410 3 1 0 0.822382 -2.386465 -0.054336 4 1 0 0.821573 2.386629 -0.051167 5 6 0 0.693089 -0.778159 1.433049 6 1 0 -0.218125 -1.177705 1.886151 7 1 0 1.533990 -1.170626 2.010918 8 6 0 0.692823 0.776300 1.434066 9 1 0 -0.218488 1.174967 1.887783 10 1 0 1.533570 1.168318 2.012469 11 6 0 -0.424981 0.776337 -0.827855 12 6 0 -2.286361 -0.000144 0.306028 13 6 0 -0.424893 -0.775553 -0.828618 14 1 0 -0.394752 1.183971 -1.841632 15 1 0 -2.163944 -0.000325 1.400585 16 1 0 -3.353866 -0.000328 0.058684 17 1 0 -0.395260 -1.182170 -1.842834 18 8 0 -1.683085 1.146940 -0.258405 19 8 0 -1.682510 -1.146947 -0.258538 20 6 0 2.020823 0.670000 -0.663632 21 1 0 2.826570 1.278666 -1.064906 22 6 0 2.021026 -0.668633 -0.664548 23 1 0 2.826999 -1.276488 -1.066596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122405 1.1834684 1.0840755 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 677.2150820933 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\xy3513\Desktop\fuck\exp2 exo 621 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 0.000470 0.000064 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) = -500.601649227 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 -0.001106498 0.000628580 -0.000431699 2 6 -0.001103919 -0.000634342 -0.000423794 3 1 0.000152749 0.000624306 0.000173916 4 1 0.000152255 -0.000623143 0.000175458 5 6 -0.000144631 -0.000282702 -0.000142080 6 1 0.000393661 0.000115479 0.000213595 7 1 -0.000347616 0.000002956 0.000076931 8 6 -0.000134566 0.000277385 -0.000129836 9 1 0.000392740 -0.000110449 0.000208106 10 1 -0.000350119 -0.000000107 0.000074516 11 6 0.000850307 -0.001294309 0.000968236 12 6 0.000235507 0.000023476 -0.000633691 13 6 0.000849624 0.001311029 0.000986965 14 1 0.000104365 -0.000271587 -0.000627285 15 1 -0.000013339 -0.000007602 0.000813111 16 1 0.000816712 0.000002160 0.000057997 17 1 0.000098474 0.000273559 -0.000622213 18 8 -0.000578932 0.001306100 -0.000614146 19 8 -0.000558763 -0.001336572 -0.000642184 20 6 0.000007279 -0.001036942 0.000239491 21 1 0.000140584 0.000420763 0.000022347 22 6 0.000001696 0.001032039 0.000234812 23 1 0.000142431 -0.000420078 0.000021447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336572 RMS 0.000570659 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 0.000846947 RMS 0.000279927 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= 8.63D-02 DXNew= 8.4853D-01 2.5897D-01 Trust test= 1.03D+00 RLast= 8.63D-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 --- 0.05196 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 0.10178 0.10268 Eigenvalues --- 0.11828 0.12033 0.12235 0.14987 0.15985 Eigenvalues --- 0.16304 0.19026 0.20809 0.23683 0.24186 Eigenvalues --- 0.25526 0.25784 0.27255 0.27760 0.27804 Eigenvalues --- 0.30070 0.32656 0.32907 0.32931 0.32940 Eigenvalues --- 0.33103 0.33157 0.33251 0.33281 0.33750 Eigenvalues --- 0.34425 0.35744 0.36090 0.36214 0.36671 Eigenvalues --- 0.38215 0.39330 0.51298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.59950504D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04173 -0.04173 Iteration 1 RMS(Cart)= 0.00446466 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06593 R2 2.93563 0.00017 0.00019 0.00071 0.00090 2.93653 R3 2.92850 0.00079 -0.00002 0.00288 0.00286 2.93136 R4 2.86356 -0.00027 -0.00026 -0.00097 -0.00123 2.86233 R5 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06593 R6 2.93568 0.00017 0.00019 0.00069 0.00088 2.93656 R7 2.92850 0.00079 -0.00002 0.00288 0.00286 2.93136 R8 2.86352 -0.00026 -0.00026 -0.00095 -0.00121 2.86231 R9 2.06599 0.00046 -0.00011 0.00117 0.00106 2.06705 R10 2.06584 0.00031 -0.00007 0.00073 0.00067 2.06651 R11 2.93750 -0.00007 0.00012 -0.00026 -0.00013 2.93737 R12 2.06602 0.00045 -0.00011 0.00115 0.00105 2.06707 R13 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R14 2.93265 0.00080 0.00020 0.00303 0.00323 2.93588 R15 2.06562 0.00068 -0.00004 0.00187 0.00183 2.06746 R16 2.70201 -0.00044 -0.00063 -0.00176 -0.00238 2.69963 R17 2.08131 0.00081 0.00029 0.00267 0.00296 2.08427 R18 2.07073 0.00078 0.00016 0.00242 0.00259 2.07332 R19 2.67136 -0.00018 -0.00062 -0.00126 -0.00188 2.66948 R20 2.67149 -0.00019 -0.00063 -0.00131 -0.00194 2.66955 R21 2.06564 0.00068 -0.00004 0.00186 0.00182 2.06747 R22 2.70206 -0.00045 -0.00063 -0.00178 -0.00241 2.69965 R23 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R24 2.52965 0.00052 0.00019 0.00115 0.00134 2.53099 R25 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 A1 1.93503 -0.00004 0.00002 -0.00150 -0.00148 1.93355 A2 1.91901 -0.00010 0.00005 -0.00039 -0.00034 1.91867 A3 1.96469 0.00014 0.00012 0.00197 0.00209 1.96678 A4 1.89876 0.00019 -0.00002 0.00112 0.00110 1.89986 A5 1.88738 -0.00023 0.00002 -0.00146 -0.00144 1.88594 A6 1.85623 0.00006 -0.00021 0.00033 0.00012 1.85636 A7 1.93501 -0.00005 0.00002 -0.00150 -0.00148 1.93352 A8 1.91904 -0.00010 0.00005 -0.00039 -0.00033 1.91871 A9 1.96469 0.00014 0.00012 0.00197 0.00209 1.96678 A10 1.89858 0.00019 -0.00001 0.00121 0.00120 1.89978 A11 1.88740 -0.00024 0.00002 -0.00147 -0.00145 1.88595 A12 1.85639 0.00006 -0.00022 0.00025 0.00004 1.85643 A13 1.90058 0.00003 -0.00020 0.00088 0.00068 1.90126 A14 1.90364 -0.00006 0.00019 -0.00102 -0.00083 1.90281 A15 1.91041 0.00009 0.00004 0.00032 0.00037 1.91077 A16 1.86590 0.00007 0.00021 0.00109 0.00129 1.86719 A17 1.94448 -0.00008 -0.00016 0.00019 0.00003 1.94451 A18 1.93777 -0.00005 -0.00007 -0.00145 -0.00152 1.93626 A19 1.91044 0.00009 0.00004 0.00030 0.00034 1.91078 A20 1.90064 0.00003 -0.00021 0.00086 0.00065 1.90129 A21 1.90364 -0.00006 0.00019 -0.00101 -0.00082 1.90281 A22 1.94450 -0.00008 -0.00016 0.00018 0.00002 1.94452 A23 1.93779 -0.00005 -0.00007 -0.00145 -0.00152 1.93627 A24 1.86578 0.00007 0.00021 0.00114 0.00135 1.86713 A25 1.91216 -0.00014 0.00006 -0.00054 -0.00048 1.91168 A26 1.91020 -0.00011 -0.00009 -0.00092 -0.00102 1.90918 A27 1.98303 0.00068 -0.00011 0.00555 0.00544 1.98847 A28 1.95246 0.00016 -0.00030 -0.00111 -0.00142 1.95104 A29 1.83324 -0.00041 -0.00010 -0.00174 -0.00185 1.83139 A30 1.87239 -0.00017 0.00055 -0.00123 -0.00068 1.87171 A31 1.90986 -0.00017 -0.00132 -0.00273 -0.00405 1.90581 A32 1.92784 0.00015 0.00026 0.00028 0.00054 1.92838 A33 1.92759 0.00016 0.00026 0.00040 0.00066 1.92825 A34 1.90260 0.00034 0.00030 0.00267 0.00297 1.90558 A35 1.90270 0.00034 0.00030 0.00265 0.00295 1.90565 A36 1.89285 -0.00082 0.00022 -0.00319 -0.00296 1.88989 A37 1.91217 -0.00014 0.00005 -0.00055 -0.00050 1.91167 A38 1.91041 -0.00012 -0.00010 -0.00102 -0.00112 1.90929 A39 1.98264 0.00069 -0.00010 0.00574 0.00564 1.98828 A40 1.95244 0.00016 -0.00030 -0.00111 -0.00141 1.95103 A41 1.83329 -0.00041 -0.00010 -0.00177 -0.00188 1.83142 A42 1.87250 -0.00017 0.00055 -0.00127 -0.00073 1.87177 A43 1.90096 0.00084 -0.00009 0.00374 0.00364 1.90460 A44 1.90097 0.00085 -0.00010 0.00373 0.00363 1.90460 A45 2.12189 0.00026 0.00037 0.00227 0.00264 2.12453 A46 1.99625 0.00005 0.00010 0.00030 0.00040 1.99665 A47 2.16492 -0.00030 -0.00047 -0.00256 -0.00303 2.16190 A48 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A49 2.12189 0.00026 0.00036 0.00227 0.00263 2.12452 A50 2.16491 -0.00030 -0.00046 -0.00255 -0.00302 2.16189 D1 -3.11818 -0.00002 -0.00002 -0.00090 -0.00092 -3.11911 D2 1.03536 -0.00001 0.00027 -0.00185 -0.00158 1.03378 D3 -0.99491 -0.00007 0.00004 -0.00313 -0.00310 -0.99801 D4 1.05266 0.00000 -0.00008 -0.00020 -0.00028 1.05238 D5 -1.07698 0.00002 0.00021 -0.00115 -0.00094 -1.07792 D6 -3.10725 -0.00005 -0.00003 -0.00243 -0.00246 -3.10971 D7 -0.95649 -0.00004 0.00016 -0.00040 -0.00024 -0.95673 D8 -3.08613 -0.00002 0.00046 -0.00135 -0.00089 -3.08703 D9 1.16678 -0.00009 0.00022 -0.00263 -0.00241 1.16436 D10 3.10753 0.00014 0.00002 0.00199 0.00201 3.10954 D11 0.96079 0.00010 0.00042 0.00433 0.00475 0.96555 D12 -1.13153 -0.00005 -0.00014 0.00290 0.00275 -1.12878 D13 -1.05352 0.00014 0.00006 0.00061 0.00067 -1.05285 D14 3.08293 0.00011 0.00046 0.00295 0.00341 3.08634 D15 0.99061 -0.00004 -0.00010 0.00151 0.00141 0.99202 D16 0.97574 -0.00001 -0.00003 -0.00037 -0.00040 0.97534 D17 -1.17100 -0.00004 0.00037 0.00197 0.00234 -1.16866 D18 3.01986 -0.00019 -0.00019 0.00053 0.00034 3.02021 D19 0.02687 -0.00007 0.00024 -0.00241 -0.00217 0.02470 D20 -3.13115 -0.00010 -0.00001 -0.00117 -0.00119 -3.13234 D21 -2.11686 0.00006 0.00011 -0.00077 -0.00065 -2.11752 D22 1.00830 0.00003 -0.00014 0.00047 0.00033 1.00863 D23 2.12944 -0.00008 0.00023 -0.00152 -0.00128 2.12815 D24 -1.02858 -0.00011 -0.00002 -0.00028 -0.00030 -1.02888 D25 -1.03544 0.00001 -0.00028 0.00187 0.00159 -1.03385 D26 0.99495 0.00007 -0.00005 0.00309 0.00305 0.99800 D27 3.11819 0.00003 0.00001 0.00088 0.00089 3.11907 D28 1.07680 -0.00002 -0.00021 0.00123 0.00102 1.07782 D29 3.10719 0.00004 0.00003 0.00245 0.00248 3.10967 D30 -1.05276 0.00000 0.00008 0.00024 0.00032 -1.05244 D31 3.08606 0.00002 -0.00046 0.00138 0.00092 3.08698 D32 -1.16674 0.00008 -0.00022 0.00260 0.00238 -1.16436 D33 0.95650 0.00004 -0.00017 0.00039 0.00022 0.95672 D34 -3.10710 -0.00014 -0.00004 -0.00223 -0.00227 -3.10937 D35 -0.96025 -0.00010 -0.00044 -0.00464 -0.00508 -0.96533 D36 1.13211 0.00005 0.00012 -0.00320 -0.00309 1.12903 D37 1.05407 -0.00014 -0.00009 -0.00090 -0.00099 1.05308 D38 -3.08226 -0.00011 -0.00049 -0.00332 -0.00380 -3.08607 D39 -0.98990 0.00005 0.00007 -0.00188 -0.00181 -0.99171 D40 -0.97520 0.00001 0.00001 0.00009 0.00009 -0.97511 D41 1.17166 0.00004 -0.00039 -0.00233 -0.00272 1.16893 D42 -3.01916 0.00020 0.00016 -0.00089 -0.00073 -3.01989 D43 3.13122 0.00011 0.00002 0.00115 0.00117 3.13239 D44 -0.02692 0.00007 -0.00022 0.00247 0.00225 -0.02466 D45 -1.00824 -0.00002 0.00014 -0.00050 -0.00036 -1.00861 D46 2.11681 -0.00006 -0.00010 0.00082 0.00072 2.11752 D47 1.02851 0.00011 0.00002 0.00031 0.00033 1.02885 D48 -2.12962 0.00008 -0.00022 0.00163 0.00141 -2.12821 D49 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D50 2.10312 0.00005 -0.00033 0.00140 0.00107 2.10419 D51 -2.10258 0.00005 -0.00022 0.00199 0.00178 -2.10080 D52 -2.10302 -0.00005 0.00033 -0.00143 -0.00110 -2.10412 D53 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D54 2.07759 0.00000 0.00011 0.00056 0.00067 2.07825 D55 2.10255 -0.00005 0.00022 -0.00197 -0.00175 2.10080 D56 -2.07752 0.00000 -0.00011 -0.00058 -0.00069 -2.07821 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 -0.00037 0.00000 0.00002 0.00020 0.00021 -0.00016 D59 -2.12214 0.00014 0.00031 0.00261 0.00291 -2.11923 D60 2.13534 0.00050 -0.00014 0.00569 0.00555 2.14090 D61 2.12114 -0.00014 -0.00026 -0.00208 -0.00235 2.11879 D62 -0.00063 0.00000 0.00003 0.00033 0.00035 -0.00028 D63 -2.02633 0.00036 -0.00042 0.00341 0.00299 -2.02334 D64 -2.13651 -0.00049 0.00018 -0.00510 -0.00492 -2.14142 D65 2.02491 -0.00035 0.00047 -0.00269 -0.00222 2.02269 D66 -0.00079 0.00001 0.00003 0.00040 0.00042 -0.00037 D67 -1.88929 0.00006 0.00028 -0.00249 -0.00220 -1.89149 D68 0.20027 0.00000 0.00022 -0.00119 -0.00097 0.19930 D69 2.28025 -0.00010 0.00009 -0.00395 -0.00386 2.27639 D70 1.78066 -0.00008 0.00015 0.00085 0.00100 1.78166 D71 -2.40351 0.00002 -0.00113 -0.00065 -0.00178 -2.40529 D72 -0.33401 0.00015 -0.00047 0.00222 0.00175 -0.33227 D73 -1.78136 0.00009 -0.00013 -0.00050 -0.00063 -1.78199 D74 2.40290 -0.00001 0.00115 0.00094 0.00208 2.40498 D75 0.33346 -0.00015 0.00049 -0.00194 -0.00145 0.33201 D76 1.89044 -0.00007 -0.00033 0.00190 0.00157 1.89201 D77 -0.19896 -0.00001 -0.00027 0.00053 0.00027 -0.19869 D78 -2.27900 0.00010 -0.00014 0.00333 0.00319 -2.27581 D79 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D80 -3.12463 0.00002 0.00024 -0.00138 -0.00114 -3.12576 D81 3.12466 -0.00003 -0.00025 0.00135 0.00110 3.12576 D82 0.00008 0.00000 -0.00001 -0.00006 -0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.025698 0.001800 NO RMS Displacement 0.004462 0.001200 NO Predicted change in Energy=-3.062361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791692 -1.295648 -0.023681 2 6 0 -0.792491 1.295126 -0.027785 3 1 0 -0.817434 2.387794 -0.052890 4 1 0 -0.815939 -2.388406 -0.045362 5 6 0 -0.695672 0.779268 1.434856 6 1 0 0.213363 1.179602 1.892966 7 1 0 -1.541016 1.170725 2.007570 8 6 0 -0.695199 -0.775119 1.437308 9 1 0 0.214057 -1.173464 1.896732 10 1 0 -1.540298 -1.165294 2.011260 11 6 0 0.433283 -0.777943 -0.822219 12 6 0 2.298309 0.000984 0.306368 13 6 0 0.432882 0.775655 -0.824565 14 1 0 0.403884 -1.185541 -1.837082 15 1 0 2.179909 0.002450 1.402943 16 1 0 3.367203 0.000981 0.058956 17 1 0 0.403558 1.180156 -1.840674 18 8 0 1.691993 -1.144836 -0.254871 19 8 0 1.691196 1.144958 -0.257868 20 6 0 -2.013770 -0.671318 -0.664763 21 1 0 -2.819030 -1.277517 -1.069629 22 6 0 -2.014174 0.668020 -0.666888 23 1 0 -2.819808 1.272439 -1.073669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590778 0.000000 3 H 3.683648 1.093241 0.000000 4 H 1.093242 3.683648 4.776206 0.000000 5 C 2.538075 1.553963 2.194441 3.498523 0.000000 6 H 3.287938 2.171261 2.511698 4.188945 1.093836 7 H 3.281838 2.172196 2.500065 4.172251 1.093548 8 C 1.553946 2.538085 3.498520 2.194444 1.554388 9 H 2.171277 3.287984 4.188980 2.511713 2.203202 10 H 2.172185 3.281857 4.172252 2.500079 2.197034 11 C 1.551208 2.535993 3.489706 2.181205 2.965440 12 C 3.367238 3.367418 3.941291 3.940994 3.292891 13 C 2.536000 1.551209 2.181230 3.489698 2.525595 14 H 2.174845 3.295236 4.176563 2.478934 3.971785 15 H 3.542700 3.543043 4.097973 4.097424 2.978830 16 H 4.357118 4.357222 4.818772 4.818581 4.359562 17 H 3.295405 2.174929 2.478987 4.176716 3.478234 18 O 2.498976 3.489648 4.337913 2.807148 3.501185 19 O 3.489431 2.498837 2.807112 4.337688 2.948929 20 C 1.514678 2.400868 3.341223 2.183311 2.872278 21 H 2.281324 3.436683 4.298215 2.509098 3.874462 22 C 2.400870 1.514670 2.183300 3.341228 2.483576 23 H 3.436685 2.281316 2.509084 4.298220 3.323833 6 7 8 9 10 6 H 0.000000 7 H 1.758141 0.000000 8 C 2.203189 2.197024 0.000000 9 H 2.353069 2.930493 1.093844 0.000000 10 H 2.930505 2.336022 1.093550 1.758108 0.000000 11 C 3.354487 3.962685 2.525657 2.756301 3.474719 12 C 2.872879 4.359220 3.292787 2.872750 4.359101 13 C 2.756146 3.474672 2.965390 3.354461 3.962655 14 H 4.420799 4.910802 3.478226 3.738656 4.311611 15 H 2.343738 3.946609 2.978596 2.343325 3.946341 16 H 3.833985 5.408882 4.359505 3.833936 5.408812 17 H 3.738482 4.311663 3.971842 4.420819 4.910918 18 O 3.493217 4.575238 2.949380 2.610461 3.947590 19 O 2.609842 3.947159 3.500741 3.492752 4.574796 20 C 3.863678 3.279936 2.483567 3.431708 2.762117 21 H 4.899981 4.134775 3.323823 4.243789 3.337609 22 C 3.431690 2.762121 2.872279 3.863706 3.279951 23 H 4.243780 3.337616 3.874463 4.900006 4.134789 11 12 13 14 15 11 C 0.000000 12 C 2.314899 0.000000 13 C 1.553600 2.314939 0.000000 14 H 1.094051 3.096944 2.207334 0.000000 15 H 2.934461 1.102950 2.934577 3.881153 0.000000 16 H 3.160866 1.097154 3.160849 3.712688 1.793313 17 H 2.207325 3.096824 1.094056 2.365700 3.881169 18 O 1.428581 1.412626 2.366051 2.040655 2.074289 19 O 2.366090 1.412665 1.428595 3.095531 2.074237 20 C 2.454431 4.470918 2.846995 2.735656 4.724015 21 H 3.299747 5.451155 3.853635 3.314305 5.722003 22 C 2.846926 4.470981 2.454493 3.263748 4.724142 23 H 3.853556 5.451258 3.299824 4.125125 5.722206 16 17 18 19 20 16 H 0.000000 17 H 3.712444 0.000000 18 O 2.053707 3.095226 0.000000 19 O 2.053792 2.040717 2.289796 0.000000 20 C 5.470889 3.264077 3.758312 4.146227 0.000000 21 H 6.416988 4.125499 4.585931 5.183577 1.086203 22 C 5.470924 2.735961 4.146309 3.758262 1.339340 23 H 6.417051 3.314649 5.183627 4.585949 2.143617 21 22 23 21 H 0.000000 22 C 2.143621 0.000000 23 H 2.549960 1.086203 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 0.797612 1.295413 -0.027979 2 6 0 0.797795 -1.295364 -0.028729 3 1 0 0.822452 -2.388069 -0.052447 4 1 0 0.822093 2.388136 -0.051103 5 6 0 0.702751 -0.777590 1.433351 6 1 0 -0.205860 -1.177114 1.893007 7 1 0 1.548650 -1.168506 2.005616 8 6 0 0.702647 0.776799 1.433790 9 1 0 -0.205994 1.175955 1.893726 10 1 0 1.548487 1.167516 2.006282 11 6 0 -0.428386 0.776965 -0.824462 12 6 0 -2.292319 -0.000057 0.307240 13 6 0 -0.428355 -0.776634 -0.824796 14 1 0 -0.400038 1.183243 -1.839884 15 1 0 -2.172680 -0.000131 1.403682 16 1 0 -3.361492 -0.000120 0.061035 17 1 0 -0.400274 -1.182458 -1.840413 18 8 0 -1.686367 1.144892 -0.256167 19 8 0 -1.686114 -1.144904 -0.256200 20 6 0 2.018818 0.669963 -0.669632 21 1 0 2.823763 1.275446 -1.076193 22 6 0 2.018904 -0.669377 -0.670023 23 1 0 2.823934 -1.274514 -1.076931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123737 1.1802813 1.0817034 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 676.8483075097 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\xy3513\Desktop\fuck\exp2 exo 621 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000159 -0.001381 0.000030 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) = -500.601675050 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000167094 0.000122852 -0.000057632 2 6 -0.000167874 -0.000126696 -0.000052851 3 1 0.000030567 0.000079803 0.000041742 4 1 0.000028645 -0.000079561 0.000043320 5 6 0.000076322 -0.000169084 -0.000144611 6 1 0.000129555 0.000011065 0.000079585 7 1 -0.000035568 0.000070125 0.000023808 8 6 0.000080821 0.000166738 -0.000137650 9 1 0.000129339 -0.000008424 0.000075979 10 1 -0.000036932 -0.000068220 0.000022365 11 6 0.000187334 -0.000347325 0.000073259 12 6 -0.000018445 0.000012422 0.000543829 13 6 0.000185973 0.000353695 0.000085243 14 1 0.000018091 -0.000116385 -0.000055513 15 1 -0.000140522 -0.000003922 0.000024952 16 1 -0.000101989 0.000002598 -0.000264340 17 1 0.000015527 0.000119313 -0.000052736 18 8 -0.000267756 -0.000252021 -0.000151487 19 8 -0.000256641 0.000234897 -0.000166264 20 6 0.000101120 -0.000010873 0.000016822 21 1 0.000054947 0.000050576 0.000019267 22 6 0.000099507 0.000008923 0.000013600 23 1 0.000055073 -0.000050496 0.000019313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543829 RMS 0.000141310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349908 RMS 0.000090021 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= -2.58D-05 DEPred=-3.06D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5152D-02 Trust test= 8.43D-01 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01275 0.01609 Eigenvalues --- 0.01827 0.01991 0.02939 0.03132 0.03611 Eigenvalues --- 0.04190 0.04417 0.04512 0.04907 0.04933 Eigenvalues --- 0.05185 0.05197 0.05691 0.06541 0.06901 Eigenvalues --- 0.07433 0.07644 0.07760 0.07809 0.08076 Eigenvalues --- 0.08174 0.08855 0.09443 0.10260 0.10284 Eigenvalues --- 0.11816 0.11999 0.12220 0.14562 0.15987 Eigenvalues --- 0.16323 0.19030 0.20997 0.24085 0.24198 Eigenvalues --- 0.25577 0.25786 0.27743 0.27806 0.28259 Eigenvalues --- 0.30296 0.32516 0.32907 0.32931 0.32941 Eigenvalues --- 0.33046 0.33131 0.33157 0.33281 0.33456 Eigenvalues --- 0.33868 0.35278 0.36080 0.36214 0.36237 Eigenvalues --- 0.38386 0.39332 0.51119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82781525D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85496 0.16034 -0.01530 Iteration 1 RMS(Cart)= 0.00203604 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R2 2.93653 -0.00002 -0.00006 -0.00001 -0.00007 2.93646 R3 2.93136 -0.00020 -0.00042 0.00019 -0.00023 2.93112 R4 2.86233 -0.00011 0.00008 -0.00055 -0.00046 2.86186 R5 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R6 2.93656 -0.00003 -0.00006 -0.00002 -0.00008 2.93648 R7 2.93136 -0.00020 -0.00042 0.00019 -0.00024 2.93112 R8 2.86231 -0.00011 0.00008 -0.00054 -0.00045 2.86186 R9 2.06705 0.00015 -0.00019 0.00064 0.00045 2.06750 R10 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06670 R11 2.93737 -0.00008 0.00006 -0.00034 -0.00028 2.93709 R12 2.06707 0.00014 -0.00019 0.00063 0.00044 2.06750 R13 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R14 2.93588 0.00034 -0.00040 0.00220 0.00180 2.93768 R15 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R16 2.69963 -0.00035 0.00012 -0.00084 -0.00072 2.69891 R17 2.08427 0.00004 -0.00032 0.00056 0.00024 2.08451 R18 2.07332 -0.00004 -0.00032 0.00035 0.00003 2.07336 R19 2.66948 0.00021 0.00004 0.00030 0.00035 2.66983 R20 2.66955 0.00020 0.00005 0.00027 0.00032 2.66987 R21 2.06747 0.00009 -0.00028 0.00062 0.00034 2.06780 R22 2.69965 -0.00035 0.00012 -0.00085 -0.00073 2.69892 R23 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R24 2.53099 0.00003 -0.00013 -0.00001 -0.00013 2.53085 R25 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 A1 1.93355 0.00000 0.00022 -0.00063 -0.00041 1.93314 A2 1.91867 0.00000 0.00007 -0.00014 -0.00007 1.91860 A3 1.96678 0.00004 -0.00026 0.00079 0.00053 1.96731 A4 1.89986 -0.00010 -0.00017 -0.00089 -0.00106 1.89880 A5 1.88594 0.00004 0.00022 0.00041 0.00062 1.88657 A6 1.85636 0.00002 -0.00009 0.00046 0.00037 1.85673 A7 1.93352 0.00000 0.00022 -0.00063 -0.00040 1.93312 A8 1.91871 0.00000 0.00007 -0.00015 -0.00009 1.91862 A9 1.96678 0.00004 -0.00026 0.00079 0.00054 1.96731 A10 1.89978 -0.00010 -0.00018 -0.00085 -0.00102 1.89875 A11 1.88595 0.00004 0.00022 0.00040 0.00062 1.88657 A12 1.85643 0.00002 -0.00008 0.00042 0.00034 1.85677 A13 1.90126 0.00002 -0.00017 0.00040 0.00022 1.90148 A14 1.90281 -0.00004 0.00019 -0.00048 -0.00029 1.90252 A15 1.91077 0.00003 -0.00004 0.00014 0.00011 1.91088 A16 1.86719 0.00000 -0.00011 0.00008 -0.00003 1.86716 A17 1.94451 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A18 1.93626 -0.00001 0.00019 0.00014 0.00033 1.93659 A19 1.91078 0.00003 -0.00003 0.00014 0.00011 1.91088 A20 1.90129 0.00002 -0.00017 0.00038 0.00021 1.90150 A21 1.90281 -0.00004 0.00019 -0.00049 -0.00030 1.90252 A22 1.94452 -0.00001 -0.00006 -0.00029 -0.00035 1.94417 A23 1.93627 -0.00001 0.00020 0.00013 0.00033 1.93659 A24 1.86713 0.00000 -0.00012 0.00012 0.00000 1.86713 A25 1.91168 -0.00002 0.00009 -0.00034 -0.00025 1.91142 A26 1.90918 0.00007 0.00011 0.00033 0.00045 1.90963 A27 1.98847 -0.00017 -0.00083 -0.00042 -0.00125 1.98722 A28 1.95104 0.00001 0.00009 0.00088 0.00098 1.95202 A29 1.83139 0.00009 0.00023 -0.00039 -0.00016 1.83123 A30 1.87171 0.00004 0.00030 -0.00006 0.00025 1.87195 A31 1.90581 0.00021 0.00010 0.00144 0.00154 1.90735 A32 1.92838 -0.00004 0.00002 0.00034 0.00036 1.92873 A33 1.92825 -0.00003 0.00000 0.00041 0.00041 1.92866 A34 1.90558 -0.00017 -0.00032 -0.00085 -0.00117 1.90440 A35 1.90565 -0.00017 -0.00032 -0.00089 -0.00121 1.90444 A36 1.88989 0.00019 0.00051 -0.00050 0.00001 1.88990 A37 1.91167 -0.00002 0.00009 -0.00034 -0.00025 1.91142 A38 1.90929 0.00006 0.00013 0.00027 0.00040 1.90969 A39 1.98828 -0.00017 -0.00086 -0.00030 -0.00116 1.98712 A40 1.95103 0.00001 0.00010 0.00088 0.00098 1.95201 A41 1.83142 0.00009 0.00023 -0.00041 -0.00017 1.83125 A42 1.87177 0.00003 0.00031 -0.00009 0.00022 1.87199 A43 1.90460 -0.00020 -0.00056 0.00027 -0.00030 1.90431 A44 1.90460 -0.00020 -0.00056 0.00027 -0.00030 1.90430 A45 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A46 1.99665 0.00003 -0.00002 0.00017 0.00015 1.99680 A47 2.16190 -0.00002 0.00027 -0.00057 -0.00030 2.16160 A48 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99681 A49 2.12452 0.00000 -0.00025 0.00040 0.00015 2.12468 A50 2.16189 -0.00002 0.00027 -0.00056 -0.00030 2.16159 D1 -3.11911 0.00000 0.00013 -0.00027 -0.00014 -3.11925 D2 1.03378 -0.00002 0.00033 -0.00024 0.00009 1.03387 D3 -0.99801 -0.00001 0.00046 -0.00033 0.00014 -0.99787 D4 1.05238 0.00007 0.00001 0.00088 0.00089 1.05326 D5 -1.07792 0.00005 0.00021 0.00090 0.00111 -1.07680 D6 -3.10971 0.00006 0.00035 0.00082 0.00116 -3.10855 D7 -0.95673 0.00008 0.00009 0.00058 0.00067 -0.95606 D8 -3.08703 0.00005 0.00030 0.00061 0.00090 -3.08612 D9 1.16436 0.00006 0.00043 0.00052 0.00095 1.16532 D10 3.10954 0.00003 -0.00028 0.00082 0.00053 3.11007 D11 0.96555 -0.00001 -0.00054 -0.00027 -0.00081 0.96474 D12 -1.12878 0.00002 -0.00045 -0.00017 -0.00062 -1.12939 D13 -1.05285 -0.00004 -0.00007 -0.00062 -0.00069 -1.05354 D14 3.08634 -0.00007 -0.00032 -0.00171 -0.00203 3.08431 D15 0.99202 -0.00005 -0.00024 -0.00160 -0.00184 0.99018 D16 0.97534 -0.00003 0.00005 -0.00034 -0.00029 0.97504 D17 -1.16866 -0.00007 -0.00020 -0.00143 -0.00164 -1.17029 D18 3.02021 -0.00004 -0.00012 -0.00132 -0.00144 3.01876 D19 0.02470 -0.00001 0.00040 -0.00109 -0.00069 0.02401 D20 -3.13234 -0.00004 0.00017 -0.00060 -0.00043 -3.13277 D21 -2.11752 -0.00006 0.00014 -0.00109 -0.00096 -2.11847 D22 1.00863 -0.00009 -0.00010 -0.00060 -0.00070 1.00793 D23 2.12815 0.00003 0.00027 -0.00049 -0.00022 2.12793 D24 -1.02888 0.00000 0.00004 0.00000 0.00004 -1.02884 D25 -1.03385 0.00002 -0.00033 0.00029 -0.00004 -1.03389 D26 0.99800 0.00001 -0.00046 0.00034 -0.00012 0.99788 D27 3.11907 0.00000 -0.00012 0.00030 0.00017 3.11925 D28 1.07782 -0.00005 -0.00023 -0.00084 -0.00106 1.07676 D29 3.10967 -0.00006 -0.00035 -0.00079 -0.00114 3.10853 D30 -1.05244 -0.00007 -0.00002 -0.00083 -0.00085 -1.05329 D31 3.08698 -0.00005 -0.00030 -0.00057 -0.00087 3.08611 D32 -1.16436 -0.00006 -0.00043 -0.00052 -0.00095 -1.16531 D33 0.95672 -0.00008 -0.00009 -0.00056 -0.00066 0.95606 D34 -3.10937 -0.00003 0.00031 -0.00091 -0.00060 -3.10997 D35 -0.96533 0.00001 0.00058 0.00014 0.00072 -0.96461 D36 1.12903 -0.00002 0.00049 0.00002 0.00051 1.12954 D37 1.05308 0.00004 0.00011 0.00049 0.00060 1.05368 D38 -3.08607 0.00007 0.00037 0.00155 0.00192 -3.08415 D39 -0.99171 0.00005 0.00029 0.00143 0.00171 -0.98999 D40 -0.97511 0.00003 -0.00001 0.00022 0.00021 -0.97490 D41 1.16893 0.00007 0.00025 0.00127 0.00152 1.17046 D42 -3.01989 0.00004 0.00017 0.00115 0.00132 -3.01857 D43 3.13239 0.00004 -0.00016 0.00058 0.00042 3.13281 D44 -0.02466 0.00001 -0.00041 0.00109 0.00068 -0.02399 D45 -1.00861 0.00009 0.00010 0.00059 0.00070 -1.00791 D46 2.11752 0.00006 -0.00014 0.00110 0.00096 2.11848 D47 1.02885 0.00000 -0.00004 0.00003 -0.00001 1.02883 D48 -2.12821 -0.00003 -0.00028 0.00053 0.00025 -2.12796 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D50 2.10419 0.00004 -0.00028 0.00037 0.00010 2.10428 D51 -2.10080 0.00003 -0.00034 0.00042 0.00008 -2.10072 D52 -2.10412 -0.00004 0.00028 -0.00042 -0.00014 -2.10426 D53 0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00003 D54 2.07825 -0.00001 -0.00006 0.00001 -0.00005 2.07821 D55 2.10080 -0.00003 0.00033 -0.00043 -0.00010 2.10070 D56 -2.07821 0.00001 0.00006 -0.00004 0.00001 -2.07819 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 -0.00016 0.00000 -0.00002 0.00008 0.00006 -0.00010 D59 -2.11923 -0.00007 -0.00031 -0.00061 -0.00092 -2.12015 D60 2.14090 -0.00017 -0.00086 -0.00070 -0.00156 2.13934 D61 2.11879 0.00007 0.00024 0.00085 0.00109 2.11988 D62 -0.00028 0.00000 -0.00004 0.00016 0.00012 -0.00016 D63 -2.02334 -0.00009 -0.00059 0.00006 -0.00052 -2.02386 D64 -2.14142 0.00017 0.00078 0.00099 0.00177 -2.13965 D65 2.02269 0.00010 0.00049 0.00030 0.00080 2.02349 D66 -0.00037 0.00000 -0.00005 0.00021 0.00016 -0.00021 D67 -1.89149 0.00009 0.00042 0.00195 0.00238 -1.88912 D68 0.19930 0.00002 0.00022 0.00104 0.00126 0.20056 D69 2.27639 0.00009 0.00059 0.00183 0.00242 2.27882 D70 1.78166 -0.00002 -0.00009 -0.00152 -0.00161 1.78005 D71 -2.40529 0.00011 -0.00015 -0.00008 -0.00024 -2.40552 D72 -0.33227 -0.00008 -0.00043 -0.00192 -0.00234 -0.33461 D73 -1.78199 0.00003 0.00004 0.00171 0.00176 -1.78024 D74 2.40498 -0.00011 0.00012 0.00025 0.00037 2.40535 D75 0.33201 0.00008 0.00039 0.00207 0.00245 0.33447 D76 1.89201 -0.00010 -0.00035 -0.00224 -0.00259 1.88942 D77 -0.19869 -0.00003 -0.00014 -0.00139 -0.00152 -0.20021 D78 -2.27581 -0.00010 -0.00051 -0.00215 -0.00267 -2.27847 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 -3.12576 0.00003 0.00025 -0.00053 -0.00027 -3.12604 D81 3.12576 -0.00003 -0.00025 0.00052 0.00027 3.12603 D82 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012631 0.001800 NO RMS Displacement 0.002037 0.001200 NO Predicted change in Energy=-3.835847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791828 -1.295724 -0.024451 2 6 0 -0.792596 1.295187 -0.028523 3 1 0 -0.817367 2.388021 -0.053033 4 1 0 -0.815942 -2.388645 -0.045550 5 6 0 -0.693357 0.779171 1.433854 6 1 0 0.216700 1.179232 1.890736 7 1 0 -1.537767 1.171007 2.007885 8 6 0 -0.692892 -0.775067 1.436290 9 1 0 0.217394 -1.173154 1.894447 10 1 0 -1.537062 -1.165611 2.011556 11 6 0 0.432932 -0.778433 -0.823347 12 6 0 2.294871 0.001027 0.309128 13 6 0 0.432520 0.776117 -0.825715 14 1 0 0.404311 -1.187106 -1.837995 15 1 0 2.173225 0.002573 1.405474 16 1 0 3.364130 0.000991 0.063219 17 1 0 0.403850 1.181666 -1.841618 18 8 0 1.690545 -1.144990 -0.254314 19 8 0 1.689820 1.145100 -0.257541 20 6 0 -2.014055 -0.671269 -0.664550 21 1 0 -2.819563 -1.277120 -1.069130 22 6 0 -2.014445 0.668000 -0.666662 23 1 0 -2.820310 1.272100 -1.073146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 H 3.683944 1.093389 0.000000 4 H 1.093390 3.683945 4.776671 0.000000 5 C 2.538019 1.553920 2.194222 3.498388 0.000000 6 H 3.287929 2.171562 2.511713 4.188710 1.094072 7 H 3.282008 2.172017 2.499496 4.172379 1.093653 8 C 1.553910 2.538024 3.498385 2.194224 1.554240 9 H 2.171572 3.287948 4.188720 2.511730 2.202995 10 H 2.172010 3.282024 4.172384 2.499502 2.197216 11 C 1.551084 2.536447 3.490424 2.181155 2.964728 12 C 3.364603 3.364715 3.938898 3.938716 3.286338 13 C 2.536450 1.551083 2.181167 3.490420 2.524532 14 H 2.175198 3.296749 4.178530 2.479027 3.971916 15 H 3.538616 3.538826 4.094049 4.093716 2.970051 16 H 4.354440 4.354507 4.816258 4.816139 4.352862 17 H 3.296847 2.175244 2.479052 4.178621 3.477727 18 O 2.497545 3.488758 4.337315 2.805839 3.497899 19 O 3.488629 2.497472 2.805826 4.337181 2.945208 20 C 1.514434 2.400716 3.341447 2.183579 2.872511 21 H 2.281098 3.436309 4.298197 2.509522 3.874792 22 C 2.400716 1.514430 2.183576 3.341447 2.483908 23 H 3.436309 2.281095 2.509520 4.298197 3.324449 6 7 8 9 10 6 H 0.000000 7 H 1.758393 0.000000 8 C 2.202990 2.197212 0.000000 9 H 2.352389 2.930623 1.094076 0.000000 10 H 2.930626 2.336622 1.093654 1.758376 0.000000 11 C 3.353424 3.962303 2.524569 2.754753 3.473825 12 C 2.865038 4.352441 3.286266 2.864934 4.352358 13 C 2.754667 3.473797 2.964691 3.353390 3.962282 14 H 4.420202 4.911533 3.477725 3.737146 4.311431 15 H 2.334094 3.936953 2.969899 2.333817 3.936778 16 H 3.825491 5.401783 4.352817 3.825436 5.401728 17 H 3.737044 4.311458 3.971942 4.420195 4.911599 18 O 3.489336 4.572022 2.945463 2.605406 3.943607 19 O 2.605060 3.943367 3.497631 3.489039 4.571756 20 C 3.863950 3.280661 2.483903 3.432160 2.762868 21 H 4.900343 4.135741 3.324442 4.244609 3.338843 22 C 3.432149 2.762868 2.872516 3.863966 3.280682 23 H 4.244603 3.338846 3.874799 4.900359 4.135765 11 12 13 14 15 11 C 0.000000 12 C 2.314492 0.000000 13 C 1.554552 2.314516 0.000000 14 H 1.094232 3.097744 2.209016 0.000000 15 H 2.933638 1.103074 2.933706 3.881299 0.000000 16 H 3.159972 1.097172 3.159962 3.713047 1.794410 17 H 2.209006 3.097673 1.094235 2.368774 3.881308 18 O 1.428199 1.412811 2.366385 2.040641 2.074796 19 O 2.366407 1.412835 1.428207 3.096701 2.074769 20 C 2.454475 4.468431 2.847215 2.737071 4.719362 21 H 3.299670 5.448916 3.853710 3.315512 5.717448 22 C 2.847169 4.468469 2.454511 3.265550 4.719440 23 H 3.853656 5.448980 3.299716 4.126847 5.717573 16 17 18 19 20 16 H 0.000000 17 H 3.712903 0.000000 18 O 2.053044 3.096521 0.000000 19 O 2.053092 2.040675 2.290093 0.000000 20 C 5.468680 3.265750 3.757229 4.145304 0.000000 21 H 6.415126 4.127076 4.585025 5.182698 1.086086 22 C 5.468701 2.737248 4.145348 3.757204 1.339271 23 H 6.415165 3.315710 5.182723 4.585042 2.143287 21 22 23 21 H 0.000000 22 C 2.143289 0.000000 23 H 2.549223 1.086087 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 0.797539 1.295472 -0.027893 2 6 0 0.797653 -1.295442 -0.028339 3 1 0 0.822148 -2.388316 -0.051320 4 1 0 0.821928 2.388355 -0.050521 5 6 0 0.698531 -0.777356 1.433313 6 1 0 -0.211631 -1.176547 1.890747 7 1 0 1.542837 -1.168601 2.007900 8 6 0 0.698458 0.776885 1.433574 9 1 0 -0.211731 1.175842 1.891166 10 1 0 1.542722 1.168020 2.008301 11 6 0 -0.427345 0.777372 -0.826075 12 6 0 -2.289491 -0.000033 0.307473 13 6 0 -0.427326 -0.777180 -0.826268 14 1 0 -0.398612 1.184617 -1.841294 15 1 0 -2.167854 -0.000075 1.403820 16 1 0 -3.358748 -0.000071 0.061554 17 1 0 -0.398750 -1.184157 -1.841602 18 8 0 -1.684870 1.145043 -0.257567 19 8 0 -1.684724 -1.145050 -0.257589 20 6 0 2.019613 0.669812 -0.667107 21 1 0 2.825277 1.274894 -1.072527 22 6 0 2.019665 -0.669458 -0.667344 23 1 0 2.825381 -1.274329 -1.072976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122025 1.1815893 1.0826823 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 676.9820995813 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\xy3513\Desktop\fuck\exp2 exo 621 mini.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000553 0.000009 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) = -500.601678765 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000073247 0.000029853 -0.000027815 2 6 -0.000073334 -0.000032239 -0.000024367 3 1 0.000001207 -0.000014642 0.000003851 4 1 0.000000555 0.000014838 0.000004760 5 6 -0.000003725 -0.000055446 0.000019630 6 1 -0.000047544 0.000009715 -0.000008811 7 1 0.000011626 0.000011489 0.000019209 8 6 -0.000001996 0.000055153 0.000024020 9 1 -0.000047669 -0.000009050 -0.000010693 10 1 0.000011238 -0.000010613 0.000018346 11 6 0.000043465 -0.000084022 -0.000022991 12 6 0.000233712 0.000007728 0.000214993 13 6 0.000042924 0.000086323 -0.000018030 14 1 0.000022153 0.000013267 0.000027366 15 1 -0.000063424 -0.000002150 -0.000113808 16 1 -0.000089876 0.000001592 -0.000031026 17 1 0.000020725 -0.000010929 0.000028815 18 8 -0.000066365 -0.000094647 -0.000083007 19 8 -0.000060082 0.000084332 -0.000090253 20 6 0.000068387 -0.000044933 0.000040088 21 1 0.000001952 -0.000009214 -0.000004496 22 6 0.000067258 0.000044290 0.000038605 23 1 0.000002060 0.000009306 -0.000004385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233712 RMS 0.000058005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107092 RMS 0.000025005 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= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2773D-02 Trust test= 9.69D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01116 0.01251 0.01609 Eigenvalues --- 0.01826 0.01991 0.02968 0.03133 0.03612 Eigenvalues --- 0.04188 0.04418 0.04567 0.04932 0.05022 Eigenvalues --- 0.05179 0.05195 0.05805 0.06542 0.06918 Eigenvalues --- 0.07428 0.07646 0.07761 0.07817 0.08172 Eigenvalues --- 0.08760 0.08867 0.09228 0.10260 0.10328 Eigenvalues --- 0.11812 0.12000 0.12220 0.14503 0.15987 Eigenvalues --- 0.16314 0.19030 0.20494 0.23526 0.24195 Eigenvalues --- 0.25523 0.25786 0.27733 0.27807 0.28693 Eigenvalues --- 0.29837 0.32491 0.32907 0.32930 0.32932 Eigenvalues --- 0.33138 0.33157 0.33281 0.33332 0.33844 Eigenvalues --- 0.34822 0.35364 0.36074 0.36214 0.36664 Eigenvalues --- 0.37353 0.39329 0.51125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.07484044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00714 -0.00597 -0.01007 0.00890 Iteration 1 RMS(Cart)= 0.00023953 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 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R2 2.93646 0.00003 -0.00004 0.00013 0.00009 2.93655 R3 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R4 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R5 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R6 2.93648 0.00003 -0.00004 0.00012 0.00008 2.93656 R7 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R8 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R9 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R10 2.06670 0.00000 0.00002 0.00002 0.00004 2.06674 R11 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R12 2.06750 -0.00004 0.00003 -0.00011 -0.00009 2.06742 R13 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R14 2.93768 0.00007 -0.00003 0.00035 0.00033 2.93801 R15 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R16 2.69891 -0.00004 0.00013 -0.00027 -0.00014 2.69876 R17 2.08451 -0.00011 -0.00006 -0.00025 -0.00031 2.08420 R18 2.07336 -0.00008 -0.00003 -0.00021 -0.00024 2.07311 R19 2.66983 0.00009 0.00013 0.00019 0.00033 2.67015 R20 2.66987 0.00009 0.00013 0.00017 0.00031 2.67018 R21 2.06780 -0.00003 0.00001 -0.00008 -0.00007 2.06774 R22 2.69892 -0.00004 0.00013 -0.00028 -0.00015 2.69877 R23 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R24 2.53085 0.00001 -0.00004 0.00008 0.00004 2.53090 R25 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 A1 1.93314 0.00000 -0.00001 -0.00010 -0.00011 1.93303 A2 1.91860 -0.00002 -0.00001 -0.00002 -0.00003 1.91857 A3 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96732 A4 1.89880 0.00004 0.00000 0.00026 0.00026 1.89906 A5 1.88657 -0.00002 0.00000 -0.00004 -0.00005 1.88652 A6 1.85673 0.00000 0.00005 -0.00012 -0.00008 1.85665 A7 1.93312 0.00000 -0.00001 -0.00009 -0.00010 1.93302 A8 1.91862 -0.00002 -0.00001 -0.00003 -0.00004 1.91858 A9 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96733 A10 1.89875 0.00004 0.00000 0.00029 0.00028 1.89904 A11 1.88657 -0.00002 0.00000 -0.00004 -0.00005 1.88652 A12 1.85677 0.00000 0.00005 -0.00014 -0.00010 1.85667 A13 1.90148 -0.00001 0.00005 -0.00009 -0.00004 1.90144 A14 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A15 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A16 1.86716 -0.00001 -0.00004 -0.00021 -0.00025 1.86690 A17 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A18 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A19 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A20 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A21 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A22 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A23 1.93659 0.00000 0.00002 0.00006 0.00007 1.93667 A24 1.86713 -0.00001 -0.00004 -0.00019 -0.00024 1.86689 A25 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A26 1.90963 0.00001 0.00002 0.00010 0.00013 1.90976 A27 1.98722 0.00001 0.00002 0.00011 0.00013 1.98735 A28 1.95202 0.00000 0.00007 -0.00006 0.00001 1.95203 A29 1.83123 0.00002 0.00002 0.00003 0.00005 1.83128 A30 1.87195 -0.00002 -0.00012 -0.00009 -0.00020 1.87175 A31 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 A32 1.92873 -0.00002 -0.00005 -0.00019 -0.00024 1.92849 A33 1.92866 -0.00002 -0.00005 -0.00016 -0.00022 1.92845 A34 1.90440 -0.00001 -0.00007 -0.00007 -0.00014 1.90426 A35 1.90444 -0.00001 -0.00007 -0.00010 -0.00017 1.90428 A36 1.88990 0.00000 -0.00005 0.00003 -0.00002 1.88988 A37 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A38 1.90969 0.00001 0.00002 0.00008 0.00010 1.90979 A39 1.98712 0.00002 0.00002 0.00015 0.00017 1.98730 A40 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A41 1.83125 0.00002 0.00002 0.00002 0.00004 1.83128 A42 1.87199 -0.00002 -0.00012 -0.00011 -0.00022 1.87177 A43 1.90431 -0.00001 0.00002 -0.00014 -0.00012 1.90419 A44 1.90430 -0.00001 0.00002 -0.00014 -0.00012 1.90419 A45 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12463 A46 1.99680 0.00001 -0.00002 0.00002 0.00001 1.99681 A47 2.16160 0.00000 0.00009 -0.00004 0.00005 2.16165 A48 1.99681 0.00001 -0.00002 0.00002 0.00000 1.99681 A49 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12463 A50 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16164 D1 -3.11925 0.00001 0.00000 0.00004 0.00005 -3.11920 D2 1.03387 0.00000 -0.00006 -0.00003 -0.00009 1.03378 D3 -0.99787 0.00001 -0.00001 0.00019 0.00018 -0.99769 D4 1.05326 0.00000 0.00002 -0.00004 -0.00001 1.05325 D5 -1.07680 -0.00001 -0.00004 -0.00011 -0.00015 -1.07695 D6 -3.10855 0.00001 0.00001 0.00011 0.00012 -3.10842 D7 -0.95606 0.00000 -0.00003 -0.00001 -0.00004 -0.95609 D8 -3.08612 -0.00002 -0.00009 -0.00008 -0.00017 -3.08629 D9 1.16532 0.00000 -0.00004 0.00014 0.00010 1.16542 D10 3.11007 0.00000 0.00000 0.00003 0.00003 3.11010 D11 0.96474 0.00000 -0.00009 0.00010 0.00001 0.96474 D12 -1.12939 0.00001 0.00003 0.00006 0.00009 -1.12930 D13 -1.05354 0.00001 -0.00002 0.00006 0.00004 -1.05350 D14 3.08431 0.00001 -0.00011 0.00013 0.00002 3.08433 D15 0.99018 0.00002 0.00001 0.00010 0.00011 0.99029 D16 0.97504 0.00000 0.00000 0.00007 0.00008 0.97512 D17 -1.17029 0.00001 -0.00009 0.00014 0.00006 -1.17024 D18 3.01876 0.00002 0.00003 0.00011 0.00014 3.01890 D19 0.02401 0.00000 -0.00006 -0.00019 -0.00025 0.02376 D20 -3.13277 0.00000 0.00000 -0.00012 -0.00012 -3.13289 D21 -2.11847 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D22 1.00793 0.00001 0.00002 0.00001 0.00004 1.00797 D23 2.12793 -0.00002 -0.00005 -0.00028 -0.00033 2.12760 D24 -1.02884 -0.00002 0.00000 -0.00021 -0.00020 -1.02905 D25 -1.03389 0.00000 0.00006 0.00003 0.00010 -1.03380 D26 0.99788 -0.00001 0.00001 -0.00020 -0.00019 0.99769 D27 3.11925 -0.00001 0.00000 -0.00005 -0.00005 3.11920 D28 1.07676 0.00001 0.00004 0.00013 0.00016 1.07692 D29 3.10853 -0.00001 -0.00001 -0.00011 -0.00012 3.10841 D30 -1.05329 0.00000 -0.00002 0.00004 0.00002 -1.05327 D31 3.08611 0.00002 0.00009 0.00008 0.00017 3.08628 D32 -1.16531 0.00000 0.00004 -0.00015 -0.00011 -1.16541 D33 0.95606 0.00000 0.00003 0.00000 0.00003 0.95609 D34 -3.10997 0.00000 0.00000 -0.00009 -0.00009 -3.11005 D35 -0.96461 0.00000 0.00009 -0.00017 -0.00007 -0.96468 D36 1.12954 -0.00001 -0.00003 -0.00014 -0.00017 1.12937 D37 1.05368 -0.00001 0.00002 -0.00014 -0.00012 1.05357 D38 -3.08415 -0.00001 0.00011 -0.00022 -0.00010 -3.08425 D39 -0.98999 -0.00002 0.00000 -0.00020 -0.00020 -0.99019 D40 -0.97490 0.00000 0.00000 -0.00015 -0.00015 -0.97505 D41 1.17046 -0.00001 0.00009 -0.00023 -0.00014 1.17032 D42 -3.01857 -0.00002 -0.00003 -0.00021 -0.00024 -3.01881 D43 3.13281 0.00000 0.00000 0.00009 0.00009 3.13290 D44 -0.02399 0.00000 0.00005 0.00018 0.00024 -0.02375 D45 -1.00791 -0.00001 -0.00002 -0.00003 -0.00005 -1.00797 D46 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D47 1.02883 0.00003 0.00000 0.00021 0.00020 1.02903 D48 -2.12796 0.00002 0.00005 0.00029 0.00034 -2.12762 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 2.10428 0.00000 0.00007 -0.00005 0.00002 2.10431 D51 -2.10072 -0.00001 0.00005 -0.00018 -0.00013 -2.10085 D52 -2.10426 0.00000 -0.00007 0.00005 -0.00003 -2.10429 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 2.07821 -0.00001 -0.00002 -0.00014 -0.00017 2.07804 D55 2.10070 0.00001 -0.00005 0.00020 0.00015 2.10085 D56 -2.07819 0.00001 0.00002 0.00014 0.00016 -2.07803 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -0.00010 0.00000 0.00000 0.00006 0.00005 -0.00005 D59 -2.12015 0.00000 -0.00007 0.00006 -0.00001 -2.12016 D60 2.13934 0.00001 0.00002 0.00020 0.00022 2.13956 D61 2.11988 0.00000 0.00006 0.00008 0.00014 2.12002 D62 -0.00016 0.00000 0.00000 0.00009 0.00008 -0.00008 D63 -2.02386 0.00002 0.00009 0.00022 0.00031 -2.02355 D64 -2.13965 -0.00001 -0.00003 -0.00004 -0.00007 -2.13972 D65 2.02349 -0.00002 -0.00010 -0.00003 -0.00013 2.02336 D66 -0.00021 0.00000 0.00000 0.00011 0.00010 -0.00010 D67 -1.88912 0.00001 -0.00005 0.00026 0.00021 -1.88891 D68 0.20056 0.00000 -0.00004 0.00021 0.00017 0.20073 D69 2.27882 0.00000 -0.00001 0.00012 0.00011 2.27893 D70 1.78005 -0.00004 -0.00004 -0.00079 -0.00083 1.77922 D71 -2.40552 0.00002 0.00024 -0.00035 -0.00011 -2.40563 D72 -0.33461 0.00001 0.00009 -0.00049 -0.00040 -0.33501 D73 -1.78024 0.00004 0.00004 0.00088 0.00092 -1.77932 D74 2.40535 -0.00002 -0.00024 0.00044 0.00020 2.40555 D75 0.33447 0.00000 -0.00009 0.00056 0.00047 0.33494 D76 1.88942 -0.00001 0.00005 -0.00041 -0.00036 1.88906 D77 -0.20021 0.00000 0.00005 -0.00039 -0.00035 -0.20056 D78 -2.27847 0.00000 0.00001 -0.00030 -0.00028 -2.27876 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -3.12604 0.00000 -0.00005 -0.00008 -0.00013 -3.12617 D81 3.12603 0.00000 0.00006 0.00009 0.00014 3.12617 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.475719D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5539 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5511 -DE/DX = 0.0001 ! ! R4 R(1,20) 1.5144 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5539 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5511 -DE/DX = 0.0001 ! ! R8 R(2,22) 1.5144 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5542 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0941 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0937 -DE/DX = 0.0 ! ! R14 R(11,13) 1.5546 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.0942 -DE/DX = 0.0 ! ! R16 R(11,18) 1.4282 -DE/DX = 0.0 ! ! R17 R(12,15) 1.1031 -DE/DX = -0.0001 ! ! R18 R(12,16) 1.0972 -DE/DX = -0.0001 ! ! R19 R(12,18) 1.4128 -DE/DX = 0.0001 ! ! R20 R(12,19) 1.4128 -DE/DX = 0.0001 ! ! R21 R(13,17) 1.0942 -DE/DX = 0.0 ! ! R22 R(13,19) 1.4282 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0861 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3393 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0861 -DE/DX = 0.0 ! ! A1 A(4,1,8) 110.7605 -DE/DX = 0.0 ! ! A2 A(4,1,11) 109.9278 -DE/DX = 0.0 ! ! A3 A(4,1,20) 112.7185 -DE/DX = 0.0 ! ! A4 A(8,1,11) 108.7934 -DE/DX = 0.0 ! ! A5 A(8,1,20) 108.0923 -DE/DX = 0.0 ! ! A6 A(11,1,20) 106.3825 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.7596 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.9288 -DE/DX = 0.0 ! ! A9 A(3,2,22) 112.7186 -DE/DX = 0.0 ! ! A10 A(5,2,13) 108.7906 -DE/DX = 0.0 ! ! A11 A(5,2,22) 108.0923 -DE/DX = 0.0 ! ! A12 A(13,2,22) 106.3851 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.9469 -DE/DX = 0.0 ! ! A14 A(2,5,7) 109.0061 -DE/DX = 0.0 ! ! A15 A(2,5,8) 109.4854 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.9803 -DE/DX = 0.0 ! ! A17 A(6,5,8) 111.3927 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.9584 -DE/DX = 0.0 ! ! A19 A(1,8,5) 109.4856 -DE/DX = 0.0 ! ! A20 A(1,8,9) 108.9482 -DE/DX = 0.0 ! ! A21 A(1,8,10) 109.0062 -DE/DX = 0.0 ! ! A22 A(5,8,9) 111.3929 -DE/DX = 0.0 ! ! A23 A(5,8,10) 110.9586 -DE/DX = 0.0 ! ! A24 A(9,8,10) 106.9784 -DE/DX = 0.0 ! ! A25 A(1,11,13) 109.5165 -DE/DX = 0.0 ! ! A26 A(1,11,14) 109.4137 -DE/DX = 0.0 ! ! A27 A(1,11,18) 113.8595 -DE/DX = 0.0 ! ! A28 A(13,11,14) 111.8427 -DE/DX = 0.0 ! ! A29 A(13,11,18) 104.9216 -DE/DX = 0.0 ! ! A30 A(14,11,18) 107.255 -DE/DX = 0.0 ! ! A31 A(15,12,16) 109.2831 -DE/DX = 0.0001 ! ! A32 A(15,12,18) 110.5082 -DE/DX = 0.0 ! ! A33 A(15,12,19) 110.5043 -DE/DX = 0.0 ! ! A34 A(16,12,18) 109.1143 -DE/DX = 0.0 ! ! A35 A(16,12,19) 109.1164 -DE/DX = 0.0 ! ! A36 A(18,12,19) 108.2832 -DE/DX = 0.0 ! ! A37 A(2,13,11) 109.5163 -DE/DX = 0.0 ! ! A38 A(2,13,17) 109.4171 -DE/DX = 0.0 ! ! A39 A(2,13,19) 113.8539 -DE/DX = 0.0 ! ! A40 A(11,13,17) 111.8417 -DE/DX = 0.0 ! ! A41 A(11,13,19) 104.9226 -DE/DX = 0.0 ! ! A42 A(17,13,19) 107.257 -DE/DX = 0.0 ! ! A43 A(11,18,12) 109.1088 -DE/DX = 0.0 ! ! A44 A(12,19,13) 109.1086 -DE/DX = 0.0 ! ! A45 A(1,20,21) 121.7351 -DE/DX = 0.0 ! ! A46 A(1,20,22) 114.4083 -DE/DX = 0.0 ! ! A47 A(21,20,22) 123.8504 -DE/DX = 0.0 ! ! A48 A(2,22,20) 114.4086 -DE/DX = 0.0 ! ! A49 A(2,22,23) 121.7352 -DE/DX = 0.0 ! ! A50 A(20,22,23) 123.8501 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) -178.7198 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 59.2364 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -57.174 -DE/DX = 0.0 ! ! D4 D(11,1,8,5) 60.3476 -DE/DX = 0.0 ! ! D5 D(11,1,8,9) -61.6961 -DE/DX = 0.0 ! ! D6 D(11,1,8,10) -178.1066 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) -54.7781 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -176.8219 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) 66.7677 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 178.1941 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) 55.2753 -DE/DX = 0.0 ! ! D12 D(4,1,11,18) -64.7095 -DE/DX = 0.0 ! ! D13 D(8,1,11,13) -60.3633 -DE/DX = 0.0 ! ! D14 D(8,1,11,14) 176.7179 -DE/DX = 0.0 ! ! D15 D(8,1,11,18) 56.7331 -DE/DX = 0.0 ! ! D16 D(20,1,11,13) 55.8658 -DE/DX = 0.0 ! ! D17 D(20,1,11,14) -67.0529 -DE/DX = 0.0 ! ! D18 D(20,1,11,18) 172.9623 -DE/DX = 0.0 ! ! D19 D(4,1,20,21) 1.3756 -DE/DX = 0.0 ! ! D20 D(4,1,20,22) -179.4944 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -121.3796 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 57.7504 -DE/DX = 0.0 ! ! D23 D(11,1,20,21) 121.9215 -DE/DX = 0.0 ! ! D24 D(11,1,20,22) -58.9484 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -59.2377 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 57.1742 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) 178.7196 -DE/DX = 0.0 ! ! D28 D(13,2,5,6) 61.6937 -DE/DX = 0.0 ! ! D29 D(13,2,5,7) 178.1056 -DE/DX = 0.0 ! ! D30 D(13,2,5,8) -60.3489 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 176.821 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) -66.7671 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) 54.7783 -DE/DX = 0.0 ! ! D34 D(3,2,13,11) -178.1879 -DE/DX = 0.0 ! ! D35 D(3,2,13,17) -55.2682 -DE/DX = 0.0 ! ! D36 D(3,2,13,19) 64.718 -DE/DX = 0.0 ! ! D37 D(5,2,13,11) 60.3717 -DE/DX = 0.0 ! ! D38 D(5,2,13,17) -176.7086 -DE/DX = 0.0 ! ! D39 D(5,2,13,19) -56.7224 -DE/DX = 0.0 ! ! D40 D(22,2,13,11) -55.8574 -DE/DX = 0.0 ! ! D41 D(22,2,13,17) 67.0623 -DE/DX = 0.0 ! ! D42 D(22,2,13,19) -172.9516 -DE/DX = 0.0 ! ! D43 D(3,2,22,20) 179.4967 -DE/DX = 0.0 ! ! D44 D(3,2,22,23) -1.3744 -DE/DX = 0.0 ! ! D45 D(5,2,22,20) -57.7491 -DE/DX = 0.0 ! ! D46 D(5,2,22,23) 121.3798 -DE/DX = 0.0 ! ! D47 D(13,2,22,20) 58.9478 -DE/DX = 0.0 ! ! D48 D(13,2,22,23) -121.9233 -DE/DX = 0.0 ! ! D49 D(2,5,8,1) -0.0003 -DE/DX = 0.0 ! ! D50 D(2,5,8,9) 120.5666 -DE/DX = 0.0 ! ! D51 D(2,5,8,10) -120.3624 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -120.5654 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) 0.0015 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) 119.0725 -DE/DX = 0.0 ! ! D55 D(7,5,8,1) 120.3614 -DE/DX = 0.0 ! ! D56 D(7,5,8,9) -119.0717 -DE/DX = 0.0 ! ! D57 D(7,5,8,10) -0.0006 -DE/DX = 0.0 ! ! D58 D(1,11,13,2) -0.0058 -DE/DX = 0.0 ! ! D59 D(1,11,13,17) -121.4756 -DE/DX = 0.0 ! ! D60 D(1,11,13,19) 122.5751 -DE/DX = 0.0 ! ! D61 D(14,11,13,2) 121.4604 -DE/DX = 0.0 ! ! D62 D(14,11,13,17) -0.0094 -DE/DX = 0.0 ! ! D63 D(14,11,13,19) -115.9587 -DE/DX = 0.0 ! ! D64 D(18,11,13,2) -122.5929 -DE/DX = 0.0 ! ! D65 D(18,11,13,17) 115.9373 -DE/DX = 0.0 ! ! D66 D(18,11,13,19) -0.012 -DE/DX = 0.0 ! ! D67 D(1,11,18,12) -108.2385 -DE/DX = 0.0 ! ! D68 D(13,11,18,12) 11.4911 -DE/DX = 0.0 ! ! D69 D(14,11,18,12) 130.5665 -DE/DX = 0.0 ! ! D70 D(15,12,18,11) 101.9892 -DE/DX = 0.0 ! ! D71 D(16,12,18,11) -137.8264 -DE/DX = 0.0 ! ! D72 D(19,12,18,11) -19.1719 -DE/DX = 0.0 ! ! D73 D(15,12,19,13) -102.0 -DE/DX = 0.0 ! ! D74 D(16,12,19,13) 137.8165 -DE/DX = 0.0 ! ! D75 D(18,12,19,13) 19.1635 -DE/DX = 0.0 ! ! D76 D(2,13,19,12) 108.2558 -DE/DX = 0.0 ! ! D77 D(11,13,19,12) -11.4711 -DE/DX = 0.0 ! ! D78 D(17,13,19,12) -130.5469 -DE/DX = 0.0 ! ! D79 D(1,20,22,2) -0.0008 -DE/DX = 0.0 ! ! D80 D(1,20,22,23) -179.1088 -DE/DX = 0.0 ! ! D81 D(21,20,22,2) 179.1083 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791828 -1.295724 -0.024451 2 6 0 -0.792596 1.295187 -0.028523 3 1 0 -0.817367 2.388021 -0.053033 4 1 0 -0.815942 -2.388645 -0.045550 5 6 0 -0.693357 0.779171 1.433854 6 1 0 0.216700 1.179232 1.890736 7 1 0 -1.537767 1.171007 2.007885 8 6 0 -0.692892 -0.775067 1.436290 9 1 0 0.217394 -1.173154 1.894447 10 1 0 -1.537062 -1.165611 2.011556 11 6 0 0.432932 -0.778433 -0.823347 12 6 0 2.294871 0.001027 0.309128 13 6 0 0.432520 0.776117 -0.825715 14 1 0 0.404311 -1.187106 -1.837995 15 1 0 2.173225 0.002573 1.405474 16 1 0 3.364130 0.000991 0.063219 17 1 0 0.403850 1.181666 -1.841618 18 8 0 1.690545 -1.144990 -0.254314 19 8 0 1.689820 1.145100 -0.257541 20 6 0 -2.014055 -0.671269 -0.664550 21 1 0 -2.819563 -1.277120 -1.069130 22 6 0 -2.014445 0.668000 -0.666662 23 1 0 -2.820310 1.272100 -1.073146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 H 3.683944 1.093389 0.000000 4 H 1.093390 3.683945 4.776671 0.000000 5 C 2.538019 1.553920 2.194222 3.498388 0.000000 6 H 3.287929 2.171562 2.511713 4.188710 1.094072 7 H 3.282008 2.172017 2.499496 4.172379 1.093653 8 C 1.553910 2.538024 3.498385 2.194224 1.554240 9 H 2.171572 3.287948 4.188720 2.511730 2.202995 10 H 2.172010 3.282024 4.172384 2.499502 2.197216 11 C 1.551084 2.536447 3.490424 2.181155 2.964728 12 C 3.364603 3.364715 3.938898 3.938716 3.286338 13 C 2.536450 1.551083 2.181167 3.490420 2.524532 14 H 2.175198 3.296749 4.178530 2.479027 3.971916 15 H 3.538616 3.538826 4.094049 4.093716 2.970051 16 H 4.354440 4.354507 4.816258 4.816139 4.352862 17 H 3.296847 2.175244 2.479052 4.178621 3.477727 18 O 2.497545 3.488758 4.337315 2.805839 3.497899 19 O 3.488629 2.497472 2.805826 4.337181 2.945208 20 C 1.514434 2.400716 3.341447 2.183579 2.872511 21 H 2.281098 3.436309 4.298197 2.509522 3.874792 22 C 2.400716 1.514430 2.183576 3.341447 2.483908 23 H 3.436309 2.281095 2.509520 4.298197 3.324449 6 7 8 9 10 6 H 0.000000 7 H 1.758393 0.000000 8 C 2.202990 2.197212 0.000000 9 H 2.352389 2.930623 1.094076 0.000000 10 H 2.930626 2.336622 1.093654 1.758376 0.000000 11 C 3.353424 3.962303 2.524569 2.754753 3.473825 12 C 2.865038 4.352441 3.286266 2.864934 4.352358 13 C 2.754667 3.473797 2.964691 3.353390 3.962282 14 H 4.420202 4.911533 3.477725 3.737146 4.311431 15 H 2.334094 3.936953 2.969899 2.333817 3.936778 16 H 3.825491 5.401783 4.352817 3.825436 5.401728 17 H 3.737044 4.311458 3.971942 4.420195 4.911599 18 O 3.489336 4.572022 2.945463 2.605406 3.943607 19 O 2.605060 3.943367 3.497631 3.489039 4.571756 20 C 3.863950 3.280661 2.483903 3.432160 2.762868 21 H 4.900343 4.135741 3.324442 4.244609 3.338843 22 C 3.432149 2.762868 2.872516 3.863966 3.280682 23 H 4.244603 3.338846 3.874799 4.900359 4.135765 11 12 13 14 15 11 C 0.000000 12 C 2.314492 0.000000 13 C 1.554552 2.314516 0.000000 14 H 1.094232 3.097744 2.209016 0.000000 15 H 2.933638 1.103074 2.933706 3.881299 0.000000 16 H 3.159972 1.097172 3.159962 3.713047 1.794410 17 H 2.209006 3.097673 1.094235 2.368774 3.881308 18 O 1.428199 1.412811 2.366385 2.040641 2.074796 19 O 2.366407 1.412835 1.428207 3.096701 2.074769 20 C 2.454475 4.468431 2.847215 2.737071 4.719362 21 H 3.299670 5.448916 3.853710 3.315512 5.717448 22 C 2.847169 4.468469 2.454511 3.265550 4.719440 23 H 3.853656 5.448980 3.299716 4.126847 5.717573 16 17 18 19 20 16 H 0.000000 17 H 3.712903 0.000000 18 O 2.053044 3.096521 0.000000 19 O 2.053092 2.040675 2.290093 0.000000 20 C 5.468680 3.265750 3.757229 4.145304 0.000000 21 H 6.415126 4.127076 4.585025 5.182698 1.086086 22 C 5.468701 2.737248 4.145348 3.757204 1.339271 23 H 6.415165 3.315710 5.182723 4.585042 2.143287 21 22 23 21 H 0.000000 22 C 2.143289 0.000000 23 H 2.549223 1.086087 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 0.797539 1.295472 -0.027893 2 6 0 0.797653 -1.295442 -0.028339 3 1 0 0.822148 -2.388316 -0.051320 4 1 0 0.821928 2.388355 -0.050521 5 6 0 0.698531 -0.777356 1.433313 6 1 0 -0.211631 -1.176547 1.890747 7 1 0 1.542837 -1.168601 2.007900 8 6 0 0.698458 0.776885 1.433574 9 1 0 -0.211731 1.175842 1.891166 10 1 0 1.542722 1.168020 2.008301 11 6 0 -0.427345 0.777372 -0.826075 12 6 0 -2.289491 -0.000033 0.307473 13 6 0 -0.427326 -0.777180 -0.826268 14 1 0 -0.398612 1.184617 -1.841294 15 1 0 -2.167854 -0.000075 1.403820 16 1 0 -3.358748 -0.000071 0.061554 17 1 0 -0.398750 -1.184157 -1.841602 18 8 0 -1.684870 1.145043 -0.257567 19 8 0 -1.684724 -1.145050 -0.257589 20 6 0 2.019613 0.669812 -0.667107 21 1 0 2.825277 1.274894 -1.072527 22 6 0 2.019665 -0.669458 -0.667344 23 1 0 2.825381 -1.274329 -1.072976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122025 1.1815893 1.0826823 ********************************************************************** 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 -- -19.15236 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -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 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13996 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53451 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 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91622 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09629 1.13831 1.14060 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23634 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34650 1.37277 1.42601 1.42960 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57224 1.62372 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70463 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95882 1.96117 1.97970 1.98092 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11775 2.12033 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24607 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49157 2.49747 2.52989 2.55150 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83781 2.84609 2.86079 2.90883 2.93565 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25603 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36459 3.41423 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06220 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42144 4.58427 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75832 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037883 0.008151 -0.000135 0.380738 -0.041337 0.001435 2 C 0.008151 5.037864 0.380739 -0.000135 0.345229 -0.033026 3 H -0.000135 0.380739 0.643190 -0.000001 -0.039748 -0.001534 4 H 0.380738 -0.000135 -0.000001 0.643192 0.005253 -0.000144 5 C -0.041337 0.345229 -0.039748 0.005253 4.975753 0.371780 6 H 0.001435 -0.033026 -0.001534 -0.000144 0.371780 0.623360 7 H 0.001599 -0.030035 -0.002838 -0.000152 0.377253 -0.036257 8 C 0.345228 -0.041339 0.005253 -0.039748 0.359870 -0.032782 9 H -0.033027 0.001436 -0.000144 -0.001534 -0.032785 -0.011461 10 H -0.030033 0.001600 -0.000152 -0.002838 -0.030653 0.004405 11 C 0.343507 -0.049476 0.005671 -0.036864 -0.024468 0.002653 12 C 0.000868 0.000871 -0.000338 -0.000339 0.000738 -0.000848 13 C -0.049480 0.343507 -0.036862 0.005671 -0.026455 -0.010732 14 H -0.062445 0.003112 -0.000175 -0.005636 0.000159 -0.000041 15 H 0.002620 0.002619 0.000081 0.000081 -0.001228 -0.000429 16 H -0.000404 -0.000404 -0.000002 -0.000002 0.000132 0.000120 17 H 0.003113 -0.062439 -0.005636 -0.000175 0.005979 0.000281 18 O -0.044899 -0.000945 -0.000078 0.000745 0.000931 -0.000396 19 O -0.000948 -0.044907 0.000744 -0.000078 -0.002395 0.009792 20 C 0.344781 -0.054270 0.007098 -0.034957 -0.032380 0.000977 21 H -0.040689 0.005385 -0.000136 -0.006555 -0.000112 0.000020 22 C -0.054267 0.344798 -0.034958 0.007098 -0.028470 0.004989 23 H 0.005385 -0.040689 -0.006555 -0.000136 0.003214 -0.000193 7 8 9 10 11 12 1 C 0.001599 0.345228 -0.033027 -0.030033 0.343507 0.000868 2 C -0.030035 -0.041339 0.001436 0.001600 -0.049476 0.000871 3 H -0.002838 0.005253 -0.000144 -0.000152 0.005671 -0.000338 4 H -0.000152 -0.039748 -0.001534 -0.002838 -0.036864 -0.000339 5 C 0.377253 0.359870 -0.032785 -0.030653 -0.024468 0.000738 6 H -0.036257 -0.032782 -0.011461 0.004405 0.002653 -0.000848 7 H 0.627795 -0.030653 0.004405 -0.012163 0.000252 0.000001 8 C -0.030653 4.975746 0.371780 0.377255 -0.026453 0.000739 9 H 0.004405 0.371780 0.623383 -0.036261 -0.010729 -0.000847 10 H -0.012163 0.377255 -0.036261 0.627795 0.004412 0.000001 11 C 0.000252 -0.026453 -0.010729 0.004412 4.852195 -0.055849 12 C 0.000001 0.000739 -0.000847 0.000001 -0.055849 4.518277 13 C 0.004412 -0.024467 0.002653 0.000252 0.328108 -0.055850 14 H 0.000010 0.005979 0.000281 -0.000173 0.385630 0.005452 15 H 0.000022 -0.001229 -0.000430 0.000022 0.001900 0.362893 16 H -0.000002 0.000132 0.000120 -0.000002 0.002675 0.382777 17 H -0.000173 0.000159 -0.000041 0.000010 -0.036634 0.005450 18 O -0.000018 -0.002390 0.009784 0.000157 0.219709 0.263823 19 O 0.000157 0.000933 -0.000397 -0.000018 -0.030759 0.263805 20 C 0.002063 -0.028468 0.004989 -0.005004 -0.034647 -0.000103 21 H -0.000003 0.003214 -0.000193 0.000558 0.002044 0.000000 22 C -0.005002 -0.032380 0.000977 0.002062 -0.017445 -0.000103 23 H 0.000558 -0.000112 0.000020 -0.000003 0.000041 0.000000 13 14 15 16 17 18 1 C -0.049480 -0.062445 0.002620 -0.000404 0.003113 -0.044899 2 C 0.343507 0.003112 0.002619 -0.000404 -0.062439 -0.000945 3 H -0.036862 -0.000175 0.000081 -0.000002 -0.005636 -0.000078 4 H 0.005671 -0.005636 0.000081 -0.000002 -0.000175 0.000745 5 C -0.026455 0.000159 -0.001228 0.000132 0.005979 0.000931 6 H -0.010732 -0.000041 -0.000429 0.000120 0.000281 -0.000396 7 H 0.004412 0.000010 0.000022 -0.000002 -0.000173 -0.000018 8 C -0.024467 0.005979 -0.001229 0.000132 0.000159 -0.002390 9 H 0.002653 0.000281 -0.000430 0.000120 -0.000041 0.009784 10 H 0.000252 -0.000173 0.000022 -0.000002 0.000010 0.000157 11 C 0.328108 0.385630 0.001900 0.002675 -0.036634 0.219709 12 C -0.055850 0.005452 0.362893 0.382777 0.005450 0.263823 13 C 4.852210 -0.036628 0.001905 0.002672 0.385628 -0.030763 14 H -0.036628 0.647011 -0.000610 0.000232 -0.007006 -0.041434 15 H 0.001905 -0.000610 0.735531 -0.075066 -0.000610 -0.053238 16 H 0.002672 0.000232 -0.075066 0.651669 0.000233 -0.033096 17 H 0.385628 -0.007006 -0.000610 0.000233 0.647017 0.002676 18 O -0.030763 -0.041434 -0.053238 -0.033096 0.002676 8.277250 19 O 0.219704 0.002677 -0.053245 -0.033092 -0.041434 -0.048699 20 C -0.017445 0.001921 -0.000114 0.000015 0.001696 0.002463 21 H 0.000041 0.000387 0.000000 0.000000 0.000012 -0.000053 22 C -0.034646 0.001695 -0.000114 0.000015 0.001920 0.000863 23 H 0.002045 0.000012 0.000000 0.000000 0.000387 0.000003 19 20 21 22 23 1 C -0.000948 0.344781 -0.040689 -0.054267 0.005385 2 C -0.044907 -0.054270 0.005385 0.344798 -0.040689 3 H 0.000744 0.007098 -0.000136 -0.034958 -0.006555 4 H -0.000078 -0.034957 -0.006555 0.007098 -0.000136 5 C -0.002395 -0.032380 -0.000112 -0.028470 0.003214 6 H 0.009792 0.000977 0.000020 0.004989 -0.000193 7 H 0.000157 0.002063 -0.000003 -0.005002 0.000558 8 C 0.000933 -0.028468 0.003214 -0.032380 -0.000112 9 H -0.000397 0.004989 -0.000193 0.000977 0.000020 10 H -0.000018 -0.005004 0.000558 0.002062 -0.000003 11 C -0.030759 -0.034647 0.002044 -0.017445 0.000041 12 C 0.263805 -0.000103 0.000000 -0.000103 0.000000 13 C 0.219704 -0.017445 0.000041 -0.034646 0.002045 14 H 0.002677 0.001921 0.000387 0.001695 0.000012 15 H -0.053245 -0.000114 0.000000 -0.000114 0.000000 16 H -0.033092 0.000015 0.000000 0.000015 0.000000 17 H -0.041434 0.001696 0.000012 0.001920 0.000387 18 O -0.048699 0.002463 -0.000053 0.000863 0.000003 19 O 8.277291 0.000864 0.000003 0.002463 -0.000053 20 C 0.000864 4.934094 0.377215 0.646553 -0.046140 21 H 0.000003 0.377215 0.626298 -0.046138 -0.007133 22 C 0.002463 0.646553 -0.046138 4.934067 0.377214 23 H -0.000053 -0.046140 -0.007133 0.377214 0.626299 Mulliken charges: 1 1 C -0.117645 2 C -0.117645 3 H 0.086517 4 H 0.086517 5 C -0.186259 6 H 0.108030 7 H 0.098770 8 C -0.186265 9 H 0.108019 10 H 0.098772 11 C 0.174525 12 C 0.308579 13 C 0.174521 14 H 0.099588 15 H 0.078638 16 H 0.101278 17 H 0.099586 18 O -0.522396 19 O -0.522409 20 C -0.071199 21 H 0.085836 22 C -0.071192 23 H 0.085836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031128 2 C -0.031129 5 C 0.020540 8 C 0.020525 11 C 0.274114 12 C 0.488495 13 C 0.274106 18 O -0.522396 19 O -0.522409 20 C 0.014637 22 C 0.014644 Electronic spatial extent (au): = 1323.2642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3802 Y= 0.0001 Z= 0.1183 Tot= 1.3853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4844 YY= -66.7117 ZZ= -63.4769 XY= 0.0003 XZ= -2.2469 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4066 YY= -1.8207 ZZ= 1.4142 XY= 0.0003 XZ= -2.2469 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2414 YYY= 0.0016 ZZZ= -2.8199 XYY= 8.7298 XXY= -0.0013 XXZ= 1.6814 XZZ= -5.9481 YZZ= -0.0005 YYZ= -2.1604 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6961 YYYY= -446.5315 ZZZZ= -383.1646 XXXY= 0.0047 XXXZ= -18.3774 YYYX= 0.0012 YYYZ= 0.0000 ZZZX= 7.8684 ZZZY= 0.0019 XXYY= -234.4315 XXZZ= -209.8670 YYZZ= -135.9463 XXYZ= 0.0006 YYXZ= -4.0393 ZZXY= -0.0014 N-N= 6.769820995813D+02 E-N=-2.519209772631D+03 KE= 4.960456681624D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|XY3513|2 3-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.7918282235,-1.2957241045, -0.0244513884|C,-0.7925962914,1.2951865431,-0.0285228953|H,-0.81736692 47,2.3880205389,-0.0530329509|H,-0.8159420623,-2.3886446791,-0.0455498 577|C,-0.693357073,0.7791708773,1.4338540252|H,0.2167000639,1.17923154 55,1.8907360158|H,-1.5377673291,1.1710071372,2.0078850885|C,-0.6928921 191,-0.7750674281,1.4362895346|H,0.2173938718,-1.1731541062,1.89444700 4|H,-1.5370621388,-1.1656114658,2.0115560833|C,0.4329319745,-0.7784327 113,-0.8233469118|C,2.2948708064,0.001027392,0.3091284704|C,0.43252017 77,0.7761172617,-0.8257154821|H,0.404310869,-1.1871056417,-1.837995289 2|H,2.1732248262,0.0025729321,1.4054736577|H,3.3641300225,0.0009911836 ,0.0632187073|H,0.4038503092,1.181665601,-1.8416179415|O,1.6905447859, -1.1449902903,-0.2543140426|O,1.689819863,1.1451004618,-0.2575405209|C ,-2.0140551165,-0.671268726,-0.6645500037|H,-2.8195628034,-1.277120208 7,-1.0691301734|C,-2.0144447125,0.6680002692,-0.666661669|H,-2.8203097 758,1.2720996184,-1.0731464605||Version=EM64W-G09RevD.01|State=1-A|HF= -500.6016788|RMSD=6.376e-009|RMSF=5.801e-005|Dipole=-0.5430226,-0.0001 262,0.0465448|Quadrupole=0.3022464,-1.3536619,1.0514155,0.0030044,1.67 05421,0.0036446|PG=C01 [X(C9H12O2)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:34:56 2018. 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\xy3513\Desktop\fuck\exp2 exo 621 mini.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7918282235,-1.2957241045,-0.0244513884 C,0,-0.7925962914,1.2951865431,-0.0285228953 H,0,-0.8173669247,2.3880205389,-0.0530329509 H,0,-0.8159420623,-2.3886446791,-0.0455498577 C,0,-0.693357073,0.7791708773,1.4338540252 H,0,0.2167000639,1.1792315455,1.8907360158 H,0,-1.5377673291,1.1710071372,2.0078850885 C,0,-0.6928921191,-0.7750674281,1.4362895346 H,0,0.2173938718,-1.1731541062,1.894447004 H,0,-1.5370621388,-1.1656114658,2.0115560833 C,0,0.4329319745,-0.7784327113,-0.8233469118 C,0,2.2948708064,0.001027392,0.3091284704 C,0,0.4325201777,0.7761172617,-0.8257154821 H,0,0.404310869,-1.1871056417,-1.8379952892 H,0,2.1732248262,0.0025729321,1.4054736577 H,0,3.3641300225,0.0009911836,0.0632187073 H,0,0.4038503092,1.181665601,-1.8416179415 O,0,1.6905447859,-1.1449902903,-0.2543140426 O,0,1.689819863,1.1451004618,-0.2575405209 C,0,-2.0140551165,-0.671268726,-0.6645500037 H,0,-2.8195628034,-1.2771202087,-1.0691301734 C,0,-2.0144447125,0.6680002692,-0.666661669 H,0,-2.8203097758,1.2720996184,-1.0731464605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0934 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5539 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5511 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5539 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5542 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.4282 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.1031 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.4128 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.4128 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.4282 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3393 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 110.7605 calculate D2E/DX2 analytically ! ! A2 A(4,1,11) 109.9278 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 112.7185 calculate D2E/DX2 analytically ! ! A4 A(8,1,11) 108.7934 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 108.0923 calculate D2E/DX2 analytically ! ! A6 A(11,1,20) 106.3825 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 110.7596 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.9288 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 112.7186 calculate D2E/DX2 analytically ! ! A10 A(5,2,13) 108.7906 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 108.0923 calculate D2E/DX2 analytically ! ! A12 A(13,2,22) 106.3851 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 108.9469 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 109.0061 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 109.4854 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.9803 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 111.3927 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.9584 calculate D2E/DX2 analytically ! ! A19 A(1,8,5) 109.4856 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 108.9482 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 109.0062 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 111.3929 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 110.9586 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 106.9784 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 109.5165 calculate D2E/DX2 analytically ! ! A26 A(1,11,14) 109.4137 calculate D2E/DX2 analytically ! ! A27 A(1,11,18) 113.8595 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 111.8427 calculate D2E/DX2 analytically ! ! A29 A(13,11,18) 104.9216 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 107.255 calculate D2E/DX2 analytically ! ! A31 A(15,12,16) 109.2831 calculate D2E/DX2 analytically ! ! A32 A(15,12,18) 110.5082 calculate D2E/DX2 analytically ! ! A33 A(15,12,19) 110.5043 calculate D2E/DX2 analytically ! ! A34 A(16,12,18) 109.1143 calculate D2E/DX2 analytically ! ! A35 A(16,12,19) 109.1164 calculate D2E/DX2 analytically ! ! A36 A(18,12,19) 108.2832 calculate D2E/DX2 analytically ! ! A37 A(2,13,11) 109.5163 calculate D2E/DX2 analytically ! ! A38 A(2,13,17) 109.4171 calculate D2E/DX2 analytically ! ! A39 A(2,13,19) 113.8539 calculate D2E/DX2 analytically ! ! A40 A(11,13,17) 111.8417 calculate D2E/DX2 analytically ! ! A41 A(11,13,19) 104.9226 calculate D2E/DX2 analytically ! ! A42 A(17,13,19) 107.257 calculate D2E/DX2 analytically ! ! A43 A(11,18,12) 109.1088 calculate D2E/DX2 analytically ! ! A44 A(12,19,13) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 121.7351 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 114.4083 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 123.8504 calculate D2E/DX2 analytically ! ! A48 A(2,22,20) 114.4086 calculate D2E/DX2 analytically ! ! A49 A(2,22,23) 121.7352 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 123.8501 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) -178.7198 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 59.2364 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -57.174 calculate D2E/DX2 analytically ! ! D4 D(11,1,8,5) 60.3476 calculate D2E/DX2 analytically ! ! D5 D(11,1,8,9) -61.6961 calculate D2E/DX2 analytically ! ! D6 D(11,1,8,10) -178.1066 calculate D2E/DX2 analytically ! ! D7 D(20,1,8,5) -54.7781 calculate D2E/DX2 analytically ! ! D8 D(20,1,8,9) -176.8219 calculate D2E/DX2 analytically ! ! D9 D(20,1,8,10) 66.7677 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 178.1941 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,14) 55.2753 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,18) -64.7095 calculate D2E/DX2 analytically ! ! D13 D(8,1,11,13) -60.3633 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,14) 176.7179 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,18) 56.7331 calculate D2E/DX2 analytically ! ! D16 D(20,1,11,13) 55.8658 calculate D2E/DX2 analytically ! ! D17 D(20,1,11,14) -67.0529 calculate D2E/DX2 analytically ! ! D18 D(20,1,11,18) 172.9623 calculate D2E/DX2 analytically ! ! D19 D(4,1,20,21) 1.3756 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,22) -179.4944 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -121.3796 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) 57.7504 calculate D2E/DX2 analytically ! ! D23 D(11,1,20,21) 121.9215 calculate D2E/DX2 analytically ! ! D24 D(11,1,20,22) -58.9484 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -59.2377 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 57.1742 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) 178.7196 calculate D2E/DX2 analytically ! ! D28 D(13,2,5,6) 61.6937 calculate D2E/DX2 analytically ! ! D29 D(13,2,5,7) 178.1056 calculate D2E/DX2 analytically ! ! D30 D(13,2,5,8) -60.3489 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,6) 176.821 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,7) -66.7671 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,8) 54.7783 calculate D2E/DX2 analytically ! ! D34 D(3,2,13,11) -178.1879 calculate D2E/DX2 analytically ! ! D35 D(3,2,13,17) -55.2682 calculate D2E/DX2 analytically ! ! D36 D(3,2,13,19) 64.718 calculate D2E/DX2 analytically ! ! D37 D(5,2,13,11) 60.3717 calculate D2E/DX2 analytically ! ! D38 D(5,2,13,17) -176.7086 calculate D2E/DX2 analytically ! ! D39 D(5,2,13,19) -56.7224 calculate D2E/DX2 analytically ! ! D40 D(22,2,13,11) -55.8574 calculate D2E/DX2 analytically ! ! D41 D(22,2,13,17) 67.0623 calculate D2E/DX2 analytically ! ! D42 D(22,2,13,19) -172.9516 calculate D2E/DX2 analytically ! ! D43 D(3,2,22,20) 179.4967 calculate D2E/DX2 analytically ! ! D44 D(3,2,22,23) -1.3744 calculate D2E/DX2 analytically ! ! D45 D(5,2,22,20) -57.7491 calculate D2E/DX2 analytically ! ! D46 D(5,2,22,23) 121.3798 calculate D2E/DX2 analytically ! ! D47 D(13,2,22,20) 58.9478 calculate D2E/DX2 analytically ! ! D48 D(13,2,22,23) -121.9233 calculate D2E/DX2 analytically ! ! D49 D(2,5,8,1) -0.0003 calculate D2E/DX2 analytically ! ! D50 D(2,5,8,9) 120.5666 calculate D2E/DX2 analytically ! ! D51 D(2,5,8,10) -120.3624 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -120.5654 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 0.0015 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) 119.0725 calculate D2E/DX2 analytically ! ! D55 D(7,5,8,1) 120.3614 calculate D2E/DX2 analytically ! ! D56 D(7,5,8,9) -119.0717 calculate D2E/DX2 analytically ! ! D57 D(7,5,8,10) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(1,11,13,2) -0.0058 calculate D2E/DX2 analytically ! ! D59 D(1,11,13,17) -121.4756 calculate D2E/DX2 analytically ! ! D60 D(1,11,13,19) 122.5751 calculate D2E/DX2 analytically ! ! D61 D(14,11,13,2) 121.4604 calculate D2E/DX2 analytically ! ! D62 D(14,11,13,17) -0.0094 calculate D2E/DX2 analytically ! ! D63 D(14,11,13,19) -115.9587 calculate D2E/DX2 analytically ! ! D64 D(18,11,13,2) -122.5929 calculate D2E/DX2 analytically ! ! D65 D(18,11,13,17) 115.9373 calculate D2E/DX2 analytically ! ! D66 D(18,11,13,19) -0.012 calculate D2E/DX2 analytically ! ! D67 D(1,11,18,12) -108.2385 calculate D2E/DX2 analytically ! ! D68 D(13,11,18,12) 11.4911 calculate D2E/DX2 analytically ! ! D69 D(14,11,18,12) 130.5665 calculate D2E/DX2 analytically ! ! D70 D(15,12,18,11) 101.9892 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,11) -137.8264 calculate D2E/DX2 analytically ! ! D72 D(19,12,18,11) -19.1719 calculate D2E/DX2 analytically ! ! D73 D(15,12,19,13) -102.0 calculate D2E/DX2 analytically ! ! D74 D(16,12,19,13) 137.8165 calculate D2E/DX2 analytically ! ! D75 D(18,12,19,13) 19.1635 calculate D2E/DX2 analytically ! ! D76 D(2,13,19,12) 108.2558 calculate D2E/DX2 analytically ! ! D77 D(11,13,19,12) -11.4711 calculate D2E/DX2 analytically ! ! D78 D(17,13,19,12) -130.5469 calculate D2E/DX2 analytically ! ! D79 D(1,20,22,2) -0.0008 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,23) -179.1088 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,2) 179.1083 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0003 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 -0.791828 -1.295724 -0.024451 2 6 0 -0.792596 1.295187 -0.028523 3 1 0 -0.817367 2.388021 -0.053033 4 1 0 -0.815942 -2.388645 -0.045550 5 6 0 -0.693357 0.779171 1.433854 6 1 0 0.216700 1.179232 1.890736 7 1 0 -1.537767 1.171007 2.007885 8 6 0 -0.692892 -0.775067 1.436290 9 1 0 0.217394 -1.173154 1.894447 10 1 0 -1.537062 -1.165611 2.011556 11 6 0 0.432932 -0.778433 -0.823347 12 6 0 2.294871 0.001027 0.309128 13 6 0 0.432520 0.776117 -0.825715 14 1 0 0.404311 -1.187106 -1.837995 15 1 0 2.173225 0.002573 1.405474 16 1 0 3.364130 0.000991 0.063219 17 1 0 0.403850 1.181666 -1.841618 18 8 0 1.690545 -1.144990 -0.254314 19 8 0 1.689820 1.145100 -0.257541 20 6 0 -2.014055 -0.671269 -0.664550 21 1 0 -2.819563 -1.277120 -1.069130 22 6 0 -2.014445 0.668000 -0.666662 23 1 0 -2.820310 1.272100 -1.073146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 H 3.683944 1.093389 0.000000 4 H 1.093390 3.683945 4.776671 0.000000 5 C 2.538019 1.553920 2.194222 3.498388 0.000000 6 H 3.287929 2.171562 2.511713 4.188710 1.094072 7 H 3.282008 2.172017 2.499496 4.172379 1.093653 8 C 1.553910 2.538024 3.498385 2.194224 1.554240 9 H 2.171572 3.287948 4.188720 2.511730 2.202995 10 H 2.172010 3.282024 4.172384 2.499502 2.197216 11 C 1.551084 2.536447 3.490424 2.181155 2.964728 12 C 3.364603 3.364715 3.938898 3.938716 3.286338 13 C 2.536450 1.551083 2.181167 3.490420 2.524532 14 H 2.175198 3.296749 4.178530 2.479027 3.971916 15 H 3.538616 3.538826 4.094049 4.093716 2.970051 16 H 4.354440 4.354507 4.816258 4.816139 4.352862 17 H 3.296847 2.175244 2.479052 4.178621 3.477727 18 O 2.497545 3.488758 4.337315 2.805839 3.497899 19 O 3.488629 2.497472 2.805826 4.337181 2.945208 20 C 1.514434 2.400716 3.341447 2.183579 2.872511 21 H 2.281098 3.436309 4.298197 2.509522 3.874792 22 C 2.400716 1.514430 2.183576 3.341447 2.483908 23 H 3.436309 2.281095 2.509520 4.298197 3.324449 6 7 8 9 10 6 H 0.000000 7 H 1.758393 0.000000 8 C 2.202990 2.197212 0.000000 9 H 2.352389 2.930623 1.094076 0.000000 10 H 2.930626 2.336622 1.093654 1.758376 0.000000 11 C 3.353424 3.962303 2.524569 2.754753 3.473825 12 C 2.865038 4.352441 3.286266 2.864934 4.352358 13 C 2.754667 3.473797 2.964691 3.353390 3.962282 14 H 4.420202 4.911533 3.477725 3.737146 4.311431 15 H 2.334094 3.936953 2.969899 2.333817 3.936778 16 H 3.825491 5.401783 4.352817 3.825436 5.401728 17 H 3.737044 4.311458 3.971942 4.420195 4.911599 18 O 3.489336 4.572022 2.945463 2.605406 3.943607 19 O 2.605060 3.943367 3.497631 3.489039 4.571756 20 C 3.863950 3.280661 2.483903 3.432160 2.762868 21 H 4.900343 4.135741 3.324442 4.244609 3.338843 22 C 3.432149 2.762868 2.872516 3.863966 3.280682 23 H 4.244603 3.338846 3.874799 4.900359 4.135765 11 12 13 14 15 11 C 0.000000 12 C 2.314492 0.000000 13 C 1.554552 2.314516 0.000000 14 H 1.094232 3.097744 2.209016 0.000000 15 H 2.933638 1.103074 2.933706 3.881299 0.000000 16 H 3.159972 1.097172 3.159962 3.713047 1.794410 17 H 2.209006 3.097673 1.094235 2.368774 3.881308 18 O 1.428199 1.412811 2.366385 2.040641 2.074796 19 O 2.366407 1.412835 1.428207 3.096701 2.074769 20 C 2.454475 4.468431 2.847215 2.737071 4.719362 21 H 3.299670 5.448916 3.853710 3.315512 5.717448 22 C 2.847169 4.468469 2.454511 3.265550 4.719440 23 H 3.853656 5.448980 3.299716 4.126847 5.717573 16 17 18 19 20 16 H 0.000000 17 H 3.712903 0.000000 18 O 2.053044 3.096521 0.000000 19 O 2.053092 2.040675 2.290093 0.000000 20 C 5.468680 3.265750 3.757229 4.145304 0.000000 21 H 6.415126 4.127076 4.585025 5.182698 1.086086 22 C 5.468701 2.737248 4.145348 3.757204 1.339271 23 H 6.415165 3.315710 5.182723 4.585042 2.143287 21 22 23 21 H 0.000000 22 C 2.143289 0.000000 23 H 2.549223 1.086087 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 0.797539 1.295472 -0.027893 2 6 0 0.797653 -1.295442 -0.028339 3 1 0 0.822148 -2.388316 -0.051320 4 1 0 0.821928 2.388355 -0.050521 5 6 0 0.698531 -0.777356 1.433313 6 1 0 -0.211631 -1.176547 1.890747 7 1 0 1.542837 -1.168601 2.007900 8 6 0 0.698458 0.776885 1.433574 9 1 0 -0.211731 1.175842 1.891166 10 1 0 1.542722 1.168020 2.008301 11 6 0 -0.427345 0.777372 -0.826075 12 6 0 -2.289491 -0.000033 0.307473 13 6 0 -0.427326 -0.777180 -0.826268 14 1 0 -0.398612 1.184617 -1.841294 15 1 0 -2.167854 -0.000075 1.403820 16 1 0 -3.358748 -0.000071 0.061554 17 1 0 -0.398750 -1.184157 -1.841602 18 8 0 -1.684870 1.145043 -0.257567 19 8 0 -1.684724 -1.145050 -0.257589 20 6 0 2.019613 0.669812 -0.667107 21 1 0 2.825277 1.274894 -1.072527 22 6 0 2.019665 -0.669458 -0.667344 23 1 0 2.825381 -1.274329 -1.072976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122025 1.1815893 1.0826823 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 676.9820995813 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\xy3513\Desktop\fuck\exp2 exo 621 mini.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) = -500.601678765 A.U. after 1 cycles NFock= 1 Conv=0.27D-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. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.35D-13 6.51D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 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 -- -19.15236 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -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 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13996 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53451 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 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91622 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09629 1.13831 1.14060 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23634 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34650 1.37277 1.42601 1.42960 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57224 1.62372 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70463 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95882 1.96117 1.97970 1.98092 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12033 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24607 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49157 2.49747 2.52989 2.55150 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83781 2.84609 2.86079 2.90883 2.93565 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25603 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36459 3.41423 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06220 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42144 4.58427 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75832 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037884 0.008151 -0.000135 0.380738 -0.041337 0.001435 2 C 0.008151 5.037864 0.380738 -0.000135 0.345229 -0.033026 3 H -0.000135 0.380738 0.643190 -0.000001 -0.039748 -0.001534 4 H 0.380738 -0.000135 -0.000001 0.643191 0.005253 -0.000144 5 C -0.041337 0.345229 -0.039748 0.005253 4.975753 0.371780 6 H 0.001435 -0.033026 -0.001534 -0.000144 0.371780 0.623360 7 H 0.001599 -0.030035 -0.002838 -0.000152 0.377253 -0.036257 8 C 0.345228 -0.041339 0.005253 -0.039748 0.359870 -0.032782 9 H -0.033027 0.001436 -0.000144 -0.001534 -0.032785 -0.011461 10 H -0.030033 0.001600 -0.000152 -0.002838 -0.030653 0.004405 11 C 0.343507 -0.049476 0.005671 -0.036864 -0.024468 0.002653 12 C 0.000868 0.000871 -0.000338 -0.000339 0.000738 -0.000848 13 C -0.049480 0.343507 -0.036862 0.005671 -0.026455 -0.010732 14 H -0.062445 0.003112 -0.000175 -0.005636 0.000159 -0.000041 15 H 0.002620 0.002619 0.000081 0.000081 -0.001228 -0.000429 16 H -0.000404 -0.000404 -0.000002 -0.000002 0.000132 0.000120 17 H 0.003113 -0.062439 -0.005636 -0.000175 0.005979 0.000281 18 O -0.044899 -0.000945 -0.000078 0.000745 0.000931 -0.000396 19 O -0.000948 -0.044907 0.000744 -0.000078 -0.002395 0.009792 20 C 0.344781 -0.054270 0.007098 -0.034957 -0.032380 0.000977 21 H -0.040689 0.005385 -0.000136 -0.006555 -0.000112 0.000020 22 C -0.054267 0.344798 -0.034958 0.007098 -0.028470 0.004989 23 H 0.005385 -0.040689 -0.006555 -0.000136 0.003214 -0.000193 7 8 9 10 11 12 1 C 0.001599 0.345228 -0.033027 -0.030033 0.343507 0.000868 2 C -0.030035 -0.041339 0.001436 0.001600 -0.049476 0.000871 3 H -0.002838 0.005253 -0.000144 -0.000152 0.005671 -0.000338 4 H -0.000152 -0.039748 -0.001534 -0.002838 -0.036864 -0.000339 5 C 0.377253 0.359870 -0.032785 -0.030653 -0.024468 0.000738 6 H -0.036257 -0.032782 -0.011461 0.004405 0.002653 -0.000848 7 H 0.627795 -0.030653 0.004405 -0.012163 0.000252 0.000001 8 C -0.030653 4.975746 0.371780 0.377255 -0.026453 0.000739 9 H 0.004405 0.371780 0.623383 -0.036261 -0.010729 -0.000847 10 H -0.012163 0.377255 -0.036261 0.627794 0.004412 0.000001 11 C 0.000252 -0.026453 -0.010729 0.004412 4.852195 -0.055849 12 C 0.000001 0.000739 -0.000847 0.000001 -0.055849 4.518276 13 C 0.004412 -0.024467 0.002653 0.000252 0.328108 -0.055850 14 H 0.000010 0.005979 0.000281 -0.000173 0.385630 0.005452 15 H 0.000022 -0.001229 -0.000430 0.000022 0.001900 0.362893 16 H -0.000002 0.000132 0.000120 -0.000002 0.002675 0.382777 17 H -0.000173 0.000159 -0.000041 0.000010 -0.036634 0.005450 18 O -0.000018 -0.002390 0.009784 0.000157 0.219709 0.263823 19 O 0.000157 0.000933 -0.000397 -0.000018 -0.030759 0.263805 20 C 0.002063 -0.028468 0.004989 -0.005004 -0.034647 -0.000103 21 H -0.000003 0.003214 -0.000193 0.000558 0.002044 0.000000 22 C -0.005002 -0.032380 0.000977 0.002062 -0.017445 -0.000103 23 H 0.000558 -0.000112 0.000020 -0.000003 0.000041 0.000000 13 14 15 16 17 18 1 C -0.049480 -0.062445 0.002620 -0.000404 0.003113 -0.044899 2 C 0.343507 0.003112 0.002619 -0.000404 -0.062439 -0.000945 3 H -0.036862 -0.000175 0.000081 -0.000002 -0.005636 -0.000078 4 H 0.005671 -0.005636 0.000081 -0.000002 -0.000175 0.000745 5 C -0.026455 0.000159 -0.001228 0.000132 0.005979 0.000931 6 H -0.010732 -0.000041 -0.000429 0.000120 0.000281 -0.000396 7 H 0.004412 0.000010 0.000022 -0.000002 -0.000173 -0.000018 8 C -0.024467 0.005979 -0.001229 0.000132 0.000159 -0.002390 9 H 0.002653 0.000281 -0.000430 0.000120 -0.000041 0.009784 10 H 0.000252 -0.000173 0.000022 -0.000002 0.000010 0.000157 11 C 0.328108 0.385630 0.001900 0.002675 -0.036634 0.219709 12 C -0.055850 0.005452 0.362893 0.382777 0.005450 0.263823 13 C 4.852209 -0.036628 0.001905 0.002672 0.385628 -0.030763 14 H -0.036628 0.647011 -0.000610 0.000232 -0.007006 -0.041434 15 H 0.001905 -0.000610 0.735532 -0.075066 -0.000610 -0.053238 16 H 0.002672 0.000232 -0.075066 0.651669 0.000233 -0.033096 17 H 0.385628 -0.007006 -0.000610 0.000233 0.647017 0.002676 18 O -0.030763 -0.041434 -0.053238 -0.033096 0.002676 8.277250 19 O 0.219704 0.002677 -0.053245 -0.033092 -0.041434 -0.048699 20 C -0.017445 0.001921 -0.000114 0.000015 0.001696 0.002463 21 H 0.000041 0.000387 0.000000 0.000000 0.000012 -0.000053 22 C -0.034646 0.001695 -0.000114 0.000015 0.001920 0.000863 23 H 0.002045 0.000012 0.000000 0.000000 0.000387 0.000003 19 20 21 22 23 1 C -0.000948 0.344781 -0.040689 -0.054267 0.005385 2 C -0.044907 -0.054270 0.005385 0.344798 -0.040689 3 H 0.000744 0.007098 -0.000136 -0.034958 -0.006555 4 H -0.000078 -0.034957 -0.006555 0.007098 -0.000136 5 C -0.002395 -0.032380 -0.000112 -0.028470 0.003214 6 H 0.009792 0.000977 0.000020 0.004989 -0.000193 7 H 0.000157 0.002063 -0.000003 -0.005002 0.000558 8 C 0.000933 -0.028468 0.003214 -0.032380 -0.000112 9 H -0.000397 0.004989 -0.000193 0.000977 0.000020 10 H -0.000018 -0.005004 0.000558 0.002062 -0.000003 11 C -0.030759 -0.034647 0.002044 -0.017445 0.000041 12 C 0.263805 -0.000103 0.000000 -0.000103 0.000000 13 C 0.219704 -0.017445 0.000041 -0.034646 0.002045 14 H 0.002677 0.001921 0.000387 0.001695 0.000012 15 H -0.053245 -0.000114 0.000000 -0.000114 0.000000 16 H -0.033092 0.000015 0.000000 0.000015 0.000000 17 H -0.041434 0.001696 0.000012 0.001920 0.000387 18 O -0.048699 0.002463 -0.000053 0.000863 0.000003 19 O 8.277292 0.000864 0.000003 0.002463 -0.000053 20 C 0.000864 4.934095 0.377215 0.646553 -0.046140 21 H 0.000003 0.377215 0.626298 -0.046138 -0.007133 22 C 0.002463 0.646553 -0.046138 4.934066 0.377214 23 H -0.000053 -0.046140 -0.007133 0.377214 0.626299 Mulliken charges: 1 1 C -0.117645 2 C -0.117646 3 H 0.086517 4 H 0.086517 5 C -0.186260 6 H 0.108030 7 H 0.098770 8 C -0.186265 9 H 0.108019 10 H 0.098772 11 C 0.174525 12 C 0.308579 13 C 0.174521 14 H 0.099588 15 H 0.078638 16 H 0.101278 17 H 0.099586 18 O -0.522396 19 O -0.522409 20 C -0.071199 21 H 0.085836 22 C -0.071191 23 H 0.085836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031128 2 C -0.031129 5 C 0.020540 8 C 0.020525 11 C 0.274114 12 C 0.488495 13 C 0.274107 18 O -0.522396 19 O -0.522409 20 C 0.014636 22 C 0.014645 APT charges: 1 1 C 0.043345 2 C 0.043359 3 H -0.043821 4 H -0.043820 5 C 0.069564 6 H -0.021466 7 H -0.038009 8 C 0.069570 9 H -0.021484 10 H -0.038011 11 C 0.436623 12 C 0.833532 13 C 0.436596 14 H -0.063934 15 H -0.102776 16 H -0.073602 17 H -0.063952 18 O -0.688728 19 O -0.688718 20 C -0.030749 21 H 0.008609 22 C -0.030738 23 H 0.008608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000476 2 C -0.000462 5 C 0.010089 8 C 0.010076 11 C 0.372689 12 C 0.657154 13 C 0.372644 18 O -0.688728 19 O -0.688718 20 C -0.022140 22 C -0.022129 Electronic spatial extent (au): = 1323.2642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3802 Y= 0.0001 Z= 0.1183 Tot= 1.3853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4844 YY= -66.7117 ZZ= -63.4769 XY= 0.0003 XZ= -2.2470 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4066 YY= -1.8207 ZZ= 1.4142 XY= 0.0003 XZ= -2.2470 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2414 YYY= 0.0016 ZZZ= -2.8199 XYY= 8.7298 XXY= -0.0013 XXZ= 1.6814 XZZ= -5.9481 YZZ= -0.0005 YYZ= -2.1604 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6961 YYYY= -446.5315 ZZZZ= -383.1646 XXXY= 0.0047 XXXZ= -18.3774 YYYX= 0.0012 YYYZ= 0.0000 ZZZX= 7.8684 ZZZY= 0.0019 XXYY= -234.4316 XXZZ= -209.8670 YYZZ= -135.9463 XXYZ= 0.0007 YYXZ= -4.0393 ZZXY= -0.0014 N-N= 6.769820995813D+02 E-N=-2.519209770684D+03 KE= 4.960456674014D+02 Exact polarizability: 97.053 0.001 88.182 -6.496 0.001 79.779 Approx polarizability: 133.163 0.001 144.611 -10.760 0.004 115.936 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 --- -9.3411 -3.1497 -0.0011 -0.0010 -0.0009 6.1938 Low frequencies --- 109.2903 159.4618 236.2595 Diagonal vibrational polarizability: 12.1480158 3.4482038 9.8419676 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 -- 109.2884 159.4601 236.2588 Red. masses -- 5.2838 2.3073 4.1824 Frc consts -- 0.0372 0.0346 0.1375 IR Inten -- 0.0512 7.9344 4.6145 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 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 4 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 5 6 -0.07 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 1 -0.12 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 7 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 8 6 0.07 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 9 1 0.12 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 10 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.00 -0.02 11 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 13 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 14 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 15 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 16 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 17 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 18 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.06 21 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 22 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.06 23 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 4 5 6 A A A Frequencies -- 249.2413 349.7539 366.8504 Red. masses -- 1.8083 2.4568 4.4995 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2764 0.0532 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 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 3 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 4 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 5 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 7 1 0.40 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 9 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 10 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 12 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 13 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 14 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 15 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 16 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 17 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 18 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 6 0.01 -0.03 0.02 0.08 0.00 0.13 -0.03 0.17 -0.01 21 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 22 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 23 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 8 9 A A A Frequencies -- 396.9358 488.8813 583.6962 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4171 1.9151 0.3554 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 0.10 -0.04 0.10 -0.17 -0.02 0.00 0.19 -0.09 -0.01 3 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 0.09 -0.10 0.12 4 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 -0.09 -0.10 -0.12 5 6 0.03 -0.16 0.09 0.04 0.00 0.01 0.03 0.09 -0.03 6 1 0.01 -0.17 0.05 0.19 -0.02 0.29 -0.10 0.10 -0.28 7 1 0.02 -0.09 0.15 0.23 0.03 -0.24 -0.14 0.10 0.23 8 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 -0.03 0.09 0.03 9 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 0.10 0.10 0.28 10 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 0.14 0.10 -0.23 11 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 -0.09 -0.03 -0.01 12 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 0.06 0.00 13 6 0.09 0.09 0.04 0.02 0.00 -0.11 0.09 -0.03 0.01 14 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 -0.10 -0.04 -0.01 15 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 0.02 0.00 16 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 -0.04 0.00 17 1 0.18 0.07 0.06 0.03 -0.03 -0.10 0.10 -0.04 0.01 18 8 -0.08 0.09 0.04 0.17 0.01 0.04 -0.06 0.10 0.05 19 8 0.08 0.09 -0.04 0.17 -0.01 0.04 0.06 0.10 -0.05 20 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 -0.09 -0.13 0.18 21 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 -0.13 0.04 0.35 22 6 0.14 -0.02 0.21 -0.20 0.00 0.08 0.09 -0.13 -0.18 23 1 0.26 0.01 0.41 -0.13 0.04 0.16 0.13 0.04 -0.35 10 11 12 A A A Frequencies -- 620.5177 638.2672 717.2801 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3726 3.9845 36.0052 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 0.02 -0.03 -0.13 0.03 -0.29 -0.01 -0.02 0.03 -0.02 3 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 -0.03 0.03 -0.03 4 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 -0.03 -0.03 -0.03 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.00 0.01 0.05 6 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 -0.06 0.01 -0.05 7 1 0.07 0.09 -0.24 -0.07 0.07 -0.03 -0.06 -0.06 0.09 8 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.00 -0.01 0.05 9 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 -0.06 -0.01 -0.05 10 1 -0.07 0.09 0.24 -0.07 -0.07 -0.03 -0.06 0.06 0.09 11 6 0.05 -0.05 0.12 0.10 0.05 0.21 0.02 -0.01 0.06 12 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 13 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 0.02 0.01 0.06 14 1 0.20 0.07 0.17 0.10 -0.19 0.12 0.05 -0.06 0.04 15 1 0.00 0.04 0.00 0.03 0.00 -0.01 0.04 0.00 -0.02 16 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 17 1 -0.20 0.07 -0.17 0.10 0.19 0.12 0.05 0.06 0.04 18 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 0.01 0.01 -0.01 19 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 0.01 -0.01 -0.01 20 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 -0.04 0.00 -0.12 21 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 0.30 0.02 0.59 22 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 -0.04 0.00 -0.12 23 1 0.31 0.02 0.33 0.03 0.19 0.13 0.30 -0.02 0.59 13 14 15 A A A Frequencies -- 743.1608 792.4290 795.7002 Red. masses -- 9.8433 5.0962 3.8457 Frc consts -- 3.2030 1.8855 1.4346 IR Inten -- 0.2120 5.0708 0.0526 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 0.04 -0.04 0.01 0.07 0.11 0.01 0.08 -0.20 -0.02 3 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.19 -0.20 -0.04 4 1 0.16 0.04 0.07 0.22 0.11 0.06 0.19 0.20 -0.04 5 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.15 6 1 -0.01 -0.02 0.01 -0.06 -0.07 -0.31 -0.07 0.03 0.04 7 1 -0.02 0.00 0.07 -0.09 -0.05 0.18 -0.08 -0.14 0.28 8 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.15 9 1 -0.01 0.02 0.01 0.06 -0.07 0.31 -0.07 -0.03 0.05 10 1 -0.02 0.00 0.07 0.10 -0.06 -0.19 -0.08 0.14 0.28 11 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 12 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.04 0.00 0.04 13 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 -0.03 -0.10 -0.18 14 1 -0.03 0.05 -0.05 0.00 0.15 -0.18 -0.17 0.25 -0.13 15 1 0.45 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 16 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 17 1 -0.03 -0.05 -0.05 0.01 0.15 0.18 -0.17 -0.25 -0.13 18 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.02 19 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.02 20 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 21 1 0.02 -0.01 -0.04 -0.15 -0.03 0.05 0.16 -0.15 0.11 22 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 23 1 0.02 0.01 -0.04 0.15 -0.03 -0.05 0.16 0.15 0.11 16 17 18 A A A Frequencies -- 828.4257 833.3685 867.3786 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9672 4.6179 6.9281 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 0.01 0.05 0.02 0.00 -0.11 -0.03 0.04 0.03 0.10 3 1 -0.01 0.05 0.07 -0.03 -0.11 -0.14 0.19 0.02 0.38 4 1 -0.01 -0.05 0.07 0.03 -0.11 0.14 0.19 -0.02 0.38 5 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 6 1 -0.19 0.34 -0.34 -0.02 0.16 0.32 0.10 -0.02 0.04 7 1 -0.23 -0.29 0.22 0.01 0.16 0.24 0.09 0.31 -0.14 8 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 9 1 -0.19 -0.34 -0.34 0.02 0.16 -0.32 0.10 0.02 0.04 10 1 -0.23 0.29 0.22 -0.01 0.16 -0.24 0.09 -0.31 -0.14 11 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 13 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 14 1 0.01 0.07 0.00 0.15 0.24 0.16 0.01 0.29 0.02 15 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 16 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 17 1 0.01 -0.08 0.00 -0.15 0.24 -0.16 0.01 -0.29 0.02 18 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 21 1 -0.08 -0.01 0.01 -0.14 0.20 0.13 0.07 0.01 0.20 22 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 23 1 -0.08 0.01 0.01 0.14 0.20 -0.13 0.07 -0.01 0.20 19 20 21 A A A Frequencies -- 949.9500 959.9528 966.0047 Red. masses -- 2.3502 2.4327 1.3985 Frc consts -- 1.2496 1.3208 0.7689 IR Inten -- 15.0786 0.2147 1.1997 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 -0.09 -0.04 -0.02 0.13 0.11 -0.05 0.02 -0.02 -0.02 3 1 -0.26 -0.05 -0.02 0.41 0.12 -0.24 0.09 -0.01 -0.06 4 1 0.26 -0.05 0.02 0.41 -0.12 -0.24 -0.09 -0.01 0.06 5 6 -0.06 0.01 -0.03 -0.01 -0.08 0.01 0.04 0.01 0.01 6 1 0.03 0.06 0.20 0.06 -0.36 -0.11 -0.03 0.02 -0.12 7 1 0.05 -0.01 -0.19 0.08 0.07 -0.04 -0.05 0.02 0.16 8 6 0.06 0.01 0.03 -0.01 0.08 0.01 -0.04 0.01 -0.01 9 1 -0.03 0.06 -0.20 0.06 0.36 -0.11 0.03 0.02 0.12 10 1 -0.05 -0.01 0.19 0.08 -0.07 -0.04 0.05 0.02 -0.16 11 6 0.01 0.00 -0.12 0.02 -0.01 -0.01 0.03 0.01 0.00 12 6 0.00 -0.16 0.00 -0.04 0.00 0.03 0.00 -0.03 0.00 13 6 -0.01 0.00 0.12 0.02 0.01 -0.01 -0.03 0.01 0.00 14 1 0.07 -0.19 -0.20 0.02 0.02 0.01 0.06 0.03 0.01 15 1 0.00 -0.07 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 16 1 0.00 -0.27 0.00 -0.04 0.00 0.02 0.00 -0.05 0.00 17 1 -0.07 -0.19 0.20 0.02 -0.02 0.01 -0.06 0.03 -0.01 18 8 0.01 0.07 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 19 8 -0.01 0.07 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 20 6 -0.08 0.02 0.07 -0.14 -0.04 0.06 0.09 0.00 0.07 21 1 -0.32 0.23 -0.10 -0.14 -0.05 0.10 -0.20 -0.07 -0.61 22 6 0.08 0.02 -0.07 -0.14 0.04 0.06 -0.09 0.00 -0.07 23 1 0.32 0.23 0.10 -0.14 0.05 0.10 0.20 -0.07 0.61 22 23 24 A A A Frequencies -- 985.3098 997.7278 1022.9875 Red. masses -- 2.5968 4.8946 4.5244 Frc consts -- 1.4853 2.8707 2.7897 IR Inten -- 35.9983 16.1529 10.7777 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 -0.04 0.08 0.04 -0.03 -0.01 0.01 0.04 0.24 0.01 3 1 -0.19 0.07 0.11 -0.29 -0.01 -0.03 0.11 0.25 0.14 4 1 0.19 0.07 -0.11 -0.29 0.01 -0.03 -0.11 0.25 -0.14 5 6 -0.06 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.07 0.12 6 1 0.03 -0.06 0.19 -0.01 0.06 0.01 -0.02 -0.14 0.04 7 1 0.08 -0.06 -0.20 0.00 -0.06 -0.04 0.01 -0.10 0.08 8 6 0.06 -0.03 -0.02 0.00 -0.01 0.00 0.01 -0.07 -0.12 9 1 -0.03 -0.06 -0.19 -0.01 -0.06 0.01 0.02 -0.14 -0.04 10 1 -0.08 -0.06 0.20 0.00 0.06 -0.04 -0.01 -0.10 -0.08 11 6 -0.09 -0.04 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 12 6 0.00 0.20 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 13 6 0.09 -0.04 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 14 1 -0.26 0.00 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 15 1 0.00 0.12 0.00 -0.21 0.00 0.20 0.00 -0.12 0.00 16 1 0.00 0.29 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 17 1 0.26 0.00 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 18 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 19 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 6 -0.04 -0.02 0.12 -0.02 0.01 -0.02 -0.09 -0.09 0.05 21 1 -0.31 0.10 -0.24 0.04 -0.04 0.02 -0.07 -0.13 0.05 22 6 0.04 -0.02 -0.12 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 23 1 0.31 0.10 0.24 0.04 0.04 0.02 0.07 -0.13 -0.05 25 26 27 A A A Frequencies -- 1025.7116 1048.5806 1062.9801 Red. masses -- 2.4574 2.1291 3.0574 Frc consts -- 1.5233 1.3792 2.0354 IR Inten -- 8.1083 0.9663 10.5797 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 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 3 1 0.05 -0.04 0.00 0.02 0.06 -0.54 -0.36 0.00 -0.01 4 1 0.05 0.04 0.00 -0.02 0.06 0.54 0.36 0.00 0.01 5 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 6 1 0.03 0.16 0.10 -0.02 0.11 0.14 -0.07 0.09 -0.29 7 1 0.01 0.36 0.15 0.01 0.12 0.09 -0.12 -0.06 0.33 8 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 9 1 0.03 -0.16 0.10 0.02 0.11 -0.14 0.07 0.09 0.29 10 1 0.01 -0.36 0.15 -0.01 0.12 -0.09 0.12 -0.06 -0.33 11 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.06 12 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.15 0.00 13 6 -0.04 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.06 14 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.06 -0.06 15 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.11 0.00 16 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 17 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.06 0.06 18 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.04 0.06 19 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.04 -0.06 20 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 21 1 0.05 -0.19 -0.06 0.11 -0.19 -0.04 -0.09 0.17 0.11 22 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 23 1 0.05 0.19 -0.06 -0.11 -0.19 0.04 0.09 0.17 -0.11 28 29 30 A A A Frequencies -- 1088.8238 1113.3154 1133.8507 Red. masses -- 2.7616 2.8937 2.0072 Frc consts -- 1.9290 2.1132 1.5204 IR Inten -- 24.2431 13.1204 117.2880 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 0.06 -0.03 0.16 0.09 -0.01 0.00 -0.02 -0.01 0.01 3 1 -0.26 -0.04 0.25 0.40 0.00 0.04 0.29 -0.01 0.16 4 1 -0.26 0.04 0.25 -0.40 0.00 -0.04 0.29 0.01 0.16 5 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 6 1 0.04 -0.34 -0.22 0.06 -0.09 0.26 -0.01 0.06 0.06 7 1 0.02 0.11 0.08 0.10 0.12 -0.26 -0.02 -0.15 -0.07 8 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 9 1 0.04 0.34 -0.22 -0.06 -0.09 -0.26 -0.01 -0.06 0.06 10 1 0.02 -0.11 0.08 -0.10 0.12 0.26 -0.02 0.15 -0.07 11 6 -0.11 -0.13 -0.06 0.16 0.04 -0.13 -0.07 0.04 0.02 12 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 0.18 13 6 -0.11 0.13 -0.06 -0.16 0.04 0.13 -0.07 -0.04 0.02 14 1 0.00 -0.18 -0.08 0.13 0.23 -0.05 -0.03 -0.28 -0.12 15 1 0.10 0.00 -0.03 0.00 -0.12 0.00 -0.39 0.00 0.20 16 1 -0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 -0.23 17 1 0.00 0.18 -0.08 -0.13 0.23 0.05 -0.03 0.28 -0.12 18 8 0.04 0.01 0.00 -0.07 -0.04 0.05 0.08 0.03 -0.08 19 8 0.04 -0.01 0.00 0.07 -0.04 -0.05 0.08 -0.03 -0.08 20 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 21 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 22 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 23 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 31 32 33 A A A Frequencies -- 1149.9417 1163.0644 1186.3636 Red. masses -- 1.3232 1.0847 2.0947 Frc consts -- 1.0310 0.8645 1.7370 IR Inten -- 29.3775 8.2487 119.3492 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 0.01 -0.02 0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 3 1 0.24 -0.02 0.03 -0.13 -0.02 -0.31 -0.01 -0.01 0.09 4 1 0.24 0.02 0.03 -0.13 0.02 -0.31 -0.01 0.01 0.09 5 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.11 0.08 0.01 0.02 -0.01 0.00 -0.04 -0.04 7 1 0.00 -0.07 -0.05 -0.02 0.33 0.25 0.01 -0.04 -0.04 8 6 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.11 0.08 0.01 -0.02 -0.01 0.00 0.04 -0.04 10 1 0.00 0.07 -0.05 -0.02 -0.33 0.25 0.01 0.04 -0.04 11 6 0.02 -0.04 -0.03 -0.02 -0.01 -0.01 0.05 -0.05 -0.04 12 6 -0.02 0.00 -0.10 0.01 0.00 0.03 0.21 0.00 0.03 13 6 0.02 0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 -0.04 14 1 -0.04 -0.23 -0.11 0.06 0.21 0.09 -0.07 -0.18 -0.09 15 1 0.31 0.00 -0.13 -0.09 0.00 0.04 -0.48 0.00 0.12 16 1 -0.12 0.00 0.29 0.04 0.00 -0.09 0.36 0.00 -0.61 17 1 -0.04 0.23 -0.11 0.06 -0.21 0.09 -0.07 0.18 -0.09 18 8 -0.02 -0.02 0.05 0.01 0.01 -0.01 -0.11 0.00 0.02 19 8 -0.02 0.02 0.05 0.01 -0.01 -0.01 -0.11 0.00 0.02 20 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 21 1 -0.21 0.40 0.14 -0.17 0.32 0.09 -0.06 0.11 0.05 22 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 23 1 -0.21 -0.40 0.14 -0.17 -0.32 0.09 -0.06 -0.11 0.05 34 35 36 A A A Frequencies -- 1201.8482 1212.7583 1260.5027 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5719 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 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 3 1 0.20 0.03 -0.31 0.00 0.00 0.04 0.34 0.01 0.06 4 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 6 1 -0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 0.14 7 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 -0.04 -0.40 -0.10 8 6 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.00 9 1 -0.02 -0.40 0.34 0.00 0.00 0.01 0.04 0.40 -0.14 10 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 0.04 -0.40 0.10 11 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 12 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 13 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 14 1 0.06 0.05 0.02 0.01 0.07 0.03 -0.05 0.14 0.03 15 1 -0.06 0.00 0.02 0.00 0.70 0.00 0.00 -0.02 0.00 16 1 0.04 0.00 -0.05 0.00 -0.70 0.00 0.00 0.04 0.00 17 1 0.06 -0.05 0.02 -0.01 0.07 -0.03 0.05 0.14 -0.03 18 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 20 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 21 1 0.14 -0.22 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 22 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 23 1 0.14 0.22 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1281.8621 1296.4183 1317.7385 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3725 0.5879 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 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 3 1 -0.27 -0.03 0.08 0.04 0.02 -0.52 -0.33 -0.02 0.13 4 1 -0.27 0.03 0.08 -0.04 0.02 0.52 0.33 -0.02 -0.13 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 6 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 7 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 8 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 9 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 10 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 11 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 14 1 -0.20 0.29 0.16 -0.11 -0.24 -0.05 0.34 -0.26 -0.09 15 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 17 1 -0.20 -0.29 0.16 0.11 -0.24 0.05 -0.34 -0.26 0.09 18 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 21 1 -0.08 0.15 0.07 -0.05 0.04 0.02 0.11 -0.13 -0.05 22 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 23 1 -0.08 -0.15 0.07 0.05 0.04 -0.02 -0.11 -0.13 0.05 40 41 42 A A A Frequencies -- 1329.5089 1338.0707 1364.3399 Red. masses -- 1.3075 1.3151 1.6683 Frc consts -- 1.3617 1.3872 1.8297 IR Inten -- 0.7092 0.0056 0.3358 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 0.05 0.01 0.01 0.04 -0.01 0.05 -0.08 -0.06 0.01 3 1 -0.34 0.00 -0.03 -0.13 0.00 -0.36 0.46 -0.05 -0.04 4 1 0.34 0.00 0.03 0.13 0.00 0.36 0.46 0.05 -0.04 5 6 0.00 -0.02 -0.03 0.00 0.07 0.05 0.01 0.06 0.02 6 1 0.01 0.16 0.13 0.00 -0.18 -0.17 0.01 -0.20 -0.21 7 1 -0.02 0.05 0.05 0.03 -0.36 -0.29 0.00 -0.11 -0.09 8 6 0.00 -0.02 0.03 0.00 0.07 -0.05 0.01 -0.06 0.02 9 1 -0.01 0.16 -0.13 0.00 -0.18 0.17 0.01 0.20 -0.21 10 1 0.02 0.05 -0.05 -0.03 -0.36 0.29 0.00 0.11 -0.09 11 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 -0.01 -0.12 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 -0.01 0.12 0.00 14 1 -0.12 0.43 0.17 0.07 0.14 0.07 0.01 0.33 0.19 15 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 16 1 0.00 -0.12 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 17 1 0.12 0.43 -0.17 -0.07 0.14 -0.07 0.01 -0.33 0.19 18 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 19 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 20 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 21 1 0.13 -0.22 -0.07 -0.06 0.14 0.04 0.03 -0.02 -0.03 22 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 23 1 -0.13 -0.22 0.07 0.06 0.14 -0.04 0.03 0.02 -0.03 43 44 45 A A A Frequencies -- 1369.8162 1386.2759 1386.8751 Red. masses -- 1.2566 1.4685 1.3196 Frc consts -- 1.3892 1.6628 1.4955 IR Inten -- 7.8228 0.1556 1.1446 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 -0.09 2 6 0.03 -0.02 0.02 0.07 0.00 -0.06 0.01 0.00 -0.08 3 1 -0.08 -0.03 -0.22 -0.12 -0.01 0.19 0.08 -0.01 0.42 4 1 -0.08 0.03 -0.22 0.12 -0.01 -0.17 0.08 0.01 0.43 5 6 -0.01 0.06 0.02 -0.01 0.00 0.02 0.00 -0.06 -0.01 6 1 0.01 -0.11 -0.08 -0.01 0.09 0.09 0.01 0.14 0.19 7 1 0.02 -0.19 -0.20 0.02 -0.10 -0.08 -0.03 0.11 0.15 8 6 -0.01 -0.06 0.02 0.01 0.00 -0.02 0.00 0.06 -0.01 9 1 0.01 0.11 -0.08 0.01 0.08 -0.09 0.01 -0.14 0.19 10 1 0.02 0.19 -0.20 -0.02 -0.10 0.08 -0.03 -0.10 0.15 11 6 -0.06 0.03 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.06 -0.03 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 14 1 0.57 -0.10 -0.06 -0.53 -0.14 -0.05 0.43 0.14 0.09 15 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 16 1 0.02 0.00 -0.02 0.00 -0.21 0.00 0.02 0.00 -0.04 17 1 0.57 0.10 -0.06 0.54 -0.15 0.05 0.41 -0.14 0.09 18 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 6 0.00 0.01 0.00 0.07 -0.02 -0.03 -0.01 0.01 0.01 21 1 -0.01 0.03 0.00 -0.08 0.22 0.04 -0.02 0.02 0.00 22 6 0.00 -0.01 0.00 -0.07 -0.02 0.03 -0.01 -0.01 0.01 23 1 -0.01 -0.03 0.00 0.08 0.22 -0.04 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1402.2021 1448.9981 1506.0258 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7688 8.2001 1.1078 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 0.02 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 3 1 -0.06 0.05 0.03 -0.05 0.00 -0.01 0.00 0.01 0.01 4 1 0.06 0.05 -0.02 0.05 0.00 0.01 0.00 0.01 -0.01 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 7 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 -0.24 0.28 8 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 9 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 10 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 -0.24 -0.28 11 6 -0.05 -0.03 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 13 6 0.05 -0.03 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 14 1 0.31 0.18 0.07 -0.18 0.08 0.02 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 0.01 0.00 16 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 -0.01 0.00 17 1 -0.31 0.18 -0.07 0.18 0.08 -0.02 -0.01 0.00 0.00 18 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.21 0.45 0.11 -0.01 0.02 0.00 -0.01 0.02 0.00 22 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.21 0.45 -0.11 0.01 0.02 0.00 0.01 0.02 0.00 49 50 51 A A A Frequencies -- 1524.1850 1575.1391 1685.8516 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5986 9.6989 IR Inten -- 6.5312 4.2169 1.1148 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 4 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 5 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 6 1 -0.29 0.26 -0.31 -0.05 0.05 -0.04 0.03 -0.01 0.06 7 1 0.32 0.24 -0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 8 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 9 1 -0.29 -0.26 -0.31 -0.05 -0.05 -0.04 0.03 0.01 0.06 10 1 0.32 -0.24 -0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 12 6 0.01 0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 14 1 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.03 0.00 15 1 -0.11 0.00 0.02 0.70 0.00 -0.07 0.00 0.00 0.00 16 1 -0.02 0.00 0.11 0.13 0.00 -0.67 0.00 0.00 0.00 17 1 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.03 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 52 53 54 A A A Frequencies -- 2968.1863 3054.1538 3062.8995 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0252 5.8671 IR Inten -- 102.9622 88.7578 18.3147 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 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 -0.16 0.19 7 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.39 -0.17 0.25 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 -0.16 -0.19 10 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.39 -0.17 -0.25 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 -0.07 -0.08 0.00 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.00 -0.01 0.01 0.00 0.03 -0.08 0.00 -0.05 0.12 15 1 0.14 0.00 0.97 0.01 0.00 0.18 0.00 0.00 0.00 16 1 -0.19 0.00 -0.07 0.94 0.00 0.23 0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.00 -0.03 -0.08 0.00 -0.05 -0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5497 3072.3915 3080.2256 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0201 5.9081 6.0778 IR Inten -- 1.7188 32.7510 74.2714 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 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.20 -0.01 4 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 0.21 -0.01 5 6 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 6 1 0.09 0.03 -0.04 0.40 0.16 -0.19 -0.06 -0.02 0.03 7 1 -0.09 0.04 -0.06 -0.38 0.16 -0.24 0.07 -0.03 0.05 8 6 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 9 1 -0.09 0.04 0.04 0.40 -0.16 -0.19 -0.06 0.02 0.03 10 1 0.09 0.04 0.06 -0.38 -0.16 -0.24 0.07 0.03 0.05 11 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 14 1 -0.01 -0.25 0.63 0.00 -0.02 0.05 -0.01 -0.25 0.61 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.00 0.01 0.11 0.00 0.03 17 1 0.01 -0.25 -0.63 0.00 0.02 0.05 -0.01 0.25 0.61 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4529 3097.1562 3099.4835 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1470 6.2643 IR Inten -- 74.8112 1.7208 0.1847 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 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 1 -0.02 0.69 0.01 -0.02 0.64 0.01 0.00 -0.02 0.00 4 1 0.02 0.69 -0.01 -0.02 -0.64 0.01 0.00 -0.02 0.00 5 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.07 0.00 0.00 6 1 0.07 0.03 -0.04 0.10 0.04 -0.05 0.42 0.18 -0.21 7 1 -0.04 0.02 -0.03 -0.09 0.04 -0.06 0.37 -0.17 0.26 8 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.00 0.00 9 1 -0.07 0.03 0.04 0.10 -0.04 -0.05 -0.42 0.18 0.21 10 1 0.04 0.02 0.03 -0.09 -0.04 -0.06 -0.38 -0.17 -0.26 11 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 14 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.04 0.10 0.00 0.08 0.21 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.03 0.02 0.03 0.03 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 -0.03 -0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1210 3181.3008 3203.8319 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7034 6.8553 29.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 4 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.18 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.18 0.26 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.04 -0.03 0.02 0.05 0.04 -0.02 21 1 0.00 0.00 0.00 0.52 0.39 -0.26 -0.52 -0.40 0.26 22 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.05 -0.04 -0.02 23 1 0.00 0.00 0.00 -0.52 0.39 0.26 -0.52 0.39 0.26 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.898401527.384501666.91673 X 0.99994 0.00000 -0.01127 Y 0.00000 1.00000 -0.00001 Z 0.01127 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): 2.01220 1.18159 1.08268 Zero-point vibrational energy 524069.8 (Joules/Mol) 125.25569 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.43 339.92 358.60 503.22 (Kelvin) 527.82 571.10 703.39 839.81 892.79 918.32 1032.00 1069.24 1140.13 1144.83 1191.92 1199.03 1247.96 1366.76 1381.16 1389.86 1417.64 1435.51 1471.85 1475.77 1508.67 1529.39 1566.57 1601.81 1631.36 1654.51 1673.39 1706.91 1729.19 1744.89 1813.58 1844.31 1865.25 1895.93 1912.86 1925.18 1962.98 1970.86 1994.54 1995.40 2017.45 2084.78 2166.83 2192.96 2266.27 2425.56 4270.55 4394.24 4406.82 4412.08 4420.48 4431.75 4450.78 4456.11 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= 0.166879 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= -500.434800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.841 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 17.659 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 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 0.174267D-76 -76.758785 -176.743634 Total V=0 0.113282D+16 15.054161 34.663487 Vib (Bot) 0.437005D-90 -90.359514 -208.060469 Vib (Bot) 1 0.187433D+01 0.272846 0.628251 Vib (Bot) 2 0.126802D+01 0.103127 0.237459 Vib (Bot) 3 0.831347D+00 -0.080218 -0.184709 Vib (Bot) 4 0.783345D+00 -0.106047 -0.244183 Vib (Bot) 5 0.527597D+00 -0.277698 -0.639423 Vib (Bot) 6 0.497340D+00 -0.303347 -0.698481 Vib (Bot) 7 0.450036D+00 -0.346753 -0.798429 Vib (Bot) 8 0.339485D+00 -0.469180 -1.080326 Vib (Bot) 9 0.260097D+00 -0.584864 -1.346700 Vib (Bot) 10 0.235547D+00 -0.627923 -1.445846 Vib (V=0) 0.284075D+02 1.453433 3.346652 Vib (V=0) 1 0.243987D+01 0.387368 0.891947 Vib (V=0) 2 0.186304D+01 0.270223 0.622211 Vib (V=0) 3 0.147012D+01 0.167353 0.385346 Vib (V=0) 4 0.142932D+01 0.155128 0.357196 Vib (V=0) 5 0.122688D+01 0.088803 0.204477 Vib (V=0) 6 0.120523D+01 0.081069 0.186669 Vib (V=0) 7 0.117271D+01 0.069189 0.159313 Vib (V=0) 8 0.110436D+01 0.043110 0.099265 Vib (V=0) 9 0.106360D+01 0.026780 0.061664 Vib (V=0) 10 0.105270D+01 0.022306 0.051363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540940D+06 5.733149 13.201064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073228 0.000029866 -0.000027837 2 6 -0.000073378 -0.000032258 -0.000024432 3 1 0.000001210 -0.000014639 0.000003862 4 1 0.000000553 0.000014801 0.000004768 5 6 -0.000003721 -0.000055418 0.000019644 6 1 -0.000047543 0.000009709 -0.000008812 7 1 0.000011623 0.000011487 0.000019212 8 6 -0.000001978 0.000055144 0.000024051 9 1 -0.000047666 -0.000009052 -0.000010696 10 1 0.000011222 -0.000010621 0.000018351 11 6 0.000043506 -0.000083980 -0.000023011 12 6 0.000233716 0.000007705 0.000214986 13 6 0.000042909 0.000086294 -0.000018058 14 1 0.000022139 0.000013262 0.000027371 15 1 -0.000063423 -0.000002147 -0.000113828 16 1 -0.000089908 0.000001595 -0.000031019 17 1 0.000020723 -0.000010933 0.000028833 18 8 -0.000066341 -0.000094585 -0.000082977 19 8 -0.000060057 0.000084281 -0.000090226 20 6 0.000068355 -0.000044817 0.000040073 21 1 0.000001945 -0.000009237 -0.000004498 22 6 0.000067246 0.000044263 0.000038610 23 1 0.000002095 0.000009280 -0.000004366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233716 RMS 0.000057999 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 0.000107113 RMS 0.000025002 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 0.00346 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 --- 0.17337 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 0.31837 Eigenvalues --- 0.33307 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= 72.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055769 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R2 2.93646 0.00003 0.00000 0.00012 0.00012 2.93658 R3 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R4 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R5 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R6 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R7 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R8 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R9 2.06750 -0.00004 0.00000 -0.00008 -0.00008 2.06741 R10 2.06670 0.00000 0.00000 0.00003 0.00003 2.06673 R11 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R12 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R13 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R14 2.93768 0.00007 0.00000 0.00039 0.00039 2.93807 R15 2.06780 -0.00003 0.00000 -0.00010 -0.00010 2.06769 R16 2.69891 -0.00004 0.00000 -0.00014 -0.00014 2.69876 R17 2.08451 -0.00011 0.00000 -0.00043 -0.00043 2.08407 R18 2.07336 -0.00008 0.00000 -0.00037 -0.00037 2.07299 R19 2.66983 0.00009 0.00000 0.00044 0.00044 2.67026 R20 2.66987 0.00009 0.00000 0.00039 0.00039 2.67026 R21 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R22 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R23 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R24 2.53085 0.00001 0.00000 0.00006 0.00006 2.53091 R25 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 A1 1.93314 0.00000 0.00000 -0.00013 -0.00013 1.93300 A2 1.91860 -0.00002 0.00000 -0.00004 -0.00004 1.91856 A3 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A4 1.89880 0.00004 0.00000 0.00031 0.00031 1.89911 A5 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A6 1.85673 0.00000 0.00000 -0.00010 -0.00010 1.85663 A7 1.93312 0.00000 0.00000 -0.00012 -0.00012 1.93300 A8 1.91862 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A9 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A10 1.89875 0.00004 0.00000 0.00035 0.00035 1.89911 A11 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A12 1.85677 0.00000 0.00000 -0.00014 -0.00014 1.85663 A13 1.90148 -0.00001 0.00000 -0.00004 -0.00004 1.90144 A14 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A15 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A16 1.86716 -0.00001 0.00000 -0.00034 -0.00034 1.86682 A17 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A18 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A19 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A20 1.90150 -0.00001 0.00000 -0.00007 -0.00007 1.90144 A21 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A22 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A23 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A24 1.86713 -0.00001 0.00000 -0.00031 -0.00031 1.86682 A25 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A26 1.90963 0.00001 0.00000 -0.00001 -0.00001 1.90962 A27 1.98722 0.00001 0.00000 0.00040 0.00040 1.98763 A28 1.95202 0.00000 0.00000 -0.00003 -0.00003 1.95199 A29 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A30 1.87195 -0.00002 0.00000 -0.00021 -0.00021 1.87174 A31 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 A32 1.92873 -0.00002 0.00000 -0.00018 -0.00018 1.92855 A33 1.92866 -0.00002 0.00000 -0.00011 -0.00011 1.92855 A34 1.90440 -0.00001 0.00000 -0.00016 -0.00016 1.90425 A35 1.90444 -0.00001 0.00000 -0.00020 -0.00020 1.90425 A36 1.88990 0.00000 0.00000 -0.00029 -0.00029 1.88961 A37 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A38 1.90969 0.00001 0.00000 -0.00007 -0.00007 1.90962 A39 1.98712 0.00002 0.00000 0.00050 0.00050 1.98763 A40 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A41 1.83125 0.00002 0.00000 -0.00003 -0.00003 1.83122 A42 1.87199 -0.00002 0.00000 -0.00025 -0.00025 1.87174 A43 1.90431 -0.00001 0.00000 -0.00030 -0.00030 1.90400 A44 1.90430 -0.00001 0.00000 -0.00030 -0.00030 1.90400 A45 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A46 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A47 2.16160 0.00000 0.00000 0.00003 0.00003 2.16162 A48 1.99681 0.00001 0.00000 0.00000 0.00000 1.99680 A49 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A50 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 D1 -3.11925 0.00001 0.00000 0.00004 0.00004 -3.11921 D2 1.03387 0.00000 0.00000 -0.00021 -0.00021 1.03366 D3 -0.99787 0.00001 0.00000 0.00018 0.00018 -0.99769 D4 1.05326 0.00000 0.00000 -0.00002 -0.00002 1.05324 D5 -1.07680 -0.00001 0.00000 -0.00027 -0.00027 -1.07707 D6 -3.10855 0.00001 0.00000 0.00012 0.00012 -3.10842 D7 -0.95606 0.00000 0.00000 -0.00004 -0.00004 -0.95610 D8 -3.08612 -0.00002 0.00000 -0.00029 -0.00029 -3.08641 D9 1.16532 0.00000 0.00000 0.00010 0.00010 1.16542 D10 3.11007 0.00000 0.00000 0.00004 0.00004 3.11011 D11 0.96474 0.00000 0.00000 0.00018 0.00018 0.96491 D12 -1.12939 0.00001 0.00000 0.00019 0.00019 -1.12921 D13 -1.05354 0.00001 0.00000 0.00004 0.00004 -1.05350 D14 3.08431 0.00001 0.00000 0.00018 0.00018 3.08448 D15 0.99018 0.00002 0.00000 0.00019 0.00019 0.99037 D16 0.97504 0.00000 0.00000 0.00008 0.00008 0.97513 D17 -1.17029 0.00001 0.00000 0.00022 0.00022 -1.17007 D18 3.01876 0.00002 0.00000 0.00023 0.00023 3.01899 D19 0.02401 0.00000 0.00000 -0.00033 -0.00033 0.02368 D20 -3.13277 0.00000 0.00000 -0.00015 -0.00015 -3.13292 D21 -2.11847 0.00001 0.00000 -0.00015 -0.00015 -2.11862 D22 1.00793 0.00001 0.00000 0.00003 0.00003 1.00797 D23 2.12793 -0.00002 0.00000 -0.00043 -0.00043 2.12750 D24 -1.02884 -0.00002 0.00000 -0.00025 -0.00025 -1.02909 D25 -1.03389 0.00000 0.00000 0.00024 0.00024 -1.03366 D26 0.99788 -0.00001 0.00000 -0.00018 -0.00018 0.99770 D27 3.11925 -0.00001 0.00000 -0.00003 -0.00003 3.11921 D28 1.07676 0.00001 0.00000 0.00031 0.00031 1.07707 D29 3.10853 -0.00001 0.00000 -0.00010 -0.00010 3.10843 D30 -1.05329 0.00000 0.00000 0.00004 0.00004 -1.05324 D31 3.08611 0.00002 0.00000 0.00031 0.00031 3.08641 D32 -1.16531 0.00000 0.00000 -0.00011 -0.00011 -1.16542 D33 0.95606 0.00000 0.00000 0.00004 0.00004 0.95610 D34 -3.10997 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00194,0.00000924,0.00000450,-0.00006725,-0.00004426,-0.00003861,-0.000 00210,-0.00000928,0.00000437|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 12 minutes 20.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:47:17 2018.