Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6152. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) 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=1,11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 2.02122 0.67118 0.659 C 0.79292 1.30239 0.02935 C -0.41779 0.77894 0.8505 C -0.41772 -0.77865 0.85075 C 0.79305 -1.30235 0.02984 C 2.02128 -0.67085 0.6593 H 2.80163 1.30862 1.0425 H 0.81844 2.40917 0.04023 H -0.4557 1.23122 1.85995 H -0.45584 -1.23057 1.86031 H 0.81851 -2.40912 0.04097 H 2.80164 -1.30809 1.04322 C 0.69369 0.77184 -1.42438 H -0.22498 1.16643 -1.8944 H 1.54036 1.15911 -2.01696 C 0.69387 -0.77226 -1.42411 H 1.54069 -1.15951 -2.01646 H -0.22468 -1.16726 -1.89405 O -1.67553 1.15775 0.25137 O -1.67527 -1.15779 0.2513 C -2.29472 -0.00013 -0.33657 H -2.11885 -0.00012 -1.42152 H -3.34969 -0.00013 -0.02725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,6) 1.342 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5537 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,13) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5576 estimate D2E/DX2 ! ! R8 R(3,9) 1.1068 estimate D2E/DX2 ! ! R9 R(3,19) 1.4437 estimate D2E/DX2 ! ! R10 R(4,5) 1.5537 estimate D2E/DX2 ! ! R11 R(4,10) 1.1068 estimate D2E/DX2 ! ! R12 R(4,20) 1.4438 estimate D2E/DX2 ! ! R13 R(5,6) 1.5177 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,16) 1.5507 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1036 estimate D2E/DX2 ! ! R21 R(16,18) 1.1048 estimate D2E/DX2 ! ! R22 R(19,21) 1.4387 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5828 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1738 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.2367 estimate D2E/DX2 ! ! A4 A(1,2,3) 105.7388 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.1426 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.3625 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.4605 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.2884 estimate D2E/DX2 ! ! A9 A(8,2,13) 110.6531 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.6911 estimate D2E/DX2 ! ! A11 A(2,3,9) 111.7796 estimate D2E/DX2 ! ! A12 A(2,3,19) 111.785 estimate D2E/DX2 ! ! A13 A(4,3,9) 114.1107 estimate D2E/DX2 ! ! A14 A(4,3,19) 105.2177 estimate D2E/DX2 ! ! A15 A(9,3,19) 103.9705 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.6946 estimate D2E/DX2 ! ! A17 A(3,4,10) 114.1092 estimate D2E/DX2 ! ! A18 A(3,4,20) 105.2188 estimate D2E/DX2 ! ! A19 A(5,4,10) 111.7864 estimate D2E/DX2 ! ! A20 A(5,4,20) 111.769 estimate D2E/DX2 ! ! A21 A(10,4,20) 103.9753 estimate D2E/DX2 ! ! A22 A(4,5,6) 105.7386 estimate D2E/DX2 ! ! A23 A(4,5,11) 110.4603 estimate D2E/DX2 ! ! A24 A(4,5,16) 109.2874 estimate D2E/DX2 ! ! A25 A(6,5,11) 113.1517 estimate D2E/DX2 ! ! A26 A(6,5,16) 107.3603 estimate D2E/DX2 ! ! A27 A(11,5,16) 110.6476 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.5793 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.2386 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.1755 estimate D2E/DX2 ! ! A31 A(2,13,14) 109.2595 estimate D2E/DX2 ! ! A32 A(2,13,15) 109.5252 estimate D2E/DX2 ! ! A33 A(2,13,16) 109.9964 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5089 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9363 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.543 estimate D2E/DX2 ! ! A37 A(5,16,13) 109.9986 estimate D2E/DX2 ! ! A38 A(5,16,17) 109.5249 estimate D2E/DX2 ! ! A39 A(5,16,18) 109.2549 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.5416 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9383 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.511 estimate D2E/DX2 ! ! A43 A(3,19,21) 109.4731 estimate D2E/DX2 ! ! A44 A(4,20,21) 109.475 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1779 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5438 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3391 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5411 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3514 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.549 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.0744 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9005 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -57.5211 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -121.8119 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7868 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 121.5926 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0034 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.0527 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.0372 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0121 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -55.9522 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 71.6529 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -172.2645 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -178.702 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -51.0968 estimate D2E/DX2 ! ! D16 D(8,2,3,19) 64.9857 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 59.3318 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -173.0631 estimate D2E/DX2 ! ! D19 D(13,2,3,19) -56.9805 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 176.7162 estimate D2E/DX2 ! ! D21 D(1,2,13,15) -66.9706 estimate D2E/DX2 ! ! D22 D(1,2,13,16) 54.7145 estimate D2E/DX2 ! ! D23 D(3,2,13,14) 62.4783 estimate D2E/DX2 ! ! D24 D(3,2,13,15) 178.7916 estimate D2E/DX2 ! ! D25 D(3,2,13,16) -59.5233 estimate D2E/DX2 ! ! D26 D(8,2,13,14) -59.3719 estimate D2E/DX2 ! ! D27 D(8,2,13,15) 56.9413 estimate D2E/DX2 ! ! D28 D(8,2,13,16) 178.6264 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0028 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 126.3065 estimate D2E/DX2 ! ! D31 D(2,3,4,20) -120.3686 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -126.2902 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0136 estimate D2E/DX2 ! ! D34 D(9,3,4,20) 113.3384 estimate D2E/DX2 ! ! D35 D(19,3,4,5) 120.3906 estimate D2E/DX2 ! ! D36 D(19,3,4,10) -113.3056 estimate D2E/DX2 ! ! D37 D(19,3,4,20) 0.0192 estimate D2E/DX2 ! ! D38 D(2,3,19,21) 107.7446 estimate D2E/DX2 ! ! D39 D(4,3,19,21) -11.2528 estimate D2E/DX2 ! ! D40 D(9,3,19,21) -131.5128 estimate D2E/DX2 ! ! D41 D(3,4,5,6) 55.9506 estimate D2E/DX2 ! ! D42 D(3,4,5,11) 178.7112 estimate D2E/DX2 ! ! D43 D(3,4,5,16) -59.3303 estimate D2E/DX2 ! ! D44 D(10,4,5,6) -71.6604 estimate D2E/DX2 ! ! D45 D(10,4,5,11) 51.1001 estimate D2E/DX2 ! ! D46 D(10,4,5,16) 173.0587 estimate D2E/DX2 ! ! D47 D(20,4,5,6) 172.2569 estimate D2E/DX2 ! ! D48 D(20,4,5,11) -64.9826 estimate D2E/DX2 ! ! D49 D(20,4,5,16) 56.976 estimate D2E/DX2 ! ! D50 D(3,4,20,21) 11.2218 estimate D2E/DX2 ! ! D51 D(5,4,20,21) -107.7719 estimate D2E/DX2 ! ! D52 D(10,4,20,21) 131.4828 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -59.0767 estimate D2E/DX2 ! ! D54 D(4,5,6,12) 121.8015 estimate D2E/DX2 ! ! D55 D(11,5,6,1) 179.8932 estimate D2E/DX2 ! ! D56 D(11,5,6,12) 0.7714 estimate D2E/DX2 ! ! D57 D(16,5,6,1) 57.5164 estimate D2E/DX2 ! ! D58 D(16,5,6,12) -121.6054 estimate D2E/DX2 ! ! D59 D(4,5,16,13) 59.5109 estimate D2E/DX2 ! ! D60 D(4,5,16,17) -178.8046 estimate D2E/DX2 ! ! D61 D(4,5,16,18) -62.4916 estimate D2E/DX2 ! ! D62 D(6,5,16,13) -54.725 estimate D2E/DX2 ! ! D63 D(6,5,16,17) 66.9594 estimate D2E/DX2 ! ! D64 D(6,5,16,18) -176.7275 estimate D2E/DX2 ! ! D65 D(11,5,16,13) -178.6434 estimate D2E/DX2 ! ! D66 D(11,5,16,17) -56.9589 estimate D2E/DX2 ! ! D67 D(11,5,16,18) 59.3541 estimate D2E/DX2 ! ! D68 D(2,13,16,5) 0.0066 estimate D2E/DX2 ! ! D69 D(2,13,16,17) -121.07 estimate D2E/DX2 ! ! D70 D(2,13,16,18) 121.004 estimate D2E/DX2 ! ! D71 D(14,13,16,5) -120.9938 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 117.9295 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 0.0036 estimate D2E/DX2 ! ! D74 D(15,13,16,5) 121.0832 estimate D2E/DX2 ! ! D75 D(15,13,16,17) 0.0066 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -117.9194 estimate D2E/DX2 ! ! D77 D(3,19,21,20) 18.4757 estimate D2E/DX2 ! ! D78 D(3,19,21,22) -100.2907 estimate D2E/DX2 ! ! D79 D(3,19,21,23) 133.5334 estimate D2E/DX2 ! ! D80 D(4,20,21,19) -18.4624 estimate D2E/DX2 ! ! D81 D(4,20,21,22) 100.3058 estimate D2E/DX2 ! ! D82 D(4,20,21,23) -133.5119 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 2.021217 0.671176 0.659004 2 6 0 0.792923 1.302385 0.029354 3 6 0 -0.417786 0.778936 0.850498 4 6 0 -0.417722 -0.778645 0.850746 5 6 0 0.793053 -1.302350 0.029838 6 6 0 2.021275 -0.670853 0.659296 7 1 0 2.801632 1.308624 1.042496 8 1 0 0.818444 2.409167 0.040231 9 1 0 -0.455699 1.231221 1.859950 10 1 0 -0.455836 -1.230570 1.860311 11 1 0 0.818510 -2.409116 0.040972 12 1 0 2.801642 -1.308093 1.043220 13 6 0 0.693692 0.771844 -1.424379 14 1 0 -0.224978 1.166434 -1.894398 15 1 0 1.540359 1.159109 -2.016959 16 6 0 0.693868 -0.772264 -1.424112 17 1 0 1.540690 -1.159510 -2.016460 18 1 0 -0.224675 -1.167264 -1.894048 19 8 0 -1.675525 1.157750 0.251372 20 8 0 -1.675269 -1.157793 0.251300 21 6 0 -2.294721 -0.000130 -0.336566 22 1 0 -2.118848 -0.000122 -1.421516 23 1 0 -3.349690 -0.000130 -0.027246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517758 0.000000 3 C 2.448881 1.553735 0.000000 4 C 2.843795 2.543822 1.557581 0.000000 5 C 2.408120 2.604735 2.543888 1.553748 0.000000 6 C 1.342029 2.408183 2.843847 2.448873 1.517740 7 H 1.078171 2.249757 3.268346 3.841575 3.446310 8 H 2.202307 1.107130 2.200557 3.513856 3.711618 9 H 2.809099 2.217026 1.106794 2.249332 3.365661 10 H 3.345978 3.365659 2.249285 1.106757 2.217094 11 H 3.364025 3.711607 3.513892 2.200554 1.107115 12 H 2.161988 3.446371 3.841555 3.268282 2.249757 13 C 2.472436 1.550697 2.531896 2.969083 2.535133 14 H 3.436646 2.180694 2.778810 3.369911 3.291499 15 H 2.762260 2.183251 3.493018 3.976519 3.287343 16 C 2.860900 2.535063 2.969149 2.531927 1.550742 17 H 3.277259 3.287163 3.976512 3.493037 2.183277 18 H 3.865484 3.291527 3.370092 2.778882 2.180678 19 O 3.750843 2.482629 1.443731 2.385570 3.492141 20 O 4.144316 3.491949 2.385628 1.443784 2.482450 21 C 4.479859 3.371052 2.353497 2.353491 3.371109 22 H 4.681810 3.504277 2.943228 2.943315 3.504482 23 H 5.456027 4.342924 3.158075 3.158068 4.342966 6 7 8 9 10 6 C 0.000000 7 H 2.161973 0.000000 8 H 3.364011 2.479670 0.000000 9 H 3.345871 3.359230 2.514433 0.000000 10 H 2.809235 4.210395 4.264290 2.461791 0.000000 11 H 2.202391 4.330983 4.818283 4.264310 2.514542 12 H 1.078167 2.616717 4.330945 4.210158 3.359287 13 C 2.861041 3.288923 2.200335 3.509835 4.015005 14 H 3.865570 4.219708 2.525055 3.761989 4.460579 15 H 3.277557 3.312617 2.513133 4.361178 4.972784 16 C 2.472424 3.854467 3.504472 4.015037 3.509886 17 H 2.762140 4.127817 4.181755 4.972697 4.361252 18 H 3.436609 4.889974 4.197665 4.460785 3.762001 19 O 4.144457 4.549019 2.798304 2.020123 3.127363 20 O 3.750734 5.172219 4.357334 3.127698 2.020205 21 C 4.479892 5.439436 3.954552 3.118158 3.117972 22 H 4.681910 5.656438 4.070511 3.879470 3.879433 23 H 5.456049 6.379338 4.814832 3.667822 3.667594 11 12 13 14 15 11 H 0.000000 12 H 2.479832 0.000000 13 C 3.504474 3.854690 0.000000 14 H 4.197509 4.890124 1.104796 0.000000 15 H 4.181911 4.128270 1.103617 1.769602 0.000000 16 C 2.200293 3.289005 1.544108 2.196360 2.190483 17 H 2.513182 3.312660 2.190455 2.922755 2.318619 18 H 2.524824 4.219712 2.196389 2.333698 2.922749 19 O 4.357409 5.172275 2.927500 2.590075 3.935383 20 O 2.798032 4.548897 3.484735 3.479856 4.566541 21 C 3.954486 5.439439 3.272597 2.841047 4.344582 22 H 4.070650 5.656583 2.916560 2.274030 3.884349 23 H 4.814744 6.379306 4.347052 3.822428 5.405125 16 17 18 19 20 16 C 0.000000 17 H 1.103605 0.000000 18 H 1.104801 1.769621 0.000000 19 O 3.485143 4.566924 3.480443 0.000000 20 O 2.927191 3.935115 2.589755 2.315543 0.000000 21 C 3.272707 4.344719 2.841310 1.438666 1.438572 22 H 2.916776 3.884631 2.274511 2.082248 2.082133 23 H 4.347158 5.405271 3.822678 2.054542 2.054619 21 22 23 21 C 0.000000 22 H 1.099112 0.000000 23 H 1.099381 1.859828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021217 0.671176 -0.659004 2 6 0 -0.792923 1.302385 -0.029354 3 6 0 0.417786 0.778936 -0.850498 4 6 0 0.417722 -0.778645 -0.850746 5 6 0 -0.793053 -1.302350 -0.029838 6 6 0 -2.021275 -0.670853 -0.659296 7 1 0 -2.801632 1.308624 -1.042496 8 1 0 -0.818444 2.409167 -0.040231 9 1 0 0.455699 1.231221 -1.859950 10 1 0 0.455836 -1.230570 -1.860311 11 1 0 -0.818510 -2.409116 -0.040972 12 1 0 -2.801642 -1.308093 -1.043220 13 6 0 -0.693692 0.771844 1.424379 14 1 0 0.224978 1.166434 1.894398 15 1 0 -1.540359 1.159109 2.016959 16 6 0 -0.693868 -0.772264 1.424112 17 1 0 -1.540690 -1.159510 2.016460 18 1 0 0.224675 -1.167264 1.894048 19 8 0 1.675525 1.157750 -0.251372 20 8 0 1.675269 -1.157793 -0.251300 21 6 0 2.294721 -0.000130 0.336566 22 1 0 2.118848 -0.000122 1.421516 23 1 0 3.349690 -0.000130 0.027246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948856 1.1848429 1.0821238 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1327962059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580173586 A.U. after 12 cycles NFock= 12 Conv=0.78D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14763 -10.27743 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98005 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50802 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43074 -0.42885 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30264 -0.30190 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12295 Alpha virt. eigenvalues -- 0.13059 0.13838 0.14129 0.15496 0.17106 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21295 0.22474 0.22574 0.24149 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27978 0.31423 0.34450 0.39523 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49995 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54807 0.55664 0.56265 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60436 0.62277 0.63956 0.64068 0.66156 Alpha virt. eigenvalues -- 0.67637 0.67881 0.71031 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79117 0.80530 0.80979 0.82928 0.83012 Alpha virt. eigenvalues -- 0.83964 0.84420 0.85292 0.85983 0.86572 Alpha virt. eigenvalues -- 0.88000 0.89807 0.91347 0.91365 0.93355 Alpha virt. eigenvalues -- 0.93760 0.94214 0.96163 1.03113 1.03660 Alpha virt. eigenvalues -- 1.07405 1.10334 1.11332 1.16170 1.17369 Alpha virt. eigenvalues -- 1.20409 1.22200 1.25958 1.30556 1.33187 Alpha virt. eigenvalues -- 1.37714 1.39370 1.49000 1.49425 1.53745 Alpha virt. eigenvalues -- 1.58193 1.58975 1.63598 1.64054 1.67746 Alpha virt. eigenvalues -- 1.69808 1.71823 1.73121 1.76148 1.77607 Alpha virt. eigenvalues -- 1.79273 1.82332 1.82693 1.86579 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93221 1.96639 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04855 2.05067 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11853 2.12476 2.18819 2.19882 2.20268 Alpha virt. eigenvalues -- 2.23604 2.25153 2.30639 2.35093 2.37163 Alpha virt. eigenvalues -- 2.38496 2.40626 2.42825 2.43777 2.44725 Alpha virt. eigenvalues -- 2.47305 2.53456 2.57484 2.60866 2.66171 Alpha virt. eigenvalues -- 2.66687 2.69717 2.69734 2.73108 2.77436 Alpha virt. eigenvalues -- 2.78650 2.82346 2.87194 2.89517 2.91330 Alpha virt. eigenvalues -- 2.99833 3.15195 3.99737 4.17101 4.18456 Alpha virt. eigenvalues -- 4.26443 4.28148 4.41676 4.42833 4.55716 Alpha virt. eigenvalues -- 4.56499 4.70944 5.02844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984030 0.342998 -0.036257 -0.016831 -0.049411 0.652721 2 C 0.342998 5.068241 0.344428 -0.046623 0.008566 -0.049404 3 C -0.036257 0.344428 4.900995 0.326148 -0.046611 -0.016830 4 C -0.016831 -0.046623 0.326148 4.901077 0.344458 -0.036268 5 C -0.049411 0.008566 -0.046611 0.344458 5.068151 0.343023 6 C 0.652721 -0.049404 -0.016830 -0.036268 0.343023 4.983957 7 H 0.367390 -0.044066 0.002529 -0.000007 0.005331 -0.047090 8 H -0.033901 0.369552 -0.035571 0.005107 -0.000038 0.006466 9 H 0.001916 -0.057208 0.374898 -0.034078 0.003151 0.001162 10 H 0.001162 0.003153 -0.034085 0.374887 -0.057190 0.001915 11 H 0.006466 -0.000038 0.005106 -0.035566 0.369554 -0.033895 12 H -0.047093 0.005331 -0.000007 0.002530 -0.044069 0.367388 13 C -0.027290 0.345113 -0.025011 -0.024029 -0.039872 -0.034152 14 H 0.005233 -0.033163 -0.010013 0.002703 0.001513 0.000925 15 H -0.004727 -0.030133 0.004390 0.000180 0.001720 0.002034 16 C -0.034166 -0.039869 -0.024029 -0.025014 0.345126 -0.027285 17 H 0.002036 0.001718 0.000180 0.004390 -0.030136 -0.004725 18 H 0.000926 0.001513 0.002703 -0.010014 -0.033159 0.005232 19 O 0.002647 -0.046716 0.219261 -0.031251 -0.001100 0.000858 20 O 0.000858 -0.001105 -0.031237 0.219241 -0.046736 0.002648 21 C -0.000136 0.000729 -0.053685 -0.053695 0.000736 -0.000136 22 H -0.000114 0.002595 0.002393 0.002402 0.002593 -0.000114 23 H 0.000015 -0.000398 0.002740 0.002736 -0.000398 0.000015 7 8 9 10 11 12 1 C 0.367390 -0.033901 0.001916 0.001162 0.006466 -0.047093 2 C -0.044066 0.369552 -0.057208 0.003153 -0.000038 0.005331 3 C 0.002529 -0.035571 0.374898 -0.034085 0.005106 -0.000007 4 C -0.000007 0.005107 -0.034078 0.374887 -0.035566 0.002530 5 C 0.005331 -0.000038 0.003151 -0.057190 0.369554 -0.044069 6 C -0.047090 0.006466 0.001162 0.001915 -0.033895 0.367388 7 H 0.592859 -0.006161 0.000257 0.000006 -0.000115 -0.006086 8 H -0.006161 0.608537 -0.004830 -0.000130 0.000001 -0.000115 9 H 0.000257 -0.004830 0.607879 -0.005356 -0.000130 0.000006 10 H 0.000006 -0.000130 -0.005356 0.607860 -0.004830 0.000256 11 H -0.000115 0.000001 -0.000130 -0.004830 0.608518 -0.006160 12 H -0.006086 -0.000115 0.000006 0.000256 -0.006160 0.592863 13 C 0.003723 -0.040297 0.005566 0.000035 0.005118 -0.000178 14 H -0.000204 -0.001191 0.000240 -0.000033 -0.000133 0.000021 15 H 0.000542 -0.002432 -0.000132 0.000008 -0.000147 -0.000009 16 C -0.000178 0.005118 0.000035 0.005564 -0.040300 0.003723 17 H -0.000009 -0.000147 0.000008 -0.000132 -0.002430 0.000542 18 H 0.000021 -0.000133 -0.000033 0.000240 -0.001192 -0.000204 19 O -0.000059 0.000922 -0.044324 0.002536 -0.000068 0.000003 20 O 0.000003 -0.000068 0.002536 -0.044315 0.000921 -0.000059 21 C 0.000001 -0.000361 0.005785 0.005782 -0.000361 0.000001 22 H 0.000001 0.000075 -0.000563 -0.000563 0.000075 0.000001 23 H 0.000000 -0.000002 0.000197 0.000197 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.027290 0.005233 -0.004727 -0.034166 0.002036 0.000926 2 C 0.345113 -0.033163 -0.030133 -0.039869 0.001718 0.001513 3 C -0.025011 -0.010013 0.004390 -0.024029 0.000180 0.002703 4 C -0.024029 0.002703 0.000180 -0.025014 0.004390 -0.010014 5 C -0.039872 0.001513 0.001720 0.345126 -0.030136 -0.033159 6 C -0.034152 0.000925 0.002034 -0.027285 -0.004725 0.005232 7 H 0.003723 -0.000204 0.000542 -0.000178 -0.000009 0.000021 8 H -0.040297 -0.001191 -0.002432 0.005118 -0.000147 -0.000133 9 H 0.005566 0.000240 -0.000132 0.000035 0.000008 -0.000033 10 H 0.000035 -0.000033 0.000008 0.005564 -0.000132 0.000240 11 H 0.005118 -0.000133 -0.000147 -0.040300 -0.002430 -0.001192 12 H -0.000178 0.000021 -0.000009 0.003723 0.000542 -0.000204 13 C 5.092609 0.360276 0.368145 0.356047 -0.031221 -0.034266 14 H 0.360276 0.592732 -0.035503 -0.034275 0.004335 -0.010889 15 H 0.368145 -0.035503 0.593581 -0.031219 -0.011334 0.004334 16 C 0.356047 -0.034275 -0.031219 5.092627 0.368142 0.360271 17 H -0.031221 0.004335 -0.011334 0.368142 0.593579 -0.035499 18 H -0.034266 -0.010889 0.004334 0.360271 -0.035499 0.592711 19 O -0.002133 0.010283 0.000184 0.000939 -0.000018 -0.000405 20 O 0.000942 -0.000406 -0.000018 -0.002137 0.000184 0.010289 21 C 0.000534 -0.000875 0.000028 0.000532 0.000028 -0.000876 22 H -0.000999 0.000132 0.000003 -0.000998 0.000003 0.000132 23 H 0.000144 0.000142 -0.000002 0.000144 -0.000002 0.000142 19 20 21 22 23 1 C 0.002647 0.000858 -0.000136 -0.000114 0.000015 2 C -0.046716 -0.001105 0.000729 0.002595 -0.000398 3 C 0.219261 -0.031237 -0.053685 0.002393 0.002740 4 C -0.031251 0.219241 -0.053695 0.002402 0.002736 5 C -0.001100 -0.046736 0.000736 0.002593 -0.000398 6 C 0.000858 0.002648 -0.000136 -0.000114 0.000015 7 H -0.000059 0.000003 0.000001 0.000001 0.000000 8 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 9 H -0.044324 0.002536 0.005785 -0.000563 0.000197 10 H 0.002536 -0.044315 0.005782 -0.000563 0.000197 11 H -0.000068 0.000921 -0.000361 0.000075 -0.000002 12 H 0.000003 -0.000059 0.000001 0.000001 0.000000 13 C -0.002133 0.000942 0.000534 -0.000999 0.000144 14 H 0.010283 -0.000406 -0.000875 0.000132 0.000142 15 H 0.000184 -0.000018 0.000028 0.000003 -0.000002 16 C 0.000939 -0.002137 0.000532 -0.000998 0.000144 17 H -0.000018 0.000184 0.000028 0.000003 -0.000002 18 H -0.000405 0.010289 -0.000876 0.000132 0.000142 19 O 8.286394 -0.046042 0.254722 -0.052584 -0.034348 20 O -0.046042 8.286394 0.254741 -0.052605 -0.034345 21 C 0.254722 0.254741 4.661026 0.347656 0.371799 22 H -0.052584 -0.052605 0.347656 0.684189 -0.062488 23 H -0.034348 -0.034345 0.371799 -0.062488 0.604517 Mulliken charges: 1 1 C -0.118471 2 C -0.145213 3 C 0.127564 4 C 0.127519 5 C -0.145203 6 C -0.118443 7 H 0.131315 8 H 0.129602 9 H 0.143021 10 H 0.143033 11 H 0.129611 12 H 0.131316 13 C -0.278803 14 H 0.148152 15 H 0.140509 16 C -0.278798 17 H 0.140511 18 H 0.148157 19 O -0.519698 20 O -0.519682 21 C 0.206027 22 H 0.128777 23 H 0.149197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012844 2 C -0.015612 3 C 0.270585 4 C 0.270552 5 C -0.015592 6 C 0.012873 13 C 0.009858 16 C 0.009870 19 O -0.519698 20 O -0.519682 21 C 0.484001 Electronic spatial extent (au): = 1324.6871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3625 Y= -0.0001 Z= 0.1187 Tot= 1.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5405 YY= -66.7330 ZZ= -63.3270 XY= -0.0010 XZ= 2.0292 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3264 YY= -1.8662 ZZ= 1.5398 XY= -0.0010 XZ= 2.0292 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3004 YYY= 0.0013 ZZZ= -2.6975 XYY= -9.5760 XXY= -0.0029 XXZ= 1.7903 XZZ= 6.5540 YZZ= -0.0017 YYZ= -2.7105 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7847 YYYY= -450.9234 ZZZZ= -383.5144 XXXY= -0.0108 XXXZ= 15.5597 YYYX= -0.0025 YYYZ= -0.0008 ZZZX= -8.5327 ZZZY= 0.0036 XXYY= -233.9829 XXZZ= -209.4111 YYZZ= -136.5687 XXYZ= 0.0034 YYXZ= 4.0911 ZZXY= 0.0023 N-N= 6.751327962059D+02 E-N=-2.515430364492D+03 KE= 4.958036854773D+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 -0.004555101 -0.001267690 -0.002549048 2 6 0.002722292 0.001831558 0.004835734 3 6 -0.012762340 0.007420342 -0.002777024 4 6 -0.012770789 -0.007430872 -0.002829423 5 6 0.002713940 -0.001803718 0.004830936 6 6 -0.004562640 0.001267502 -0.002546363 7 1 0.006961507 -0.000395672 0.003542657 8 1 -0.000217163 -0.008641420 0.001012371 9 1 0.006806231 -0.006250902 -0.006244252 10 1 0.006806043 0.006232150 -0.006229740 11 1 -0.000207571 0.008634768 0.001020451 12 1 0.006969353 0.000397873 0.003534506 13 6 -0.003382900 0.007572767 -0.007608932 14 1 0.005277433 -0.001215053 0.002947476 15 1 -0.003996359 -0.000782022 0.004263854 16 6 -0.003393738 -0.007583493 -0.007590634 17 1 -0.003992880 0.000775600 0.004261628 18 1 0.005280589 0.001224704 0.002943986 19 8 -0.003200253 -0.013098113 -0.004465826 20 8 -0.003196473 0.013082571 -0.004421107 21 6 0.018896162 0.000033943 0.023584970 22 1 -0.007535512 0.000003191 0.000016840 23 1 0.001340168 -0.000008010 -0.009533061 ------------------------------------------------------------------- Cartesian Forces: Max 0.023584970 RMS 0.006554438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013113905 RMS 0.003038905 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 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06856 0.07170 Eigenvalues --- 0.07701 0.07765 0.07851 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20781 0.23746 0.24150 Eigenvalues --- 0.25432 0.25785 0.27146 0.27713 0.27807 Eigenvalues --- 0.29934 0.32906 0.32907 0.32942 0.32946 Eigenvalues --- 0.33157 0.33157 0.33285 0.33287 0.33751 Eigenvalues --- 0.33780 0.36138 0.36216 0.36217 0.36258 Eigenvalues --- 0.39154 0.39353 0.50945 RFO step: Lambda=-7.82544280D-03 EMin= 3.62591708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380272 RMS(Int)= 0.00060586 Iteration 2 RMS(Cart)= 0.00054614 RMS(Int)= 0.00029627 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86815 0.00118 0.00000 0.00195 0.00190 2.87005 R2 2.53607 -0.00449 0.00000 -0.01017 -0.01028 2.52579 R3 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R4 2.93613 -0.00191 0.00000 -0.00692 -0.00681 2.92933 R5 2.09217 -0.00863 0.00000 -0.02563 -0.02563 2.06654 R6 2.93039 -0.00016 0.00000 0.00125 0.00117 2.93156 R7 2.94340 -0.00465 0.00000 -0.01549 -0.01531 2.92809 R8 2.09154 -0.00848 0.00000 -0.02515 -0.02515 2.06639 R9 2.72826 -0.00481 0.00000 -0.01176 -0.01180 2.71646 R10 2.93616 -0.00191 0.00000 -0.00695 -0.00684 2.92932 R11 2.09147 -0.00846 0.00000 -0.02509 -0.02509 2.06638 R12 2.72836 -0.00482 0.00000 -0.01179 -0.01184 2.71652 R13 2.86811 0.00118 0.00000 0.00198 0.00193 2.87005 R14 2.09214 -0.00863 0.00000 -0.02561 -0.02561 2.06654 R15 2.93048 -0.00017 0.00000 0.00119 0.00112 2.93159 R16 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R17 2.08776 -0.00608 0.00000 -0.01790 -0.01790 2.06986 R18 2.08553 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R19 2.91794 0.00363 0.00000 0.01770 0.01746 2.93540 R20 2.08551 -0.00562 0.00000 -0.01651 -0.01651 2.06900 R21 2.08777 -0.00608 0.00000 -0.01791 -0.01791 2.06986 R22 2.71869 -0.01311 0.00000 -0.03328 -0.03314 2.68555 R23 2.71851 -0.01308 0.00000 -0.03318 -0.03304 2.68546 R24 2.07702 -0.00122 0.00000 -0.00354 -0.00354 2.07348 R25 2.07753 -0.00397 0.00000 -0.01149 -0.01149 2.06604 A1 1.99985 -0.00018 0.00000 -0.00585 -0.00590 1.99394 A2 2.07998 0.00512 0.00000 0.03292 0.03295 2.11292 A3 2.20325 -0.00493 0.00000 -0.02700 -0.02698 2.17626 A4 1.84549 0.00090 0.00000 0.01525 0.01526 1.86076 A5 1.97471 -0.00102 0.00000 -0.01279 -0.01276 1.96195 A6 1.87383 0.00150 0.00000 0.01251 0.01254 1.88637 A7 1.92790 -0.00021 0.00000 -0.01011 -0.01015 1.91775 A8 1.90744 -0.00101 0.00000 -0.00728 -0.00730 1.90014 A9 1.93126 -0.00011 0.00000 0.00330 0.00319 1.93445 A10 1.91447 0.00027 0.00000 -0.00338 -0.00352 1.91095 A11 1.95092 -0.00290 0.00000 -0.03690 -0.03830 1.91262 A12 1.95102 0.00335 0.00000 0.03589 0.03579 1.98681 A13 1.99161 -0.00099 0.00000 -0.03053 -0.03166 1.95995 A14 1.83640 -0.00156 0.00000 -0.00048 -0.00065 1.83575 A15 1.81463 0.00220 0.00000 0.04215 0.04283 1.85745 A16 1.91453 0.00027 0.00000 -0.00342 -0.00356 1.91097 A17 1.99158 -0.00099 0.00000 -0.03050 -0.03163 1.95995 A18 1.83641 -0.00157 0.00000 -0.00051 -0.00067 1.83574 A19 1.95104 -0.00290 0.00000 -0.03694 -0.03835 1.91269 A20 1.95074 0.00336 0.00000 0.03604 0.03595 1.98668 A21 1.81471 0.00220 0.00000 0.04209 0.04277 1.85748 A22 1.84549 0.00091 0.00000 0.01529 0.01531 1.86080 A23 1.92790 -0.00021 0.00000 -0.01011 -0.01015 1.91775 A24 1.90742 -0.00101 0.00000 -0.00729 -0.00732 1.90011 A25 1.97487 -0.00102 0.00000 -0.01288 -0.01285 1.96202 A26 1.87379 0.00150 0.00000 0.01252 0.01255 1.88634 A27 1.93117 -0.00011 0.00000 0.00335 0.00324 1.93440 A28 1.99979 -0.00018 0.00000 -0.00581 -0.00587 1.99392 A29 2.20328 -0.00493 0.00000 -0.02703 -0.02701 2.17627 A30 2.08001 0.00512 0.00000 0.03292 0.03294 2.11295 A31 1.90694 0.00013 0.00000 -0.00071 -0.00065 1.90629 A32 1.91157 -0.00081 0.00000 -0.01309 -0.01306 1.89852 A33 1.91980 -0.00145 0.00000 -0.01043 -0.01044 1.90936 A34 1.85893 -0.00023 0.00000 0.00189 0.00176 1.86069 A35 1.93620 0.00126 0.00000 0.01245 0.01236 1.94856 A36 1.92934 0.00113 0.00000 0.00993 0.00986 1.93920 A37 1.91984 -0.00144 0.00000 -0.01045 -0.01046 1.90938 A38 1.91157 -0.00082 0.00000 -0.01313 -0.01310 1.89847 A39 1.90686 0.00013 0.00000 -0.00063 -0.00057 1.90629 A40 1.92931 0.00113 0.00000 0.00995 0.00987 1.93919 A41 1.93624 0.00125 0.00000 0.01243 0.01233 1.94857 A42 1.85897 -0.00023 0.00000 0.00188 0.00175 1.86072 A43 1.91067 -0.00020 0.00000 -0.00801 -0.00775 1.90292 A44 1.91070 -0.00020 0.00000 -0.00801 -0.00775 1.90295 A45 1.87061 0.00351 0.00000 0.01811 0.01785 1.88846 A46 1.91190 0.00109 0.00000 0.00983 0.00967 1.92158 A47 1.87342 0.00158 0.00000 0.02221 0.02152 1.89494 A48 1.91185 0.00110 0.00000 0.00987 0.00972 1.92157 A49 1.87364 0.00157 0.00000 0.02211 0.02141 1.89505 A50 2.01671 -0.00805 0.00000 -0.07564 -0.07557 1.94114 D1 1.03104 -0.00087 0.00000 -0.00292 -0.00268 1.02836 D2 -3.13986 -0.00112 0.00000 -0.01271 -0.01260 3.13073 D3 -1.00393 -0.00086 0.00000 -0.00793 -0.00802 -1.01195 D4 -2.12602 -0.00019 0.00000 0.00174 0.00196 -2.12406 D5 -0.01373 -0.00044 0.00000 -0.00806 -0.00796 -0.02169 D6 2.12219 -0.00018 0.00000 -0.00328 -0.00338 2.11881 D7 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D8 3.12506 0.00084 0.00000 0.00556 0.00535 3.13041 D9 -3.12479 -0.00085 0.00000 -0.00573 -0.00552 -3.13030 D10 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00010 D11 -0.97655 0.00051 0.00000 0.00042 0.00028 -0.97627 D12 1.25058 -0.00279 0.00000 -0.07048 -0.06998 1.18060 D13 -3.00658 0.00026 0.00000 -0.01831 -0.01852 -3.02511 D14 -3.11894 0.00130 0.00000 0.01221 0.01214 -3.10680 D15 -0.89181 -0.00200 0.00000 -0.05868 -0.05812 -0.94993 D16 1.13422 0.00105 0.00000 -0.00651 -0.00666 1.12755 D17 1.03554 0.00224 0.00000 0.01942 0.01933 1.05487 D18 -3.02052 -0.00106 0.00000 -0.05148 -0.05092 -3.07144 D19 -0.99450 0.00199 0.00000 0.00069 0.00053 -0.99396 D20 3.08428 0.00086 0.00000 0.01395 0.01398 3.09826 D21 -1.16886 0.00020 0.00000 0.00842 0.00842 -1.16043 D22 0.95495 0.00014 0.00000 0.00561 0.00575 0.96070 D23 1.09045 -0.00048 0.00000 -0.00684 -0.00686 1.08360 D24 3.12050 -0.00114 0.00000 -0.01236 -0.01242 3.10809 D25 -1.03888 -0.00120 0.00000 -0.01517 -0.01509 -1.05397 D26 -1.03624 0.00053 0.00000 0.00847 0.00852 -1.02771 D27 0.99381 -0.00014 0.00000 0.00294 0.00296 0.99678 D28 3.11762 -0.00019 0.00000 0.00014 0.00029 3.11791 D29 0.00005 0.00000 0.00000 0.00005 0.00005 0.00009 D30 2.20447 -0.00443 0.00000 -0.07585 -0.07552 2.12894 D31 -2.10083 -0.00322 0.00000 -0.04057 -0.04041 -2.14124 D32 -2.20418 0.00443 0.00000 0.07587 0.07554 -2.12864 D33 0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00021 D34 1.97813 0.00121 0.00000 0.03525 0.03508 2.01321 D35 2.10121 0.00322 0.00000 0.04052 0.04036 2.14157 D36 -1.97756 -0.00121 0.00000 -0.03538 -0.03521 -2.01277 D37 0.00034 -0.00001 0.00000 -0.00010 -0.00010 0.00023 D38 1.88050 0.00144 0.00000 0.01814 0.01821 1.89870 D39 -0.19640 0.00028 0.00000 0.00338 0.00324 -0.19316 D40 -2.29533 0.00108 0.00000 0.01866 0.01949 -2.27584 D41 0.97652 -0.00051 0.00000 -0.00052 -0.00038 0.97615 D42 3.11910 -0.00130 0.00000 -0.01239 -0.01231 3.10679 D43 -1.03551 -0.00224 0.00000 -0.01954 -0.01946 -1.05497 D44 -1.25071 0.00279 0.00000 0.07041 0.06992 -1.18080 D45 0.89187 0.00200 0.00000 0.05854 0.05798 0.94985 D46 3.02044 0.00106 0.00000 0.05139 0.05083 3.07128 D47 3.00645 -0.00026 0.00000 0.01824 0.01846 3.02491 D48 -1.13416 -0.00106 0.00000 0.00637 0.00652 -1.12764 D49 0.99442 -0.00200 0.00000 -0.00078 -0.00063 0.99379 D50 0.19586 -0.00027 0.00000 -0.00322 -0.00308 0.19278 D51 -1.88097 -0.00143 0.00000 -0.01799 -0.01806 -1.89903 D52 2.29481 -0.00107 0.00000 -0.01849 -0.01933 2.27548 D53 -1.03108 0.00087 0.00000 0.00298 0.00275 -1.02834 D54 2.12584 0.00019 0.00000 -0.00162 -0.00184 2.12400 D55 3.13973 0.00112 0.00000 0.01280 0.01269 -3.13077 D56 0.01346 0.00044 0.00000 0.00820 0.00810 0.02157 D57 1.00385 0.00086 0.00000 0.00801 0.00810 1.01195 D58 -2.12241 0.00018 0.00000 0.00341 0.00352 -2.11890 D59 1.03866 0.00120 0.00000 0.01530 0.01522 1.05388 D60 -3.12073 0.00115 0.00000 0.01248 0.01253 -3.10820 D61 -1.09068 0.00048 0.00000 0.00696 0.00698 -1.08370 D62 -0.95513 -0.00014 0.00000 -0.00553 -0.00567 -0.96080 D63 1.16866 -0.00020 0.00000 -0.00836 -0.00836 1.16030 D64 -3.08448 -0.00086 0.00000 -0.01387 -0.01391 -3.09839 D65 -3.11791 0.00020 0.00000 0.00002 -0.00014 -3.11805 D66 -0.99412 0.00015 0.00000 -0.00281 -0.00283 -0.99695 D67 1.03592 -0.00052 0.00000 -0.00832 -0.00838 1.02755 D68 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00006 D69 -2.11307 0.00123 0.00000 0.01675 0.01679 -2.09628 D70 2.11192 0.00003 0.00000 0.00034 0.00026 2.11218 D71 -2.11174 -0.00002 0.00000 -0.00038 -0.00030 -2.11204 D72 2.05826 0.00121 0.00000 0.01643 0.01654 2.07480 D73 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D74 2.11330 -0.00123 0.00000 -0.01681 -0.01684 2.09646 D75 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D76 -2.05808 -0.00121 0.00000 -0.01641 -0.01653 -2.07461 D77 0.32246 0.00048 0.00000 -0.00143 -0.00125 0.32121 D78 -1.75040 -0.00345 0.00000 -0.02901 -0.02913 -1.77953 D79 2.33060 0.00479 0.00000 0.04379 0.04423 2.37482 D80 -0.32223 -0.00048 0.00000 0.00136 0.00118 -0.32105 D81 1.75067 0.00345 0.00000 0.02891 0.02903 1.77970 D82 -2.33022 -0.00480 0.00000 -0.04393 -0.04437 -2.37459 Item Value Threshold Converged? Maximum Force 0.013114 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133184 0.001800 NO RMS Displacement 0.023843 0.001200 NO Predicted change in Energy=-4.215244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021929 0.668489 0.665240 2 6 0 0.793764 1.291952 0.025276 3 6 0 -0.431661 0.774850 0.821424 4 6 0 -0.431616 -0.774629 0.821636 5 6 0 0.793901 -1.291908 0.025753 6 6 0 2.022004 -0.668100 0.665495 7 1 0 2.819035 1.287186 1.069058 8 1 0 0.819631 2.384912 0.050960 9 1 0 -0.413291 1.189860 1.832926 10 1 0 -0.413430 -1.189366 1.833251 11 1 0 0.819812 -2.384856 0.051767 12 1 0 2.819140 -1.286555 1.069625 13 6 0 0.697435 0.776441 -1.434707 14 1 0 -0.207798 1.180279 -1.900755 15 1 0 1.545273 1.170702 -2.004331 16 6 0 0.697572 -0.776907 -1.434427 17 1 0 1.545547 -1.171212 -2.003814 18 1 0 -0.207549 -1.181086 -1.900396 19 8 0 -1.696146 1.151159 0.250604 20 8 0 -1.695979 -1.151164 0.250609 21 6 0 -2.312292 -0.000075 -0.310318 22 1 0 -2.189326 -0.000079 -1.400644 23 1 0 -3.369397 -0.000088 -0.031328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518766 0.000000 3 C 2.460855 1.550133 0.000000 4 C 2.850777 2.531107 1.549479 0.000000 5 C 2.400032 2.583861 2.531123 1.550129 0.000000 6 C 1.336589 2.400054 2.850770 2.460890 1.518764 7 H 1.086846 2.278427 3.300127 3.857335 3.441131 8 H 2.183797 1.093568 2.179827 3.484575 3.676997 9 H 2.750566 2.176007 1.093484 2.209584 3.298842 10 H 3.278238 3.298944 2.209585 1.093481 2.176054 11 H 3.338316 3.676997 3.484580 2.179817 1.093565 12 H 2.149714 3.441150 3.857292 3.300149 2.278441 13 C 2.485098 1.551315 2.522892 2.961698 2.533834 14 H 3.437724 2.173751 2.761295 3.359044 3.290372 15 H 2.757903 2.167665 3.471290 3.959607 3.278757 16 C 2.872576 2.533805 2.961753 2.522874 1.551332 17 H 3.276475 3.278653 3.959606 3.471257 2.167644 18 H 3.869623 3.290404 3.359198 2.761317 2.173760 19 O 3.772131 2.504046 1.437486 2.373557 3.495636 20 O 4.160035 3.495484 2.373575 1.437520 2.503971 21 C 4.492679 3.380760 2.327686 2.327702 3.380859 22 H 4.738093 3.549847 2.937258 2.937345 3.550080 23 H 5.477098 4.359413 3.155632 3.155633 4.359485 6 7 8 9 10 6 C 0.000000 7 H 2.149713 0.000000 8 H 3.338299 2.497828 0.000000 9 H 3.278044 3.322785 2.474601 0.000000 10 H 2.750765 4.143203 4.180007 2.379226 0.000000 11 H 2.183845 4.302984 4.769769 4.179913 2.474625 12 H 1.086846 2.573741 4.302951 4.142930 3.322963 13 C 2.872635 3.321278 2.193016 3.475924 3.972148 14 H 3.869647 4.241809 2.513155 3.739345 4.427223 15 H 3.276650 3.328928 2.495012 4.308234 4.912583 16 C 2.485082 3.876665 3.495480 3.972127 3.475941 17 H 2.757779 4.136187 4.170740 4.912462 4.308246 18 H 3.437711 4.906143 4.192759 4.427347 3.739328 19 O 4.160105 4.590777 2.809117 2.037390 3.102932 20 O 3.772118 5.196226 4.344190 3.103129 2.037436 21 C 4.492726 5.467197 3.953180 3.100911 3.100802 22 H 4.738194 5.730634 4.104773 3.876368 3.876375 23 H 5.477135 6.415966 4.821095 3.691881 3.691717 11 12 13 14 15 11 H 0.000000 12 H 2.497923 0.000000 13 C 3.495480 3.876759 0.000000 14 H 4.192674 4.906199 1.095324 0.000000 15 H 4.170830 4.136430 1.094871 1.756154 0.000000 16 C 2.192993 3.321306 1.553348 2.206295 2.199220 17 H 2.495002 3.328870 2.199212 2.935022 2.341914 18 H 2.513060 4.241815 2.206303 2.361365 2.934977 19 O 4.344305 5.196254 2.951256 2.616175 3.948659 20 O 2.809046 4.590797 3.504908 3.504094 4.580560 21 C 3.953272 5.467254 3.305402 2.889917 4.372780 22 H 4.105066 5.730792 2.989570 2.360044 3.960100 23 H 4.821151 6.416003 4.371681 3.857944 5.423787 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.095323 1.756171 0.000000 19 O 3.505233 4.580871 3.504581 0.000000 20 O 2.951017 3.948457 2.615939 2.302323 0.000000 21 C 3.305506 4.372918 2.890168 1.421130 1.421086 22 H 2.989780 3.960384 2.360501 2.072485 2.072444 23 H 4.371771 5.423920 3.858167 2.050518 2.050559 21 22 23 21 C 0.000000 22 H 1.097237 0.000000 23 H 1.093301 1.807649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027578 0.668480 -0.668310 2 6 0 -0.799415 1.291946 -0.028346 3 6 0 0.426011 0.774847 -0.824494 4 6 0 0.425970 -0.774632 -0.824706 5 6 0 -0.799546 -1.291914 -0.028823 6 6 0 -2.027650 -0.668109 -0.668565 7 1 0 -2.824686 1.287176 -1.072129 8 1 0 -0.825284 2.384906 -0.054030 9 1 0 0.407640 1.189857 -1.835996 10 1 0 0.407785 -1.189369 -1.836321 11 1 0 -0.825454 -2.384862 -0.054837 12 1 0 -2.824786 -1.286565 -1.072695 13 6 0 -0.703084 0.776435 1.431636 14 1 0 0.202148 1.180276 1.897685 15 1 0 -1.550923 1.170694 2.001261 16 6 0 -0.703218 -0.776913 1.431357 17 1 0 -1.551192 -1.171220 2.000744 18 1 0 0.201904 -1.181089 1.897325 19 8 0 1.690495 1.151159 -0.253674 20 8 0 1.690333 -1.151164 -0.253679 21 6 0 2.306644 -0.000074 0.307248 22 1 0 2.183678 -0.000078 1.397574 23 1 0 3.363749 -0.000084 0.028258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131627 1.1749801 1.0760994 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8612905323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000139 -0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501672 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002330236 0.003882322 -0.000516713 2 6 0.000841430 0.000370722 0.001050446 3 6 -0.004565918 0.002776274 -0.001404509 4 6 -0.004575090 -0.002779243 -0.001420448 5 6 0.000836401 -0.000363246 0.001043648 6 6 -0.002336944 -0.003882590 -0.000507055 7 1 0.000591041 -0.000882529 0.000158795 8 1 -0.000146985 0.000325894 -0.000211052 9 1 0.000659586 -0.000469909 0.000633995 10 1 0.000660633 0.000467094 0.000634691 11 1 -0.000141480 -0.000327120 -0.000206526 12 1 0.000592600 0.000881890 0.000153911 13 6 0.000467895 0.000858338 -0.001466572 14 1 -0.000182787 -0.000446586 0.000575962 15 1 0.000097477 -0.000526716 -0.000119438 16 6 0.000469859 -0.000862299 -0.001462183 17 1 0.000096545 0.000525849 -0.000122448 18 1 -0.000182676 0.000448239 0.000575075 19 8 0.002371297 -0.005051127 -0.000448084 20 8 0.002379177 0.005039959 -0.000426850 21 6 0.008437126 0.000019346 0.007966055 22 1 -0.001892607 -0.000000120 -0.002516265 23 1 -0.002146344 -0.000004443 -0.001964435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437126 RMS 0.002203230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005097916 RMS 0.000930647 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6670D-01 Trust test= 1.03D+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 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08831 0.09159 0.10047 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23701 0.24192 Eigenvalues --- 0.25247 0.25775 0.27142 0.27760 0.27794 Eigenvalues --- 0.29957 0.32053 0.32907 0.32926 0.32944 Eigenvalues --- 0.33109 0.33157 0.33249 0.33286 0.33750 Eigenvalues --- 0.34371 0.35000 0.36134 0.36216 0.36267 Eigenvalues --- 0.39353 0.39456 0.51663 RFO step: Lambda=-5.91992457D-04 EMin= 3.65445167D-03 Quartic linear search produced a step of 0.10685. Iteration 1 RMS(Cart)= 0.00892919 RMS(Int)= 0.00009051 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R2 2.52579 0.00265 -0.00110 0.00542 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05505 R4 2.92933 -0.00013 -0.00073 -0.00002 -0.00074 2.92859 R5 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06569 R6 2.93156 0.00115 0.00012 0.00434 0.00445 2.93602 R7 2.92809 0.00058 -0.00164 0.00644 0.00480 2.93289 R8 2.06639 0.00042 -0.00269 0.00221 -0.00048 2.06590 R9 2.71646 -0.00509 -0.00126 -0.01352 -0.01480 2.70166 R10 2.92932 -0.00013 -0.00073 -0.00003 -0.00075 2.92857 R11 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06591 R12 2.71652 -0.00510 -0.00126 -0.01356 -0.01483 2.70168 R13 2.87005 -0.00170 0.00021 -0.00625 -0.00605 2.86400 R14 2.06654 0.00032 -0.00274 0.00188 -0.00085 2.06569 R15 2.93159 0.00115 0.00012 0.00433 0.00444 2.93603 R16 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05505 R17 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R18 2.06901 -0.00005 -0.00177 0.00035 -0.00141 2.06759 R19 2.93540 0.00056 0.00187 0.00093 0.00276 2.93816 R20 2.06900 -0.00005 -0.00176 0.00036 -0.00141 2.06759 R21 2.06986 -0.00026 -0.00191 -0.00029 -0.00221 2.06765 R22 2.68555 -0.00403 -0.00354 -0.01168 -0.01518 2.67036 R23 2.68546 -0.00402 -0.00353 -0.01164 -0.01513 2.67034 R24 2.07348 0.00229 -0.00038 0.00760 0.00722 2.08070 R25 2.06604 0.00157 -0.00123 0.00552 0.00429 2.07033 A1 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A2 2.11292 0.00103 0.00352 0.00498 0.00850 2.12142 A3 2.17626 -0.00116 -0.00288 -0.00801 -0.01089 2.16537 A4 1.86076 -0.00064 0.00163 -0.00656 -0.00493 1.85582 A5 1.96195 0.00033 -0.00136 0.00452 0.00316 1.96511 A6 1.88637 0.00004 0.00134 -0.00065 0.00069 1.88706 A7 1.91775 0.00023 -0.00108 0.00238 0.00129 1.91905 A8 1.90014 0.00007 -0.00078 0.00004 -0.00073 1.89940 A9 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93468 A10 1.91095 0.00027 -0.00038 0.00171 0.00132 1.91227 A11 1.91262 0.00002 -0.00409 0.00251 -0.00175 1.91087 A12 1.98681 -0.00027 0.00382 -0.00719 -0.00337 1.98344 A13 1.95995 -0.00020 -0.00338 -0.00300 -0.00650 1.95345 A14 1.83575 -0.00053 -0.00007 -0.00254 -0.00265 1.83310 A15 1.85745 0.00069 0.00458 0.00820 0.01286 1.87031 A16 1.91097 0.00026 -0.00038 0.00170 0.00130 1.91228 A17 1.95995 -0.00020 -0.00338 -0.00300 -0.00649 1.95346 A18 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83309 A19 1.91269 0.00002 -0.00410 0.00249 -0.00178 1.91092 A20 1.98668 -0.00027 0.00384 -0.00714 -0.00330 1.98338 A21 1.85748 0.00068 0.00457 0.00818 0.01283 1.87031 A22 1.86080 -0.00064 0.00164 -0.00658 -0.00495 1.85585 A23 1.91775 0.00023 -0.00108 0.00239 0.00131 1.91905 A24 1.90011 0.00007 -0.00078 0.00006 -0.00072 1.89939 A25 1.96202 0.00033 -0.00137 0.00446 0.00309 1.96512 A26 1.88634 0.00004 0.00134 -0.00063 0.00072 1.88705 A27 1.93440 -0.00006 0.00035 -0.00006 0.00026 1.93466 A28 1.99392 0.00013 -0.00063 0.00298 0.00235 1.99627 A29 2.17627 -0.00116 -0.00289 -0.00801 -0.01090 2.16537 A30 2.11295 0.00103 0.00352 0.00496 0.00848 2.12143 A31 1.90629 -0.00025 -0.00007 -0.00454 -0.00461 1.90169 A32 1.89852 0.00036 -0.00139 0.00607 0.00468 1.90320 A33 1.90936 0.00012 -0.00112 0.00218 0.00106 1.91042 A34 1.86069 0.00028 0.00019 0.00475 0.00493 1.86562 A35 1.94856 -0.00018 0.00132 -0.00537 -0.00407 1.94449 A36 1.93920 -0.00030 0.00105 -0.00285 -0.00181 1.93738 A37 1.90938 0.00011 -0.00112 0.00217 0.00105 1.91042 A38 1.89847 0.00036 -0.00140 0.00609 0.00470 1.90317 A39 1.90629 -0.00025 -0.00006 -0.00453 -0.00459 1.90170 A40 1.93919 -0.00030 0.00105 -0.00284 -0.00181 1.93738 A41 1.94857 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A42 1.86072 0.00028 0.00019 0.00474 0.00492 1.86563 A43 1.90292 -0.00003 -0.00083 -0.00116 -0.00196 1.90096 A44 1.90295 -0.00003 -0.00083 -0.00118 -0.00197 1.90097 A45 1.88846 0.00106 0.00191 0.00314 0.00498 1.89344 A46 1.92158 0.00034 0.00103 0.00508 0.00606 1.92764 A47 1.89494 0.00031 0.00230 0.00487 0.00703 1.90197 A48 1.92157 0.00034 0.00104 0.00508 0.00606 1.92763 A49 1.89505 0.00030 0.00229 0.00481 0.00695 1.90200 A50 1.94114 -0.00227 -0.00808 -0.02234 -0.03039 1.91074 D1 1.02836 0.00004 -0.00029 0.00063 0.00038 1.02874 D2 3.13073 0.00010 -0.00135 0.00193 0.00060 3.13133 D3 -1.01195 0.00027 -0.00086 0.00430 0.00343 -1.00852 D4 -2.12406 -0.00012 0.00021 -0.00542 -0.00520 -2.12926 D5 -0.02169 -0.00006 -0.00085 -0.00413 -0.00498 -0.02668 D6 2.11881 0.00011 -0.00036 -0.00176 -0.00215 2.11666 D7 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D8 3.13041 -0.00015 0.00057 -0.00629 -0.00569 3.12472 D9 -3.13030 0.00015 -0.00059 0.00622 0.00560 -3.12470 D10 0.00010 0.00000 -0.00001 -0.00008 -0.00009 0.00001 D11 -0.97627 -0.00008 0.00003 0.00054 0.00055 -0.97573 D12 1.18060 -0.00014 -0.00748 -0.00042 -0.00784 1.17276 D13 -3.02511 0.00057 -0.00198 0.00709 0.00510 -3.02001 D14 -3.10680 -0.00023 0.00130 -0.00228 -0.00099 -3.10779 D15 -0.94993 -0.00028 -0.00621 -0.00324 -0.00939 -0.95931 D16 1.12755 0.00043 -0.00071 0.00427 0.00356 1.13111 D17 1.05487 -0.00034 0.00207 -0.00367 -0.00161 1.05326 D18 -3.07144 -0.00040 -0.00544 -0.00463 -0.01000 -3.08144 D19 -0.99396 0.00031 0.00006 0.00288 0.00294 -0.99102 D20 3.09826 -0.00058 0.00149 -0.01280 -0.01130 3.08696 D21 -1.16043 -0.00019 0.00090 -0.00626 -0.00537 -1.16580 D22 0.96070 -0.00027 0.00061 -0.00464 -0.00402 0.95668 D23 1.08360 0.00012 -0.00073 -0.00474 -0.00547 1.07812 D24 3.10809 0.00051 -0.00133 0.00180 0.00046 3.10855 D25 -1.05397 0.00043 -0.00161 0.00342 0.00181 -1.05215 D26 -1.02771 -0.00018 0.00091 -0.00766 -0.00674 -1.03445 D27 0.99678 0.00022 0.00032 -0.00112 -0.00080 0.99597 D28 3.11791 0.00014 0.00003 0.00050 0.00055 3.11846 D29 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00006 D30 2.12894 0.00008 -0.00807 0.00230 -0.00573 2.12322 D31 -2.14124 0.00049 -0.00432 0.00906 0.00476 -2.13648 D32 -2.12864 -0.00008 0.00807 -0.00242 0.00561 -2.12304 D33 0.00021 0.00000 0.00000 -0.00008 -0.00008 0.00012 D34 2.01321 0.00041 0.00375 0.00668 0.01041 2.02361 D35 2.14157 -0.00049 0.00431 -0.00920 -0.00491 2.13666 D36 -2.01277 -0.00041 -0.00376 -0.00686 -0.01060 -2.02337 D37 0.00023 0.00000 -0.00001 -0.00010 -0.00011 0.00012 D38 1.89870 -0.00016 0.00195 -0.01012 -0.00814 1.89057 D39 -0.19316 0.00002 0.00035 -0.00646 -0.00611 -0.19927 D40 -2.27584 0.00018 0.00208 -0.00568 -0.00348 -2.27932 D41 0.97615 0.00008 -0.00004 -0.00048 -0.00050 0.97565 D42 3.10679 0.00022 -0.00132 0.00226 0.00096 3.10775 D43 -1.05497 0.00034 -0.00208 0.00371 0.00164 -1.05333 D44 -1.18080 0.00014 0.00747 0.00050 0.00792 -1.17288 D45 0.94985 0.00028 0.00620 0.00324 0.00937 0.95922 D46 3.07128 0.00039 0.00543 0.00469 0.01005 3.08133 D47 3.02491 -0.00057 0.00197 -0.00700 -0.00501 3.01990 D48 -1.12764 -0.00043 0.00070 -0.00425 -0.00355 -1.13119 D49 0.99379 -0.00031 -0.00007 -0.00281 -0.00288 0.99092 D50 0.19278 -0.00002 -0.00033 0.00662 0.00629 0.19907 D51 -1.89903 0.00016 -0.00193 0.01026 0.00829 -1.89074 D52 2.27548 -0.00018 -0.00207 0.00584 0.00365 2.27913 D53 -1.02834 -0.00004 0.00029 -0.00066 -0.00041 -1.02874 D54 2.12400 0.00012 -0.00020 0.00547 0.00527 2.12927 D55 -3.13077 -0.00010 0.00136 -0.00192 -0.00059 -3.13136 D56 0.02157 0.00006 0.00087 0.00421 0.00508 0.02665 D57 1.01195 -0.00027 0.00087 -0.00431 -0.00344 1.00851 D58 -2.11890 -0.00011 0.00038 0.00182 0.00223 -2.11667 D59 1.05388 -0.00043 0.00163 -0.00337 -0.00175 1.05213 D60 -3.10820 -0.00051 0.00134 -0.00173 -0.00038 -3.10858 D61 -1.08370 -0.00012 0.00075 0.00481 0.00555 -1.07815 D62 -0.96080 0.00027 -0.00061 0.00470 0.00408 -0.95672 D63 1.16030 0.00019 -0.00089 0.00634 0.00545 1.16575 D64 -3.09839 0.00058 -0.00149 0.01288 0.01139 -3.08700 D65 -3.11805 -0.00013 -0.00001 -0.00040 -0.00043 -3.11849 D66 -0.99695 -0.00021 -0.00030 0.00123 0.00093 -0.99602 D67 1.02755 0.00018 -0.00089 0.00777 0.00687 1.03442 D68 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D69 -2.09628 -0.00033 0.00179 -0.00723 -0.00543 -2.10171 D70 2.11218 -0.00036 0.00003 -0.00776 -0.00774 2.10445 D71 -2.11204 0.00036 -0.00003 0.00769 0.00766 -2.10439 D72 2.07480 0.00003 0.00177 0.00049 0.00227 2.07706 D73 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D74 2.09646 0.00033 -0.00180 0.00714 0.00533 2.10179 D75 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D76 -2.07461 -0.00003 -0.00177 -0.00059 -0.00237 -2.07698 D77 0.32121 0.00025 -0.00013 0.01205 0.01196 0.33317 D78 -1.77953 -0.00102 -0.00311 0.00089 -0.00226 -1.78180 D79 2.37482 0.00137 0.00473 0.02217 0.02699 2.40181 D80 -0.32105 -0.00026 0.00013 -0.01212 -0.01204 -0.33309 D81 1.77970 0.00102 0.00310 -0.00095 0.00219 1.78189 D82 -2.37459 -0.00137 -0.00474 -0.02228 -0.02711 -2.40170 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059505 0.001800 NO RMS Displacement 0.008944 0.001200 NO Predicted change in Energy=-3.413512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014100 0.669631 0.666246 2 6 0 0.790740 1.295017 0.026547 3 6 0 -0.431901 0.776124 0.825047 4 6 0 -0.431854 -0.775894 0.825273 5 6 0 0.790852 -1.294953 0.027001 6 6 0 2.014156 -0.669241 0.666488 7 1 0 2.819337 1.278899 1.069985 8 1 0 0.816056 2.387558 0.051302 9 1 0 -0.405345 1.184468 1.838802 10 1 0 -0.405397 -1.183952 1.839150 11 1 0 0.816262 -2.387484 0.052118 12 1 0 2.819443 -1.278294 1.070452 13 6 0 0.691586 0.777183 -1.434930 14 1 0 -0.218532 1.176478 -1.892564 15 1 0 1.535318 1.169299 -2.010661 16 6 0 0.691674 -0.777626 -1.434663 17 1 0 1.535482 -1.169842 -2.010214 18 1 0 -0.218382 -1.177177 -1.892191 19 8 0 -1.688982 1.146719 0.253800 20 8 0 -1.688856 -1.146731 0.253975 21 6 0 -2.291639 -0.000091 -0.310535 22 1 0 -2.168724 -0.000174 -1.404710 23 1 0 -3.358838 -0.000110 -0.062817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515563 0.000000 3 C 2.453463 1.549743 0.000000 4 C 2.845615 2.534044 1.552018 0.000000 5 C 2.400950 2.589971 2.534041 1.549733 0.000000 6 C 1.338872 2.400954 2.845596 2.453478 1.515563 7 H 1.087483 2.281278 3.298989 3.853869 3.439082 8 H 2.182828 1.093114 2.180091 3.487656 3.682677 9 H 2.737455 2.174192 1.093230 2.207027 3.295610 10 H 3.265798 3.295688 2.207036 1.093232 2.174216 11 H 3.340347 3.682678 3.487656 2.180088 1.093114 12 H 2.146246 3.439085 3.853842 3.299008 2.281283 13 C 2.485066 1.553673 2.523830 2.963560 2.537882 14 H 3.433518 2.171559 2.755216 3.353193 3.288093 15 H 2.764911 2.172652 3.473582 3.961826 3.283114 16 C 2.873531 2.537873 2.963586 2.523812 1.553682 17 H 3.282709 3.283073 3.961829 3.473557 2.172642 18 H 3.865265 3.288104 3.353260 2.755215 2.171571 19 O 3.756400 2.494526 1.429656 2.367149 3.487518 20 O 4.145000 3.487443 2.367157 1.429670 2.494482 21 C 4.465648 3.360355 2.313153 2.313164 3.360409 22 H 4.715243 3.533334 2.931042 2.931089 3.533460 23 H 5.463382 4.347912 3.155598 3.155594 4.347943 6 7 8 9 10 6 C 0.000000 7 H 2.146248 0.000000 8 H 3.340347 2.505987 0.000000 9 H 3.265662 3.316410 2.476773 0.000000 10 H 2.737572 4.129911 4.176605 2.368420 0.000000 11 H 2.182832 4.300085 4.775041 4.176531 2.476777 12 H 1.087483 2.557193 4.300080 4.129748 3.316533 13 C 2.873550 3.324702 2.194922 3.476559 3.971023 14 H 3.865271 4.244506 2.513105 3.736048 4.419529 15 H 3.282780 3.339326 2.500636 4.311006 4.911742 16 C 2.485064 3.876791 3.498849 3.971000 3.476567 17 H 2.764863 4.139112 4.174029 4.911672 4.311012 18 H 3.433520 4.902503 4.189816 4.419574 3.736031 19 O 4.145028 4.583511 2.802839 2.039946 3.097249 20 O 3.756389 5.183953 4.336688 3.097349 2.039959 21 C 4.465669 5.446442 3.935678 3.095308 3.095251 22 H 4.715294 5.713222 4.090250 3.877274 3.877277 23 H 5.463394 6.410066 4.810792 3.707088 3.706990 11 12 13 14 15 11 H 0.000000 12 H 2.506001 0.000000 13 C 3.498852 3.876816 0.000000 14 H 4.189798 4.902516 1.094157 0.000000 15 H 4.174062 4.139196 1.094123 1.757836 0.000000 16 C 2.194922 3.324707 1.554809 2.203785 2.198641 17 H 2.500628 3.339285 2.198641 2.931830 2.339141 18 H 2.513099 4.244510 2.203781 2.353655 2.931799 19 O 4.336763 5.183966 2.942018 2.601920 3.940102 20 O 2.802826 4.583526 3.495761 3.488091 4.570325 21 C 3.935760 5.446475 3.281470 2.860927 4.347815 22 H 4.090445 5.713303 2.964215 2.329327 3.931256 23 H 4.810844 6.410087 4.346586 3.820190 5.395773 16 17 18 19 20 16 C 0.000000 17 H 1.094124 0.000000 18 H 1.094154 1.757846 0.000000 19 O 3.495931 4.570491 3.488328 0.000000 20 O 2.941880 3.939981 2.601778 2.293449 0.000000 21 C 3.281520 4.347883 2.861042 1.413096 1.413082 22 H 2.964322 3.931400 2.329551 2.072721 2.072704 23 H 4.346623 5.395832 3.820282 2.050336 2.050350 21 22 23 21 C 0.000000 22 H 1.101057 0.000000 23 H 1.095572 1.793613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020072 0.669535 -0.665956 2 6 0 -0.796036 1.294994 -0.027623 3 6 0 0.425755 0.776062 -0.827399 4 6 0 0.425737 -0.775956 -0.827505 5 6 0 -0.796099 -1.294976 -0.027876 6 6 0 -2.020103 -0.669337 -0.666093 7 1 0 -2.825755 1.278757 -1.068874 8 1 0 -0.821399 2.387532 -0.052436 9 1 0 0.398099 1.184327 -1.841157 10 1 0 0.398195 -1.184093 -1.841321 11 1 0 -0.821515 -2.387509 -0.052880 12 1 0 -2.825813 -1.278436 -1.069143 13 6 0 -0.695297 0.777276 1.433786 14 1 0 0.215305 1.176624 1.890408 15 1 0 -1.538416 1.169420 2.010395 16 6 0 -0.695356 -0.777533 1.433640 17 1 0 -1.538537 -1.169721 2.010131 18 1 0 0.215200 -1.177031 1.890219 19 8 0 1.683443 1.146725 -0.257536 20 8 0 1.683361 -1.146725 -0.257532 21 6 0 2.286729 -0.000030 0.306239 22 1 0 2.164993 -0.000030 1.400546 23 1 0 3.353661 -0.000048 0.057372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115786 1.1830198 1.0837321 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1216666840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000710 -0.000009 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850612 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000026899 0.001067864 -0.000233540 2 6 0.001111165 -0.000595379 0.000409699 3 6 -0.000801075 0.001266683 -0.000971867 4 6 -0.000807806 -0.001268749 -0.000975218 5 6 0.001112255 0.000595400 0.000405530 6 6 0.000026229 -0.001066586 -0.000232109 7 1 -0.000188176 -0.000435286 -0.000044835 8 1 -0.000149693 0.000603025 -0.000173023 9 1 -0.000136580 0.000281622 0.000621546 10 1 -0.000134505 -0.000280884 0.000620132 11 1 -0.000149314 -0.000602724 -0.000172259 12 1 -0.000188393 0.000434738 -0.000045661 13 6 0.000140261 -0.000258585 0.000117935 14 1 -0.000333463 0.000113195 -0.000194295 15 1 0.000317875 -0.000007451 -0.000060295 16 6 0.000143459 0.000257984 0.000120130 17 1 0.000316483 0.000007863 -0.000061417 18 1 -0.000334011 -0.000114285 -0.000194165 19 8 0.000546990 -0.001251610 0.000653560 20 8 0.000549532 0.001248061 0.000661330 21 6 -0.000275477 0.000006233 0.000582462 22 1 0.000038330 0.000000005 -0.000824779 23 1 -0.000830984 -0.000001134 -0.000008860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268749 RMS 0.000560379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834549 RMS 0.000281280 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= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5483D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07645 0.07760 0.07798 0.08198 Eigenvalues --- 0.08454 0.08766 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20783 0.23678 0.24186 Eigenvalues --- 0.25478 0.25784 0.27277 0.27766 0.27805 Eigenvalues --- 0.30069 0.32617 0.32907 0.32941 0.32944 Eigenvalues --- 0.33111 0.33157 0.33252 0.33286 0.33744 Eigenvalues --- 0.34290 0.35728 0.36098 0.36216 0.36762 Eigenvalues --- 0.38183 0.39334 0.51237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62768836D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02911 -0.02911 Iteration 1 RMS(Cart)= 0.00480557 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00018 -0.00110 -0.00127 2.86273 R2 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R5 2.06569 0.00060 -0.00002 0.00159 0.00156 2.06725 R6 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R7 2.93289 0.00083 0.00014 0.00306 0.00320 2.93609 R8 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R9 2.70166 -0.00041 -0.00043 -0.00191 -0.00234 2.69932 R10 2.92857 0.00083 -0.00002 0.00295 0.00293 2.93150 R11 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R12 2.70168 -0.00042 -0.00043 -0.00192 -0.00235 2.69933 R13 2.86400 -0.00029 -0.00018 -0.00110 -0.00127 2.86273 R14 2.06569 0.00059 -0.00002 0.00159 0.00156 2.06725 R15 2.93603 0.00016 0.00013 0.00070 0.00083 2.93687 R16 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R17 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93816 -0.00005 0.00008 -0.00016 -0.00008 2.93808 R20 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R21 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R22 2.67036 -0.00015 -0.00044 -0.00138 -0.00183 2.66854 R23 2.67034 -0.00014 -0.00044 -0.00136 -0.00180 2.66853 R24 2.08070 0.00082 0.00021 0.00281 0.00302 2.08372 R25 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12142 0.00024 0.00025 0.00223 0.00248 2.12389 A3 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A4 1.85582 0.00005 -0.00014 0.00011 -0.00003 1.85579 A5 1.96511 0.00014 0.00009 0.00201 0.00210 1.96721 A6 1.88706 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A7 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A8 1.89940 0.00021 -0.00002 0.00137 0.00135 1.90076 A9 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A10 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A11 1.91087 -0.00011 -0.00005 -0.00089 -0.00094 1.90994 A12 1.98344 0.00070 -0.00010 0.00574 0.00564 1.98908 A13 1.95345 0.00017 -0.00019 -0.00115 -0.00135 1.95211 A14 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A15 1.87031 -0.00020 0.00037 -0.00149 -0.00112 1.86919 A16 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A17 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95210 A18 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A19 1.91092 -0.00011 -0.00005 -0.00090 -0.00096 1.90996 A20 1.98338 0.00070 -0.00010 0.00577 0.00567 1.98905 A21 1.87031 -0.00020 0.00037 -0.00149 -0.00112 1.86919 A22 1.85585 0.00005 -0.00014 0.00009 -0.00005 1.85580 A23 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91878 A24 1.89939 0.00021 -0.00002 0.00138 0.00136 1.90075 A25 1.96512 0.00014 0.00009 0.00200 0.00209 1.96720 A26 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88542 A27 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A30 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A31 1.90169 0.00003 -0.00013 0.00081 0.00068 1.90237 A32 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A33 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86562 0.00006 0.00014 0.00103 0.00118 1.86679 A35 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90317 -0.00006 0.00014 -0.00096 -0.00082 1.90235 A39 1.90170 0.00003 -0.00013 0.00081 0.00067 1.90237 A40 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A41 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.90096 0.00083 -0.00006 0.00365 0.00359 1.90455 A44 1.90097 0.00083 -0.00006 0.00364 0.00358 1.90456 A45 1.89344 -0.00081 0.00014 -0.00299 -0.00285 1.89059 A46 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A47 1.90197 0.00033 0.00020 0.00258 0.00279 1.90475 A48 1.92763 0.00015 0.00018 0.00036 0.00053 1.92817 A49 1.90200 0.00033 0.00020 0.00256 0.00277 1.90477 A50 1.91074 -0.00014 -0.00088 -0.00279 -0.00368 1.90707 D1 1.02874 0.00012 0.00001 0.00033 0.00034 1.02908 D2 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D3 -1.00852 -0.00004 0.00010 -0.00051 -0.00041 -1.00893 D4 -2.12926 0.00009 -0.00015 0.00153 0.00137 -2.12789 D5 -0.02668 0.00008 -0.00015 0.00238 0.00224 -0.02444 D6 2.11666 -0.00006 -0.00006 0.00069 0.00063 2.11729 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.12472 -0.00002 -0.00017 0.00128 0.00111 3.12582 D9 -3.12470 0.00003 0.00016 -0.00130 -0.00113 -3.12584 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.97573 0.00001 0.00002 0.00025 0.00026 -0.97546 D12 1.17276 0.00005 -0.00023 -0.00210 -0.00232 1.17043 D13 -3.02001 0.00018 0.00015 -0.00084 -0.00069 -3.02070 D14 -3.10779 -0.00013 -0.00003 -0.00206 -0.00209 -3.10989 D15 -0.95931 -0.00009 -0.00027 -0.00441 -0.00468 -0.96399 D16 1.13111 0.00004 0.00010 -0.00315 -0.00305 1.12806 D17 1.05326 -0.00015 -0.00005 -0.00096 -0.00100 1.05226 D18 -3.08144 -0.00011 -0.00029 -0.00330 -0.00359 -3.08503 D19 -0.99102 0.00002 0.00009 -0.00204 -0.00196 -0.99298 D20 3.08696 0.00003 -0.00033 0.00154 0.00121 3.08817 D21 -1.16580 0.00009 -0.00016 0.00268 0.00253 -1.16328 D22 0.95668 0.00004 -0.00012 0.00042 0.00030 0.95698 D23 1.07812 0.00000 -0.00016 0.00157 0.00142 1.07954 D24 3.10855 0.00005 0.00001 0.00272 0.00273 3.11128 D25 -1.05215 0.00000 0.00005 0.00045 0.00051 -1.05165 D26 -1.03445 0.00001 -0.00020 0.00198 0.00179 -1.03266 D27 0.99597 0.00006 -0.00002 0.00313 0.00310 0.99908 D28 3.11846 0.00002 0.00002 0.00086 0.00088 3.11934 D29 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D30 2.12322 -0.00013 -0.00017 -0.00230 -0.00247 2.12075 D31 -2.13648 -0.00051 0.00014 -0.00563 -0.00549 -2.14197 D32 -2.12304 0.00013 0.00016 0.00219 0.00236 -2.12068 D33 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D34 2.02361 -0.00038 0.00030 -0.00340 -0.00310 2.02052 D35 2.13666 0.00051 -0.00014 0.00552 0.00538 2.14204 D36 -2.02337 0.00038 -0.00031 0.00326 0.00295 -2.02042 D37 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D38 1.89057 -0.00006 -0.00024 0.00256 0.00233 1.89290 D39 -0.19927 0.00000 -0.00018 0.00109 0.00091 -0.19835 D40 -2.27932 0.00010 -0.00010 0.00400 0.00390 -2.27543 D41 0.97565 -0.00001 -0.00001 -0.00020 -0.00021 0.97544 D42 3.10775 0.00013 0.00003 0.00209 0.00212 3.10986 D43 -1.05333 0.00015 0.00005 0.00100 0.00105 -1.05229 D44 -1.17288 -0.00005 0.00023 0.00217 0.00240 -1.17048 D45 0.95922 0.00009 0.00027 0.00446 0.00473 0.96395 D46 3.08133 0.00011 0.00029 0.00337 0.00366 3.08499 D47 3.01990 -0.00018 -0.00015 0.00091 0.00076 3.02066 D48 -1.13119 -0.00004 -0.00010 0.00320 0.00309 -1.12810 D49 0.99092 -0.00002 -0.00008 0.00210 0.00202 0.99294 D50 0.19907 0.00000 0.00018 -0.00098 -0.00079 0.19827 D51 -1.89074 0.00006 0.00024 -0.00246 -0.00222 -1.89296 D52 2.27913 -0.00010 0.00011 -0.00390 -0.00379 2.27534 D53 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02907 D54 2.12927 -0.00009 0.00015 -0.00152 -0.00137 2.12790 D55 -3.13136 -0.00011 -0.00002 -0.00116 -0.00118 -3.13253 D56 0.02665 -0.00008 0.00015 -0.00236 -0.00221 0.02444 D57 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D58 -2.11667 0.00007 0.00006 -0.00068 -0.00061 -2.11728 D59 1.05213 0.00000 -0.00005 -0.00043 -0.00048 1.05165 D60 -3.10858 -0.00005 -0.00001 -0.00269 -0.00270 -3.11128 D61 -1.07815 0.00000 0.00016 -0.00155 -0.00139 -1.07953 D62 -0.95672 -0.00004 0.00012 -0.00039 -0.00027 -0.95699 D63 1.16575 -0.00009 0.00016 -0.00265 -0.00249 1.16327 D64 -3.08700 -0.00004 0.00033 -0.00151 -0.00117 -3.08817 D65 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11933 D66 -0.99602 -0.00006 0.00003 -0.00309 -0.00306 -0.99908 D67 1.03442 -0.00001 0.00020 -0.00195 -0.00175 1.03267 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 -2.10171 0.00005 -0.00016 0.00191 0.00175 -2.09996 D70 2.10445 0.00005 -0.00023 0.00143 0.00120 2.10565 D71 -2.10439 -0.00005 0.00022 -0.00148 -0.00125 -2.10564 D72 2.07706 0.00000 0.00007 0.00045 0.00052 2.07758 D73 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 2.10179 -0.00005 0.00016 -0.00197 -0.00181 2.09997 D75 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D76 -2.07698 0.00000 -0.00007 -0.00052 -0.00059 -2.07757 D77 0.33317 -0.00015 0.00035 -0.00235 -0.00200 0.33117 D78 -1.78180 0.00009 -0.00007 -0.00111 -0.00117 -1.78297 D79 2.40181 -0.00004 0.00079 0.00048 0.00127 2.40307 D80 -0.33309 0.00015 -0.00035 0.00230 0.00195 -0.33114 D81 1.78189 -0.00009 0.00006 0.00106 0.00113 1.78301 D82 -2.40170 0.00004 -0.00079 -0.00054 -0.00133 -2.40303 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027505 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-3.101216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013450 0.669996 0.665849 2 6 0 0.791749 1.295720 0.024910 3 6 0 -0.433331 0.776978 0.822772 4 6 0 -0.433278 -0.776736 0.823016 5 6 0 0.791846 -1.295648 0.025344 6 6 0 2.013501 -0.669617 0.666072 7 1 0 2.818908 1.276377 1.072211 8 1 0 0.816018 2.389152 0.047812 9 1 0 -0.405608 1.184332 1.837951 10 1 0 -0.405578 -1.183770 1.838325 11 1 0 0.816208 -2.389070 0.048605 12 1 0 2.819009 -1.275800 1.072629 13 6 0 0.696799 0.777172 -1.437067 14 1 0 -0.211748 1.176854 -1.898618 15 1 0 1.543981 1.167773 -2.009345 16 6 0 0.696860 -0.777592 -1.436810 17 1 0 1.544080 -1.168316 -2.008947 18 1 0 -0.211654 -1.177495 -1.898231 19 8 0 -1.692281 1.144759 0.256943 20 8 0 -1.692181 -1.144781 0.257237 21 6 0 -2.299492 -0.000112 -0.304018 22 1 0 -2.183280 -0.000253 -1.400532 23 1 0 -3.367424 -0.000117 -0.053203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.454141 1.551289 0.000000 4 C 2.846791 2.536285 1.553714 0.000000 5 C 2.401316 2.591368 2.536282 1.551283 0.000000 6 C 1.339612 2.401315 2.846784 2.454147 1.514889 7 H 1.087010 2.281795 3.299800 3.854101 3.438055 8 H 2.184333 1.093941 2.181867 3.490635 3.684947 9 H 2.736824 2.175589 1.094210 2.208314 3.296929 10 H 3.265401 3.296959 2.208314 1.094211 2.175602 11 H 3.342494 3.684947 3.490636 2.181868 1.093941 12 H 2.144881 3.438054 3.854095 3.299810 2.281795 13 C 2.483408 1.554119 2.526671 2.966426 2.538555 14 H 3.432915 2.172808 2.759522 3.357511 3.289695 15 H 2.761313 2.172652 3.476114 3.963955 3.282394 16 C 2.872298 2.538553 2.966433 2.526662 1.554122 17 H 3.279365 3.282384 3.963957 3.476103 2.172649 18 H 3.865077 3.289693 3.357523 2.759512 2.172812 19 O 3.758331 2.499407 1.428419 2.365940 3.490002 20 O 4.146334 3.489976 2.365944 1.428425 2.499385 21 C 4.471147 3.367959 2.314321 2.314326 3.367976 22 H 4.725644 3.544323 2.934193 2.934211 3.544368 23 H 5.469909 4.357066 3.159131 3.159131 4.357075 6 7 8 9 10 6 C 0.000000 7 H 2.144883 0.000000 8 H 3.342495 2.509826 0.000000 9 H 3.265351 3.315469 2.479628 0.000000 10 H 2.736873 4.127538 4.178996 2.368103 0.000000 11 H 2.184330 4.300475 4.778222 4.178971 2.479638 12 H 1.087010 2.552178 4.300476 4.127484 3.315528 13 C 2.872298 3.324008 2.194894 3.479486 3.973503 14 H 3.865077 4.245068 2.512878 3.741602 4.424348 15 H 3.279376 3.336648 2.500718 4.313103 4.912749 16 C 2.483408 3.875186 3.499509 3.973492 3.479491 17 H 2.761301 4.134640 4.173237 4.912724 4.313108 18 H 3.432915 4.901971 4.190962 4.424353 3.741590 19 O 4.146344 4.586155 2.807813 2.038794 3.094903 20 O 3.758325 5.184218 4.338618 3.094947 2.038800 21 C 4.471154 5.451738 3.941925 3.094792 3.094768 22 H 4.725661 5.724170 4.099115 3.879579 3.879579 23 H 5.469913 6.416129 4.818714 3.708334 3.708294 11 12 13 14 15 11 H 0.000000 12 H 2.509822 0.000000 13 C 3.499510 3.875183 0.000000 14 H 4.190965 4.901970 1.094638 0.000000 15 H 4.173242 4.134648 1.094435 1.759240 0.000000 16 C 2.194895 3.324005 1.554764 2.204245 2.197693 17 H 2.500712 3.336631 2.197693 2.931710 2.336089 18 H 2.512884 4.245067 2.204242 2.354349 2.931703 19 O 4.338648 5.184225 2.951694 2.615235 3.950947 20 O 2.807810 4.586161 3.503113 3.497054 4.577996 21 C 3.941960 5.451751 3.296321 2.878658 4.363987 22 H 4.099192 5.724198 2.983384 2.349598 3.953152 23 H 4.818739 6.416138 4.363161 3.840458 5.414089 16 17 18 19 20 16 C 0.000000 17 H 1.094435 0.000000 18 H 1.094637 1.759245 0.000000 19 O 3.503174 4.578057 3.497127 0.000000 20 O 2.951633 3.950889 2.615162 2.289540 0.000000 21 C 3.296334 4.364003 2.878682 1.412130 1.412126 22 H 2.983417 3.953195 2.349662 2.073489 2.073481 23 H 4.363169 5.414102 3.840473 2.052569 2.052576 21 22 23 21 C 0.000000 22 H 1.102655 0.000000 23 H 1.096991 1.793738 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017716 0.669845 -0.672241 2 6 0 -0.797507 1.295687 -0.028580 3 6 0 0.429416 0.776880 -0.823564 4 6 0 0.429410 -0.776834 -0.823611 5 6 0 -0.797526 -1.295681 -0.028686 6 6 0 -2.017727 -0.669767 -0.672294 7 1 0 -2.822258 1.276151 -1.080526 8 1 0 -0.821756 2.389115 -0.051677 9 1 0 0.404010 1.184106 -1.838856 10 1 0 0.404051 -1.183997 -1.838930 11 1 0 -0.821802 -2.389107 -0.051865 12 1 0 -2.822282 -1.276026 -1.080621 13 6 0 -0.705896 0.777327 1.433676 14 1 0 0.201578 1.177095 1.897259 15 1 0 -1.554399 1.167975 2.003960 16 6 0 -0.705909 -0.777437 1.433616 17 1 0 -1.554428 -1.168114 2.003857 18 1 0 0.201556 -1.177254 1.897170 19 8 0 1.687054 1.144771 -0.254895 20 8 0 1.687022 -1.144769 -0.254900 21 6 0 2.293010 -0.000011 0.307602 22 1 0 2.174283 -0.000016 1.403847 23 1 0 3.361515 -0.000016 0.059238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116244 1.1797061 1.0812200 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339883558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 0.001510 -0.000006 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876170 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000078844 -0.000005431 -0.000005893 2 6 0.000163569 -0.000129056 0.000054526 3 6 -0.000171181 0.000355788 -0.000055638 4 6 -0.000175109 -0.000356237 -0.000057042 5 6 0.000165869 0.000129023 0.000052648 6 6 -0.000078809 0.000005926 -0.000005240 7 1 -0.000060437 -0.000054322 -0.000022334 8 1 -0.000027841 0.000068992 -0.000038197 9 1 -0.000000432 0.000108429 0.000043880 10 1 0.000000661 -0.000108774 0.000043252 11 1 -0.000028477 -0.000068884 -0.000038073 12 1 -0.000060664 0.000054101 -0.000022023 13 6 -0.000080706 -0.000173501 0.000141389 14 1 -0.000134634 0.000009150 -0.000078930 15 1 0.000028227 0.000071732 -0.000015419 16 6 -0.000079473 0.000173708 0.000142813 17 1 0.000027698 -0.000071730 -0.000015923 18 1 -0.000134728 -0.000009811 -0.000079123 19 8 0.000255246 0.000254254 0.000144901 20 8 0.000256261 -0.000254796 0.000148435 21 6 -0.000050839 0.000001632 -0.000593484 22 1 0.000147044 0.000000274 -0.000008838 23 1 0.000117601 -0.000000466 0.000264312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593484 RMS 0.000143439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328032 RMS 0.000089096 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= -2.56D-05 DEPred=-3.10D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6156D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04521 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07813 0.08126 Eigenvalues --- 0.08173 0.08872 0.09503 0.10262 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21038 0.23985 0.24199 Eigenvalues --- 0.25495 0.25787 0.27745 0.27807 0.28326 Eigenvalues --- 0.30264 0.32548 0.32907 0.32943 0.32948 Eigenvalues --- 0.33053 0.33149 0.33157 0.33286 0.33477 Eigenvalues --- 0.33884 0.35263 0.36089 0.36216 0.36236 Eigenvalues --- 0.38319 0.39336 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81707836D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84445 0.16860 -0.01306 Iteration 1 RMS(Cart)= 0.00206441 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93783 R8 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R9 2.69932 -0.00031 0.00017 -0.00077 -0.00060 2.69872 R10 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93124 R11 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R12 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R13 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R14 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R15 2.93687 -0.00003 -0.00007 -0.00004 -0.00011 2.93676 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.66854 0.00023 0.00009 0.00034 0.00042 2.66896 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85621 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00026 0.00040 0.00067 1.88609 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90076 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A11 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A12 1.98908 -0.00018 -0.00092 -0.00030 -0.00123 1.98785 A13 1.95211 0.00000 0.00012 0.00084 0.00096 1.95307 A14 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A15 1.86919 0.00005 0.00034 -0.00003 0.00032 1.86951 A16 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A17 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A18 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A19 1.90996 0.00006 0.00013 0.00025 0.00037 1.91033 A20 1.98905 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A21 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A22 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A23 1.91878 0.00000 0.00006 -0.00016 -0.00010 1.91867 A24 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A25 1.96720 0.00003 -0.00028 0.00076 0.00047 1.96767 A26 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A27 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A30 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A31 1.90237 0.00002 -0.00017 0.00038 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A39 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A40 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A41 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90456 -0.00019 -0.00058 0.00033 -0.00026 1.90430 A45 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A46 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A47 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A48 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90707 0.00022 0.00018 0.00149 0.00166 1.90873 D1 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D2 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13291 D3 -1.00893 0.00009 0.00011 0.00058 0.00068 -1.00824 D4 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D5 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D6 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12611 D9 -3.12584 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D12 1.17043 0.00006 0.00026 0.00128 0.00154 1.17197 D13 -3.02070 0.00005 0.00017 0.00123 0.00140 -3.01930 D14 -3.10989 -0.00003 0.00031 -0.00083 -0.00051 -3.11040 D15 -0.96399 0.00000 0.00061 0.00016 0.00076 -0.96323 D16 1.12806 -0.00001 0.00052 0.00011 0.00063 1.12869 D17 1.05226 0.00005 0.00013 0.00058 0.00072 1.05298 D18 -3.08503 0.00008 0.00043 0.00157 0.00199 -3.08304 D19 -0.99298 0.00006 0.00034 0.00152 0.00186 -0.99112 D20 3.08817 -0.00005 -0.00034 -0.00054 -0.00087 3.08730 D21 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D22 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D23 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D24 3.11128 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D25 -1.05165 -0.00008 -0.00006 -0.00088 -0.00093 -1.05258 D26 -1.03266 0.00002 -0.00037 0.00028 -0.00008 -1.03275 D27 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99889 D28 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D29 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 D30 2.12075 0.00006 0.00031 0.00061 0.00092 2.12167 D31 -2.14197 0.00017 0.00092 0.00076 0.00168 -2.14029 D32 -2.12068 -0.00006 -0.00029 -0.00065 -0.00095 -2.12163 D33 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D34 2.02052 0.00011 0.00062 0.00012 0.00073 2.02125 D35 2.14204 -0.00017 -0.00090 -0.00080 -0.00170 2.14033 D36 -2.02042 -0.00011 -0.00060 -0.00018 -0.00078 -2.02119 D37 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D38 1.89290 -0.00010 -0.00047 -0.00198 -0.00245 1.89044 D39 -0.19835 -0.00003 -0.00022 -0.00112 -0.00134 -0.19969 D40 -2.27543 -0.00010 -0.00065 -0.00186 -0.00251 -2.27794 D41 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D42 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11039 D43 -1.05229 -0.00005 -0.00014 -0.00057 -0.00071 -1.05300 D44 -1.17048 -0.00006 -0.00027 -0.00125 -0.00152 -1.17199 D45 0.96395 0.00000 -0.00061 -0.00013 -0.00075 0.96321 D46 3.08499 -0.00008 -0.00044 -0.00154 -0.00198 3.08301 D47 3.02066 -0.00005 -0.00018 -0.00120 -0.00138 3.01927 D48 -1.12810 0.00001 -0.00053 -0.00009 -0.00061 -1.12871 D49 0.99294 -0.00006 -0.00035 -0.00149 -0.00185 0.99109 D50 0.19827 0.00003 0.00021 0.00117 0.00137 0.19964 D51 -1.89296 0.00010 0.00045 0.00202 0.00248 -1.89049 D52 2.27534 0.00010 0.00064 0.00191 0.00255 2.27789 D53 -1.02907 0.00000 0.00005 -0.00001 0.00004 -1.02903 D54 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D55 -3.13253 -0.00003 0.00018 -0.00056 -0.00039 -3.13292 D56 0.02444 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D57 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D58 -2.11728 -0.00006 0.00012 -0.00108 -0.00096 -2.11824 D59 1.05165 0.00008 0.00005 0.00087 0.00093 1.05258 D60 -3.11128 0.00006 0.00042 0.00084 0.00126 -3.11003 D61 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07838 D62 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D63 1.16327 0.00006 0.00046 0.00052 0.00098 1.16424 D64 -3.08817 0.00005 0.00033 0.00054 0.00087 -3.08730 D65 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D66 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D67 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.09996 0.00003 -0.00034 0.00044 0.00009 -2.09986 D70 2.10565 0.00004 -0.00029 0.00039 0.00011 2.10575 D71 -2.10564 -0.00004 0.00030 -0.00040 -0.00011 -2.10575 D72 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D73 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D74 2.09997 -0.00003 0.00035 -0.00045 -0.00010 2.09987 D75 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 D76 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D77 0.33117 0.00008 0.00047 0.00184 0.00231 0.33348 D78 -1.78297 0.00003 0.00015 0.00155 0.00170 -1.78127 D79 2.40307 -0.00011 0.00016 0.00003 0.00018 2.40326 D80 -0.33114 -0.00008 -0.00046 -0.00187 -0.00233 -0.33346 D81 1.78301 -0.00003 -0.00015 -0.00157 -0.00172 1.78130 D82 -2.40303 0.00011 -0.00015 -0.00005 -0.00020 -2.40323 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012619 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-3.869400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013820 0.669949 0.665648 2 6 0 0.791906 1.295750 0.025703 3 6 0 -0.432960 0.777438 0.823902 4 6 0 -0.432907 -0.777193 0.824147 5 6 0 0.792002 -1.295677 0.026131 6 6 0 2.013868 -0.669573 0.665870 7 1 0 2.819489 1.276037 1.071683 8 1 0 0.816041 2.389328 0.048066 9 1 0 -0.405923 1.185828 1.838855 10 1 0 -0.405871 -1.185259 1.839231 11 1 0 0.816222 -2.389245 0.048851 12 1 0 2.819584 -1.275468 1.072103 13 6 0 0.694442 0.777097 -1.436013 14 1 0 -0.215163 1.176522 -1.896250 15 1 0 1.540636 1.168125 -2.009629 16 6 0 0.694502 -0.777512 -1.435758 17 1 0 1.540732 -1.168661 -2.009239 18 1 0 -0.215070 -1.177158 -1.895866 19 8 0 -1.690874 1.144919 0.256383 20 8 0 -1.690783 -1.144940 0.256708 21 6 0 -2.296135 -0.000115 -0.306912 22 1 0 -2.176602 -0.000269 -1.403162 23 1 0 -3.364400 -0.000117 -0.057549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.454247 1.551150 0.000000 4 C 2.847071 2.536686 1.554631 0.000000 5 C 2.401147 2.591427 2.536685 1.551147 0.000000 6 C 1.339522 2.401146 2.847066 2.454250 1.514671 7 H 1.086881 2.281568 3.299761 3.854233 3.437673 8 H 2.184570 1.094072 2.181769 3.491279 3.685148 9 H 2.738193 2.175867 1.094369 2.209935 3.298311 10 H 3.267108 3.298327 2.209934 1.094369 2.175873 11 H 3.342655 3.685148 3.491280 2.181769 1.094072 12 H 2.144553 3.437672 3.854227 3.299766 2.281568 13 C 2.483791 1.554063 2.525519 2.965646 2.538459 14 H 3.433410 2.173087 2.757885 3.356334 3.289635 15 H 2.762099 2.172432 3.475142 3.963512 3.282543 16 C 2.872568 2.538458 2.965653 2.525514 1.554065 17 H 3.280140 3.282538 3.963514 3.475137 2.172432 18 H 3.865372 3.289636 3.356345 2.757879 2.173088 19 O 3.757373 2.498032 1.428099 2.366295 3.489154 20 O 4.145496 3.489138 2.366298 1.428103 2.498021 21 C 4.468844 3.365398 2.314033 2.314037 3.365410 22 H 4.721102 3.540249 2.933416 2.933426 3.540278 23 H 5.467837 4.354433 3.158304 3.158304 4.354441 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342656 2.510182 0.000000 9 H 3.267077 3.316621 2.479623 0.000000 10 H 2.738219 4.129172 4.180791 2.371087 0.000000 11 H 2.184568 4.300414 4.778572 4.180777 2.479627 12 H 1.086881 2.551505 4.300414 4.129138 3.316652 13 C 2.872569 3.324651 2.194666 3.478882 3.973506 14 H 3.865373 4.245897 2.512895 3.739985 4.423596 15 H 3.280149 3.337902 2.500096 4.312799 4.913352 16 C 2.483791 3.875550 3.499339 3.973503 3.478883 17 H 2.762093 4.135680 4.173364 4.913340 4.312801 18 H 3.433409 4.902352 4.190689 4.423603 3.739975 19 O 4.145501 4.585333 2.806523 2.038869 3.096187 20 O 3.757370 5.183423 4.338058 3.096213 2.038874 21 C 4.468849 5.449652 3.939681 3.095752 3.095738 22 H 4.721113 5.719680 4.095381 3.879794 3.879794 23 H 5.467840 6.414376 4.816294 3.708827 3.708804 11 12 13 14 15 11 H 0.000000 12 H 2.510180 0.000000 13 C 3.499339 3.875551 0.000000 14 H 4.190688 4.902353 1.094870 0.000000 15 H 4.173367 4.135689 1.094524 1.759476 0.000000 16 C 2.194667 3.324650 1.554609 2.204040 2.197902 17 H 2.500094 3.337894 2.197902 2.931863 2.336787 18 H 2.512895 4.245895 2.204039 2.353680 2.931859 19 O 4.338077 5.183426 2.947750 2.610087 3.946899 20 O 2.806523 4.585337 3.499833 3.493118 4.574782 21 C 3.939705 5.449659 3.289753 2.870700 4.357160 22 H 4.095430 5.719698 2.974604 2.339918 3.943451 23 H 4.816311 6.414381 4.356423 3.831840 5.406920 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759478 0.000000 19 O 3.499872 4.574820 3.493167 0.000000 20 O 2.947716 3.946868 2.610046 2.289860 0.000000 21 C 3.289765 4.357174 2.870720 1.412355 1.412354 22 H 2.974628 3.943481 2.339965 2.074000 2.073996 23 H 4.356431 5.406931 3.831855 2.051914 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018638 0.669786 -0.669522 2 6 0 -0.797434 1.295716 -0.028351 3 6 0 0.428307 0.777330 -0.825158 4 6 0 0.428303 -0.777301 -0.825186 5 6 0 -0.797448 -1.295711 -0.028415 6 6 0 -2.018645 -0.669736 -0.669556 7 1 0 -2.823890 1.275792 -1.076508 8 1 0 -0.821578 2.389289 -0.050892 9 1 0 0.402349 1.185577 -1.840197 10 1 0 0.402371 -1.185510 -1.840241 11 1 0 -0.821609 -2.389283 -0.051008 12 1 0 -2.823904 -1.275713 -1.076571 13 6 0 -0.701525 0.777271 1.433542 14 1 0 0.207571 1.176788 1.894702 15 1 0 -1.548348 1.168352 2.006193 16 6 0 -0.701537 -0.777339 1.433505 17 1 0 -1.548370 -1.168435 2.006130 18 1 0 0.207552 -1.176892 1.894647 19 8 0 1.685598 1.144930 -0.256339 20 8 0 1.685580 -1.144930 -0.256342 21 6 0 2.290289 -0.000006 0.307768 22 1 0 2.169577 -0.000010 1.403888 23 1 0 3.358821 -0.000009 0.059554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115070 1.1809871 1.0821749 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651639380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000586 -0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000069567 0.000046317 -0.000038310 2 6 0.000070863 -0.000032755 0.000026672 3 6 -0.000051887 0.000087761 0.000019862 4 6 -0.000054099 -0.000087931 0.000019096 5 6 0.000072072 0.000032996 0.000025740 6 6 -0.000069402 -0.000046268 -0.000038276 7 1 -0.000000502 0.000008700 0.000004486 8 1 -0.000000141 -0.000013246 -0.000003717 9 1 -0.000019602 -0.000013992 -0.000027485 10 1 -0.000019152 0.000013590 -0.000027617 11 1 -0.000000416 0.000013218 -0.000003594 12 1 -0.000000578 -0.000008739 0.000004623 13 6 0.000002748 -0.000059103 -0.000022099 14 1 0.000043293 0.000008663 0.000009997 15 1 -0.000010285 0.000010702 -0.000020174 16 6 0.000002964 0.000059148 -0.000021166 17 1 -0.000010376 -0.000010779 -0.000020393 18 1 0.000043203 -0.000008815 0.000009768 19 8 0.000071857 0.000088737 0.000082902 20 8 0.000072556 -0.000088767 0.000084839 21 6 -0.000226533 0.000000763 -0.000206839 22 1 0.000059433 0.000000126 0.000115650 23 1 0.000093550 -0.000000326 0.000026034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226533 RMS 0.000057691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109312 RMS 0.000024707 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= -3.81D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2789D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05827 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08772 0.08870 0.09288 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14564 0.15988 Eigenvalues --- 0.16321 0.19028 0.20659 0.23363 0.24196 Eigenvalues --- 0.25473 0.25786 0.27743 0.27808 0.28783 Eigenvalues --- 0.29799 0.32398 0.32907 0.32938 0.32944 Eigenvalues --- 0.33155 0.33157 0.33286 0.33354 0.33851 Eigenvalues --- 0.34709 0.35319 0.36086 0.36216 0.36704 Eigenvalues --- 0.37078 0.39332 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99406262D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01432 -0.01443 -0.00779 0.00790 Iteration 1 RMS(Cart)= 0.00021659 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R8 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R9 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R10 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R11 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R12 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R14 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R15 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.66896 0.00009 0.00013 0.00018 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00008 -0.00003 -0.00022 -0.00026 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A11 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98785 0.00001 0.00001 0.00010 0.00011 1.98797 A13 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A14 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A15 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A16 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A17 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A18 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A19 1.91033 0.00001 0.00002 0.00009 0.00011 1.91045 A20 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A21 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A22 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A23 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A24 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A25 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A26 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A27 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A30 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D2 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D3 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D4 -2.12766 0.00002 0.00004 0.00027 0.00032 -2.12734 D5 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D6 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D9 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D12 1.17197 -0.00001 0.00008 -0.00019 -0.00010 1.17187 D13 -3.01930 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D14 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D15 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D16 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D17 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D18 -3.08304 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D19 -0.99112 -0.00002 0.00000 -0.00011 -0.00011 -0.99122 D20 3.08730 0.00001 0.00008 0.00005 0.00013 3.08742 D21 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D22 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D23 1.07838 0.00001 0.00003 0.00008 0.00010 1.07848 D24 3.11002 -0.00001 -0.00002 -0.00013 -0.00015 3.10987 D25 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D26 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D27 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D28 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.12167 0.00000 0.00006 0.00000 0.00006 2.12173 D31 -2.14029 -0.00001 -0.00001 -0.00010 -0.00011 -2.14041 D32 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D33 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D34 2.02125 -0.00001 -0.00007 -0.00012 -0.00019 2.02106 D35 2.14033 0.00001 0.00001 0.00008 0.00009 2.14043 D36 -2.02119 0.00001 0.00007 0.00009 0.00016 -2.02103 D37 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D38 1.89044 -0.00001 0.00003 -0.00032 -0.00029 1.89015 D39 -0.19969 0.00000 0.00003 -0.00027 -0.00024 -0.19993 D40 -2.27794 0.00000 -0.00001 -0.00018 -0.00019 -2.27813 D41 0.97519 0.00000 0.00000 0.00012 0.00012 0.97530 D42 3.11039 0.00000 0.00000 0.00006 0.00006 3.11044 D43 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D44 -1.17199 0.00001 -0.00008 0.00020 0.00011 -1.17188 D45 0.96321 0.00000 -0.00009 0.00014 0.00005 0.96326 D46 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D47 3.01927 0.00002 0.00002 0.00015 0.00017 3.01945 D48 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D49 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D50 0.19964 0.00000 -0.00003 0.00030 0.00027 0.19991 D51 -1.89049 0.00001 -0.00003 0.00034 0.00031 -1.89017 D52 2.27789 0.00000 0.00001 0.00021 0.00021 2.27811 D53 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D54 2.12767 -0.00002 -0.00004 -0.00028 -0.00032 2.12735 D55 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D56 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D57 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D58 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D59 1.05258 0.00001 0.00003 -0.00002 0.00000 1.05258 D60 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D61 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D62 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D63 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D64 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D65 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D66 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D67 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D70 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D71 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D72 2.07757 -0.00001 -0.00002 -0.00015 -0.00016 2.07741 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D77 0.33348 -0.00001 -0.00006 0.00049 0.00043 0.33391 D78 -1.78127 0.00004 0.00004 0.00081 0.00085 -1.78042 D79 2.40326 -0.00002 -0.00021 0.00039 0.00018 2.40343 D80 -0.33346 0.00000 0.00006 -0.00050 -0.00044 -0.33390 D81 1.78130 -0.00004 -0.00004 -0.00082 -0.00086 1.78043 D82 -2.40323 0.00002 0.00021 -0.00040 -0.00019 -2.40342 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.334012D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5546 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,19) 1.4281 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5511 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0944 -DE/DX = 0.0 ! ! R12 R(4,20) 1.4281 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5147 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5541 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6976 -DE/DX = 0.0 ! ! A3 A(6,1,7) 123.8866 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.3532 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.7395 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.0651 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9316 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.8423 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.7443 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.524 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.4533 -DE/DX = 0.0 ! ! A12 A(2,3,19) 113.8956 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.9024 -DE/DX = 0.0 ! ! A14 A(4,3,19) 104.9167 -DE/DX = 0.0 ! ! A15 A(9,3,19) 107.1151 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5241 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.9023 -DE/DX = 0.0 ! ! A18 A(3,4,20) 104.9167 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.454 -DE/DX = 0.0 ! ! A20 A(5,4,20) 113.8948 -DE/DX = 0.0 ! ! A21 A(10,4,20) 107.1151 -DE/DX = 0.0 ! ! A22 A(4,5,6) 106.3536 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.9318 -DE/DX = 0.0 ! ! A24 A(4,5,16) 108.8421 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.7394 -DE/DX = 0.0 ! ! A26 A(6,5,16) 108.065 -DE/DX = 0.0 ! ! A27 A(11,5,16) 110.7441 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4098 -DE/DX = 0.0 ! ! A29 A(1,6,12) 123.8866 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6975 -DE/DX = 0.0 ! ! A31 A(2,13,14) 109.0098 -DE/DX = 0.0 ! ! A32 A(2,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(2,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9575 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4024 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9353 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.4863 -DE/DX = 0.0 ! ! A38 A(5,16,17) 108.9786 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.0097 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9353 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4024 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9578 -DE/DX = 0.0 ! ! A43 A(3,19,21) 109.1083 -DE/DX = 0.0 ! ! A44 A(4,20,21) 109.1083 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3196 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4961 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0666 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4959 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0671 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 58.9591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.5027 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.7681 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -121.9061 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3625 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 121.3666 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.1129 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.113 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -55.8751 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.1487 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -172.9931 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.2128 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -55.189 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 64.6692 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 60.3312 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -176.645 -DE/DX = 0.0 ! ! D19 D(13,2,3,19) -56.7868 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 176.889 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -66.7066 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) 54.794 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 61.7867 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) 178.1911 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) -60.3083 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) -59.172 -DE/DX = 0.0 ! ! D27 D(8,2,13,15) 57.2324 -DE/DX = 0.0 ! ! D28 D(8,2,13,16) 178.733 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0008 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 121.5627 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) -122.6298 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -121.5603 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0016 -DE/DX = 0.0 ! ! D34 D(9,3,4,20) 115.8092 -DE/DX = 0.0 ! ! D35 D(19,3,4,5) 122.6321 -DE/DX = 0.0 ! ! D36 D(19,3,4,10) -115.8059 -DE/DX = 0.0 ! ! D37 D(19,3,4,20) 0.0016 -DE/DX = 0.0 ! ! D38 D(2,3,19,21) 108.3145 -DE/DX = 0.0 ! ! D39 D(4,3,19,21) -11.4414 -DE/DX = 0.0 ! ! D40 D(9,3,19,21) -130.5163 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 55.874 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) 178.2119 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) -60.3322 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -67.1502 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 55.1877 -DE/DX = 0.0 ! ! D46 D(10,4,5,16) 176.6436 -DE/DX = 0.0 ! ! D47 D(20,4,5,6) 172.9916 -DE/DX = 0.0 ! ! D48 D(20,4,5,11) -64.6705 -DE/DX = 0.0 ! ! D49 D(20,4,5,16) 56.7853 -DE/DX = 0.0 ! ! D50 D(3,4,20,21) 11.4387 -DE/DX = 0.0 ! ! D51 D(5,4,20,21) -108.3169 -DE/DX = 0.0 ! ! D52 D(10,4,20,21) 130.5135 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -58.9591 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 121.9065 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) -179.5032 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 1.3624 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) 57.7679 -DE/DX = 0.0 ! ! D58 D(16,5,6,12) -121.3664 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) 60.3082 -DE/DX = 0.0 ! ! D60 D(4,5,16,17) -178.1913 -DE/DX = 0.0 ! ! D61 D(4,5,16,18) -61.7867 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) -54.7943 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 66.7062 -DE/DX = 0.0 ! ! D64 D(6,5,16,18) -176.8892 -DE/DX = 0.0 ! ! D65 D(11,5,16,13) -178.733 -DE/DX = 0.0 ! ! D66 D(11,5,16,17) -57.2325 -DE/DX = 0.0 ! ! D67 D(11,5,16,18) 59.1721 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0002 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) -120.3133 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) 120.6508 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -120.6505 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 119.036 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.3139 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) 0.0004 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -119.0355 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) 19.1071 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) -102.0594 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) 137.6964 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -19.106 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) 102.0607 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) -137.695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013820 0.669949 0.665648 2 6 0 0.791906 1.295750 0.025703 3 6 0 -0.432960 0.777438 0.823902 4 6 0 -0.432907 -0.777193 0.824147 5 6 0 0.792002 -1.295677 0.026131 6 6 0 2.013868 -0.669573 0.665870 7 1 0 2.819489 1.276037 1.071683 8 1 0 0.816041 2.389328 0.048066 9 1 0 -0.405923 1.185828 1.838855 10 1 0 -0.405871 -1.185259 1.839231 11 1 0 0.816222 -2.389245 0.048851 12 1 0 2.819584 -1.275468 1.072103 13 6 0 0.694442 0.777097 -1.436013 14 1 0 -0.215163 1.176522 -1.896250 15 1 0 1.540636 1.168125 -2.009629 16 6 0 0.694502 -0.777512 -1.435758 17 1 0 1.540732 -1.168661 -2.009239 18 1 0 -0.215070 -1.177158 -1.895866 19 8 0 -1.690874 1.144919 0.256383 20 8 0 -1.690783 -1.144940 0.256708 21 6 0 -2.296135 -0.000115 -0.306912 22 1 0 -2.176602 -0.000269 -1.403162 23 1 0 -3.364400 -0.000117 -0.057549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.454247 1.551150 0.000000 4 C 2.847071 2.536686 1.554631 0.000000 5 C 2.401147 2.591427 2.536685 1.551147 0.000000 6 C 1.339522 2.401146 2.847066 2.454250 1.514671 7 H 1.086881 2.281568 3.299761 3.854233 3.437673 8 H 2.184570 1.094072 2.181769 3.491279 3.685148 9 H 2.738193 2.175867 1.094369 2.209935 3.298311 10 H 3.267108 3.298327 2.209934 1.094369 2.175873 11 H 3.342655 3.685148 3.491280 2.181769 1.094072 12 H 2.144553 3.437672 3.854227 3.299766 2.281568 13 C 2.483791 1.554063 2.525519 2.965646 2.538459 14 H 3.433410 2.173087 2.757885 3.356334 3.289635 15 H 2.762099 2.172432 3.475142 3.963512 3.282543 16 C 2.872568 2.538458 2.965653 2.525514 1.554065 17 H 3.280140 3.282538 3.963514 3.475137 2.172432 18 H 3.865372 3.289636 3.356345 2.757879 2.173088 19 O 3.757373 2.498032 1.428099 2.366295 3.489154 20 O 4.145496 3.489138 2.366298 1.428103 2.498021 21 C 4.468844 3.365398 2.314033 2.314037 3.365410 22 H 4.721102 3.540249 2.933416 2.933426 3.540278 23 H 5.467837 4.354433 3.158304 3.158304 4.354441 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342656 2.510182 0.000000 9 H 3.267077 3.316621 2.479623 0.000000 10 H 2.738219 4.129172 4.180791 2.371087 0.000000 11 H 2.184568 4.300414 4.778572 4.180777 2.479627 12 H 1.086881 2.551505 4.300414 4.129138 3.316652 13 C 2.872569 3.324651 2.194666 3.478882 3.973506 14 H 3.865373 4.245897 2.512895 3.739985 4.423596 15 H 3.280149 3.337902 2.500096 4.312799 4.913352 16 C 2.483791 3.875550 3.499339 3.973503 3.478883 17 H 2.762093 4.135680 4.173364 4.913340 4.312801 18 H 3.433409 4.902352 4.190689 4.423603 3.739975 19 O 4.145501 4.585333 2.806523 2.038869 3.096187 20 O 3.757370 5.183423 4.338058 3.096213 2.038874 21 C 4.468849 5.449652 3.939681 3.095752 3.095738 22 H 4.721113 5.719680 4.095381 3.879794 3.879794 23 H 5.467840 6.414376 4.816294 3.708827 3.708804 11 12 13 14 15 11 H 0.000000 12 H 2.510180 0.000000 13 C 3.499339 3.875551 0.000000 14 H 4.190688 4.902353 1.094870 0.000000 15 H 4.173367 4.135689 1.094524 1.759476 0.000000 16 C 2.194667 3.324650 1.554609 2.204040 2.197902 17 H 2.500094 3.337894 2.197902 2.931863 2.336787 18 H 2.512895 4.245895 2.204039 2.353680 2.931859 19 O 4.338077 5.183426 2.947750 2.610087 3.946899 20 O 2.806523 4.585337 3.499833 3.493118 4.574782 21 C 3.939705 5.449659 3.289753 2.870700 4.357160 22 H 4.095430 5.719698 2.974604 2.339918 3.943451 23 H 4.816311 6.414381 4.356423 3.831840 5.406920 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759478 0.000000 19 O 3.499872 4.574820 3.493167 0.000000 20 O 2.947716 3.946868 2.610046 2.289860 0.000000 21 C 3.289765 4.357174 2.870720 1.412355 1.412354 22 H 2.974628 3.943481 2.339965 2.074000 2.073996 23 H 4.356431 5.406931 3.831855 2.051914 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018638 0.669786 -0.669522 2 6 0 -0.797434 1.295716 -0.028351 3 6 0 0.428307 0.777330 -0.825158 4 6 0 0.428303 -0.777301 -0.825186 5 6 0 -0.797448 -1.295711 -0.028415 6 6 0 -2.018645 -0.669736 -0.669556 7 1 0 -2.823890 1.275792 -1.076508 8 1 0 -0.821578 2.389289 -0.050892 9 1 0 0.402349 1.185577 -1.840197 10 1 0 0.402371 -1.185510 -1.840241 11 1 0 -0.821609 -2.389283 -0.051008 12 1 0 -2.823904 -1.275713 -1.076571 13 6 0 -0.701525 0.777271 1.433542 14 1 0 0.207571 1.176788 1.894702 15 1 0 -1.548348 1.168352 2.006193 16 6 0 -0.701537 -0.777339 1.433505 17 1 0 -1.548370 -1.168435 2.006130 18 1 0 0.207552 -1.176892 1.894647 19 8 0 1.685598 1.144930 -0.256339 20 8 0 1.685580 -1.144930 -0.256342 21 6 0 2.290289 -0.000006 0.307768 22 1 0 2.169577 -0.000010 1.403888 23 1 0 3.358821 -0.000009 0.059554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115070 1.1809871 1.0821749 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345814 -0.033692 -0.017402 -0.051475 0.654522 2 C 0.345814 5.070551 0.347115 -0.048202 0.009581 -0.051474 3 C -0.033692 0.347115 4.895962 0.330848 -0.048201 -0.017402 4 C -0.017402 -0.048202 0.330848 4.895966 0.347115 -0.033692 5 C -0.051475 0.009581 -0.048201 0.347115 5.070547 0.345817 6 C 0.654522 -0.051474 -0.017402 -0.033692 0.345817 4.978396 7 H 0.366283 -0.041981 0.002220 0.000008 0.005506 -0.047069 8 H -0.035311 0.370090 -0.036973 0.005517 -0.000011 0.006776 9 H 0.002431 -0.063394 0.375349 -0.036496 0.003266 0.001584 10 H 0.001584 0.003266 -0.036497 0.375349 -0.063393 0.002431 11 H 0.006776 -0.000011 0.005516 -0.036973 0.370090 -0.035311 12 H -0.047069 0.005506 0.000008 0.002220 -0.041981 0.366283 13 C -0.025714 0.345633 -0.025785 -0.024581 -0.039856 -0.033367 14 H 0.005132 -0.033510 -0.009894 0.002526 0.001503 0.000880 15 H -0.004798 -0.030500 0.004510 0.000201 0.001613 0.002125 16 C -0.033367 -0.039855 -0.024581 -0.025786 0.345633 -0.025715 17 H 0.002125 0.001613 0.000201 0.004510 -0.030500 -0.004798 18 H 0.000880 0.001503 0.002526 -0.009894 -0.033509 0.005132 19 O 0.002474 -0.045175 0.227050 -0.032039 -0.001098 0.000846 20 O 0.000846 -0.001099 -0.032038 0.227049 -0.045176 0.002474 21 C -0.000127 0.001076 -0.057771 -0.057772 0.001076 -0.000127 22 H -0.000110 0.002675 0.002012 0.002012 0.002675 -0.000110 23 H 0.000015 -0.000426 0.002830 0.002830 -0.000426 0.000015 7 8 9 10 11 12 1 C 0.366283 -0.035311 0.002431 0.001584 0.006776 -0.047069 2 C -0.041981 0.370090 -0.063394 0.003266 -0.000011 0.005506 3 C 0.002220 -0.036973 0.375349 -0.036497 0.005516 0.000008 4 C 0.000008 0.005517 -0.036496 0.375349 -0.036973 0.002220 5 C 0.005506 -0.000011 0.003266 -0.063393 0.370090 -0.041981 6 C -0.047069 0.006776 0.001584 0.002431 -0.035311 0.366283 7 H 0.592960 -0.005881 0.000333 0.000010 -0.000131 -0.006582 8 H -0.005881 0.610101 -0.004994 -0.000168 0.000000 -0.000131 9 H 0.000333 -0.004994 0.615008 -0.006017 -0.000168 0.000010 10 H 0.000010 -0.000168 -0.006017 0.615008 -0.004994 0.000333 11 H -0.000131 0.000000 -0.000168 -0.004994 0.610101 -0.005881 12 H -0.006582 -0.000131 0.000010 0.000333 -0.005881 0.592960 13 C 0.003483 -0.040577 0.006121 0.000110 0.005162 -0.000176 14 H -0.000181 -0.001200 0.000255 -0.000040 -0.000134 0.000019 15 H 0.000493 -0.002393 -0.000159 0.000008 -0.000145 -0.000003 16 C -0.000176 0.005162 0.000110 0.006121 -0.040577 0.003483 17 H -0.000003 -0.000145 0.000008 -0.000159 -0.002393 0.000493 18 H 0.000019 -0.000134 -0.000040 0.000255 -0.001201 -0.000181 19 O -0.000051 0.000839 -0.042461 0.002697 -0.000074 0.000003 20 O 0.000003 -0.000074 0.002697 -0.042461 0.000839 -0.000051 21 C 0.000001 -0.000360 0.005694 0.005694 -0.000360 0.000001 22 H 0.000000 0.000073 -0.000608 -0.000608 0.000073 0.000000 23 H 0.000000 -0.000002 0.000248 0.000248 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.025714 0.005132 -0.004798 -0.033367 0.002125 0.000880 2 C 0.345633 -0.033510 -0.030500 -0.039855 0.001613 0.001503 3 C -0.025785 -0.009894 0.004510 -0.024581 0.000201 0.002526 4 C -0.024581 0.002526 0.000201 -0.025786 0.004510 -0.009894 5 C -0.039856 0.001503 0.001613 0.345633 -0.030500 -0.033509 6 C -0.033367 0.000880 0.002125 -0.025715 -0.004798 0.005132 7 H 0.003483 -0.000181 0.000493 -0.000176 -0.000003 0.000019 8 H -0.040577 -0.001200 -0.002393 0.005162 -0.000145 -0.000134 9 H 0.006121 0.000255 -0.000159 0.000110 0.000008 -0.000040 10 H 0.000110 -0.000040 0.000008 0.006121 -0.000159 0.000255 11 H 0.005162 -0.000134 -0.000145 -0.040577 -0.002393 -0.001201 12 H -0.000176 0.000019 -0.000003 0.003483 0.000493 -0.000181 13 C 5.086299 0.362107 0.368588 0.357692 -0.030335 -0.032808 14 H 0.362107 0.587264 -0.035696 -0.032809 0.004162 -0.009996 15 H 0.368588 -0.035696 0.591210 -0.030335 -0.010652 0.004162 16 C 0.357692 -0.032809 -0.030335 5.086299 0.368588 0.362107 17 H -0.030335 0.004162 -0.010652 0.368588 0.591211 -0.035696 18 H -0.032808 -0.009996 0.004162 0.362107 -0.035696 0.587262 19 O -0.001633 0.009462 0.000158 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.000158 0.009463 21 C 0.000601 -0.000480 0.000015 0.000601 0.000015 -0.000480 22 H -0.001134 0.000190 0.000022 -0.001133 0.000022 0.000190 23 H 0.000148 0.000119 -0.000002 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 3 C 0.227050 -0.032038 -0.057771 0.002012 0.002830 4 C -0.032039 0.227049 -0.057772 0.002012 0.002830 5 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 6 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 7 H -0.000051 0.000003 0.000001 0.000000 0.000000 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 H -0.042461 0.002697 0.005694 -0.000608 0.000248 10 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 C -0.001633 0.000883 0.000601 -0.001134 0.000148 14 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000389 0.009463 -0.000480 0.000190 0.000119 19 O 8.257472 -0.048509 0.264208 -0.053405 -0.033600 20 O -0.048509 8.257476 0.264208 -0.053406 -0.033599 21 C 0.264208 0.264208 4.641963 0.352788 0.373223 22 H -0.053405 -0.053406 0.352788 0.701782 -0.073481 23 H -0.033600 -0.033599 0.373223 -0.073481 0.617884 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C 0.126688 4 C 0.126687 5 C -0.148796 6 C -0.118214 7 H 0.130735 8 H 0.129801 9 H 0.141226 10 H 0.141226 11 H 0.129801 12 H 0.130735 13 C -0.280860 14 H 0.150711 15 H 0.141596 16 C -0.280859 17 H 0.141596 18 H 0.150712 19 O -0.507638 20 O -0.507639 21 C 0.206313 22 H 0.119481 23 H 0.143712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018996 3 C 0.267914 4 C 0.267913 5 C -0.018995 6 C 0.012520 13 C 0.011447 16 C 0.011449 19 O -0.507638 20 O -0.507639 21 C 0.469506 Electronic spatial extent (au): = 1323.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0002 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0002 XXZ= 1.5952 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6950 YYYY= -446.1380 ZZZZ= -383.2133 XXXY= -0.0007 XXXZ= 18.3471 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0003 XXYY= -234.1624 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0001 YYXZ= 4.0966 ZZXY= 0.0002 N-N= 6.768651639380D+02 E-N=-2.518922539401D+03 KE= 4.960157387894D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C9H12O2|OHC15|24-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,2.0138196504,0.6699489124,0.66564 80678|C,0.7919063094,1.2957502212,0.0257031198|C,-0.4329600557,0.77743 76693,0.8239017698|C,-0.4329069813,-0.7771932809,0.8241474875|C,0.7920 018154,-1.2956766731,0.0261309947|C,2.0138681925,-0.6695731334,0.66587 03686|H,2.8194893059,1.2760373049,1.0716826214|H,0.8160411061,2.389327 5627,0.0480655802|H,-0.4059229571,1.1858280754,1.83885461|H,-0.4058706 024,-1.1852593019,1.8392308539|H,0.8162219973,-2.3892446695,0.04885102 23|H,2.8195838016,-1.2754677534,1.0721028575|C,0.6944416165,0.77709738 53,-1.4360126841|H,-0.2151630185,1.1765220591,-1.8962502255|H,1.540636 0227,1.1681250807,-2.0096290095|C,0.694502461,-0.7775118161,-1.4357575 991|H,1.5407317213,-1.1686613992,-2.0092389119|H,-0.2150696679,-1.1771 580893,-1.8958655264|O,-1.6908741427,1.1449192476,0.2563834341|O,-1.69 07833715,-1.1449404824,0.2567077225|C,-2.2961351881,-0.0001153787,-0.3 069122543|H,-2.1766021378,-0.0002686416,-1.4031617|H,-3.364399877,-0.0 00116899,-0.0575485994||Version=EM64W-G09RevD.01|State=1-A|HF=-500.584 88|RMSD=8.125e-009|RMSF=5.769e-005|Dipole=0.5490641,0.0000141,-0.04269 63|Quadrupole=0.3166422,-1.3378093,1.021167,0.0003276,1.6735342,0.0003 598|PG=C01 [X(C9H12O2)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 18 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:51:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138196504,0.6699489124,0.6656480678 C,0,0.7919063094,1.2957502212,0.0257031198 C,0,-0.4329600557,0.7774376693,0.8239017698 C,0,-0.4329069813,-0.7771932809,0.8241474875 C,0,0.7920018154,-1.2956766731,0.0261309947 C,0,2.0138681925,-0.6695731334,0.6658703686 H,0,2.8194893059,1.2760373049,1.0716826214 H,0,0.8160411061,2.3893275627,0.0480655802 H,0,-0.4059229571,1.1858280754,1.83885461 H,0,-0.4058706024,-1.1852593019,1.8392308539 H,0,0.8162219973,-2.3892446695,0.0488510223 H,0,2.8195838016,-1.2754677534,1.0721028575 C,0,0.6944416165,0.7770973853,-1.4360126841 H,0,-0.2151630185,1.1765220591,-1.8962502255 H,0,1.5406360227,1.1681250807,-2.0096290095 C,0,0.694502461,-0.7775118161,-1.4357575991 H,0,1.5407317213,-1.1686613992,-2.0092389119 H,0,-0.2150696679,-1.1771580893,-1.8958655264 O,0,-1.6908741427,1.1449192476,0.2563834341 O,0,-1.6907833715,-1.1449404824,0.2567077225 C,0,-2.2961351881,-0.0001153787,-0.3069122543 H,0,-2.1766021378,-0.0002686416,-1.4031617 H,0,-3.364399877,-0.000116899,-0.0575485994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5546 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.4281 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.4281 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5541 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.8866 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.3532 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.7395 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.0651 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 108.8423 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.524 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.4533 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 113.8956 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 111.9024 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 104.9167 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 107.1151 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.5241 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.9023 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 104.9167 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.454 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 113.8948 calculate D2E/DX2 analytically ! ! A21 A(10,4,20) 107.1151 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 106.3536 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.9318 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 108.8421 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.7394 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 108.065 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 110.7441 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 123.8866 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6975 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 109.0098 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9575 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4024 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9353 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 108.9786 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 109.0097 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9353 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.4024 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9578 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 109.1083 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 109.1083 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4961 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0666 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4959 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0671 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.9591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5027 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -57.7681 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -121.9061 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.3625 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 121.3666 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.1129 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.113 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -55.8751 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 67.1487 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -172.9931 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.2128 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -55.189 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,19) 64.6692 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 60.3312 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -176.645 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,19) -56.7868 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 176.889 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -66.7066 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,16) 54.794 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) 61.7867 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,15) 178.1911 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,16) -60.3083 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) -59.172 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,16) 178.733 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 121.5627 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) -122.6298 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -121.5603 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0016 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,20) 115.8092 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,5) 122.6321 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,10) -115.8059 calculate D2E/DX2 analytically ! ! D37 D(19,3,4,20) 0.0016 calculate D2E/DX2 analytically ! ! D38 D(2,3,19,21) 108.3145 calculate D2E/DX2 analytically ! ! D39 D(4,3,19,21) -11.4414 calculate D2E/DX2 analytically ! ! D40 D(9,3,19,21) -130.5163 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 55.874 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) 178.2119 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) -60.3322 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -67.1502 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 55.1877 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,16) 176.6436 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,6) 172.9916 calculate D2E/DX2 analytically ! ! D48 D(20,4,5,11) -64.6705 calculate D2E/DX2 analytically ! ! D49 D(20,4,5,16) 56.7853 calculate D2E/DX2 analytically ! ! D50 D(3,4,20,21) 11.4387 calculate D2E/DX2 analytically ! ! D51 D(5,4,20,21) -108.3169 calculate D2E/DX2 analytically ! ! D52 D(10,4,20,21) 130.5135 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -58.9591 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 121.9065 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) -179.5032 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 1.3624 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) 57.7679 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,12) -121.3664 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) 60.3082 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,17) -178.1913 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,18) -61.7867 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) -54.7943 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,17) 66.7062 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,18) -176.8892 calculate D2E/DX2 analytically ! ! D65 D(11,5,16,13) -178.733 calculate D2E/DX2 analytically ! ! D66 D(11,5,16,17) -57.2325 calculate D2E/DX2 analytically ! ! D67 D(11,5,16,18) 59.1721 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) -120.3133 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) 120.6508 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -120.6505 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 119.036 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.3139 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) 0.0004 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -119.0355 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 19.1071 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) -102.0594 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) 137.6964 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -19.106 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) 102.0607 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) -137.695 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 2.013820 0.669949 0.665648 2 6 0 0.791906 1.295750 0.025703 3 6 0 -0.432960 0.777438 0.823902 4 6 0 -0.432907 -0.777193 0.824147 5 6 0 0.792002 -1.295677 0.026131 6 6 0 2.013868 -0.669573 0.665870 7 1 0 2.819489 1.276037 1.071683 8 1 0 0.816041 2.389328 0.048066 9 1 0 -0.405923 1.185828 1.838855 10 1 0 -0.405871 -1.185259 1.839231 11 1 0 0.816222 -2.389245 0.048851 12 1 0 2.819584 -1.275468 1.072103 13 6 0 0.694442 0.777097 -1.436013 14 1 0 -0.215163 1.176522 -1.896250 15 1 0 1.540636 1.168125 -2.009629 16 6 0 0.694502 -0.777512 -1.435758 17 1 0 1.540732 -1.168661 -2.009239 18 1 0 -0.215070 -1.177158 -1.895866 19 8 0 -1.690874 1.144919 0.256383 20 8 0 -1.690783 -1.144940 0.256708 21 6 0 -2.296135 -0.000115 -0.306912 22 1 0 -2.176602 -0.000269 -1.403162 23 1 0 -3.364400 -0.000117 -0.057549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.454247 1.551150 0.000000 4 C 2.847071 2.536686 1.554631 0.000000 5 C 2.401147 2.591427 2.536685 1.551147 0.000000 6 C 1.339522 2.401146 2.847066 2.454250 1.514671 7 H 1.086881 2.281568 3.299761 3.854233 3.437673 8 H 2.184570 1.094072 2.181769 3.491279 3.685148 9 H 2.738193 2.175867 1.094369 2.209935 3.298311 10 H 3.267108 3.298327 2.209934 1.094369 2.175873 11 H 3.342655 3.685148 3.491280 2.181769 1.094072 12 H 2.144553 3.437672 3.854227 3.299766 2.281568 13 C 2.483791 1.554063 2.525519 2.965646 2.538459 14 H 3.433410 2.173087 2.757885 3.356334 3.289635 15 H 2.762099 2.172432 3.475142 3.963512 3.282543 16 C 2.872568 2.538458 2.965653 2.525514 1.554065 17 H 3.280140 3.282538 3.963514 3.475137 2.172432 18 H 3.865372 3.289636 3.356345 2.757879 2.173088 19 O 3.757373 2.498032 1.428099 2.366295 3.489154 20 O 4.145496 3.489138 2.366298 1.428103 2.498021 21 C 4.468844 3.365398 2.314033 2.314037 3.365410 22 H 4.721102 3.540249 2.933416 2.933426 3.540278 23 H 5.467837 4.354433 3.158304 3.158304 4.354441 6 7 8 9 10 6 C 0.000000 7 H 2.144553 0.000000 8 H 3.342656 2.510182 0.000000 9 H 3.267077 3.316621 2.479623 0.000000 10 H 2.738219 4.129172 4.180791 2.371087 0.000000 11 H 2.184568 4.300414 4.778572 4.180777 2.479627 12 H 1.086881 2.551505 4.300414 4.129138 3.316652 13 C 2.872569 3.324651 2.194666 3.478882 3.973506 14 H 3.865373 4.245897 2.512895 3.739985 4.423596 15 H 3.280149 3.337902 2.500096 4.312799 4.913352 16 C 2.483791 3.875550 3.499339 3.973503 3.478883 17 H 2.762093 4.135680 4.173364 4.913340 4.312801 18 H 3.433409 4.902352 4.190689 4.423603 3.739975 19 O 4.145501 4.585333 2.806523 2.038869 3.096187 20 O 3.757370 5.183423 4.338058 3.096213 2.038874 21 C 4.468849 5.449652 3.939681 3.095752 3.095738 22 H 4.721113 5.719680 4.095381 3.879794 3.879794 23 H 5.467840 6.414376 4.816294 3.708827 3.708804 11 12 13 14 15 11 H 0.000000 12 H 2.510180 0.000000 13 C 3.499339 3.875551 0.000000 14 H 4.190688 4.902353 1.094870 0.000000 15 H 4.173367 4.135689 1.094524 1.759476 0.000000 16 C 2.194667 3.324650 1.554609 2.204040 2.197902 17 H 2.500094 3.337894 2.197902 2.931863 2.336787 18 H 2.512895 4.245895 2.204039 2.353680 2.931859 19 O 4.338077 5.183426 2.947750 2.610087 3.946899 20 O 2.806523 4.585337 3.499833 3.493118 4.574782 21 C 3.939705 5.449659 3.289753 2.870700 4.357160 22 H 4.095430 5.719698 2.974604 2.339918 3.943451 23 H 4.816311 6.414381 4.356423 3.831840 5.406920 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094869 1.759478 0.000000 19 O 3.499872 4.574820 3.493167 0.000000 20 O 2.947716 3.946868 2.610046 2.289860 0.000000 21 C 3.289765 4.357174 2.870720 1.412355 1.412354 22 H 2.974628 3.943481 2.339965 2.074000 2.073996 23 H 4.356431 5.406931 3.831855 2.051914 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018638 0.669786 -0.669522 2 6 0 -0.797434 1.295716 -0.028351 3 6 0 0.428307 0.777330 -0.825158 4 6 0 0.428303 -0.777301 -0.825186 5 6 0 -0.797448 -1.295711 -0.028415 6 6 0 -2.018645 -0.669736 -0.669556 7 1 0 -2.823890 1.275792 -1.076508 8 1 0 -0.821578 2.389289 -0.050892 9 1 0 0.402349 1.185577 -1.840197 10 1 0 0.402371 -1.185510 -1.840241 11 1 0 -0.821609 -2.389283 -0.051008 12 1 0 -2.823904 -1.275713 -1.076571 13 6 0 -0.701525 0.777271 1.433542 14 1 0 0.207571 1.176788 1.894702 15 1 0 -1.548348 1.168352 2.006193 16 6 0 -0.701537 -0.777339 1.433505 17 1 0 -1.548370 -1.168435 2.006130 18 1 0 0.207552 -1.176892 1.894647 19 8 0 1.685598 1.144930 -0.256339 20 8 0 1.685580 -1.144930 -0.256342 21 6 0 2.290289 -0.000006 0.307768 22 1 0 2.169577 -0.000010 1.403888 23 1 0 3.358821 -0.000009 0.059554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115070 1.1809871 1.0821749 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651639380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Exo_fromScratch\Exo_Product_B3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879984 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-13 5.98D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345814 -0.033692 -0.017402 -0.051475 0.654522 2 C 0.345814 5.070552 0.347115 -0.048202 0.009581 -0.051474 3 C -0.033692 0.347115 4.895962 0.330848 -0.048201 -0.017402 4 C -0.017402 -0.048202 0.330848 4.895965 0.347115 -0.033692 5 C -0.051475 0.009581 -0.048201 0.347115 5.070547 0.345817 6 C 0.654522 -0.051474 -0.017402 -0.033692 0.345817 4.978395 7 H 0.366283 -0.041981 0.002220 0.000008 0.005506 -0.047069 8 H -0.035311 0.370090 -0.036973 0.005517 -0.000011 0.006776 9 H 0.002431 -0.063394 0.375349 -0.036496 0.003266 0.001584 10 H 0.001584 0.003266 -0.036497 0.375349 -0.063393 0.002431 11 H 0.006776 -0.000011 0.005516 -0.036973 0.370090 -0.035311 12 H -0.047069 0.005506 0.000008 0.002220 -0.041981 0.366283 13 C -0.025714 0.345633 -0.025785 -0.024581 -0.039856 -0.033367 14 H 0.005132 -0.033510 -0.009894 0.002526 0.001503 0.000880 15 H -0.004798 -0.030500 0.004510 0.000201 0.001613 0.002125 16 C -0.033367 -0.039855 -0.024581 -0.025786 0.345633 -0.025715 17 H 0.002125 0.001613 0.000201 0.004510 -0.030500 -0.004798 18 H 0.000880 0.001503 0.002526 -0.009894 -0.033509 0.005132 19 O 0.002474 -0.045175 0.227050 -0.032039 -0.001098 0.000846 20 O 0.000846 -0.001099 -0.032038 0.227049 -0.045176 0.002474 21 C -0.000127 0.001076 -0.057771 -0.057772 0.001076 -0.000127 22 H -0.000110 0.002675 0.002012 0.002012 0.002675 -0.000110 23 H 0.000015 -0.000426 0.002830 0.002830 -0.000426 0.000015 7 8 9 10 11 12 1 C 0.366283 -0.035311 0.002431 0.001584 0.006776 -0.047069 2 C -0.041981 0.370090 -0.063394 0.003266 -0.000011 0.005506 3 C 0.002220 -0.036973 0.375349 -0.036497 0.005516 0.000008 4 C 0.000008 0.005517 -0.036496 0.375349 -0.036973 0.002220 5 C 0.005506 -0.000011 0.003266 -0.063393 0.370090 -0.041981 6 C -0.047069 0.006776 0.001584 0.002431 -0.035311 0.366283 7 H 0.592960 -0.005881 0.000333 0.000010 -0.000131 -0.006582 8 H -0.005881 0.610101 -0.004994 -0.000168 0.000000 -0.000131 9 H 0.000333 -0.004994 0.615008 -0.006017 -0.000168 0.000010 10 H 0.000010 -0.000168 -0.006017 0.615008 -0.004994 0.000333 11 H -0.000131 0.000000 -0.000168 -0.004994 0.610101 -0.005881 12 H -0.006582 -0.000131 0.000010 0.000333 -0.005881 0.592960 13 C 0.003483 -0.040577 0.006121 0.000110 0.005162 -0.000176 14 H -0.000181 -0.001200 0.000255 -0.000040 -0.000134 0.000019 15 H 0.000493 -0.002393 -0.000159 0.000008 -0.000145 -0.000003 16 C -0.000176 0.005162 0.000110 0.006121 -0.040577 0.003483 17 H -0.000003 -0.000145 0.000008 -0.000159 -0.002393 0.000493 18 H 0.000019 -0.000134 -0.000040 0.000255 -0.001201 -0.000181 19 O -0.000051 0.000839 -0.042461 0.002697 -0.000074 0.000003 20 O 0.000003 -0.000074 0.002697 -0.042461 0.000839 -0.000051 21 C 0.000001 -0.000360 0.005694 0.005694 -0.000360 0.000001 22 H 0.000000 0.000073 -0.000608 -0.000608 0.000073 0.000000 23 H 0.000000 -0.000002 0.000248 0.000248 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.025714 0.005132 -0.004798 -0.033367 0.002125 0.000880 2 C 0.345633 -0.033510 -0.030500 -0.039855 0.001613 0.001503 3 C -0.025785 -0.009894 0.004510 -0.024581 0.000201 0.002526 4 C -0.024581 0.002526 0.000201 -0.025786 0.004510 -0.009894 5 C -0.039856 0.001503 0.001613 0.345633 -0.030500 -0.033509 6 C -0.033367 0.000880 0.002125 -0.025715 -0.004798 0.005132 7 H 0.003483 -0.000181 0.000493 -0.000176 -0.000003 0.000019 8 H -0.040577 -0.001200 -0.002393 0.005162 -0.000145 -0.000134 9 H 0.006121 0.000255 -0.000159 0.000110 0.000008 -0.000040 10 H 0.000110 -0.000040 0.000008 0.006121 -0.000159 0.000255 11 H 0.005162 -0.000134 -0.000145 -0.040577 -0.002393 -0.001201 12 H -0.000176 0.000019 -0.000003 0.003483 0.000493 -0.000181 13 C 5.086299 0.362107 0.368588 0.357692 -0.030335 -0.032808 14 H 0.362107 0.587264 -0.035696 -0.032809 0.004162 -0.009996 15 H 0.368588 -0.035696 0.591210 -0.030335 -0.010652 0.004162 16 C 0.357692 -0.032809 -0.030335 5.086300 0.368588 0.362107 17 H -0.030335 0.004162 -0.010652 0.368588 0.591210 -0.035696 18 H -0.032808 -0.009996 0.004162 0.362107 -0.035696 0.587261 19 O -0.001633 0.009462 0.000158 0.000883 -0.000019 -0.000389 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.000158 0.009463 21 C 0.000601 -0.000480 0.000015 0.000601 0.000015 -0.000480 22 H -0.001134 0.000190 0.000022 -0.001133 0.000022 0.000190 23 H 0.000148 0.000119 -0.000002 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 C -0.045175 -0.001099 0.001076 0.002675 -0.000426 3 C 0.227050 -0.032038 -0.057771 0.002012 0.002830 4 C -0.032039 0.227049 -0.057772 0.002012 0.002830 5 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 6 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 7 H -0.000051 0.000003 0.000001 0.000000 0.000000 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 H -0.042461 0.002697 0.005694 -0.000608 0.000248 10 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 11 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 C -0.001633 0.000883 0.000601 -0.001134 0.000148 14 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000389 0.009463 -0.000480 0.000190 0.000119 19 O 8.257472 -0.048509 0.264208 -0.053405 -0.033600 20 O -0.048509 8.257476 0.264208 -0.053406 -0.033599 21 C 0.264208 0.264208 4.641963 0.352788 0.373223 22 H -0.053405 -0.053406 0.352788 0.701783 -0.073481 23 H -0.033600 -0.033599 0.373223 -0.073481 0.617884 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C 0.126688 4 C 0.126687 5 C -0.148796 6 C -0.118214 7 H 0.130735 8 H 0.129801 9 H 0.141226 10 H 0.141226 11 H 0.129801 12 H 0.130735 13 C -0.280860 14 H 0.150711 15 H 0.141596 16 C -0.280859 17 H 0.141596 18 H 0.150712 19 O -0.507638 20 O -0.507639 21 C 0.206313 22 H 0.119481 23 H 0.143712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018996 3 C 0.267914 4 C 0.267913 5 C -0.018996 6 C 0.012521 13 C 0.011446 16 C 0.011449 19 O -0.507638 20 O -0.507639 21 C 0.469506 APT charges: 1 1 C -0.029107 2 C 0.045595 3 C 0.439905 4 C 0.439901 5 C 0.045598 6 C -0.029106 7 H 0.006839 8 H -0.046242 9 H -0.066548 10 H -0.066550 11 H -0.046242 12 H 0.006839 13 C 0.072401 14 H -0.023017 15 H -0.039032 16 C 0.072401 17 H -0.039032 18 H -0.023015 19 O -0.690643 20 O -0.690644 21 C 0.841397 22 H -0.105720 23 H -0.075979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.000647 3 C 0.373357 4 C 0.373351 5 C -0.000644 6 C -0.022267 13 C 0.010353 16 C 0.010355 19 O -0.690643 20 O -0.690644 21 C 0.659698 Electronic spatial extent (au): = 1323.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0002 ZZZ= -2.8513 XYY= -8.7966 XXY= -0.0002 XXZ= 1.5952 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6950 YYYY= -446.1380 ZZZZ= -383.2133 XXXY= -0.0007 XXXZ= 18.3471 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0003 XXYY= -234.1624 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0001 YYXZ= 4.0966 ZZXY= 0.0002 N-N= 6.768651639380D+02 E-N=-2.518922539228D+03 KE= 4.960157384197D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.203 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 --- -9.0976 -1.7316 -0.0011 -0.0010 -0.0009 6.7399 Low frequencies --- 109.3026 159.6152 236.6396 Diagonal vibrational polarizability: 12.0948551 3.4686940 9.7938417 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 -- 109.3007 159.6132 236.6389 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 5 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 7 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 8 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 10 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 11 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 13 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 16 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 18 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3983 349.9549 366.8613 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3645 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 -0.03 -0.17 0.01 2 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 -0.09 0.03 0.04 3 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 0.05 0.18 0.05 4 6 0.01 -0.01 0.01 0.07 0.01 -0.03 -0.05 0.18 -0.05 5 6 0.00 -0.01 0.01 0.03 0.00 -0.07 0.09 0.03 -0.04 6 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 0.03 -0.17 -0.01 7 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 -0.08 -0.24 0.02 8 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 -0.32 0.03 0.02 9 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 0.03 0.28 0.09 10 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 -0.03 0.28 -0.09 11 1 0.01 -0.01 0.02 0.04 0.00 -0.09 0.32 0.03 -0.02 12 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 0.08 -0.24 -0.02 13 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 0.02 0.05 0.02 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 0.10 0.02 -0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 0.11 0.07 0.15 16 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 -0.02 0.05 -0.02 17 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 -0.11 0.07 -0.15 18 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 -0.10 0.02 0.09 19 8 -0.04 0.02 0.05 0.07 0.00 0.00 0.21 -0.03 -0.08 20 8 0.04 0.02 -0.05 0.07 0.00 0.00 -0.21 -0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 -0.12 0.00 22 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 -0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 -0.31 0.00 7 8 9 A A A Frequencies -- 397.2791 489.1156 584.4429 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9175 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 2 6 -0.10 0.04 0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 3 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 4 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 5 6 0.10 0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 0.02 6 6 0.14 0.02 -0.21 0.20 0.00 0.08 0.09 0.13 0.18 7 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 8 1 -0.02 0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 0.12 9 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 10 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 11 1 0.02 0.04 0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 12 1 0.26 -0.01 -0.41 0.13 0.04 0.16 0.13 -0.04 0.35 13 6 -0.03 0.16 0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 14 1 -0.01 0.17 0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 6 0.03 0.16 -0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 17 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 18 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 19 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 20 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1108 638.8541 717.0273 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 2 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 3 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 4 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 5 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 6 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 7 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 8 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 9 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 10 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 11 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 12 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 13 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 14 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 16 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 17 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 18 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 19 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 20 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9984 793.4594 797.3702 Red. masses -- 9.8953 5.1447 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 0.12 0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 4 6 0.12 -0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 5 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 6 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 7 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 8 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 9 1 0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 10 1 0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 11 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 12 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 13 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 14 1 0.01 0.02 0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 15 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 16 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 17 1 0.02 0.00 0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 18 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.03 21 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 -0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 23 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7673 835.2459 870.3131 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 2 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 3 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 4 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 5 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 6 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 7 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 8 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 9 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 10 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 11 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 12 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 13 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 14 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 17 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 18 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4187 962.5337 964.1258 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9622 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 2 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 3 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.01 0.00 0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 5 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 6 6 -0.07 0.02 -0.08 0.14 0.04 0.07 -0.09 0.00 0.07 7 1 0.35 0.22 -0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 8 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 9 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 10 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 11 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 12 1 -0.35 0.22 0.19 0.14 0.05 0.10 0.20 0.08 -0.62 13 6 -0.05 0.01 0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 14 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 15 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 16 6 0.05 0.01 -0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 17 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 18 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 19 8 -0.01 0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5899 999.4905 1025.1724 Red. masses -- 2.7318 4.8963 4.5445 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0455 16.5820 10.8214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 4 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 5 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 6 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 7 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 8 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 9 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 10 1 0.27 0.01 0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 11 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 12 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 13 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 14 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 17 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 18 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8078 1052.1493 1066.6711 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0645 1.0823 11.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 2 6 0.08 -0.05 0.07 0.01 0.05 0.16 0.10 0.00 -0.02 3 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 0.16 0.05 0.07 4 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 -0.16 0.05 -0.07 5 6 0.08 0.05 0.07 -0.01 0.05 -0.16 -0.10 0.00 0.02 6 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 7 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 -0.09 -0.17 -0.10 8 1 0.04 -0.04 0.00 0.02 0.06 0.54 0.35 0.01 -0.01 9 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 10 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 11 1 0.04 0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.01 12 1 0.06 -0.20 0.06 0.10 -0.18 0.05 0.09 -0.17 0.10 13 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 0.12 0.06 0.33 16 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 0.12 0.00 -0.01 17 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 18 1 0.03 -0.15 -0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 19 8 0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 0.05 -0.07 20 8 0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 0.05 0.07 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5896 1117.5022 1138.1692 Red. masses -- 2.8446 2.7901 2.1710 Frc consts -- 2.0007 2.0529 1.6570 IR Inten -- 24.3511 12.6020 130.2793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 2 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 3 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 4 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 5 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 6 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 7 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 8 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 9 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 10 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 11 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 12 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 13 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 14 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 16 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 17 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 18 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 19 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 20 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 21 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0873 1169.3511 1191.2066 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5236 8.3628 111.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 2 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 4 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 5 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 6 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 7 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 8 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 0.01 0.09 9 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 10 1 0.04 0.23 -0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 11 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 -0.01 0.09 12 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 13 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 0.04 -0.04 15 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 -0.01 0.04 -0.04 16 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 -0.01 -0.04 -0.04 18 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 19 8 0.02 -0.01 0.04 0.01 -0.01 0.01 0.11 0.00 0.02 20 8 0.02 0.01 0.04 0.01 0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 0.01 0.00 -0.03 -0.21 0.00 0.04 22 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 0.04 0.00 0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3863 1219.2529 1268.6866 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3831 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 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 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 5 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 6 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 7 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 8 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 9 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 10 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 11 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 12 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 14 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 15 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 17 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.39 0.10 18 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4484 1326.1222 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 3 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 4 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 5 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 6 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 7 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 8 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 9 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 10 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 11 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 12 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 13 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 14 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.23 -0.15 15 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 16 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 17 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 18 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2107 1348.1798 1372.8877 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.03 0.02 0.01 0.02 0.01 0.01 2 6 0.05 0.01 -0.01 -0.04 0.01 0.05 -0.09 -0.05 -0.01 3 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 0.12 0.00 4 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 -0.12 0.00 5 6 -0.05 0.01 0.01 0.04 0.01 -0.05 -0.09 0.05 -0.01 6 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.01 7 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 0.03 0.03 0.03 8 1 -0.34 0.00 0.04 0.14 0.00 -0.35 0.47 -0.04 0.00 9 1 0.13 0.43 0.17 0.07 -0.14 -0.06 -0.06 -0.34 -0.19 10 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 -0.06 0.34 -0.19 11 1 0.34 0.00 -0.04 -0.14 0.00 0.35 0.47 0.04 0.00 12 1 0.13 -0.22 0.07 0.07 -0.15 0.04 0.03 -0.03 0.03 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 0.05 -0.02 14 1 0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 -0.19 0.20 15 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 -0.08 0.06 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 -0.05 -0.02 17 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 0.08 0.06 18 1 -0.01 0.15 0.12 0.00 0.18 0.17 0.01 0.19 0.20 19 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 20 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6293 1394.4736 1397.2942 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 2 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 3 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 4 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 5 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 6 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 7 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 8 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 9 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 10 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 11 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 12 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 13 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 14 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 15 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 16 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 17 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 18 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 19 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 20 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 46 47 48 A A A Frequencies -- 1410.5436 1458.0955 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2593 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 4 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 5 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 6 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.20 0.42 0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 8 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 9 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 10 1 0.35 0.20 -0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 11 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 15 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 0.24 0.28 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 17 1 0.01 0.16 0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 18 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9177 1590.5919 1688.6075 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9317 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 9 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 13 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 15 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 17 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 18 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3991 3066.3913 3068.2527 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8214 16.5044 90.0600 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 9 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 12 1 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 -0.03 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 18 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4913 3076.0729 3087.0920 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7049 75.0298 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 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 9 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 10 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 14 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 18 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8741 3099.6163 3100.3867 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2334 0.1992 5.4770 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 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 8 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 0.61 -0.01 9 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 0.12 -0.29 10 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 11 1 0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 -0.61 -0.01 12 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 14 1 0.08 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 15 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 -0.09 0.04 0.06 16 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 17 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 18 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0300 3183.2213 3205.5119 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4639 8.3748 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 7 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.208501528.163361667.69828 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 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) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67736 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.65 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.50 2429.53 4291.00 4411.85 4414.53 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848529D-77 -77.071333 -177.463303 Total V=0 0.112382D+16 15.050698 34.655513 Vib (Bot) 0.212643D-90 -90.672349 -208.780800 Vib (Bot) 1 0.187411D+01 0.272796 0.628136 Vib (Bot) 2 0.126675D+01 0.102690 0.236452 Vib (Bot) 3 0.829869D+00 -0.080990 -0.186487 Vib (Bot) 4 0.779298D+00 -0.108296 -0.249362 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497321D+00 -0.303363 -0.698519 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259570D+00 -0.585746 -1.348731 Vib (V=0) 0.281632D+02 1.449682 3.338017 Vib (V=0) 1 0.243967D+01 0.387330 0.891861 Vib (V=0) 2 0.186185D+01 0.269946 0.621573 Vib (V=0) 3 0.146886D+01 0.166979 0.384484 Vib (V=0) 4 0.142591D+01 0.154091 0.354809 Vib (V=0) 5 0.122661D+01 0.088707 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069542 0.000046242 -0.000038303 2 6 0.000070874 -0.000032757 0.000026729 3 6 -0.000051909 0.000087717 0.000019887 4 6 -0.000054114 -0.000087886 0.000019124 5 6 0.000072086 0.000032999 0.000025799 6 6 -0.000069379 -0.000046197 -0.000038271 7 1 -0.000000514 0.000008702 0.000004476 8 1 -0.000000142 -0.000013231 -0.000003731 9 1 -0.000019591 -0.000013988 -0.000027497 10 1 -0.000019142 0.000013586 -0.000027629 11 1 -0.000000417 0.000013203 -0.000003608 12 1 -0.000000592 -0.000008739 0.000004612 13 6 0.000002736 -0.000059077 -0.000022139 14 1 0.000043294 0.000008658 0.000010003 15 1 -0.000010278 0.000010701 -0.000020174 16 6 0.000002954 0.000059122 -0.000021205 17 1 -0.000010370 -0.000010777 -0.000020393 18 1 0.000043204 -0.000008810 0.000009773 19 8 0.000071830 0.000088678 0.000082872 20 8 0.000072529 -0.000088711 0.000084809 21 6 -0.000226522 0.000000769 -0.000206818 22 1 0.000059433 0.000000125 0.000115657 23 1 0.000093570 -0.000000327 0.000026029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226522 RMS 0.000057682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109319 RMS 0.000024704 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052962 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R8 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R9 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R10 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R11 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R12 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R13 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R14 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R15 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00008 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85621 0.00000 0.00000 -0.00011 -0.00011 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A11 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A12 1.98785 0.00001 0.00000 0.00040 0.00040 1.98825 A13 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A15 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A16 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A17 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A18 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A19 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A21 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A22 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A23 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A24 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A25 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A26 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A27 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A30 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A31 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A39 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A42 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D2 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D3 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D4 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D5 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D6 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D9 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D12 1.17197 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D13 -3.01930 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D14 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D15 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D16 1.12869 -0.00001 0.00000 -0.00022 -0.00022 1.12847 D17 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D18 -3.08304 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D19 -0.99112 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D20 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D21 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D22 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D23 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D24 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D25 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D26 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D27 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D28 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.12167 0.00000 0.00000 -0.00018 -0.00018 2.12149 D31 -2.14029 -0.00001 0.00000 -0.00043 -0.00043 -2.14072 D32 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 2.02125 -0.00001 0.00000 -0.00028 -0.00028 2.02097 D35 2.14033 0.00001 0.00000 0.00039 0.00039 2.14072 D36 -2.02119 0.00001 0.00000 0.00022 0.00022 -2.02097 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 1.89044 -0.00001 0.00000 -0.00127 -0.00127 1.88918 D39 -0.19969 0.00000 0.00000 -0.00132 -0.00132 -0.20101 D40 -2.27794 0.00000 0.00000 -0.00118 -0.00118 -2.27911 D41 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D42 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D43 -1.05300 0.00001 0.00000 0.00010 0.00010 -1.05290 D44 -1.17199 0.00001 0.00000 0.00032 0.00032 -1.17167 D45 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D46 3.08301 0.00001 0.00000 0.00026 0.00026 3.08327 D47 3.01927 0.00002 0.00000 0.00031 0.00031 3.01958 D48 -1.12871 0.00001 0.00000 0.00025 0.00025 -1.12847 D49 0.99109 0.00002 0.00000 0.00025 0.00025 0.99134 D50 0.19964 0.00000 0.00000 0.00136 0.00136 0.20101 D51 -1.89049 0.00001 0.00000 0.00131 0.00131 -1.88918 D52 2.27789 0.00000 0.00000 0.00122 0.00122 2.27911 D53 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D54 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D55 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D56 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D57 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D58 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D59 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D60 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D61 -1.07838 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D62 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D63 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D64 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D65 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D66 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D67 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D70 2.10575 0.00000 0.00000 0.00004 0.00004 2.10580 D71 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D72 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D77 0.33348 -0.00001 0.00000 0.00222 0.00222 0.33571 D78 -1.78127 0.00004 0.00000 0.00265 0.00265 -1.77862 D79 2.40326 -0.00002 0.00000 0.00179 0.00179 2.40504 D80 -0.33346 0.00000 0.00000 -0.00224 -0.00224 -0.33571 D81 1.78130 -0.00004 0.00000 -0.00268 -0.00268 1.77862 D82 -2.40323 0.00002 0.00000 -0.00181 -0.00181 -2.40504 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:36:45 2018.