Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8744. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29475 -0.00014 0.33647 C -0.41763 -0.77883 -0.85051 C -0.41772 0.77857 -0.85077 H -2.11915 -0.00009 1.42145 H -0.45593 1.23081 -1.86025 H -3.34973 -0.00017 0.02708 O -1.67539 1.15762 -0.25138 O -1.67536 -1.15788 -0.25134 H -0.45552 -1.23137 -1.85989 C 0.79299 1.30242 -0.02976 H 0.81848 2.40919 -0.04107 C 0.79306 -1.30233 -0.02933 H 0.81851 -2.40911 -0.04027 C 0.6932 0.7724 1.42413 H -0.22617 1.1666 1.89314 C 0.69417 -0.77181 1.42444 H -0.22381 -1.16702 1.89519 C 2.02126 0.67099 -0.65916 H 2.80152 1.30832 -1.04318 C 2.02129 -0.67104 -0.65903 H 2.8016 -1.30843 -1.04284 H 1.54173 -1.15825 2.01631 H 1.53913 1.16025 2.01729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,6) 1.0994 estimate D2E/DX2 ! ! R3 R(1,7) 1.4386 estimate D2E/DX2 ! ! R4 R(1,8) 1.4386 estimate D2E/DX2 ! ! R5 R(2,3) 1.5574 estimate D2E/DX2 ! ! R6 R(2,8) 1.4438 estimate D2E/DX2 ! ! R7 R(2,9) 1.1068 estimate D2E/DX2 ! ! R8 R(2,12) 1.5538 estimate D2E/DX2 ! ! R9 R(3,5) 1.1068 estimate D2E/DX2 ! ! R10 R(3,7) 1.4438 estimate D2E/DX2 ! ! R11 R(3,10) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.1071 estimate D2E/DX2 ! ! R13 R(10,14) 1.5507 estimate D2E/DX2 ! ! R14 R(10,18) 1.5177 estimate D2E/DX2 ! ! R15 R(12,13) 1.1071 estimate D2E/DX2 ! ! R16 R(12,16) 1.5507 estimate D2E/DX2 ! ! R17 R(12,20) 1.5178 estimate D2E/DX2 ! ! R18 R(14,15) 1.1048 estimate D2E/DX2 ! ! R19 R(14,16) 1.5442 estimate D2E/DX2 ! ! R20 R(14,23) 1.1036 estimate D2E/DX2 ! ! R21 R(16,17) 1.1048 estimate D2E/DX2 ! ! R22 R(16,22) 1.1036 estimate D2E/DX2 ! ! R23 R(18,19) 1.0782 estimate D2E/DX2 ! ! R24 R(18,20) 1.342 estimate D2E/DX2 ! ! R25 R(20,21) 1.0782 estimate D2E/DX2 ! ! A1 A(4,1,6) 115.5379 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.546 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.5483 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.3471 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.3459 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.1777 estimate D2E/DX2 ! ! A7 A(3,2,8) 105.2214 estimate D2E/DX2 ! ! A8 A(3,2,9) 114.1235 estimate D2E/DX2 ! ! A9 A(3,2,12) 109.6978 estimate D2E/DX2 ! ! A10 A(8,2,9) 103.9627 estimate D2E/DX2 ! ! A11 A(8,2,12) 111.7769 estimate D2E/DX2 ! ! A12 A(9,2,12) 111.7716 estimate D2E/DX2 ! ! A13 A(2,3,5) 114.1264 estimate D2E/DX2 ! ! A14 A(2,3,7) 105.2195 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.6945 estimate D2E/DX2 ! ! A16 A(5,3,7) 103.9629 estimate D2E/DX2 ! ! A17 A(5,3,10) 111.7811 estimate D2E/DX2 ! ! A18 A(7,3,10) 111.7686 estimate D2E/DX2 ! ! A19 A(1,7,3) 109.4734 estimate D2E/DX2 ! ! A20 A(1,8,2) 109.4723 estimate D2E/DX2 ! ! A21 A(3,10,11) 110.461 estimate D2E/DX2 ! ! A22 A(3,10,14) 109.2702 estimate D2E/DX2 ! ! A23 A(3,10,18) 105.7357 estimate D2E/DX2 ! ! A24 A(11,10,14) 110.6555 estimate D2E/DX2 ! ! A25 A(11,10,18) 113.1437 estimate D2E/DX2 ! ! A26 A(14,10,18) 107.379 estimate D2E/DX2 ! ! A27 A(2,12,13) 110.4573 estimate D2E/DX2 ! ! A28 A(2,12,16) 109.3008 estimate D2E/DX2 ! ! A29 A(2,12,20) 105.7323 estimate D2E/DX2 ! ! A30 A(13,12,16) 110.6548 estimate D2E/DX2 ! ! A31 A(13,12,20) 113.1471 estimate D2E/DX2 ! ! A32 A(16,12,20) 107.3536 estimate D2E/DX2 ! ! A33 A(10,14,15) 109.2452 estimate D2E/DX2 ! ! A34 A(10,14,16) 109.9956 estimate D2E/DX2 ! ! A35 A(10,14,23) 109.541 estimate D2E/DX2 ! ! A36 A(15,14,16) 110.9305 estimate D2E/DX2 ! ! A37 A(15,14,23) 106.5172 estimate D2E/DX2 ! ! A38 A(16,14,23) 110.5402 estimate D2E/DX2 ! ! A39 A(12,16,14) 109.9964 estimate D2E/DX2 ! ! A40 A(12,16,17) 109.2734 estimate D2E/DX2 ! ! A41 A(12,16,22) 109.5122 estimate D2E/DX2 ! ! A42 A(14,16,17) 110.9346 estimate D2E/DX2 ! ! A43 A(14,16,22) 110.5326 estimate D2E/DX2 ! ! A44 A(17,16,22) 106.5206 estimate D2E/DX2 ! ! A45 A(10,18,19) 119.173 estimate D2E/DX2 ! ! A46 A(10,18,20) 114.583 estimate D2E/DX2 ! ! A47 A(19,18,20) 126.2376 estimate D2E/DX2 ! ! A48 A(12,20,18) 114.5794 estimate D2E/DX2 ! ! A49 A(12,20,21) 119.175 estimate D2E/DX2 ! ! A50 A(18,20,21) 126.239 estimate D2E/DX2 ! ! D1 D(4,1,7,3) 100.3167 estimate D2E/DX2 ! ! D2 D(6,1,7,3) -133.5144 estimate D2E/DX2 ! ! D3 D(8,1,7,3) -18.4593 estimate D2E/DX2 ! ! D4 D(4,1,8,2) -100.3051 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 133.5254 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 18.4694 estimate D2E/DX2 ! ! D7 D(8,2,3,5) -113.304 estimate D2E/DX2 ! ! D8 D(8,2,3,7) 0.0148 estimate D2E/DX2 ! ! D9 D(8,2,3,10) 120.386 estimate D2E/DX2 ! ! D10 D(9,2,3,5) 0.0144 estimate D2E/DX2 ! ! D11 D(9,2,3,7) 113.3333 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -126.2956 estimate D2E/DX2 ! ! D13 D(12,2,3,5) 126.3121 estimate D2E/DX2 ! ! D14 D(12,2,3,7) -120.3691 estimate D2E/DX2 ! ! D15 D(12,2,3,10) 0.0021 estimate D2E/DX2 ! ! D16 D(3,2,8,1) -11.247 estimate D2E/DX2 ! ! D17 D(9,2,8,1) -131.5196 estimate D2E/DX2 ! ! D18 D(12,2,8,1) 107.7564 estimate D2E/DX2 ! ! D19 D(3,2,12,13) -178.7042 estimate D2E/DX2 ! ! D20 D(3,2,12,16) 59.3214 estimate D2E/DX2 ! ! D21 D(3,2,12,20) -55.9548 estimate D2E/DX2 ! ! D22 D(8,2,12,13) 64.9796 estimate D2E/DX2 ! ! D23 D(8,2,12,16) -56.9949 estimate D2E/DX2 ! ! D24 D(8,2,12,20) -172.2711 estimate D2E/DX2 ! ! D25 D(9,2,12,13) -51.083 estimate D2E/DX2 ! ! D26 D(9,2,12,16) -173.0574 estimate D2E/DX2 ! ! D27 D(9,2,12,20) 71.6664 estimate D2E/DX2 ! ! D28 D(2,3,7,1) 11.2223 estimate D2E/DX2 ! ! D29 D(5,3,7,1) 131.4973 estimate D2E/DX2 ! ! D30 D(10,3,7,1) -107.7714 estimate D2E/DX2 ! ! D31 D(2,3,10,11) 178.699 estimate D2E/DX2 ! ! D32 D(2,3,10,14) -59.3433 estimate D2E/DX2 ! ! D33 D(2,3,10,18) 55.9496 estimate D2E/DX2 ! ! D34 D(5,3,10,11) 51.0694 estimate D2E/DX2 ! ! D35 D(5,3,10,14) 173.027 estimate D2E/DX2 ! ! D36 D(5,3,10,18) -71.6801 estimate D2E/DX2 ! ! D37 D(7,3,10,11) -64.9942 estimate D2E/DX2 ! ! D38 D(7,3,10,14) 56.9634 estimate D2E/DX2 ! ! D39 D(7,3,10,18) 172.2563 estimate D2E/DX2 ! ! D40 D(3,10,14,15) -62.4228 estimate D2E/DX2 ! ! D41 D(3,10,14,16) 59.5619 estimate D2E/DX2 ! ! D42 D(3,10,14,23) -178.7468 estimate D2E/DX2 ! ! D43 D(11,10,14,15) 59.4176 estimate D2E/DX2 ! ! D44 D(11,10,14,16) -178.5977 estimate D2E/DX2 ! ! D45 D(11,10,14,23) -56.9064 estimate D2E/DX2 ! ! D46 D(18,10,14,15) -176.6566 estimate D2E/DX2 ! ! D47 D(18,10,14,16) -54.6719 estimate D2E/DX2 ! ! D48 D(18,10,14,23) 67.0194 estimate D2E/DX2 ! ! D49 D(3,10,18,19) 121.7933 estimate D2E/DX2 ! ! D50 D(3,10,18,20) -59.0691 estimate D2E/DX2 ! ! D51 D(11,10,18,19) 0.7689 estimate D2E/DX2 ! ! D52 D(11,10,18,20) 179.9065 estimate D2E/DX2 ! ! D53 D(14,10,18,19) -121.6259 estimate D2E/DX2 ! ! D54 D(14,10,18,20) 57.5117 estimate D2E/DX2 ! ! D55 D(2,12,16,14) -59.4692 estimate D2E/DX2 ! ! D56 D(2,12,16,17) 62.5393 estimate D2E/DX2 ! ! D57 D(2,12,16,22) 178.8671 estimate D2E/DX2 ! ! D58 D(13,12,16,14) 178.6753 estimate D2E/DX2 ! ! D59 D(13,12,16,17) -59.3162 estimate D2E/DX2 ! ! D60 D(13,12,16,22) 57.0116 estimate D2E/DX2 ! ! D61 D(20,12,16,14) 54.7626 estimate D2E/DX2 ! ! D62 D(20,12,16,17) 176.771 estimate D2E/DX2 ! ! D63 D(20,12,16,22) -66.9011 estimate D2E/DX2 ! ! D64 D(2,12,20,18) 59.0801 estimate D2E/DX2 ! ! D65 D(2,12,20,21) -121.794 estimate D2E/DX2 ! ! D66 D(13,12,20,18) -179.9004 estimate D2E/DX2 ! ! D67 D(13,12,20,21) -0.7744 estimate D2E/DX2 ! ! D68 D(16,12,20,18) -57.5221 estimate D2E/DX2 ! ! D69 D(16,12,20,21) 121.6038 estimate D2E/DX2 ! ! D70 D(10,14,16,12) -0.0617 estimate D2E/DX2 ! ! D71 D(10,14,16,17) -121.0784 estimate D2E/DX2 ! ! D72 D(10,14,16,22) 120.9918 estimate D2E/DX2 ! ! D73 D(15,14,16,12) 120.9164 estimate D2E/DX2 ! ! D74 D(15,14,16,17) -0.1003 estimate D2E/DX2 ! ! D75 D(15,14,16,22) -118.0301 estimate D2E/DX2 ! ! D76 D(23,14,16,12) -121.1557 estimate D2E/DX2 ! ! D77 D(23,14,16,17) 117.8276 estimate D2E/DX2 ! ! D78 D(23,14,16,22) -0.1022 estimate D2E/DX2 ! ! D79 D(10,18,20,12) -0.0069 estimate D2E/DX2 ! ! D80 D(10,18,20,21) -179.0607 estimate D2E/DX2 ! ! D81 D(19,18,20,12) 179.0595 estimate D2E/DX2 ! ! D82 D(19,18,20,21) 0.0057 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 -2.294747 -0.000138 0.336471 2 6 0 -0.417627 -0.778831 -0.850513 3 6 0 -0.417723 0.778568 -0.850772 4 1 0 -2.119149 -0.000094 1.421448 5 1 0 -0.455925 1.230807 -1.860250 6 1 0 -3.349731 -0.000173 0.027081 7 8 0 -1.675388 1.157622 -0.251384 8 8 0 -1.675360 -1.157880 -0.251344 9 1 0 -0.455521 -1.231369 -1.859893 10 6 0 0.792994 1.302420 -0.029758 11 1 0 0.818477 2.409193 -0.041069 12 6 0 0.793058 -1.302327 -0.029326 13 1 0 0.818513 -2.409110 -0.040268 14 6 0 0.693204 0.772396 1.424128 15 1 0 -0.226174 1.166597 1.893144 16 6 0 0.694171 -0.771813 1.424444 17 1 0 -0.223809 -1.167021 1.895188 18 6 0 2.021264 0.670992 -0.659163 19 1 0 2.801523 1.308316 -1.043182 20 6 0 2.021291 -0.671043 -0.659034 21 1 0 2.801597 -1.308429 -1.042844 22 1 0 1.541729 -1.158248 2.016312 23 1 0 1.539130 1.160249 2.017285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353481 0.000000 3 C 2.353539 1.557399 0.000000 4 H 1.099095 2.943368 2.943493 0.000000 5 H 3.118024 2.249373 1.106809 3.879558 0.000000 6 H 1.099415 3.158119 3.158122 1.859729 3.667621 7 O 1.438606 2.385533 1.443838 2.082210 2.020123 8 O 1.438587 1.443805 2.385539 2.082222 3.127527 9 H 3.118124 1.106831 2.249356 3.879548 2.462176 10 C 3.371191 2.543786 1.553808 3.504728 2.217122 11 H 3.954690 3.513780 2.200624 4.071028 2.514381 12 C 3.371060 1.553755 2.543794 3.504498 3.365859 13 H 3.954424 2.200534 3.513757 4.070606 4.264449 14 C 3.272256 2.968879 2.531673 2.916518 3.509669 15 H 2.839629 3.368827 2.777829 2.273108 3.760967 16 C 3.273041 2.532108 2.969276 2.917247 4.015274 17 H 2.842534 2.779772 3.370937 2.275623 4.461701 18 C 4.479917 2.843728 2.448866 4.682128 2.809354 19 H 5.439436 3.841384 3.268210 5.656797 3.359252 20 C 4.479880 2.448796 2.843752 4.682074 3.346125 21 H 5.439380 3.268160 3.841415 5.656697 4.210383 22 H 4.345300 3.493096 3.976290 3.885513 4.972518 23 H 4.343990 3.976581 3.492951 3.883867 4.361250 6 7 8 9 10 6 H 0.000000 7 O 2.054618 0.000000 8 O 2.054586 2.315502 0.000000 9 H 3.667829 3.127724 2.020108 0.000000 10 C 4.343058 2.482538 3.492127 3.365750 0.000000 11 H 4.814940 2.798218 4.357459 4.264374 1.107124 12 C 4.342981 3.491974 2.482588 2.216971 2.604747 13 H 4.814745 4.357257 2.798130 2.514214 3.711633 14 C 4.346714 2.926767 3.484719 4.014902 1.550699 15 H 3.821014 2.588301 3.478816 4.459611 2.180528 16 C 4.347550 3.485101 2.927796 3.509965 2.535135 17 H 3.823970 3.481209 2.591271 3.762774 3.292027 18 C 5.456096 3.750777 4.144408 3.345922 1.517728 19 H 6.379305 4.548888 5.172196 4.210149 2.249723 20 C 5.456070 4.144349 3.750793 2.809026 2.408165 21 H 6.379272 5.172157 4.548877 3.358917 3.446355 22 H 5.405974 4.566787 3.935978 4.361114 3.286623 23 H 5.404485 3.934462 4.566546 4.973025 2.183419 11 12 13 14 15 11 H 0.000000 12 C 3.711626 0.000000 13 H 4.818303 1.107130 0.000000 14 C 2.200364 2.535148 3.504588 0.000000 15 H 2.525177 3.290944 4.197039 1.104820 0.000000 16 C 3.504566 1.550700 2.200360 1.544209 2.196394 17 H 4.198185 2.180844 2.524918 2.196394 2.333620 18 C 2.202290 2.408147 3.364026 2.472676 3.436695 19 H 2.479644 3.446345 4.330984 3.289352 4.220076 20 C 3.364000 1.517764 2.202368 2.861275 3.865441 21 H 4.330939 2.249774 2.479774 3.855010 4.890110 22 H 4.181213 2.183095 2.513408 2.190448 2.923278 23 H 2.513170 3.287784 4.182480 1.103565 1.769675 16 17 18 19 20 16 C 0.000000 17 H 1.104752 0.000000 18 C 2.860818 3.865663 0.000000 19 H 3.854484 4.890189 1.078173 0.000000 20 C 2.472303 3.436643 1.342035 2.161988 0.000000 21 H 3.288877 4.219610 2.161999 2.616745 1.078169 22 H 1.103628 1.769710 3.276315 4.126927 2.761309 23 H 2.190498 2.922165 2.763186 3.313913 3.278535 21 22 23 21 H 0.000000 22 H 3.311836 0.000000 23 H 4.129477 2.318499 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 -2.294747 -0.000138 0.336471 2 6 0 -0.417627 -0.778831 -0.850513 3 6 0 -0.417723 0.778568 -0.850772 4 1 0 -2.119149 -0.000094 1.421448 5 1 0 -0.455925 1.230807 -1.860250 6 1 0 -3.349731 -0.000174 0.027081 7 8 0 -1.675388 1.157622 -0.251384 8 8 0 -1.675360 -1.157880 -0.251344 9 1 0 -0.455521 -1.231369 -1.859893 10 6 0 0.792994 1.302420 -0.029758 11 1 0 0.818477 2.409193 -0.041069 12 6 0 0.793058 -1.302327 -0.029326 13 1 0 0.818514 -2.409110 -0.040268 14 6 0 0.693204 0.772396 1.424128 15 1 0 -0.226174 1.166597 1.893144 16 6 0 0.694171 -0.771813 1.424444 17 1 0 -0.223809 -1.167021 1.895188 18 6 0 2.021264 0.670992 -0.659163 19 1 0 2.801523 1.308317 -1.043182 20 6 0 2.021291 -0.671043 -0.659034 21 1 0 2.801597 -1.308428 -1.042844 22 1 0 1.541729 -1.158248 2.016312 23 1 0 1.539130 1.160249 2.017285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948859 1.1848401 1.0821304 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1325084235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.75D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.596903360 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14810 -19.14809 -10.27810 -10.24111 -10.24093 Alpha occ. eigenvalues -- -10.19425 -10.19422 -10.18580 -10.18497 -10.18431 Alpha occ. eigenvalues -- -10.18411 -1.06672 -0.98031 -0.86185 -0.74924 Alpha occ. eigenvalues -- -0.74824 -0.74046 -0.63794 -0.61408 -0.59063 Alpha occ. eigenvalues -- -0.58646 -0.52456 -0.50750 -0.49447 -0.47906 Alpha occ. eigenvalues -- -0.44769 -0.43033 -0.42869 -0.40621 -0.40310 Alpha occ. eigenvalues -- -0.39674 -0.38463 -0.37274 -0.35284 -0.32929 Alpha occ. eigenvalues -- -0.32185 -0.30230 -0.30171 -0.26101 -0.25994 Alpha occ. eigenvalues -- -0.23721 Alpha virt. eigenvalues -- 0.01085 0.07709 0.09575 0.10946 0.12200 Alpha virt. eigenvalues -- 0.13029 0.13802 0.14126 0.15483 0.17045 Alpha virt. eigenvalues -- 0.17075 0.17127 0.19742 0.20067 0.20947 Alpha virt. eigenvalues -- 0.21190 0.22389 0.22542 0.24065 0.24323 Alpha virt. eigenvalues -- 0.25186 0.27806 0.31284 0.34290 0.39380 Alpha virt. eigenvalues -- 0.41999 0.48162 0.49687 0.50897 0.52765 Alpha virt. eigenvalues -- 0.54661 0.55014 0.56058 0.59178 0.59552 Alpha virt. eigenvalues -- 0.59914 0.61859 0.63613 0.63779 0.65572 Alpha virt. eigenvalues -- 0.67063 0.67486 0.70403 0.70735 0.76116 Alpha virt. eigenvalues -- 0.78270 0.79388 0.79581 0.81252 0.81331 Alpha virt. eigenvalues -- 0.82135 0.83043 0.83465 0.84296 0.84308 Alpha virt. eigenvalues -- 0.86544 0.87992 0.89718 0.90149 0.91595 Alpha virt. eigenvalues -- 0.91611 0.92423 0.94614 1.01744 1.02611 Alpha virt. eigenvalues -- 1.06577 1.08101 1.09366 1.13787 1.14247 Alpha virt. eigenvalues -- 1.18340 1.21387 1.23769 1.28723 1.29201 Alpha virt. eigenvalues -- 1.34979 1.37419 1.42505 1.43363 1.50370 Alpha virt. eigenvalues -- 1.52187 1.53340 1.57028 1.57613 1.62481 Alpha virt. eigenvalues -- 1.65388 1.67196 1.69504 1.70840 1.71056 Alpha virt. eigenvalues -- 1.73468 1.76517 1.78889 1.79511 1.83970 Alpha virt. eigenvalues -- 1.86560 1.87921 1.89243 1.92587 1.93331 Alpha virt. eigenvalues -- 1.94246 1.94523 1.95822 1.96951 1.98112 Alpha virt. eigenvalues -- 1.99840 2.00056 2.00808 2.02940 2.03234 Alpha virt. eigenvalues -- 2.08133 2.10419 2.11599 2.13053 2.14244 Alpha virt. eigenvalues -- 2.20454 2.23177 2.24787 2.27915 2.29232 Alpha virt. eigenvalues -- 2.29351 2.32084 2.34880 2.35463 2.38416 Alpha virt. eigenvalues -- 2.39879 2.40447 2.44508 2.44805 2.47017 Alpha virt. eigenvalues -- 2.48806 2.49149 2.52357 2.53779 2.55728 Alpha virt. eigenvalues -- 2.56492 2.59020 2.59590 2.59979 2.62574 Alpha virt. eigenvalues -- 2.63338 2.68504 2.69449 2.70597 2.74627 Alpha virt. eigenvalues -- 2.75156 2.76286 2.76475 2.80732 2.81793 Alpha virt. eigenvalues -- 2.82039 2.83737 2.86510 2.89671 2.90848 Alpha virt. eigenvalues -- 2.93288 2.95681 2.98663 3.01108 3.14201 Alpha virt. eigenvalues -- 3.18056 3.24322 3.27482 3.29028 3.32909 Alpha virt. eigenvalues -- 3.33525 3.38929 3.39167 3.41035 3.43674 Alpha virt. eigenvalues -- 3.43826 3.54857 3.70308 4.04490 4.26769 Alpha virt. eigenvalues -- 4.31621 4.39927 4.41485 4.58542 4.64813 Alpha virt. eigenvalues -- 4.69135 4.75874 4.84932 5.19688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.539164 -0.051691 -0.051692 0.358677 0.005595 0.381519 2 C -0.051691 4.857182 0.323935 0.002275 -0.034185 0.002609 3 C -0.051692 0.323935 4.857316 0.002284 0.384691 0.002607 4 H 0.358677 0.002275 0.002284 0.717840 -0.000566 -0.064427 5 H 0.005595 -0.034185 0.384691 -0.000566 0.640128 0.000185 6 H 0.381519 0.002609 0.002607 -0.064427 0.000185 0.637971 7 O 0.253872 -0.030103 0.212090 -0.052547 -0.043705 -0.034070 8 O 0.253882 0.212118 -0.030108 -0.052520 0.002522 -0.034081 9 H 0.005598 0.384697 -0.034189 -0.000566 -0.006159 0.000185 10 C 0.000556 -0.047978 0.340978 0.002536 -0.056375 -0.000377 11 H -0.000341 0.005249 -0.035463 0.000084 -0.005451 -0.000001 12 C 0.000553 0.340956 -0.047965 0.002536 0.003022 -0.000378 13 H -0.000342 -0.035468 0.005249 0.000084 -0.000135 -0.000002 14 C 0.000701 -0.023828 -0.025698 -0.001129 0.005424 0.000125 15 H -0.001265 0.002825 -0.010752 -0.000590 0.000265 0.000144 16 C 0.000709 -0.025684 -0.023818 -0.001137 0.000077 0.000125 17 H -0.001249 -0.010704 0.002812 -0.000576 -0.000033 0.000142 18 C -0.000113 -0.016909 -0.037088 -0.000117 0.001536 0.000015 19 H 0.000000 0.000020 0.002387 0.000001 0.000294 0.000000 20 C -0.000113 -0.037063 -0.016905 -0.000117 0.001233 0.000015 21 H 0.000000 0.002386 0.000021 0.000001 0.000008 0.000000 22 H 0.000012 0.004307 0.000226 0.000003 0.000009 -0.000002 23 H 0.000012 0.000226 0.004303 0.000002 -0.000144 -0.000002 7 8 9 10 11 12 1 C 0.253872 0.253882 0.005598 0.000556 -0.000341 0.000553 2 C -0.030103 0.212118 0.384697 -0.047978 0.005249 0.340956 3 C 0.212090 -0.030108 -0.034189 0.340978 -0.035463 -0.047965 4 H -0.052547 -0.052520 -0.000566 0.002536 0.000084 0.002536 5 H -0.043705 0.002522 -0.006159 -0.056375 -0.005451 0.003022 6 H -0.034070 -0.034081 0.000185 -0.000377 -0.000001 -0.000378 7 O 8.306213 -0.046110 0.002523 -0.046132 0.000816 -0.000983 8 O -0.046110 8.306184 -0.043709 -0.000981 -0.000071 -0.046137 9 H 0.002523 -0.043709 0.640155 0.003021 -0.000135 -0.056393 10 C -0.046132 -0.000981 0.003021 5.036105 0.379563 0.007293 11 H 0.000816 -0.000071 -0.000135 0.379563 0.641742 -0.000152 12 C -0.000983 -0.046137 -0.056393 0.007293 -0.000152 5.036232 13 H -0.000071 0.000816 -0.005453 -0.000152 0.000000 0.379563 14 C -0.002888 0.001001 0.000078 0.345072 -0.039427 -0.041351 15 H 0.010519 -0.000411 -0.000033 -0.032597 -0.001515 0.001424 16 C 0.001001 -0.002830 0.005426 -0.041370 0.005203 0.345071 17 H -0.000408 0.010450 0.000262 0.001440 -0.000142 -0.032542 18 C 0.002629 0.000874 0.001232 0.342250 -0.033445 -0.052266 19 H -0.000062 0.000004 0.000007 -0.042809 -0.006905 0.005205 20 C 0.000874 0.002629 0.001535 -0.052224 0.006773 0.342177 21 H 0.000004 -0.000062 0.000295 0.005203 -0.000119 -0.042804 22 H -0.000017 0.000177 -0.000144 0.001698 -0.000154 -0.029727 23 H 0.000179 -0.000016 0.000009 -0.029682 -0.002876 0.001712 13 14 15 16 17 18 1 C -0.000342 0.000701 -0.001265 0.000709 -0.001249 -0.000113 2 C -0.035468 -0.023828 0.002825 -0.025684 -0.010704 -0.016909 3 C 0.005249 -0.025698 -0.010752 -0.023818 0.002812 -0.037088 4 H 0.000084 -0.001129 -0.000590 -0.001137 -0.000576 -0.000117 5 H -0.000135 0.005424 0.000265 0.000077 -0.000033 0.001536 6 H -0.000002 0.000125 0.000144 0.000125 0.000142 0.000015 7 O -0.000071 -0.002888 0.010519 0.001001 -0.000408 0.002629 8 O 0.000816 0.001001 -0.000411 -0.002830 0.010450 0.000874 9 H -0.005453 0.000078 -0.000033 0.005426 0.000262 0.001232 10 C -0.000152 0.345072 -0.032597 -0.041370 0.001440 0.342250 11 H 0.000000 -0.039427 -0.001515 0.005203 -0.000142 -0.033445 12 C 0.379563 -0.041351 0.001424 0.345071 -0.032542 -0.052266 13 H 0.641735 0.005202 -0.000142 -0.039424 -0.001528 0.006771 14 C 0.005202 4.981744 0.369587 0.358553 -0.034019 -0.029915 15 H -0.000142 0.369587 0.628875 -0.034037 -0.012363 0.005056 16 C -0.039424 0.358553 -0.034037 4.981630 0.369593 -0.033144 17 H -0.001528 -0.034019 -0.012363 0.369593 0.628858 0.001028 18 C 0.006771 -0.029915 0.005056 -0.033144 0.001028 4.938095 19 H -0.000119 0.003434 -0.000217 -0.000117 0.000022 0.378324 20 C -0.033440 -0.033158 0.001027 -0.029937 0.005056 0.645203 21 H -0.006902 -0.000115 0.000022 0.003430 -0.000217 -0.045990 22 H -0.002863 -0.031403 0.004570 0.376491 -0.036043 0.001957 23 H -0.000154 0.376502 -0.036037 -0.031400 0.004563 -0.004934 19 20 21 22 23 1 C 0.000000 -0.000113 0.000000 0.000012 0.000012 2 C 0.000020 -0.037063 0.002386 0.004307 0.000226 3 C 0.002387 -0.016905 0.000021 0.000226 0.004303 4 H 0.000001 -0.000117 0.000001 0.000003 0.000002 5 H 0.000294 0.001233 0.000008 0.000009 -0.000144 6 H 0.000000 0.000015 0.000000 -0.000002 -0.000002 7 O -0.000062 0.000874 0.000004 -0.000017 0.000179 8 O 0.000004 0.002629 -0.000062 0.000177 -0.000016 9 H 0.000007 0.001535 0.000295 -0.000144 0.000009 10 C -0.042809 -0.052224 0.005203 0.001698 -0.029682 11 H -0.006905 0.006773 -0.000119 -0.000154 -0.002876 12 C 0.005205 0.342177 -0.042804 -0.029727 0.001712 13 H -0.000119 -0.033440 -0.006902 -0.002863 -0.000154 14 C 0.003434 -0.033158 -0.000115 -0.031403 0.376502 15 H -0.000217 0.001027 0.000022 0.004570 -0.036037 16 C -0.000117 -0.029937 0.003430 0.376491 -0.031400 17 H 0.000022 0.005056 -0.000217 -0.036043 0.004563 18 C 0.378324 0.645203 -0.045990 0.001957 -0.004934 19 H 0.626045 -0.046001 -0.006456 -0.000010 0.000613 20 C -0.046001 4.938255 0.378320 -0.004948 0.001951 21 H -0.006456 0.378320 0.626028 0.000617 -0.000009 22 H -0.000010 -0.004948 0.000617 0.630053 -0.012921 23 H 0.000613 0.001951 -0.000009 -0.012921 0.630004 Mulliken charges: 1 1 C 0.305953 2 C 0.174828 3 C 0.174778 4 H 0.087971 5 H 0.101762 6 H 0.107697 7 O -0.533624 8 O -0.533619 9 H 0.101758 10 C -0.115036 11 H 0.086769 12 C -0.115048 13 H 0.086774 14 C -0.184493 15 H 0.105645 16 C -0.184413 17 H 0.105597 18 C -0.071050 19 H 0.086339 20 C -0.071141 21 H 0.086341 22 H 0.098111 23 H 0.098100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.501621 2 C 0.276585 3 C 0.276540 7 O -0.533624 8 O -0.533619 10 C -0.028267 12 C -0.028273 14 C 0.019251 16 C 0.019295 18 C 0.015289 20 C 0.015200 Electronic spatial extent (au): = 1324.7236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3495 Y= 0.0000 Z= 0.1242 Tot= 1.3552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5861 YY= -66.7568 ZZ= -63.3063 XY= -0.0003 XZ= -2.0027 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2970 YY= -1.8737 ZZ= 1.5767 XY= -0.0003 XZ= -2.0027 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5066 YYY= 0.0005 ZZZ= -2.6578 XYY= 9.4993 XXY= -0.0016 XXZ= 1.8129 XZZ= -6.5565 YZZ= 0.0008 YYZ= -2.6794 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5929 YYYY= -451.4863 ZZZZ= -383.7889 XXXY= -0.0025 XXXZ= -15.4287 YYYX= 0.0015 YYYZ= -0.0006 ZZZX= 8.6238 ZZZY= 0.0005 XXYY= -234.3593 XXZZ= -209.7201 YYZZ= -136.7610 XXYZ= -0.0001 YYXZ= -4.0403 ZZXY= 0.0074 N-N= 6.751325084235D+02 E-N=-2.515473788225D+03 KE= 4.958229024463D+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 0.018488996 -0.000001026 -0.023337320 2 6 -0.012768559 -0.007597713 0.002656846 3 6 -0.012772394 0.007598184 0.002680113 4 1 -0.007392875 -0.000002698 0.000271647 5 1 0.006978285 -0.006339256 0.006173796 6 1 0.001087101 0.000000867 0.009474295 7 8 -0.003038955 -0.012879154 0.004473615 8 8 -0.003037558 0.012876712 0.004488244 9 1 0.006969541 0.006346313 0.006184692 10 6 0.002713710 0.002069751 -0.004810419 11 1 -0.000203066 -0.009037063 -0.001024548 12 6 0.002743381 -0.002071772 -0.004814331 13 1 -0.000192838 0.009039787 -0.001027732 14 6 -0.003379349 0.007664627 0.007958703 15 1 0.005639781 -0.001393022 -0.003202159 16 6 -0.003292176 -0.007658217 0.007963696 17 1 0.005579687 0.001389382 -0.003209776 18 6 -0.004202062 -0.001170339 0.002386000 19 1 0.006561216 -0.000763373 -0.003332540 20 6 -0.004215277 0.001167792 0.002386375 21 1 0.006560928 0.000761084 -0.003336843 22 1 -0.004439355 0.000946928 -0.004497194 23 1 -0.004388161 -0.000947792 -0.004505158 ------------------------------------------------------------------- Cartesian Forces: Max 0.023337320 RMS 0.006551776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012695828 RMS 0.003037370 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 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05500 0.06857 0.07170 Eigenvalues --- 0.07700 0.07765 0.07850 0.07850 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20784 0.23751 0.24148 Eigenvalues --- 0.25430 0.25787 0.27144 0.27712 0.27808 Eigenvalues --- 0.29934 0.32906 0.32906 0.32938 0.32940 Eigenvalues --- 0.33155 0.33162 0.33284 0.33291 0.33747 Eigenvalues --- 0.33782 0.36132 0.36216 0.36216 0.36260 Eigenvalues --- 0.39147 0.39353 0.50944 RFO step: Lambda=-7.86184616D-03 EMin= 3.62582351D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02306664 RMS(Int)= 0.00060245 Iteration 2 RMS(Cart)= 0.00053492 RMS(Int)= 0.00029820 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07699 -0.00092 0.00000 -0.00265 -0.00265 2.07434 R2 2.07759 -0.00371 0.00000 -0.01074 -0.01074 2.06685 R3 2.71857 -0.01269 0.00000 -0.03225 -0.03210 2.68647 R4 2.71854 -0.01270 0.00000 -0.03226 -0.03211 2.68643 R5 2.94306 -0.00474 0.00000 -0.01536 -0.01519 2.92786 R6 2.72840 -0.00462 0.00000 -0.01128 -0.01133 2.71707 R7 2.09161 -0.00847 0.00000 -0.02512 -0.02512 2.06648 R8 2.93617 -0.00204 0.00000 -0.00731 -0.00719 2.92898 R9 2.09157 -0.00846 0.00000 -0.02509 -0.02509 2.06648 R10 2.72846 -0.00463 0.00000 -0.01129 -0.01134 2.71712 R11 2.93627 -0.00205 0.00000 -0.00730 -0.00718 2.92909 R12 2.09216 -0.00903 0.00000 -0.02680 -0.02680 2.06536 R13 2.93040 -0.00030 0.00000 0.00074 0.00066 2.93106 R14 2.86809 0.00113 0.00000 0.00164 0.00160 2.86969 R15 2.09217 -0.00903 0.00000 -0.02681 -0.02681 2.06537 R16 2.93040 -0.00030 0.00000 0.00077 0.00069 2.93108 R17 2.86816 0.00112 0.00000 0.00161 0.00157 2.86972 R18 2.08781 -0.00655 0.00000 -0.01929 -0.01929 2.06851 R19 2.91813 0.00335 0.00000 0.01675 0.01651 2.93464 R20 2.08544 -0.00612 0.00000 -0.01796 -0.01796 2.06748 R21 2.08768 -0.00650 0.00000 -0.01915 -0.01915 2.06853 R22 2.08555 -0.00615 0.00000 -0.01806 -0.01806 2.06749 R23 2.03745 0.00548 0.00000 0.01482 0.01482 2.05227 R24 2.53608 -0.00475 0.00000 -0.01082 -0.01093 2.52515 R25 2.03744 0.00549 0.00000 0.01483 0.01483 2.05227 A1 2.01652 -0.00802 0.00000 -0.07510 -0.07503 1.94149 A2 1.91194 0.00110 0.00000 0.00964 0.00950 1.92144 A3 1.91198 0.00110 0.00000 0.00961 0.00947 1.92145 A4 1.87356 0.00166 0.00000 0.02256 0.02188 1.89544 A5 1.87354 0.00166 0.00000 0.02257 0.02189 1.89543 A6 1.87060 0.00329 0.00000 0.01710 0.01686 1.88746 A7 1.83646 -0.00151 0.00000 -0.00057 -0.00072 1.83574 A8 1.99183 -0.00106 0.00000 -0.03102 -0.03216 1.95967 A9 1.91459 0.00026 0.00000 -0.00358 -0.00372 1.91087 A10 1.81449 0.00233 0.00000 0.04415 0.04483 1.85932 A11 1.95088 0.00322 0.00000 0.03462 0.03453 1.98541 A12 1.95078 -0.00286 0.00000 -0.03680 -0.03824 1.91254 A13 1.99188 -0.00106 0.00000 -0.03106 -0.03220 1.95968 A14 1.83643 -0.00151 0.00000 -0.00058 -0.00073 1.83570 A15 1.91453 0.00026 0.00000 -0.00356 -0.00371 1.91082 A16 1.81450 0.00233 0.00000 0.04416 0.04484 1.85933 A17 1.95095 -0.00286 0.00000 -0.03686 -0.03831 1.91264 A18 1.95073 0.00322 0.00000 0.03471 0.03463 1.98536 A19 1.91067 -0.00014 0.00000 -0.00763 -0.00739 1.90328 A20 1.91065 -0.00014 0.00000 -0.00763 -0.00739 1.90326 A21 1.92791 -0.00021 0.00000 -0.01014 -0.01017 1.91774 A22 1.90713 -0.00113 0.00000 -0.00829 -0.00833 1.89880 A23 1.84544 0.00098 0.00000 0.01600 0.01602 1.86146 A24 1.93130 -0.00008 0.00000 0.00339 0.00327 1.93457 A25 1.97473 -0.00103 0.00000 -0.01301 -0.01298 1.96175 A26 1.87412 0.00152 0.00000 0.01292 0.01296 1.88708 A27 1.92784 -0.00021 0.00000 -0.01013 -0.01016 1.91768 A28 1.90766 -0.00113 0.00000 -0.00844 -0.00848 1.89918 A29 1.84538 0.00099 0.00000 0.01600 0.01602 1.86140 A30 1.93129 -0.00008 0.00000 0.00340 0.00328 1.93457 A31 1.97479 -0.00104 0.00000 -0.01303 -0.01300 1.96179 A32 1.87367 0.00152 0.00000 0.01307 0.01311 1.88679 A33 1.90669 0.00007 0.00000 -0.00144 -0.00138 1.90531 A34 1.91979 -0.00142 0.00000 -0.01041 -0.01043 1.90936 A35 1.91185 -0.00078 0.00000 -0.01254 -0.01250 1.89935 A36 1.93610 0.00129 0.00000 0.01216 0.01205 1.94816 A37 1.85908 -0.00022 0.00000 0.00203 0.00189 1.86097 A38 1.92929 0.00109 0.00000 0.01025 0.01019 1.93948 A39 1.91980 -0.00142 0.00000 -0.01040 -0.01042 1.90938 A40 1.90718 0.00007 0.00000 -0.00148 -0.00142 1.90576 A41 1.91135 -0.00078 0.00000 -0.01247 -0.01243 1.89892 A42 1.93617 0.00129 0.00000 0.01213 0.01203 1.94820 A43 1.92916 0.00109 0.00000 0.01025 0.01019 1.93935 A44 1.85913 -0.00022 0.00000 0.00202 0.00189 1.86102 A45 2.07996 0.00514 0.00000 0.03309 0.03312 2.11308 A46 1.99985 -0.00017 0.00000 -0.00586 -0.00592 1.99393 A47 2.20326 -0.00496 0.00000 -0.02716 -0.02714 2.17612 A48 1.99979 -0.00017 0.00000 -0.00585 -0.00592 1.99387 A49 2.08000 0.00514 0.00000 0.03309 0.03311 2.11311 A50 2.20329 -0.00496 0.00000 -0.02716 -0.02714 2.17615 D1 1.75086 0.00336 0.00000 0.02693 0.02705 1.77791 D2 -2.33027 -0.00478 0.00000 -0.04508 -0.04551 -2.37578 D3 -0.32218 -0.00045 0.00000 0.00035 0.00018 -0.32199 D4 -1.75065 -0.00336 0.00000 -0.02700 -0.02711 -1.77777 D5 2.33046 0.00478 0.00000 0.04503 0.04547 2.37593 D6 0.32235 0.00045 0.00000 -0.00040 -0.00023 0.32213 D7 -1.97753 -0.00137 0.00000 -0.03751 -0.03732 -2.01485 D8 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D9 2.10113 0.00308 0.00000 0.03886 0.03871 2.13984 D10 0.00025 0.00000 0.00000 -0.00006 -0.00006 0.00020 D11 1.97804 0.00136 0.00000 0.03740 0.03721 2.01525 D12 -2.20427 0.00445 0.00000 0.07632 0.07597 -2.12830 D13 2.20456 -0.00445 0.00000 -0.07632 -0.07598 2.12858 D14 -2.10084 -0.00309 0.00000 -0.03887 -0.03871 -2.13955 D15 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D16 -0.19630 0.00026 0.00000 0.00261 0.00249 -0.19381 D17 -2.29545 0.00106 0.00000 0.01755 0.01838 -2.27707 D18 1.88070 0.00137 0.00000 0.01640 0.01644 1.89714 D19 -3.11898 0.00132 0.00000 0.01237 0.01229 -3.10669 D20 1.03535 0.00230 0.00000 0.02023 0.02014 1.05549 D21 -0.97660 0.00056 0.00000 0.00075 0.00060 -0.97599 D22 1.13411 0.00109 0.00000 -0.00536 -0.00549 1.12861 D23 -0.99475 0.00207 0.00000 0.00250 0.00236 -0.99239 D24 -3.00670 0.00033 0.00000 -0.01698 -0.01718 -3.02388 D25 -0.89157 -0.00206 0.00000 -0.05927 -0.05871 -0.95027 D26 -3.02042 -0.00108 0.00000 -0.05140 -0.05086 -3.07128 D27 1.25081 -0.00282 0.00000 -0.07089 -0.07039 1.18042 D28 0.19587 -0.00026 0.00000 -0.00251 -0.00239 0.19348 D29 2.29506 -0.00106 0.00000 -0.01749 -0.01832 2.27674 D30 -1.88097 -0.00136 0.00000 -0.01635 -0.01640 -1.89736 D31 3.11889 -0.00132 0.00000 -0.01243 -0.01235 3.10654 D32 -1.03574 -0.00230 0.00000 -0.02020 -0.02011 -1.05584 D33 0.97650 -0.00056 0.00000 -0.00082 -0.00068 0.97583 D34 0.89133 0.00206 0.00000 0.05930 0.05874 0.95007 D35 3.01989 0.00108 0.00000 0.05153 0.05098 3.07087 D36 -1.25105 0.00282 0.00000 0.07091 0.07041 -1.18064 D37 -1.13436 -0.00109 0.00000 0.00535 0.00549 -1.12888 D38 0.99420 -0.00207 0.00000 -0.00242 -0.00227 0.99193 D39 3.00644 -0.00034 0.00000 0.01696 0.01716 3.02360 D40 -1.08948 0.00054 0.00000 0.00830 0.00832 -1.08117 D41 1.03955 0.00127 0.00000 0.01582 0.01572 1.05527 D42 -3.11972 0.00121 0.00000 0.01377 0.01380 -3.10592 D43 1.03703 -0.00052 0.00000 -0.00765 -0.00770 1.02933 D44 -3.11712 0.00021 0.00000 -0.00014 -0.00030 -3.11742 D45 -0.99320 0.00015 0.00000 -0.00219 -0.00222 -0.99542 D46 -3.08324 -0.00084 0.00000 -0.01306 -0.01310 -3.09634 D47 -0.95420 -0.00011 0.00000 -0.00555 -0.00569 -0.95990 D48 1.16971 -0.00018 0.00000 -0.00760 -0.00761 1.16210 D49 2.12569 0.00024 0.00000 -0.00122 -0.00145 2.12425 D50 -1.03095 0.00091 0.00000 0.00320 0.00297 -1.02798 D51 0.01342 0.00044 0.00000 0.00824 0.00813 0.02155 D52 3.13996 0.00112 0.00000 0.01266 0.01255 -3.13068 D53 -2.12277 0.00014 0.00000 0.00320 0.00331 -2.11947 D54 1.00377 0.00081 0.00000 0.00763 0.00772 1.01149 D55 -1.03793 -0.00128 0.00000 -0.01639 -0.01630 -1.05423 D56 1.09152 -0.00055 0.00000 -0.00894 -0.00896 1.08256 D57 3.12182 -0.00121 0.00000 -0.01440 -0.01444 3.10738 D58 3.11847 -0.00022 0.00000 -0.00035 -0.00019 3.11828 D59 -1.03526 0.00051 0.00000 0.00710 0.00715 -1.02811 D60 0.99504 -0.00015 0.00000 0.00164 0.00167 0.99671 D61 0.95579 0.00011 0.00000 0.00499 0.00513 0.96092 D62 3.08524 0.00084 0.00000 0.01244 0.01247 3.09771 D63 -1.16764 0.00017 0.00000 0.00698 0.00698 -1.16066 D64 1.03114 -0.00091 0.00000 -0.00325 -0.00301 1.02813 D65 -2.12571 -0.00024 0.00000 0.00127 0.00149 -2.12422 D66 -3.13985 -0.00112 0.00000 -0.01270 -0.01258 3.13075 D67 -0.01352 -0.00044 0.00000 -0.00819 -0.00809 -0.02160 D68 -1.00395 -0.00081 0.00000 -0.00756 -0.00765 -1.01160 D69 2.12239 -0.00014 0.00000 -0.00305 -0.00315 2.11923 D70 -0.00108 0.00001 0.00000 0.00040 0.00039 -0.00068 D71 -2.11322 0.00002 0.00000 0.00123 0.00131 -2.11190 D72 2.11170 -0.00120 0.00000 -0.01536 -0.01539 2.09632 D73 2.11039 -0.00001 0.00000 -0.00037 -0.00046 2.10993 D74 -0.00175 0.00001 0.00000 0.00046 0.00046 -0.00129 D75 -2.06001 -0.00121 0.00000 -0.01613 -0.01624 -2.07625 D76 -2.11457 0.00121 0.00000 0.01624 0.01627 -2.09829 D77 2.05648 0.00123 0.00000 0.01708 0.01719 2.07367 D78 -0.00178 0.00001 0.00000 0.00049 0.00049 -0.00129 D79 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D80 -3.12520 -0.00084 0.00000 -0.00547 -0.00526 -3.13046 D81 3.12518 0.00084 0.00000 0.00547 0.00526 3.13044 D82 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.012696 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.122511 0.001800 NO RMS Displacement 0.023131 0.001200 NO Predicted change in Energy=-4.234868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310460 -0.000246 0.313478 2 6 0 -0.431050 -0.774816 -0.822437 3 6 0 -0.431204 0.774543 -0.822654 4 1 0 -2.183979 -0.000210 1.403861 5 1 0 -0.412552 1.189026 -1.834419 6 1 0 -3.368767 -0.000336 0.037369 7 8 0 -1.695029 1.150946 -0.249550 8 8 0 -1.694877 -1.151354 -0.249496 9 1 0 -0.412117 -1.189567 -1.834090 10 6 0 0.794095 1.291716 -0.026600 11 1 0 0.820132 2.384037 -0.052726 12 6 0 0.794214 -1.291572 -0.026173 13 1 0 0.820291 -2.383902 -0.051923 14 6 0 0.695158 0.776801 1.433136 15 1 0 -0.211353 1.179827 1.895715 16 6 0 0.695829 -0.776145 1.433434 17 1 0 -0.209729 -1.179824 1.897332 18 6 0 2.022690 0.668142 -0.665172 19 1 0 2.819560 1.286105 -1.068347 20 6 0 2.022752 -0.668108 -0.665008 21 1 0 2.819686 -1.286117 -1.067983 22 1 0 1.542153 -1.169824 2.004172 23 1 0 1.540354 1.171561 2.004784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.328615 0.000000 3 C 2.328669 1.549359 0.000000 4 H 1.097694 2.937546 2.937657 0.000000 5 H 3.103205 2.209327 1.093532 3.877975 0.000000 6 H 1.093732 3.157415 3.157428 1.808597 3.695589 7 O 1.421619 2.373690 1.437839 2.073162 2.039118 8 O 1.421596 1.437812 2.373702 2.073148 3.103823 9 H 3.103263 1.093535 2.209320 3.877937 2.378593 10 C 3.379805 2.530788 1.550008 3.547424 2.175948 11 H 3.952154 3.483714 2.179243 4.102555 2.474266 12 C 3.379628 1.549949 2.530782 3.547146 3.298394 13 H 3.951828 2.179152 3.483682 4.102065 4.178877 14 C 3.300178 2.960315 2.521365 2.982286 3.474746 15 H 2.881371 3.355182 2.757194 2.350673 3.735567 16 C 3.300620 2.521668 2.960535 2.982657 3.971054 17 H 2.883240 2.758652 3.356624 2.352162 4.424766 18 C 4.492292 2.850912 2.461243 4.735362 2.751157 19 H 5.466374 3.856725 3.299928 5.727287 3.323077 20 C 4.492238 2.461161 2.850964 4.735282 3.278289 21 H 5.466288 3.299850 3.856786 5.727149 4.142599 22 H 4.366806 3.469767 3.957985 3.951257 4.911194 23 H 4.366053 3.958282 3.469736 3.950292 4.307392 6 7 8 9 10 6 H 0.000000 7 O 2.051627 0.000000 8 O 2.051595 2.302301 0.000000 9 H 3.695728 3.103970 2.039086 0.000000 10 C 4.359233 2.503050 3.494747 3.298292 0.000000 11 H 4.820812 2.808075 4.343154 4.178797 1.092944 12 C 4.359098 3.494584 2.503020 2.175822 2.583288 13 H 4.820536 4.342931 2.807896 2.474144 3.675798 14 C 4.366645 2.946932 3.501614 3.970822 1.551050 15 H 3.849091 2.608504 3.498169 4.423323 2.172266 16 C 4.367129 3.501759 2.947628 3.474935 2.533260 17 H 3.850997 3.499673 2.610622 3.736920 3.289026 18 C 5.477977 3.771906 4.159767 3.278069 1.518573 19 H 6.416613 4.590229 5.195370 4.142348 2.277669 20 C 5.477931 4.159743 3.771862 2.750865 2.399598 21 H 6.416541 5.195360 4.590138 3.322769 3.439872 22 H 5.417856 4.576526 3.944329 4.307183 3.277622 23 H 5.416967 3.943367 4.576509 4.911621 2.167455 11 12 13 14 15 11 H 0.000000 12 C 3.675796 0.000000 13 H 4.767939 1.092945 0.000000 14 C 2.192399 2.533290 3.494439 0.000000 15 H 2.512072 3.288257 4.190197 1.094610 0.000000 16 C 3.494407 1.551063 2.192409 1.552946 2.205110 17 H 4.190996 2.172616 2.512039 2.205148 2.359653 18 C 2.183010 2.399573 3.337186 2.485366 3.436700 19 H 2.496929 3.439850 4.301063 3.321128 4.240683 20 C 3.337181 1.518593 2.183056 2.872712 3.868254 21 H 4.301046 2.277704 2.497017 3.876190 4.904242 22 H 4.169181 2.167150 2.494514 2.198370 2.933838 23 H 2.494427 3.278496 4.170114 1.094063 1.755118 16 17 18 19 20 16 C 0.000000 17 H 1.094620 0.000000 18 C 2.872399 3.868475 0.000000 19 H 3.875825 4.904350 1.086015 0.000000 20 C 2.485127 3.436774 1.336250 2.148612 0.000000 21 H 3.320833 4.240489 2.148625 2.572222 1.086015 22 H 1.094071 1.755166 3.276344 4.135665 2.758118 23 H 2.198460 2.933147 2.759482 3.330709 3.277938 21 22 23 21 H 0.000000 22 H 3.329227 0.000000 23 H 4.137484 2.341386 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 -2.305490 -0.000074 0.307123 2 6 0 -0.424525 -0.774805 -0.826106 3 6 0 -0.424574 0.774554 -0.826369 4 1 0 -2.180553 -0.000014 1.397684 5 1 0 -0.404462 1.189006 -1.838119 6 1 0 -3.363405 -0.000101 0.029516 7 8 0 -1.689184 1.151060 -0.255067 8 8 0 -1.689188 -1.151241 -0.254944 9 1 0 -0.404188 -1.189587 -1.837719 10 6 0 0.799631 1.291668 -0.028597 11 1 0 0.825779 2.383987 -0.054718 12 6 0 0.799575 -1.291619 -0.028093 13 1 0 0.825615 -2.383952 -0.053773 14 6 0 0.698592 0.776804 1.431013 15 1 0 -0.208545 1.179905 1.892296 16 6 0 0.699158 -0.776143 1.431358 17 1 0 -0.207083 -1.179747 1.893986 18 6 0 2.029087 0.667993 -0.665409 19 1 0 2.826569 1.285890 -1.067474 20 6 0 2.029059 -0.668257 -0.665206 21 1 0 2.826521 -1.286332 -1.067034 22 1 0 1.544647 -1.169861 2.003306 23 1 0 1.543004 1.171524 2.003846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140576 1.1758576 1.0768241 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0089347796 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000498 0.000025 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601287354 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008447501 0.000001347 -0.008075078 2 6 -0.004728756 -0.002849882 0.001411729 3 6 -0.004727056 0.002848437 0.001419795 4 1 -0.002005930 0.000000975 0.002416838 5 1 0.000712924 -0.000557169 -0.000537032 6 1 -0.002011285 0.000001270 0.002108845 7 8 0.002382459 -0.004974670 0.000380380 8 8 0.002377108 0.004973245 0.000386995 9 1 0.000708874 0.000559466 -0.000536874 10 6 0.000859971 0.000409493 -0.001069770 11 1 -0.000136506 0.000281669 0.000184973 12 6 0.000876364 -0.000411035 -0.001067113 13 1 -0.000129076 -0.000281290 0.000186333 14 6 0.000463838 0.000860075 0.001574964 15 1 -0.000106490 -0.000430534 -0.000610876 16 6 0.000486536 -0.000858467 0.001577082 17 1 -0.000113588 0.000430297 -0.000632078 18 6 -0.002366293 0.004011751 0.000526505 19 1 0.000629552 -0.000903535 -0.000170035 20 6 -0.002373760 -0.004012410 0.000530857 21 1 0.000628650 0.000903808 -0.000172137 22 1 0.000054024 0.000512827 0.000092097 23 1 0.000070939 -0.000515670 0.000073600 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447501 RMS 0.002228478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005138795 RMS 0.000934978 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.38D-03 DEPred=-4.23D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6923D-01 Trust test= 1.04D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01844 0.01946 0.02872 0.03131 0.03602 Eigenvalues --- 0.04166 0.04408 0.04473 0.04916 0.04922 Eigenvalues --- 0.05167 0.05196 0.05463 0.06575 0.06953 Eigenvalues --- 0.07472 0.07644 0.07768 0.07804 0.08190 Eigenvalues --- 0.08415 0.08821 0.09130 0.10037 0.10240 Eigenvalues --- 0.11742 0.12070 0.12155 0.15544 0.15994 Eigenvalues --- 0.16318 0.19022 0.20796 0.23714 0.24186 Eigenvalues --- 0.25262 0.25775 0.27147 0.27761 0.27794 Eigenvalues --- 0.29941 0.32047 0.32906 0.32923 0.32939 Eigenvalues --- 0.33105 0.33159 0.33249 0.33288 0.33749 Eigenvalues --- 0.34307 0.35122 0.36126 0.36216 0.36255 Eigenvalues --- 0.39352 0.39484 0.51718 RFO step: Lambda=-5.92277398D-04 EMin= 3.65413950D-03 Quartic linear search produced a step of 0.11709. Iteration 1 RMS(Cart)= 0.00833049 RMS(Int)= 0.00008991 Iteration 2 RMS(Cart)= 0.00007126 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00217 -0.00031 0.00728 0.00697 2.08131 R2 2.06685 0.00141 -0.00126 0.00514 0.00388 2.07074 R3 2.68647 -0.00402 -0.00376 -0.01132 -0.01503 2.67144 R4 2.68643 -0.00402 -0.00376 -0.01130 -0.01502 2.67141 R5 2.92786 0.00062 -0.00178 0.00654 0.00475 2.93262 R6 2.71707 -0.00513 -0.00133 -0.01369 -0.01503 2.70204 R7 2.06648 0.00030 -0.00294 0.00210 -0.00084 2.06564 R8 2.92898 -0.00006 -0.00084 0.00032 -0.00051 2.92847 R9 2.06648 0.00030 -0.00294 0.00210 -0.00084 2.06564 R10 2.71712 -0.00514 -0.00133 -0.01372 -0.01506 2.70206 R11 2.92909 -0.00007 -0.00084 0.00029 -0.00054 2.92855 R12 2.06536 0.00027 -0.00314 0.00209 -0.00104 2.06432 R13 2.93106 0.00119 0.00008 0.00452 0.00458 2.93564 R14 2.86969 -0.00172 0.00019 -0.00636 -0.00617 2.86352 R15 2.06537 0.00027 -0.00314 0.00209 -0.00104 2.06432 R16 2.93108 0.00118 0.00008 0.00450 0.00457 2.93565 R17 2.86972 -0.00173 0.00018 -0.00635 -0.00616 2.86356 R18 2.06851 -0.00033 -0.00226 -0.00026 -0.00252 2.06599 R19 2.93464 0.00062 0.00193 0.00100 0.00289 2.93753 R20 2.06748 -0.00009 -0.00210 0.00047 -0.00163 2.06585 R21 2.06853 -0.00033 -0.00224 -0.00028 -0.00253 2.06601 R22 2.06749 -0.00009 -0.00211 0.00047 -0.00165 2.06585 R23 2.05227 0.00001 0.00174 -0.00061 0.00113 2.05340 R24 2.52515 0.00270 -0.00128 0.00578 0.00450 2.52965 R25 2.05227 0.00001 0.00174 -0.00061 0.00113 2.05340 A1 1.94149 -0.00237 -0.00879 -0.02287 -0.03163 1.90986 A2 1.92144 0.00036 0.00111 0.00520 0.00625 1.92769 A3 1.92145 0.00036 0.00111 0.00522 0.00627 1.92772 A4 1.89544 0.00031 0.00256 0.00480 0.00720 1.90264 A5 1.89543 0.00032 0.00256 0.00481 0.00722 1.90265 A6 1.88746 0.00111 0.00197 0.00352 0.00542 1.89288 A7 1.83574 -0.00051 -0.00008 -0.00233 -0.00246 1.83328 A8 1.95967 -0.00021 -0.00377 -0.00331 -0.00720 1.95247 A9 1.91087 0.00026 -0.00044 0.00176 0.00130 1.91217 A10 1.85932 0.00068 0.00525 0.00778 0.01313 1.87244 A11 1.98541 -0.00023 0.00404 -0.00662 -0.00258 1.98283 A12 1.91254 0.00000 -0.00448 0.00241 -0.00226 1.91028 A13 1.95968 -0.00021 -0.00377 -0.00333 -0.00722 1.95246 A14 1.83570 -0.00051 -0.00009 -0.00229 -0.00242 1.83328 A15 1.91082 0.00026 -0.00043 0.00180 0.00135 1.91217 A16 1.85933 0.00068 0.00525 0.00777 0.01311 1.87245 A17 1.91264 -0.00001 -0.00449 0.00234 -0.00233 1.91031 A18 1.98536 -0.00023 0.00405 -0.00661 -0.00256 1.98280 A19 1.90328 -0.00007 -0.00087 -0.00149 -0.00231 1.90096 A20 1.90326 -0.00007 -0.00087 -0.00147 -0.00230 1.90096 A21 1.91774 0.00022 -0.00119 0.00248 0.00129 1.91903 A22 1.89880 0.00010 -0.00097 0.00076 -0.00022 1.89858 A23 1.86146 -0.00064 0.00188 -0.00700 -0.00513 1.85632 A24 1.93457 -0.00005 0.00038 0.00011 0.00047 1.93504 A25 1.96175 0.00032 -0.00152 0.00444 0.00292 1.96468 A26 1.88708 0.00002 0.00152 -0.00115 0.00037 1.88745 A27 1.91768 0.00022 -0.00119 0.00251 0.00133 1.91901 A28 1.89918 0.00010 -0.00099 0.00055 -0.00044 1.89873 A29 1.86140 -0.00064 0.00188 -0.00696 -0.00509 1.85631 A30 1.93457 -0.00005 0.00038 0.00010 0.00046 1.93503 A31 1.96179 0.00031 -0.00152 0.00442 0.00290 1.96469 A32 1.88679 0.00003 0.00154 -0.00099 0.00055 1.88734 A33 1.90531 -0.00027 -0.00016 -0.00465 -0.00481 1.90051 A34 1.90936 0.00011 -0.00122 0.00228 0.00106 1.91042 A35 1.89935 0.00034 -0.00146 0.00585 0.00439 1.90374 A36 1.94816 -0.00015 0.00141 -0.00505 -0.00366 1.94449 A37 1.86097 0.00027 0.00022 0.00465 0.00486 1.86583 A38 1.93948 -0.00028 0.00119 -0.00287 -0.00169 1.93779 A39 1.90938 0.00011 -0.00122 0.00227 0.00104 1.91042 A40 1.90576 -0.00028 -0.00017 -0.00487 -0.00503 1.90073 A41 1.89892 0.00035 -0.00146 0.00607 0.00462 1.90354 A42 1.94820 -0.00015 0.00141 -0.00511 -0.00372 1.94448 A43 1.93935 -0.00028 0.00119 -0.00277 -0.00159 1.93776 A44 1.86102 0.00027 0.00022 0.00462 0.00483 1.86585 A45 2.11308 0.00107 0.00388 0.00492 0.00879 2.12188 A46 1.99393 0.00014 -0.00069 0.00303 0.00233 1.99626 A47 2.17612 -0.00120 -0.00318 -0.00802 -0.01120 2.16492 A48 1.99387 0.00014 -0.00069 0.00308 0.00238 1.99625 A49 2.11311 0.00107 0.00388 0.00490 0.00877 2.12188 A50 2.17615 -0.00120 -0.00318 -0.00804 -0.01123 2.16492 D1 1.77791 0.00108 0.00317 0.00010 0.00331 1.78122 D2 -2.37578 -0.00142 -0.00533 -0.02181 -0.02724 -2.40302 D3 -0.32199 -0.00026 0.00002 -0.01152 -0.01155 -0.33354 D4 -1.77777 -0.00108 -0.00317 -0.00013 -0.00335 -1.78112 D5 2.37593 0.00142 0.00532 0.02175 0.02717 2.40310 D6 0.32213 0.00026 -0.00003 0.01148 0.01150 0.33362 D7 -2.01485 -0.00040 -0.00437 -0.00632 -0.01066 -2.02551 D8 0.00020 0.00000 -0.00001 -0.00007 -0.00008 0.00012 D9 2.13984 -0.00044 0.00453 -0.00833 -0.00382 2.13602 D10 0.00020 0.00000 -0.00001 -0.00007 -0.00007 0.00012 D11 2.01525 0.00040 0.00436 0.00618 0.01051 2.02576 D12 -2.12830 -0.00003 0.00890 -0.00208 0.00677 -2.12153 D13 2.12858 0.00003 -0.00890 0.00201 -0.00685 2.12174 D14 -2.13955 0.00043 -0.00453 0.00825 0.00374 -2.13581 D15 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00009 D16 -0.19381 0.00003 0.00029 -0.00610 -0.00581 -0.19962 D17 -2.27707 0.00020 0.00215 -0.00487 -0.00259 -2.27966 D18 1.89714 -0.00013 0.00193 -0.00922 -0.00727 1.88987 D19 -3.10669 -0.00020 0.00144 -0.00209 -0.00067 -3.10736 D20 1.05549 -0.00034 0.00236 -0.00413 -0.00178 1.05371 D21 -0.97599 -0.00008 0.00007 0.00043 0.00048 -0.97552 D22 1.12861 0.00041 -0.00064 0.00379 0.00314 1.13176 D23 -0.99239 0.00027 0.00028 0.00176 0.00204 -0.99035 D24 -3.02388 0.00053 -0.00201 0.00632 0.00429 -3.01958 D25 -0.95027 -0.00030 -0.00687 -0.00349 -0.01029 -0.96056 D26 -3.07128 -0.00044 -0.00595 -0.00552 -0.01140 -3.08268 D27 1.18042 -0.00018 -0.00824 -0.00096 -0.00914 1.17128 D28 0.19348 -0.00002 -0.00028 0.00622 0.00593 0.19942 D29 2.27674 -0.00019 -0.00215 0.00498 0.00271 2.27945 D30 -1.89736 0.00013 -0.00192 0.00925 0.00730 -1.89006 D31 3.10654 0.00020 -0.00145 0.00214 0.00071 3.10725 D32 -1.05584 0.00034 -0.00235 0.00429 0.00195 -1.05389 D33 0.97583 0.00008 -0.00008 -0.00037 -0.00042 0.97540 D34 0.95007 0.00030 0.00688 0.00356 0.01037 0.96043 D35 3.07087 0.00044 0.00597 0.00571 0.01160 3.08248 D36 -1.18064 0.00018 0.00824 0.00105 0.00923 -1.17141 D37 -1.12888 -0.00041 0.00064 -0.00366 -0.00301 -1.13189 D38 0.99193 -0.00027 -0.00027 -0.00151 -0.00178 0.99015 D39 3.02360 -0.00053 0.00201 -0.00617 -0.00415 3.01945 D40 -1.08117 -0.00014 0.00097 0.00352 0.00449 -1.07668 D41 1.05527 -0.00043 0.00184 -0.00424 -0.00241 1.05286 D42 -3.10592 -0.00050 0.00162 -0.00271 -0.00108 -3.10700 D43 1.02933 0.00017 -0.00090 0.00715 0.00624 1.03557 D44 -3.11742 -0.00012 -0.00004 -0.00061 -0.00066 -3.11808 D45 -0.99542 -0.00019 -0.00026 0.00093 0.00067 -0.99475 D46 -3.09634 0.00055 -0.00153 0.01199 0.01045 -3.08588 D47 -0.95990 0.00025 -0.00067 0.00423 0.00355 -0.95635 D48 1.16210 0.00018 -0.00089 0.00577 0.00488 1.16698 D49 2.12425 0.00011 -0.00017 0.00550 0.00531 2.12956 D50 -1.02798 -0.00004 0.00035 -0.00086 -0.00055 -1.02854 D51 0.02155 0.00007 0.00095 0.00441 0.00537 0.02692 D52 -3.13068 -0.00008 0.00147 -0.00195 -0.00050 -3.13118 D53 -2.11947 -0.00009 0.00039 0.00218 0.00260 -2.11687 D54 1.01149 -0.00025 0.00090 -0.00418 -0.00327 1.00822 D55 -1.05423 0.00043 -0.00191 0.00356 0.00166 -1.05257 D56 1.08256 0.00014 -0.00105 -0.00442 -0.00546 1.07710 D57 3.10738 0.00050 -0.00169 0.00178 0.00008 3.10746 D58 3.11828 0.00012 -0.00002 0.00002 0.00002 3.11830 D59 -1.02811 -0.00017 0.00084 -0.00795 -0.00711 -1.03522 D60 0.99671 0.00019 0.00020 -0.00176 -0.00156 0.99514 D61 0.96092 -0.00025 0.00060 -0.00489 -0.00428 0.95664 D62 3.09771 -0.00055 0.00146 -0.01287 -0.01141 3.08630 D63 -1.16066 -0.00019 0.00082 -0.00667 -0.00586 -1.16652 D64 1.02813 0.00004 -0.00035 0.00072 0.00041 1.02854 D65 -2.12422 -0.00011 0.00017 -0.00549 -0.00530 -2.12952 D66 3.13075 0.00009 -0.00147 0.00186 0.00041 3.13116 D67 -0.02160 -0.00007 -0.00095 -0.00435 -0.00530 -0.02690 D68 -1.01160 0.00025 -0.00090 0.00418 0.00328 -1.00833 D69 2.11923 0.00009 -0.00037 -0.00203 -0.00243 2.11680 D70 -0.00068 0.00000 0.00005 0.00044 0.00049 -0.00020 D71 -2.11190 0.00038 0.00015 0.00834 0.00850 -2.10341 D72 2.09632 0.00032 -0.00180 0.00772 0.00591 2.10223 D73 2.10993 -0.00037 -0.00005 -0.00713 -0.00719 2.10274 D74 -0.00129 0.00001 0.00005 0.00077 0.00082 -0.00047 D75 -2.07625 -0.00005 -0.00190 0.00015 -0.00177 -2.07802 D76 -2.09829 -0.00031 0.00191 -0.00651 -0.00460 -2.10289 D77 2.07367 0.00006 0.00201 0.00139 0.00341 2.07708 D78 -0.00129 0.00001 0.00006 0.00077 0.00082 -0.00047 D79 -0.00007 0.00000 0.00001 0.00010 0.00010 0.00003 D80 -3.13046 0.00014 -0.00062 0.00647 0.00583 -3.12463 D81 3.13044 -0.00015 0.00062 -0.00643 -0.00578 3.12466 D82 0.00005 0.00000 -0.00001 -0.00006 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.005139 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.056006 0.001800 NO RMS Displacement 0.008345 0.001200 NO Predicted change in Energy=-3.503589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290973 -0.000313 0.312375 2 6 0 -0.431639 -0.776127 -0.825388 3 6 0 -0.431846 0.775747 -0.825602 4 1 0 -2.166536 -0.000209 1.406703 5 1 0 -0.404039 1.182751 -1.839712 6 1 0 -3.358934 -0.000444 0.067006 7 8 0 -1.688589 1.146679 -0.253301 8 8 0 -1.688343 -1.147235 -0.253142 9 1 0 -0.403598 -1.183407 -1.839381 10 6 0 0.790907 1.294841 -0.027441 11 1 0 0.816478 2.386637 -0.052911 12 6 0 0.791151 -1.294659 -0.027004 13 1 0 0.816936 -2.386459 -0.052085 14 6 0 0.690457 0.777572 1.433938 15 1 0 -0.220090 1.176575 1.888857 16 6 0 0.690777 -0.776902 1.434213 17 1 0 -0.219404 -1.176108 1.889706 18 6 0 2.014373 0.669429 -0.666305 19 1 0 2.819370 1.277714 -1.069661 20 6 0 2.014521 -0.669203 -0.666065 21 1 0 2.819651 -1.277453 -1.069207 22 1 0 1.532965 -1.168843 2.010568 23 1 0 1.532201 1.170099 2.010542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313767 0.000000 3 C 2.313787 1.551874 0.000000 4 H 1.101380 2.931578 2.931628 0.000000 5 H 3.097037 2.206086 1.093090 3.878789 0.000000 6 H 1.095786 3.157073 3.157066 1.793489 3.710381 7 O 1.413664 2.367359 1.429867 2.073499 2.041584 8 O 1.413649 1.429858 2.367352 2.073505 3.097657 9 H 3.097087 1.093090 2.206089 3.878785 2.366158 10 C 3.360191 2.533820 1.549724 3.532761 2.173657 11 H 3.935379 3.486773 2.179525 4.089729 2.476219 12 C 3.360059 1.549680 2.533784 3.532568 3.294230 13 H 3.935177 2.179474 3.486737 4.089420 4.174404 14 C 3.279013 2.962707 2.522912 2.961097 3.475468 15 H 2.856382 3.350362 2.752052 2.325069 3.733109 16 C 3.279091 2.523017 2.962729 2.961123 3.969565 17 H 2.856898 2.752593 3.350786 2.325372 4.416658 18 C 4.465688 2.845683 2.453705 4.714423 2.736622 19 H 5.446006 3.853179 3.298779 5.711806 3.315473 20 C 4.465651 2.453674 2.845707 4.714357 3.264447 21 H 5.445946 3.298736 3.853207 5.711703 4.127767 22 H 4.344171 3.472253 3.960527 3.926407 4.909851 23 H 4.343995 3.960677 3.472277 3.926182 4.309715 6 7 8 9 10 6 H 0.000000 7 O 2.051473 0.000000 8 O 2.051463 2.293914 0.000000 9 H 3.710488 3.097765 2.041576 0.000000 10 C 4.348318 2.494166 3.487314 3.294189 0.000000 11 H 4.811091 2.802322 4.336181 4.174359 1.092392 12 C 4.348223 3.487183 2.494146 2.173595 2.589499 13 H 4.810939 4.336035 2.802235 2.476180 3.681474 14 C 4.344120 2.939876 3.494253 3.969510 1.553476 15 H 3.815346 2.597350 3.484827 4.416214 2.169862 16 C 4.344226 3.494173 2.940157 3.475532 2.537435 17 H 3.815898 3.485158 2.598156 3.733641 3.286605 18 C 5.464330 3.756363 4.145006 3.264305 1.515307 19 H 6.410705 4.583154 5.183296 4.127603 2.280609 20 C 5.464307 4.144976 3.756358 2.736490 2.400529 21 H 6.410666 5.183275 4.583113 3.315320 3.437699 22 H 5.391963 4.567839 3.937216 4.309593 3.282357 23 H 5.391726 3.936880 4.567954 4.910012 2.172200 11 12 13 14 15 11 H 0.000000 12 C 3.681474 0.000000 13 H 4.773096 1.092393 0.000000 14 C 2.194469 2.537445 3.497907 0.000000 15 H 2.511810 3.286355 4.187826 1.093275 0.000000 16 C 3.497901 1.553481 2.194464 1.554473 2.202827 17 H 4.188074 2.170035 2.511872 2.202824 2.352683 18 C 2.181744 2.400545 3.339098 2.485050 3.432037 19 H 2.505008 3.437718 4.297833 3.324218 4.242803 20 C 3.339075 1.515331 2.181777 2.873380 3.863678 21 H 4.297803 2.280634 2.505055 3.875865 4.900247 22 H 4.172857 2.172053 2.499964 2.197920 2.930699 23 H 2.500013 3.282648 4.173145 1.093199 1.756523 16 17 18 19 20 16 C 0.000000 17 H 1.093283 0.000000 18 C 2.873318 3.863801 0.000000 19 H 3.875789 4.900331 1.086613 0.000000 20 C 2.484968 3.432104 1.338632 2.145031 0.000000 21 H 3.324119 4.242793 2.145030 2.555168 1.086612 22 H 1.093199 1.756546 3.282780 4.138634 2.765122 23 H 2.197945 2.930428 2.765623 3.340065 3.283274 21 22 23 21 H 0.000000 22 H 3.339516 0.000000 23 H 4.139190 2.338942 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 -2.286409 0.000005 0.305973 2 6 0 -0.424941 -0.776016 -0.828155 3 6 0 -0.424934 0.775858 -0.828300 4 1 0 -2.164132 0.000043 1.400544 5 1 0 -0.395071 1.182903 -1.842335 6 1 0 -3.353884 0.000032 0.058497 7 8 0 -1.682752 1.146938 -0.258463 8 8 0 -1.682823 -1.146976 -0.258405 9 1 0 -0.394957 -1.183255 -1.842109 10 6 0 0.796314 1.294748 -0.027706 11 1 0 0.822086 2.386541 -0.053077 12 6 0 0.796200 -1.294752 -0.027383 13 1 0 0.821883 -2.386554 -0.052462 14 6 0 0.692910 0.777428 1.433449 15 1 0 -0.218477 1.176537 1.886589 16 6 0 0.693015 -0.777045 1.433656 17 1 0 -0.218117 -1.176146 1.887335 18 6 0 2.020951 0.669195 -0.664184 19 1 0 2.826826 1.277387 -1.065924 20 6 0 2.020914 -0.669437 -0.664002 21 1 0 2.826753 -1.277781 -1.065582 22 1 0 1.534010 -1.169128 2.011653 23 1 0 1.533570 1.169814 2.011730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122476 1.1834624 1.0840636 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2140002926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000462 0.000025 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601649127 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241272 0.000003794 -0.000628519 2 6 -0.000851592 -0.001308935 0.000976133 3 6 -0.000847018 0.001317485 0.000977818 4 1 0.000013856 -0.000000590 0.000814027 5 1 -0.000100370 0.000270604 -0.000623321 6 1 -0.000817850 -0.000000550 0.000058529 7 8 0.000575499 -0.001329014 -0.000633435 8 8 0.000572941 0.001324540 -0.000630976 9 1 -0.000103165 -0.000269719 -0.000623596 10 6 0.001094382 -0.000634077 -0.000432534 11 1 -0.000154546 0.000623826 0.000175602 12 6 0.001109467 0.000632763 -0.000427449 13 1 -0.000150488 -0.000623848 0.000175463 14 6 0.000139298 -0.000284520 -0.000134966 15 1 -0.000395881 0.000111538 0.000217462 16 6 0.000146567 0.000287735 -0.000133385 17 1 -0.000394173 -0.000115199 0.000205283 18 6 -0.000000044 0.001034357 0.000239054 19 1 -0.000141419 -0.000422077 0.000022222 20 6 -0.000007714 -0.001040139 0.000234292 21 1 -0.000142018 0.000421015 0.000021741 22 1 0.000344861 -0.000000857 0.000080847 23 1 0.000350682 0.000001868 0.000069706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329014 RMS 0.000572075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848837 RMS 0.000280315 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-04 DEPred=-3.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5888D-01 Trust test= 1.03D+00 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01275 0.01608 Eigenvalues --- 0.01830 0.01965 0.02788 0.03132 0.03617 Eigenvalues --- 0.04187 0.04409 0.04461 0.04930 0.04962 Eigenvalues --- 0.05197 0.05205 0.05542 0.06548 0.06889 Eigenvalues --- 0.07435 0.07645 0.07759 0.07801 0.08199 Eigenvalues --- 0.08419 0.08737 0.08847 0.10177 0.10268 Eigenvalues --- 0.11828 0.12033 0.12235 0.14978 0.15985 Eigenvalues --- 0.16304 0.19026 0.20816 0.23686 0.24182 Eigenvalues --- 0.25527 0.25785 0.27256 0.27756 0.27805 Eigenvalues --- 0.30072 0.32661 0.32906 0.32939 0.32944 Eigenvalues --- 0.33105 0.33159 0.33256 0.33288 0.33746 Eigenvalues --- 0.34423 0.35748 0.36092 0.36216 0.36671 Eigenvalues --- 0.38219 0.39333 0.51296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.60649016D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04198 -0.04198 Iteration 1 RMS(Cart)= 0.00444721 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08131 0.00081 0.00029 0.00268 0.00297 2.08427 R2 2.07074 0.00078 0.00016 0.00243 0.00259 2.07332 R3 2.67144 -0.00019 -0.00063 -0.00129 -0.00192 2.66952 R4 2.67141 -0.00018 -0.00063 -0.00128 -0.00191 2.66950 R5 2.93262 0.00080 0.00020 0.00305 0.00325 2.93586 R6 2.70204 -0.00045 -0.00063 -0.00177 -0.00240 2.69964 R7 2.06564 0.00068 -0.00004 0.00186 0.00182 2.06746 R8 2.92847 0.00079 -0.00002 0.00289 0.00287 2.93134 R9 2.06564 0.00068 -0.00004 0.00186 0.00182 2.06746 R10 2.70206 -0.00045 -0.00063 -0.00178 -0.00242 2.69964 R11 2.92855 0.00078 -0.00002 0.00285 0.00282 2.93138 R12 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06592 R13 2.93564 0.00017 0.00019 0.00071 0.00090 2.93654 R14 2.86352 -0.00026 -0.00026 -0.00095 -0.00121 2.86231 R15 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06593 R16 2.93565 0.00017 0.00019 0.00070 0.00089 2.93655 R17 2.86356 -0.00027 -0.00026 -0.00097 -0.00123 2.86233 R18 2.06599 0.00046 -0.00011 0.00117 0.00107 2.06706 R19 2.93753 -0.00007 0.00012 -0.00028 -0.00016 2.93737 R20 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R21 2.06601 0.00046 -0.00011 0.00116 0.00105 2.06706 R22 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R23 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R24 2.52965 0.00052 0.00019 0.00115 0.00134 2.53099 R25 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 A1 1.90986 -0.00017 -0.00133 -0.00272 -0.00405 1.90581 A2 1.92769 0.00016 0.00026 0.00035 0.00061 1.92830 A3 1.92772 0.00015 0.00026 0.00034 0.00060 1.92832 A4 1.90264 0.00034 0.00030 0.00267 0.00297 1.90562 A5 1.90265 0.00034 0.00030 0.00266 0.00297 1.90561 A6 1.89288 -0.00082 0.00023 -0.00322 -0.00299 1.88989 A7 1.83328 -0.00041 -0.00010 -0.00177 -0.00188 1.83140 A8 1.95247 0.00016 -0.00030 -0.00113 -0.00144 1.95103 A9 1.91217 -0.00014 0.00005 -0.00055 -0.00050 1.91167 A10 1.87244 -0.00017 0.00055 -0.00125 -0.00070 1.87175 A11 1.98283 0.00068 -0.00011 0.00565 0.00554 1.98837 A12 1.91028 -0.00011 -0.00009 -0.00094 -0.00104 1.90924 A13 1.95246 0.00016 -0.00030 -0.00112 -0.00143 1.95103 A14 1.83328 -0.00041 -0.00010 -0.00177 -0.00187 1.83141 A15 1.91217 -0.00014 0.00006 -0.00055 -0.00050 1.91168 A16 1.87245 -0.00017 0.00055 -0.00123 -0.00069 1.87176 A17 1.91031 -0.00011 -0.00010 -0.00097 -0.00107 1.90924 A18 1.98280 0.00068 -0.00011 0.00565 0.00554 1.98834 A19 1.90096 0.00085 -0.00010 0.00375 0.00365 1.90462 A20 1.90096 0.00085 -0.00010 0.00375 0.00365 1.90462 A21 1.91903 -0.00010 0.00005 -0.00040 -0.00034 1.91869 A22 1.89858 0.00019 -0.00001 0.00121 0.00120 1.89979 A23 1.85632 0.00006 -0.00022 0.00029 0.00008 1.85640 A24 1.93504 -0.00005 0.00002 -0.00152 -0.00150 1.93354 A25 1.96468 0.00014 0.00012 0.00198 0.00210 1.96678 A26 1.88745 -0.00024 0.00002 -0.00151 -0.00149 1.88596 A27 1.91901 -0.00010 0.00006 -0.00037 -0.00032 1.91870 A28 1.89873 0.00019 -0.00002 0.00112 0.00110 1.89984 A29 1.85631 0.00005 -0.00021 0.00029 0.00008 1.85639 A30 1.93503 -0.00005 0.00002 -0.00151 -0.00149 1.93353 A31 1.96469 0.00014 0.00012 0.00196 0.00208 1.96677 A32 1.88734 -0.00023 0.00002 -0.00143 -0.00140 1.88593 A33 1.90051 0.00003 -0.00020 0.00095 0.00075 1.90125 A34 1.91042 0.00009 0.00004 0.00031 0.00036 1.91077 A35 1.90374 -0.00006 0.00018 -0.00108 -0.00090 1.90284 A36 1.94449 -0.00008 -0.00015 0.00018 0.00003 1.94452 A37 1.86583 0.00007 0.00020 0.00112 0.00133 1.86715 A38 1.93779 -0.00005 -0.00007 -0.00146 -0.00153 1.93626 A39 1.91042 0.00009 0.00004 0.00031 0.00036 1.91078 A40 1.90073 0.00003 -0.00021 0.00079 0.00058 1.90131 A41 1.90354 -0.00006 0.00019 -0.00094 -0.00074 1.90279 A42 1.94448 -0.00007 -0.00016 0.00018 0.00002 1.94450 A43 1.93776 -0.00005 -0.00007 -0.00142 -0.00149 1.93626 A44 1.86585 0.00007 0.00020 0.00110 0.00130 1.86716 A45 2.12188 0.00026 0.00037 0.00229 0.00265 2.12453 A46 1.99626 0.00005 0.00010 0.00030 0.00040 1.99666 A47 2.16492 -0.00031 -0.00047 -0.00257 -0.00304 2.16188 A48 1.99625 0.00005 0.00010 0.00030 0.00040 1.99666 A49 2.12188 0.00026 0.00037 0.00228 0.00265 2.12453 A50 2.16492 -0.00030 -0.00047 -0.00256 -0.00303 2.16189 D1 1.78122 -0.00009 0.00014 0.00059 0.00073 1.78195 D2 -2.40302 0.00002 -0.00114 -0.00086 -0.00200 -2.40502 D3 -0.33354 0.00015 -0.00048 0.00201 0.00152 -0.33202 D4 -1.78112 0.00009 -0.00014 -0.00063 -0.00077 -1.78189 D5 2.40310 -0.00002 0.00114 0.00083 0.00197 2.40507 D6 0.33362 -0.00015 0.00048 -0.00205 -0.00156 0.33206 D7 -2.02551 0.00036 -0.00045 0.00299 0.00254 -2.02298 D8 0.00012 0.00000 0.00000 -0.00005 -0.00006 0.00006 D9 2.13602 0.00049 -0.00016 0.00534 0.00517 2.14119 D10 0.00012 0.00000 0.00000 -0.00007 -0.00008 0.00005 D11 2.02576 -0.00036 0.00044 -0.00311 -0.00267 2.02309 D12 -2.12153 0.00013 0.00028 0.00228 0.00256 -2.11897 D13 2.12174 -0.00014 -0.00029 -0.00240 -0.00269 2.11905 D14 -2.13581 -0.00049 0.00016 -0.00544 -0.00528 -2.14109 D15 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D16 -0.19962 0.00000 -0.00024 0.00087 0.00063 -0.19899 D17 -2.27966 0.00010 -0.00011 0.00367 0.00356 -2.27609 D18 1.88987 -0.00007 -0.00031 0.00219 0.00188 1.89176 D19 -3.10736 -0.00014 -0.00003 -0.00209 -0.00211 -3.10947 D20 1.05371 -0.00014 -0.00007 -0.00070 -0.00078 1.05293 D21 -0.97552 0.00001 0.00002 0.00025 0.00027 -0.97525 D22 1.13176 0.00005 0.00013 -0.00301 -0.00288 1.12888 D23 -0.99035 0.00005 0.00009 -0.00163 -0.00154 -0.99190 D24 -3.01958 0.00020 0.00018 -0.00067 -0.00049 -3.02007 D25 -0.96056 -0.00010 -0.00043 -0.00447 -0.00490 -0.96546 D26 -3.08268 -0.00011 -0.00048 -0.00309 -0.00357 -3.08624 D27 1.17128 0.00004 -0.00038 -0.00213 -0.00252 1.16877 D28 0.19942 0.00001 0.00025 -0.00078 -0.00054 0.19888 D29 2.27945 -0.00010 0.00011 -0.00357 -0.00346 2.27599 D30 -1.89006 0.00007 0.00031 -0.00210 -0.00180 -1.89185 D31 3.10725 0.00014 0.00003 0.00215 0.00218 3.10943 D32 -1.05389 0.00014 0.00008 0.00081 0.00089 -1.05300 D33 0.97540 -0.00001 -0.00002 -0.00019 -0.00021 0.97519 D34 0.96043 0.00011 0.00044 0.00455 0.00498 0.96541 D35 3.08248 0.00011 0.00049 0.00320 0.00369 3.08616 D36 -1.17141 -0.00004 0.00039 0.00220 0.00258 -1.16883 D37 -1.13189 -0.00005 -0.00013 0.00308 0.00295 -1.12894 D38 0.99015 -0.00005 -0.00007 0.00173 0.00166 0.99181 D39 3.01945 -0.00020 -0.00017 0.00073 0.00056 3.02001 D40 -1.07668 0.00002 0.00019 -0.00133 -0.00114 -1.07781 D41 1.05286 0.00000 -0.00010 -0.00031 -0.00041 1.05245 D42 -3.10700 -0.00004 -0.00005 -0.00259 -0.00263 -3.10963 D43 1.03557 -0.00001 0.00026 -0.00198 -0.00172 1.03385 D44 -3.11808 -0.00002 -0.00003 -0.00096 -0.00099 -3.11907 D45 -0.99475 -0.00007 0.00003 -0.00324 -0.00321 -0.99797 D46 -3.08588 -0.00002 0.00044 -0.00151 -0.00107 -3.08695 D47 -0.95635 -0.00004 0.00015 -0.00049 -0.00034 -0.95669 D48 1.16698 -0.00008 0.00020 -0.00277 -0.00256 1.16442 D49 2.12956 -0.00008 0.00022 -0.00159 -0.00136 2.12820 D50 -1.02854 -0.00011 -0.00002 -0.00029 -0.00031 -1.02884 D51 0.02692 -0.00007 0.00023 -0.00245 -0.00223 0.02470 D52 -3.13118 -0.00010 -0.00002 -0.00115 -0.00117 -3.13235 D53 -2.11687 0.00006 0.00011 -0.00077 -0.00066 -2.11753 D54 1.00822 0.00003 -0.00014 0.00053 0.00040 1.00862 D55 -1.05257 0.00000 0.00007 0.00013 0.00020 -1.05237 D56 1.07710 -0.00002 -0.00023 0.00104 0.00081 1.07791 D57 3.10746 0.00005 0.00000 0.00227 0.00227 3.10973 D58 3.11830 0.00003 0.00000 0.00080 0.00081 3.11911 D59 -1.03522 0.00001 -0.00030 0.00172 0.00142 -1.03379 D60 0.99514 0.00007 -0.00007 0.00295 0.00289 0.99803 D61 0.95664 0.00004 -0.00018 0.00030 0.00012 0.95676 D62 3.08630 0.00002 -0.00048 0.00122 0.00074 3.08704 D63 -1.16652 0.00009 -0.00025 0.00245 0.00220 -1.16432 D64 1.02854 0.00011 0.00002 0.00032 0.00034 1.02887 D65 -2.12952 0.00008 -0.00022 0.00157 0.00135 -2.12817 D66 3.13116 0.00011 0.00002 0.00120 0.00122 3.13238 D67 -0.02690 0.00007 -0.00022 0.00246 0.00223 -0.02467 D68 -1.00833 -0.00002 0.00014 -0.00043 -0.00029 -1.00862 D69 2.11680 -0.00006 -0.00010 0.00082 0.00072 2.11752 D70 -0.00020 0.00000 0.00002 0.00012 0.00014 -0.00005 D71 -2.10341 -0.00005 0.00036 -0.00119 -0.00083 -2.10424 D72 2.10223 -0.00005 0.00025 -0.00175 -0.00150 2.10073 D73 2.10274 0.00005 -0.00030 0.00163 0.00133 2.10407 D74 -0.00047 0.00000 0.00003 0.00032 0.00035 -0.00011 D75 -2.07802 0.00000 -0.00007 -0.00024 -0.00031 -2.07833 D76 -2.10289 0.00005 -0.00019 0.00220 0.00200 -2.10089 D77 2.07708 0.00001 0.00014 0.00089 0.00103 2.07811 D78 -0.00047 0.00000 0.00003 0.00033 0.00036 -0.00011 D79 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D80 -3.12463 0.00002 0.00024 -0.00139 -0.00114 -3.12577 D81 3.12466 -0.00003 -0.00024 0.00135 0.00110 3.12576 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.025542 0.001800 NO RMS Displacement 0.004445 0.001200 NO Predicted change in Energy=-3.069261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298375 -0.000312 0.306335 2 6 0 -0.433011 -0.777004 -0.823282 3 6 0 -0.433231 0.776589 -0.823522 4 1 0 -2.180053 -0.000155 1.402921 5 1 0 -0.403954 1.182483 -1.839076 6 1 0 -3.367255 -0.000480 0.058850 7 8 0 -1.691763 1.144603 -0.256490 8 8 0 -1.691475 -1.145195 -0.256216 9 1 0 -0.403571 -1.183203 -1.838708 10 6 0 0.791891 1.295483 -0.025962 11 1 0 0.816340 2.388195 -0.049548 12 6 0 0.792215 -1.295295 -0.025526 13 1 0 0.816959 -2.388010 -0.048730 14 6 0 0.695265 0.777527 1.435938 15 1 0 -0.213971 1.176808 1.894579 16 6 0 0.695506 -0.776861 1.436202 17 1 0 -0.213560 -1.176250 1.895085 18 6 0 2.013851 0.669814 -0.665944 19 1 0 2.819226 1.275153 -1.071867 20 6 0 2.014021 -0.669527 -0.665724 21 1 0 2.819545 -1.274798 -1.071452 22 1 0 1.540810 -1.167452 2.009571 23 1 0 1.540387 1.168572 2.009266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314924 0.000000 3 C 2.314933 1.553593 0.000000 4 H 1.102951 2.934557 2.934581 0.000000 5 H 3.096873 2.207321 1.094055 3.881198 0.000000 6 H 1.097156 3.160844 3.160841 1.793314 3.712503 7 O 1.412650 2.366069 1.428588 2.074257 2.040702 8 O 1.412639 1.428587 2.366066 2.074261 3.095358 9 H 3.096890 1.094054 2.207321 3.881191 2.365685 10 C 3.367381 2.536002 1.551218 3.542998 2.174902 11 H 3.941201 3.489703 2.181224 4.097835 2.478965 12 C 3.367323 1.551199 2.535985 3.542911 3.295325 13 H 3.941127 2.181214 3.489693 4.097709 4.176647 14 C 3.292859 2.965409 2.525602 2.978814 3.478216 15 H 2.872781 3.354419 2.756143 2.343597 3.738490 16 C 3.292864 2.525632 2.965402 2.978795 3.971811 17 H 2.872876 2.756280 3.354499 2.343613 4.420841 18 C 4.470983 2.846957 2.454473 4.724180 2.735845 19 H 5.451247 3.853594 3.299805 5.722217 3.314526 20 C 4.470963 2.454453 2.846962 4.724151 3.263938 21 H 5.451213 3.299774 3.853597 5.722169 4.125339 22 H 4.359194 3.474691 3.962645 3.946571 4.910844 23 H 4.359169 3.962687 3.474695 3.946548 4.311657 6 7 8 9 10 6 H 0.000000 7 O 2.053759 0.000000 8 O 2.053747 2.289798 0.000000 9 H 3.712544 3.095405 2.040692 0.000000 10 C 4.357202 2.498890 3.489561 3.295309 0.000000 11 H 4.818712 2.807121 4.337821 4.176620 1.093240 12 C 4.357161 3.489498 2.498893 2.174879 2.590778 13 H 4.818663 4.337765 2.807112 2.478966 3.683648 14 C 4.359556 2.949061 3.500968 3.971802 1.553951 15 H 3.833942 2.609982 3.492941 4.420750 2.171248 16 C 4.359575 3.500898 2.949174 3.478235 2.538074 17 H 3.834056 3.492954 2.610229 3.738631 3.287981 18 C 5.470915 3.758278 4.146272 3.263889 1.514669 19 H 6.417032 4.585947 5.183608 4.125285 2.281319 20 C 5.470901 4.146249 3.758279 2.735782 2.400866 21 H 6.417006 5.183587 4.585925 3.314445 3.436681 22 H 5.408903 4.574950 3.947398 4.311626 3.281817 23 H 5.408858 3.947280 4.575025 4.910877 2.172211 11 12 13 14 15 11 H 0.000000 12 C 3.683648 0.000000 13 H 4.776205 1.093241 0.000000 14 C 2.194443 2.538084 3.498525 0.000000 15 H 2.511698 3.287934 4.188937 1.093840 0.000000 16 C 3.498519 1.553954 2.194441 1.554389 2.203198 17 H 4.188981 2.171290 2.511722 2.203186 2.353059 18 C 2.183303 2.400871 3.341225 2.483582 3.431692 19 H 2.509094 3.436685 4.298214 3.323842 4.243790 20 C 3.341224 1.514678 2.183305 2.872293 3.863684 21 H 4.298214 2.281326 2.509094 3.874482 4.899993 22 H 4.172225 2.172178 2.500065 2.197032 2.930535 23 H 2.500088 3.281886 4.172285 1.093549 1.758121 16 17 18 19 20 16 C 0.000000 17 H 1.093840 0.000000 18 C 2.872267 3.863700 0.000000 19 H 3.874449 4.899997 1.086204 0.000000 20 C 2.483565 3.431709 1.339340 2.143615 0.000000 21 H 3.323825 4.243793 2.143618 2.549951 1.086204 22 H 1.093550 1.758123 3.279892 4.134722 2.762076 23 H 2.197029 2.930453 2.762186 3.337689 3.280016 21 22 23 21 H 0.000000 22 H 3.337573 0.000000 23 H 4.134867 2.336024 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 -2.292346 0.000013 0.307203 2 6 0 -0.428368 -0.776842 -0.824589 3 6 0 -0.428359 0.776751 -0.824675 4 1 0 -2.172789 0.000043 1.403655 5 1 0 -0.400164 1.182741 -1.840221 6 1 0 -3.361503 0.000027 0.060921 7 8 0 -1.686199 1.144894 -0.256191 8 8 0 -1.686248 -1.144904 -0.256144 9 1 0 -0.400130 -1.182944 -1.840088 10 6 0 0.797736 1.295385 -0.028442 11 1 0 0.822319 2.388096 -0.051948 12 6 0 0.797678 -1.295393 -0.028263 13 1 0 0.822235 -2.388109 -0.051604 14 6 0 0.702678 0.777299 1.433514 15 1 0 -0.205982 1.176668 1.893217 16 6 0 0.702691 -0.777090 1.433624 17 1 0 -0.205917 -1.176391 1.893490 18 6 0 2.018883 0.669599 -0.669860 19 1 0 2.823890 1.274860 -1.076630 20 6 0 2.018855 -0.669741 -0.669774 21 1 0 2.823833 -1.275091 -1.076468 22 1 0 1.548581 -1.167863 2.006003 23 1 0 1.548502 1.168161 2.005929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123821 1.1802828 1.0817028 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8486763003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 -0.001378 0.000001 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601675043 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019054 0.000003192 0.000544742 2 6 -0.000188671 -0.000351440 0.000079390 3 6 -0.000184351 0.000354495 0.000082181 4 1 0.000140546 -0.000000381 0.000024664 5 1 -0.000017472 0.000118367 -0.000053259 6 1 0.000102640 0.000000154 -0.000264390 7 8 0.000260654 0.000243118 -0.000161814 8 8 0.000262126 -0.000246223 -0.000160437 9 1 -0.000017572 -0.000118258 -0.000053587 10 6 0.000164129 -0.000125779 -0.000057044 11 1 -0.000029716 0.000080087 0.000042726 12 6 0.000171973 0.000124479 -0.000054984 13 1 -0.000030084 -0.000079916 0.000042398 14 6 -0.000077686 -0.000167814 -0.000139616 15 1 -0.000129403 0.000008706 0.000078578 16 6 -0.000078482 0.000168492 -0.000139246 17 1 -0.000129787 -0.000011285 0.000075976 18 6 -0.000098674 0.000008920 0.000014404 19 1 -0.000055489 -0.000050196 0.000019438 20 6 -0.000100841 -0.000010464 0.000015690 21 1 -0.000055429 0.000050364 0.000019764 22 1 0.000035560 -0.000068291 0.000023325 23 1 0.000036974 0.000069674 0.000021100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544742 RMS 0.000141611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349821 RMS 0.000090081 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.07D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.5100D-02 Trust test= 8.44D-01 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01274 0.01609 Eigenvalues --- 0.01827 0.01991 0.02938 0.03132 0.03612 Eigenvalues --- 0.04190 0.04417 0.04513 0.04909 0.04932 Eigenvalues --- 0.05185 0.05197 0.05689 0.06541 0.06902 Eigenvalues --- 0.07435 0.07644 0.07760 0.07809 0.08077 Eigenvalues --- 0.08173 0.08855 0.09440 0.10260 0.10283 Eigenvalues --- 0.11816 0.12000 0.12220 0.14553 0.15987 Eigenvalues --- 0.16323 0.19030 0.20986 0.24093 0.24194 Eigenvalues --- 0.25580 0.25787 0.27739 0.27808 0.28266 Eigenvalues --- 0.30298 0.32523 0.32906 0.32939 0.32947 Eigenvalues --- 0.33047 0.33133 0.33159 0.33288 0.33461 Eigenvalues --- 0.33865 0.35284 0.36082 0.36216 0.36238 Eigenvalues --- 0.38386 0.39335 0.51116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82937511D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85576 0.15957 -0.01533 Iteration 1 RMS(Cart)= 0.00203562 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08427 0.00004 -0.00032 0.00056 0.00024 2.08451 R2 2.07332 -0.00004 -0.00031 0.00035 0.00003 2.07336 R3 2.66952 0.00020 0.00005 0.00029 0.00033 2.66985 R4 2.66950 0.00020 0.00004 0.00029 0.00034 2.66984 R5 2.93586 0.00035 -0.00040 0.00220 0.00181 2.93767 R6 2.69964 -0.00035 0.00012 -0.00084 -0.00073 2.69891 R7 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R8 2.93134 -0.00020 -0.00042 0.00020 -0.00023 2.93112 R9 2.06746 0.00009 -0.00028 0.00061 0.00034 2.06780 R10 2.69964 -0.00035 0.00012 -0.00085 -0.00073 2.69891 R11 2.93138 -0.00020 -0.00042 0.00017 -0.00025 2.93113 R12 2.06592 0.00008 -0.00025 0.00053 0.00028 2.06621 R13 2.93654 -0.00002 -0.00006 -0.00001 -0.00007 2.93647 R14 2.86231 -0.00011 0.00008 -0.00053 -0.00045 2.86186 R15 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R16 2.93655 -0.00002 -0.00006 -0.00002 -0.00008 2.93647 R17 2.86233 -0.00011 0.00008 -0.00055 -0.00046 2.86186 R18 2.06706 0.00014 -0.00019 0.00064 0.00044 2.06750 R19 2.93737 -0.00008 0.00007 -0.00035 -0.00028 2.93709 R20 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R21 2.06706 0.00014 -0.00019 0.00063 0.00044 2.06750 R22 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R23 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R24 2.53099 0.00003 -0.00012 -0.00001 -0.00013 2.53086 R25 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 A1 1.90581 0.00021 0.00010 0.00144 0.00154 1.90735 A2 1.92830 -0.00003 0.00001 0.00038 0.00039 1.92869 A3 1.92832 -0.00003 0.00001 0.00037 0.00038 1.92870 A4 1.90562 -0.00017 -0.00032 -0.00087 -0.00119 1.90442 A5 1.90561 -0.00017 -0.00032 -0.00087 -0.00119 1.90442 A6 1.88989 0.00019 0.00051 -0.00050 0.00001 1.88990 A7 1.83140 0.00009 0.00023 -0.00040 -0.00017 1.83124 A8 1.95103 0.00001 0.00010 0.00088 0.00098 1.95201 A9 1.91167 -0.00003 0.00009 -0.00034 -0.00025 1.91142 A10 1.87175 0.00003 0.00030 -0.00008 0.00023 1.87197 A11 1.98837 -0.00017 -0.00084 -0.00036 -0.00120 1.98717 A12 1.90924 0.00007 0.00012 0.00031 0.00042 1.90966 A13 1.95103 0.00001 0.00010 0.00088 0.00098 1.95201 A14 1.83141 0.00009 0.00023 -0.00040 -0.00017 1.83124 A15 1.91168 -0.00003 0.00009 -0.00034 -0.00025 1.91142 A16 1.87176 0.00003 0.00030 -0.00008 0.00022 1.87198 A17 1.90924 0.00007 0.00012 0.00030 0.00042 1.90966 A18 1.98834 -0.00017 -0.00084 -0.00035 -0.00119 1.98715 A19 1.90462 -0.00020 -0.00056 0.00026 -0.00030 1.90432 A20 1.90462 -0.00020 -0.00056 0.00026 -0.00030 1.90432 A21 1.91869 0.00000 0.00007 -0.00015 -0.00008 1.91861 A22 1.89979 -0.00010 -0.00018 -0.00085 -0.00102 1.89876 A23 1.85640 0.00002 -0.00009 0.00044 0.00035 1.85675 A24 1.93354 0.00000 0.00022 -0.00063 -0.00041 1.93313 A25 1.96678 0.00004 -0.00026 0.00079 0.00053 1.96731 A26 1.88596 0.00004 0.00022 0.00039 0.00061 1.88657 A27 1.91870 0.00000 0.00007 -0.00015 -0.00008 1.91861 A28 1.89984 -0.00010 -0.00017 -0.00089 -0.00105 1.89878 A29 1.85639 0.00002 -0.00009 0.00045 0.00036 1.85675 A30 1.93353 0.00000 0.00022 -0.00063 -0.00041 1.93313 A31 1.96677 0.00004 -0.00026 0.00079 0.00054 1.96731 A32 1.88593 0.00004 0.00021 0.00042 0.00063 1.88656 A33 1.90125 0.00002 -0.00018 0.00042 0.00023 1.90149 A34 1.91077 0.00003 -0.00004 0.00014 0.00011 1.91088 A35 1.90284 -0.00004 0.00020 -0.00051 -0.00032 1.90253 A36 1.94452 -0.00001 -0.00006 -0.00029 -0.00035 1.94417 A37 1.86715 0.00000 -0.00012 0.00011 -0.00001 1.86714 A38 1.93626 -0.00001 0.00019 0.00014 0.00033 1.93659 A39 1.91078 0.00003 -0.00004 0.00014 0.00010 1.91088 A40 1.90131 0.00002 -0.00016 0.00036 0.00019 1.90150 A41 1.90279 -0.00004 0.00018 -0.00046 -0.00028 1.90251 A42 1.94450 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A43 1.93626 -0.00001 0.00019 0.00014 0.00033 1.93659 A44 1.86716 0.00000 -0.00011 0.00010 -0.00002 1.86714 A45 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A46 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A47 2.16188 -0.00002 0.00027 -0.00056 -0.00030 2.16159 A48 1.99666 0.00003 -0.00002 0.00017 0.00015 1.99680 A49 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A50 2.16189 -0.00002 0.00027 -0.00056 -0.00030 2.16159 D1 1.78195 -0.00002 -0.00005 -0.00166 -0.00171 1.78024 D2 -2.40502 0.00011 -0.00013 -0.00020 -0.00033 -2.40535 D3 -0.33202 -0.00008 -0.00040 -0.00203 -0.00243 -0.33445 D4 -1.78189 0.00002 0.00006 0.00163 0.00169 -1.78020 D5 2.40507 -0.00011 0.00013 0.00018 0.00031 2.40538 D6 0.33206 0.00008 0.00040 0.00201 0.00241 0.33447 D7 -2.02298 -0.00010 -0.00053 -0.00015 -0.00068 -2.02365 D8 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00004 D9 2.14119 -0.00017 -0.00080 -0.00088 -0.00168 2.13951 D10 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00002 D11 2.02309 0.00010 0.00055 0.00008 0.00063 2.02371 D12 -2.11897 -0.00007 -0.00027 -0.00076 -0.00103 -2.12000 D13 2.11905 0.00007 0.00028 0.00071 0.00099 2.12004 D14 -2.14109 0.00017 0.00082 0.00082 0.00164 -2.13945 D15 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 D16 -0.19899 -0.00003 -0.00018 -0.00120 -0.00138 -0.20037 D17 -2.27609 -0.00010 -0.00055 -0.00198 -0.00253 -2.27863 D18 1.89176 -0.00010 -0.00038 -0.00209 -0.00247 1.88928 D19 -3.10947 -0.00003 0.00029 -0.00085 -0.00056 -3.11003 D20 1.05293 0.00004 0.00009 0.00058 0.00067 1.05360 D21 -0.97525 0.00003 -0.00003 0.00030 0.00026 -0.97498 D22 1.12888 -0.00002 0.00046 0.00011 0.00057 1.12946 D23 -0.99190 0.00005 0.00025 0.00154 0.00180 -0.99010 D24 -3.02007 0.00004 0.00014 0.00126 0.00139 -3.01868 D25 -0.96546 0.00001 0.00055 0.00023 0.00078 -0.96469 D26 -3.08624 0.00007 0.00034 0.00166 0.00200 -3.08424 D27 1.16877 0.00007 0.00022 0.00137 0.00160 1.17036 D28 0.19888 0.00003 0.00017 0.00126 0.00143 0.20030 D29 2.27599 0.00010 0.00054 0.00204 0.00258 2.27857 D30 -1.89185 0.00010 0.00037 0.00214 0.00251 -1.88934 D31 3.10943 0.00003 -0.00030 0.00088 0.00058 3.11001 D32 -1.05300 -0.00004 -0.00010 -0.00053 -0.00063 -1.05363 D33 0.97519 -0.00003 0.00002 -0.00026 -0.00024 0.97495 D34 0.96541 -0.00001 -0.00056 -0.00019 -0.00075 0.96466 D35 3.08616 -0.00007 -0.00035 -0.00160 -0.00196 3.08421 D36 -1.16883 -0.00007 -0.00023 -0.00133 -0.00156 -1.17039 D37 -1.12894 0.00002 -0.00047 -0.00007 -0.00055 -1.12948 D38 0.99181 -0.00005 -0.00027 -0.00149 -0.00175 0.99006 D39 3.02001 -0.00004 -0.00014 -0.00122 -0.00136 3.01865 D40 -1.07781 0.00005 0.00023 0.00082 0.00106 -1.07676 D41 1.05245 0.00007 0.00002 0.00082 0.00084 1.05329 D42 -3.10963 0.00006 0.00036 0.00075 0.00112 -3.10852 D43 1.03385 -0.00002 0.00034 -0.00031 0.00004 1.03389 D44 -3.11907 0.00000 0.00013 -0.00031 -0.00018 -3.11925 D45 -0.99797 -0.00001 0.00047 -0.00038 0.00010 -0.99787 D46 -3.08695 0.00005 0.00031 0.00054 0.00085 -3.08610 D47 -0.95669 0.00008 0.00010 0.00053 0.00064 -0.95605 D48 1.16442 0.00006 0.00044 0.00047 0.00091 1.16533 D49 2.12820 0.00003 0.00028 -0.00052 -0.00024 2.12796 D50 -1.02884 0.00000 0.00004 -0.00002 0.00001 -1.02883 D51 0.02470 -0.00001 0.00040 -0.00109 -0.00069 0.02401 D52 -3.13235 -0.00004 0.00016 -0.00060 -0.00044 -3.13278 D53 -2.11753 -0.00006 0.00013 -0.00109 -0.00095 -2.11848 D54 1.00862 -0.00009 -0.00011 -0.00059 -0.00070 1.00792 D55 -1.05237 -0.00007 0.00000 -0.00089 -0.00090 -1.05327 D56 1.07791 -0.00005 -0.00020 -0.00092 -0.00112 1.07679 D57 3.10973 -0.00006 -0.00033 -0.00086 -0.00119 3.10855 D58 3.11911 0.00000 -0.00012 0.00026 0.00014 3.11925 D59 -1.03379 0.00002 -0.00031 0.00023 -0.00008 -1.03388 D60 0.99803 0.00001 -0.00044 0.00029 -0.00015 0.99788 D61 0.95676 -0.00008 -0.00008 -0.00061 -0.00069 0.95607 D62 3.08704 -0.00005 -0.00028 -0.00063 -0.00092 3.08612 D63 -1.16432 -0.00006 -0.00041 -0.00057 -0.00098 -1.16530 D64 1.02887 0.00000 -0.00004 0.00001 -0.00003 1.02884 D65 -2.12817 -0.00003 -0.00028 0.00050 0.00023 -2.12794 D66 3.13238 0.00004 -0.00017 0.00059 0.00042 3.13279 D67 -0.02467 0.00001 -0.00040 0.00108 0.00068 -0.02399 D68 -1.00862 0.00009 0.00009 0.00060 0.00070 -1.00792 D69 2.11752 0.00006 -0.00014 0.00110 0.00096 2.11848 D70 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00002 D71 -2.10424 -0.00004 0.00025 -0.00031 -0.00006 -2.10430 D72 2.10073 -0.00003 0.00031 -0.00034 -0.00004 2.10069 D73 2.10407 0.00004 -0.00030 0.00048 0.00018 2.10425 D74 -0.00011 0.00000 -0.00004 0.00012 0.00008 -0.00003 D75 -2.07833 0.00001 0.00002 0.00009 0.00010 -2.07823 D76 -2.10089 0.00003 -0.00036 0.00051 0.00015 -2.10074 D77 2.07811 -0.00001 -0.00010 0.00015 0.00006 2.07817 D78 -0.00011 0.00000 -0.00004 0.00012 0.00008 -0.00003 D79 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D80 -3.12577 0.00003 0.00025 -0.00052 -0.00026 -3.12603 D81 3.12576 -0.00003 -0.00025 0.00052 0.00027 3.12603 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012649 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-3.836334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294936 -0.000303 0.309092 2 6 0 -0.432654 -0.777486 -0.824416 3 6 0 -0.432877 0.777063 -0.824665 4 1 0 -2.173359 -0.000125 1.405447 5 1 0 -0.404304 1.184013 -1.840009 6 1 0 -3.364182 -0.000482 0.063118 7 8 0 -1.690364 1.144751 -0.256082 8 8 0 -1.690061 -1.145345 -0.255762 9 1 0 -0.403941 -1.184754 -1.839628 10 6 0 0.791999 1.295550 -0.026714 11 1 0 0.816286 2.388428 -0.049706 12 6 0 0.792347 -1.295364 -0.026279 13 1 0 0.816943 -2.388243 -0.048896 14 6 0 0.692965 0.777447 1.434932 15 1 0 -0.217276 1.176467 1.892364 16 6 0 0.693188 -0.776793 1.435193 17 1 0 -0.216925 -1.175916 1.892790 18 6 0 2.014120 0.669788 -0.665726 19 1 0 2.819729 1.274801 -1.071358 20 6 0 2.014304 -0.669483 -0.665500 21 1 0 2.820074 -1.274416 -1.070932 22 1 0 1.537536 -1.167767 2.009904 23 1 0 1.537185 1.168855 2.009536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314508 0.000000 3 C 2.314513 1.554550 0.000000 4 H 1.103075 2.933706 2.933718 0.000000 5 H 3.097697 2.209007 1.094234 3.881330 0.000000 6 H 1.097174 3.159954 3.159950 1.794410 3.712923 7 O 1.412826 2.366397 1.428201 2.074778 2.040666 8 O 1.412819 1.428201 2.366394 2.074782 3.096598 9 H 3.097707 1.094234 2.209007 3.881327 2.368767 10 C 3.364694 2.536451 1.551088 3.538814 2.175229 11 H 3.938841 3.490421 2.181162 4.093976 2.479041 12 C 3.364666 1.551080 2.536444 3.538770 3.296802 13 H 3.938808 2.181161 3.490420 4.093913 4.178582 14 C 3.286329 2.964707 2.524540 2.970067 3.477720 15 H 2.864997 3.353388 2.754679 2.334035 3.737064 16 C 3.286323 2.524550 2.964701 2.970048 3.971927 17 H 2.865012 2.754722 3.353405 2.334014 4.420200 18 C 4.468474 2.847190 2.454499 4.719484 2.737179 19 H 5.448975 3.853681 3.299704 5.717598 3.315639 20 C 4.468465 2.454490 2.847195 4.719468 3.265668 21 H 5.448959 3.299689 3.853687 5.717573 4.126981 22 H 4.352422 3.473808 3.962282 3.936940 4.911563 23 H 4.352423 3.962297 3.473808 3.936950 4.311451 6 7 8 9 10 6 H 0.000000 7 O 2.053074 0.000000 8 O 2.053066 2.290097 0.000000 9 H 3.712946 3.096627 2.040659 0.000000 10 C 4.354492 2.497494 3.488703 3.296791 0.000000 11 H 4.816215 2.805819 4.337256 4.178565 1.093390 12 C 4.354474 3.488672 2.497502 2.175219 2.590914 13 H 4.816197 4.337230 2.805825 2.479045 3.683944 14 C 4.352871 2.945284 3.497769 3.971924 1.553914 15 H 3.825489 2.605152 3.489176 4.420178 2.171561 16 C 4.352872 3.497723 2.945341 3.477726 2.538019 17 H 3.825516 3.489150 2.605252 3.737111 3.287943 18 C 5.468693 3.757207 4.145327 3.265638 1.514429 19 H 6.415149 4.585033 5.182713 4.126948 2.281097 20 C 5.468688 4.145315 3.757212 2.737149 2.400715 21 H 6.415138 5.182702 4.585027 3.315600 3.436307 22 H 5.401793 4.571846 3.943492 4.311441 3.282008 23 H 5.401786 3.943435 4.571894 4.911569 2.172020 11 12 13 14 15 11 H 0.000000 12 C 3.683944 0.000000 13 H 4.776671 1.093390 0.000000 14 C 2.194224 2.538023 3.498387 0.000000 15 H 2.511720 3.287929 4.188706 1.094074 0.000000 16 C 3.498386 1.553914 2.194222 1.554240 2.202991 17 H 4.188719 2.171572 2.511725 2.202989 2.352383 18 C 2.183578 2.400717 3.341447 2.483910 3.432153 19 H 2.509526 3.436309 4.298194 3.324452 4.244610 20 C 3.341447 1.514433 2.183577 2.872518 3.863955 21 H 4.298196 2.281099 2.509522 3.874802 4.900351 22 H 4.172376 2.172010 2.499495 2.197215 2.930633 23 H 2.499506 3.282027 4.172390 1.093653 1.758385 16 17 18 19 20 16 C 0.000000 17 H 1.094074 0.000000 18 C 2.872511 3.863960 0.000000 19 H 3.874792 4.900352 1.086087 0.000000 20 C 2.483904 3.432157 1.339271 2.143285 0.000000 21 H 3.324445 4.244610 2.143287 2.549217 1.086087 22 H 1.093654 1.758384 3.280661 4.135739 2.762858 23 H 2.197213 2.930611 2.762890 3.338870 3.280693 21 22 23 21 H 0.000000 22 H 3.338837 0.000000 23 H 4.135778 2.336622 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 -2.289510 0.000048 0.307466 2 6 0 -0.427342 -0.777407 -0.826043 3 6 0 -0.427338 0.777142 -0.826292 4 1 0 -2.167933 0.000207 1.403821 5 1 0 -0.398706 1.184088 -1.841636 6 1 0 -3.358756 0.000025 0.061491 7 8 0 -1.684772 1.145014 -0.257708 8 8 0 -1.684802 -1.145083 -0.257388 9 1 0 -0.398688 -1.184679 -1.841255 10 6 0 0.797613 1.295451 -0.028341 11 1 0 0.822060 2.388325 -0.051333 12 6 0 0.797584 -1.295463 -0.027905 13 1 0 0.822020 -2.388346 -0.050523 14 6 0 0.698504 0.777362 1.433306 15 1 0 -0.211679 1.176514 1.890737 16 6 0 0.698500 -0.776878 1.433567 17 1 0 -0.211671 -1.175868 1.891163 18 6 0 2.019644 0.669510 -0.667352 19 1 0 2.825341 1.274406 -1.072985 20 6 0 2.019632 -0.669761 -0.667127 21 1 0 2.825314 -1.274811 -1.072559 22 1 0 1.542792 -1.167975 2.008278 23 1 0 1.542781 1.168647 2.007909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122080 1.1815895 1.0826806 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9822158898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000547 -0.000002 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601678760 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234012 0.000002117 0.000215802 2 6 -0.000044024 -0.000084856 -0.000020809 3 6 -0.000041059 0.000086188 -0.000019043 4 1 0.000063708 -0.000000378 -0.000114181 5 1 -0.000021592 -0.000011806 0.000028312 6 1 0.000090242 0.000000134 -0.000030880 7 8 0.000061355 0.000088868 -0.000087917 8 8 0.000063083 -0.000091122 -0.000087062 9 1 -0.000021471 0.000011892 0.000028151 10 6 0.000071303 -0.000031455 -0.000027010 11 1 -0.000000589 -0.000014655 0.000004448 12 6 0.000075454 0.000030643 -0.000025946 13 1 -0.000001220 0.000014755 0.000004099 14 6 0.000003159 -0.000055017 0.000022309 15 1 0.000047873 0.000009163 -0.000009685 16 6 0.000002469 0.000055328 0.000022588 17 1 0.000047646 -0.000009749 -0.000010283 18 6 -0.000066806 0.000043746 0.000039268 19 1 -0.000002236 0.000009648 -0.000004415 20 6 -0.000068457 -0.000044399 0.000039417 21 1 -0.000002081 -0.000009470 -0.000004280 22 1 -0.000011543 -0.000010846 0.000018833 23 1 -0.000011201 0.000011272 0.000018283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234012 RMS 0.000058088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107432 RMS 0.000025073 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.72D-06 DEPred=-3.84D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2805D-02 Trust test= 9.69D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01116 0.01249 0.01609 Eigenvalues --- 0.01826 0.01990 0.02967 0.03134 0.03613 Eigenvalues --- 0.04188 0.04418 0.04568 0.04932 0.05023 Eigenvalues --- 0.05179 0.05195 0.05806 0.06543 0.06919 Eigenvalues --- 0.07428 0.07645 0.07761 0.07816 0.08173 Eigenvalues --- 0.08761 0.08867 0.09229 0.10260 0.10327 Eigenvalues --- 0.11812 0.12001 0.12220 0.14494 0.15987 Eigenvalues --- 0.16314 0.19030 0.20470 0.23535 0.24192 Eigenvalues --- 0.25525 0.25787 0.27726 0.27808 0.28705 Eigenvalues --- 0.29841 0.32495 0.32906 0.32936 0.32939 Eigenvalues --- 0.33140 0.33159 0.33287 0.33337 0.33841 Eigenvalues --- 0.34822 0.35366 0.36078 0.36216 0.36667 Eigenvalues --- 0.37369 0.39331 0.51123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.08770369D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00736 -0.00610 -0.01019 0.00893 Iteration 1 RMS(Cart)= 0.00023945 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08451 -0.00011 -0.00006 -0.00025 -0.00031 2.08420 R2 2.07336 -0.00008 -0.00003 -0.00021 -0.00024 2.07312 R3 2.66985 0.00009 0.00013 0.00018 0.00031 2.67017 R4 2.66984 0.00009 0.00013 0.00019 0.00032 2.67016 R5 2.93767 0.00008 -0.00003 0.00036 0.00033 2.93801 R6 2.69891 -0.00004 0.00013 -0.00027 -0.00015 2.69876 R7 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R8 2.93112 0.00005 0.00001 0.00017 0.00018 2.93129 R9 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R10 2.69891 -0.00004 0.00013 -0.00027 -0.00015 2.69876 R11 2.93113 0.00005 0.00001 0.00016 0.00017 2.93130 R12 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R13 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93656 R14 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R15 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R16 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93655 R17 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R18 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R19 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R20 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R21 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R22 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R23 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R24 2.53086 0.00001 -0.00004 0.00008 0.00004 2.53090 R25 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 A1 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 A2 1.92869 -0.00002 -0.00005 -0.00018 -0.00023 1.92846 A3 1.92870 -0.00002 -0.00005 -0.00018 -0.00023 1.92847 A4 1.90442 -0.00001 -0.00007 -0.00009 -0.00015 1.90427 A5 1.90442 -0.00001 -0.00007 -0.00008 -0.00015 1.90427 A6 1.88990 0.00000 -0.00005 0.00003 -0.00002 1.88988 A7 1.83124 0.00002 0.00002 0.00003 0.00004 1.83128 A8 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A9 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A10 1.87197 -0.00002 -0.00012 -0.00010 -0.00021 1.87176 A11 1.98717 0.00001 0.00002 0.00013 0.00015 1.98732 A12 1.90966 0.00001 0.00002 0.00009 0.00011 1.90977 A13 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A14 1.83124 0.00002 0.00002 0.00002 0.00004 1.83128 A15 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A16 1.87198 -0.00002 -0.00012 -0.00010 -0.00022 1.87176 A17 1.90966 0.00001 0.00002 0.00009 0.00011 1.90977 A18 1.98715 0.00001 0.00002 0.00014 0.00016 1.98731 A19 1.90432 -0.00001 0.00002 -0.00014 -0.00012 1.90419 A20 1.90432 -0.00001 0.00002 -0.00014 -0.00012 1.90420 A21 1.91861 -0.00002 -0.00001 -0.00002 -0.00004 1.91857 A22 1.89876 0.00004 0.00000 0.00028 0.00028 1.89904 A23 1.85675 0.00000 0.00005 -0.00014 -0.00009 1.85667 A24 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A25 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96733 A26 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A27 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A28 1.89878 0.00004 0.00000 0.00027 0.00027 1.89905 A29 1.85675 0.00000 0.00005 -0.00013 -0.00008 1.85666 A30 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A31 1.96731 0.00000 -0.00002 0.00004 0.00002 1.96732 A32 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A33 1.90149 -0.00001 0.00005 -0.00009 -0.00004 1.90144 A34 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A35 1.90253 0.00001 -0.00004 0.00012 0.00007 1.90260 A36 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A37 1.86714 -0.00001 -0.00004 -0.00020 -0.00024 1.86690 A38 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A39 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A40 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A41 1.90251 0.00001 -0.00004 0.00013 0.00008 1.90260 A42 1.94417 0.00002 0.00003 0.00012 0.00015 1.94431 A43 1.93659 0.00000 0.00001 0.00006 0.00007 1.93667 A44 1.86714 -0.00001 -0.00004 -0.00020 -0.00024 1.86690 A45 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12463 A46 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A47 2.16159 0.00000 0.00009 -0.00004 0.00006 2.16164 A48 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A49 2.12468 -0.00001 -0.00007 0.00002 -0.00006 2.12463 A50 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16165 D1 1.78024 -0.00004 -0.00004 -0.00086 -0.00090 1.77933 D2 -2.40535 0.00002 0.00024 -0.00042 -0.00018 -2.40553 D3 -0.33445 0.00000 0.00009 -0.00055 -0.00046 -0.33491 D4 -1.78020 0.00004 0.00004 0.00085 0.00089 -1.77931 D5 2.40538 -0.00002 -0.00024 0.00040 0.00016 2.40554 D6 0.33447 -0.00001 -0.00009 0.00054 0.00045 0.33492 D7 -2.02365 0.00002 0.00009 0.00012 0.00021 -2.02344 D8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 2.13951 0.00001 0.00003 0.00011 0.00014 2.13965 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.02371 -0.00002 -0.00009 -0.00015 -0.00024 2.02348 D12 -2.12000 0.00000 -0.00006 -0.00002 -0.00008 -2.12008 D13 2.12004 0.00000 0.00007 0.00000 0.00006 2.12010 D14 -2.13945 -0.00001 -0.00003 -0.00014 -0.00016 -2.13962 D15 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -0.20037 0.00000 0.00004 -0.00030 -0.00026 -0.20063 D17 -2.27863 0.00000 0.00001 -0.00021 -0.00020 -2.27883 D18 1.88928 -0.00001 0.00005 -0.00033 -0.00028 1.88900 D19 -3.11003 0.00000 0.00000 -0.00005 -0.00005 -3.11008 D20 1.05360 -0.00001 0.00002 -0.00009 -0.00007 1.05352 D21 -0.97498 0.00000 0.00000 -0.00011 -0.00011 -0.97509 D22 1.12946 -0.00001 -0.00003 -0.00010 -0.00013 1.12933 D23 -0.99010 -0.00002 -0.00001 -0.00014 -0.00015 -0.99025 D24 -3.01868 -0.00002 -0.00003 -0.00015 -0.00018 -3.01886 D25 -0.96469 0.00000 0.00009 -0.00013 -0.00003 -0.96472 D26 -3.08424 -0.00001 0.00011 -0.00016 -0.00005 -3.08430 D27 1.17036 -0.00001 0.00009 -0.00018 -0.00009 1.17027 D28 0.20030 0.00000 -0.00004 0.00033 0.00029 0.20059 D29 2.27857 0.00000 -0.00001 0.00023 0.00022 2.27879 D30 -1.88934 0.00001 -0.00005 0.00036 0.00031 -1.88903 D31 3.11001 0.00000 0.00000 0.00006 0.00006 3.11007 D32 -1.05363 0.00001 -0.00002 0.00011 0.00009 -1.05354 D33 0.97495 0.00000 0.00000 0.00012 0.00012 0.97508 D34 0.96466 0.00000 -0.00009 0.00014 0.00005 0.96471 D35 3.08421 0.00001 -0.00011 0.00019 0.00007 3.08428 D36 -1.17039 0.00001 -0.00009 0.00020 0.00011 -1.17029 D37 -1.12948 0.00001 0.00003 0.00011 0.00014 -1.12934 D38 0.99006 0.00002 0.00001 0.00016 0.00017 0.99023 D39 3.01865 0.00002 0.00003 0.00017 0.00020 3.01885 D40 -1.07676 -0.00001 -0.00003 -0.00014 -0.00017 -1.07693 D41 1.05329 0.00000 0.00003 -0.00006 -0.00003 1.05326 D42 -3.10852 0.00001 0.00001 0.00009 0.00011 -3.10841 D43 1.03389 0.00000 -0.00006 -0.00004 -0.00010 1.03379 D44 -3.11925 0.00001 0.00000 0.00004 0.00004 -3.11920 D45 -0.99787 0.00001 -0.00001 0.00019 0.00018 -0.99769 D46 -3.08610 -0.00002 -0.00009 -0.00010 -0.00018 -3.08628 D47 -0.95605 0.00000 -0.00003 -0.00002 -0.00004 -0.95609 D48 1.16533 0.00000 -0.00004 0.00013 0.00009 1.16542 D49 2.12796 -0.00002 -0.00005 -0.00029 -0.00034 2.12762 D50 -1.02883 -0.00003 0.00000 -0.00021 -0.00020 -1.02904 D51 0.02401 0.00000 -0.00006 -0.00019 -0.00025 0.02376 D52 -3.13278 0.00000 0.00000 -0.00011 -0.00011 -3.13289 D53 -2.11848 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D54 1.00792 0.00001 0.00002 0.00002 0.00005 1.00797 D55 -1.05327 0.00000 -0.00002 0.00003 0.00001 -1.05326 D56 1.07679 0.00001 0.00004 0.00010 0.00015 1.07694 D57 3.10855 -0.00001 -0.00001 -0.00012 -0.00013 3.10842 D58 3.11925 -0.00001 0.00000 -0.00005 -0.00005 3.11920 D59 -1.03388 0.00000 0.00006 0.00002 0.00009 -1.03379 D60 0.99788 -0.00001 0.00002 -0.00020 -0.00019 0.99769 D61 0.95607 0.00000 0.00003 -0.00001 0.00002 0.95609 D62 3.08612 0.00002 0.00010 0.00007 0.00016 3.08629 D63 -1.16530 0.00000 0.00005 -0.00016 -0.00011 -1.16542 D64 1.02884 0.00002 0.00000 0.00020 0.00020 1.02904 D65 -2.12794 0.00002 0.00005 0.00028 0.00033 -2.12761 D66 3.13279 0.00000 0.00000 0.00010 0.00010 3.13289 D67 -0.02399 0.00000 0.00006 0.00018 0.00024 -0.02375 D68 -1.00792 -0.00001 -0.00002 -0.00002 -0.00004 -1.00797 D69 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D70 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 D71 -2.10430 0.00000 -0.00008 0.00007 0.00000 -2.10430 D72 2.10069 0.00001 -0.00005 0.00021 0.00016 2.10085 D73 2.10425 0.00000 0.00007 -0.00002 0.00004 2.10429 D74 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 D75 -2.07823 0.00001 0.00002 0.00017 0.00019 -2.07804 D76 -2.10074 -0.00001 0.00004 -0.00016 -0.00012 -2.10086 D77 2.07817 -0.00001 -0.00003 -0.00011 -0.00014 2.07803 D78 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.12603 0.00000 -0.00006 -0.00008 -0.00014 -3.12617 D81 3.12603 0.00000 0.00006 0.00008 0.00014 3.12617 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.494062D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1031 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0972 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4128 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.4128 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5545 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.4282 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0942 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5511 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4282 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5511 -DE/DX = 0.0001 ! ! R12 R(10,11) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5539 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5144 -DE/DX = -0.0001 ! ! R15 R(12,13) 1.0934 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5539 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5144 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(14,16) 1.5542 -DE/DX = 0.0 ! ! R20 R(14,23) 1.0937 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0937 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0861 -DE/DX = 0.0 ! ! R24 R(18,20) 1.3393 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0861 -DE/DX = 0.0 ! ! A1 A(4,1,6) 109.283 -DE/DX = 0.0001 ! ! A2 A(4,1,7) 110.5057 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5065 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.1155 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.1153 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.2835 -DE/DX = 0.0 ! ! A7 A(3,2,8) 104.9221 -DE/DX = 0.0 ! ! A8 A(3,2,9) 111.8421 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.5165 -DE/DX = 0.0 ! ! A10 A(8,2,9) 107.2562 -DE/DX = 0.0 ! ! A11 A(8,2,12) 113.8565 -DE/DX = 0.0 ! ! A12 A(9,2,12) 109.4155 -DE/DX = 0.0 ! ! A13 A(2,3,5) 111.842 -DE/DX = 0.0 ! ! A14 A(2,3,7) 104.9224 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.5164 -DE/DX = 0.0 ! ! A16 A(5,3,7) 107.2567 -DE/DX = 0.0 ! ! A17 A(5,3,10) 109.4157 -DE/DX = 0.0 ! ! A18 A(7,3,10) 113.8555 -DE/DX = 0.0 ! ! A19 A(1,7,3) 109.1092 -DE/DX = 0.0 ! ! A20 A(1,8,2) 109.1093 -DE/DX = 0.0 ! ! A21 A(3,10,11) 109.9281 -DE/DX = 0.0 ! ! A22 A(3,10,14) 108.7911 -DE/DX = 0.0 ! ! A23 A(3,10,18) 106.3841 -DE/DX = 0.0 ! ! A24 A(11,10,14) 110.7602 -DE/DX = 0.0 ! ! A25 A(11,10,18) 112.7188 -DE/DX = 0.0 ! ! A26 A(14,10,18) 108.0928 -DE/DX = 0.0 ! ! A27 A(2,12,13) 109.9285 -DE/DX = 0.0 ! ! A28 A(2,12,16) 108.7922 -DE/DX = 0.0 ! ! A29 A(2,12,20) 106.3837 -DE/DX = 0.0 ! ! A30 A(13,12,16) 110.76 -DE/DX = 0.0 ! ! A31 A(13,12,20) 112.7184 -DE/DX = 0.0 ! ! A32 A(16,12,20) 108.0922 -DE/DX = 0.0 ! ! A33 A(10,14,15) 108.9472 -DE/DX = 0.0 ! ! A34 A(10,14,16) 109.4854 -DE/DX = 0.0 ! ! A35 A(10,14,23) 109.0067 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.3927 -DE/DX = 0.0 ! ! A37 A(15,14,23) 106.9794 -DE/DX = 0.0 ! ! A38 A(16,14,23) 110.9585 -DE/DX = 0.0 ! ! A39 A(12,16,14) 109.4856 -DE/DX = 0.0 ! ! A40 A(12,16,17) 108.948 -DE/DX = 0.0 ! ! A41 A(12,16,22) 109.0059 -DE/DX = 0.0 ! ! A42 A(14,16,17) 111.3925 -DE/DX = 0.0 ! ! A43 A(14,16,22) 110.9586 -DE/DX = 0.0 ! ! A44 A(17,16,22) 106.9792 -DE/DX = 0.0 ! ! A45 A(10,18,19) 121.7354 -DE/DX = 0.0 ! ! A46 A(10,18,20) 114.4085 -DE/DX = 0.0 ! ! A47 A(19,18,20) 123.8499 -DE/DX = 0.0 ! ! A48 A(12,20,18) 114.4084 -DE/DX = 0.0 ! ! A49 A(12,20,21) 121.7353 -DE/DX = 0.0 ! ! A50 A(18,20,21) 123.8501 -DE/DX = 0.0 ! ! D1 D(4,1,7,3) 102.0 -DE/DX = 0.0 ! ! D2 D(6,1,7,3) -137.8164 -DE/DX = 0.0 ! ! D3 D(8,1,7,3) -19.1624 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -101.998 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 137.8181 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 19.1639 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) -115.9467 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) 0.0022 -DE/DX = 0.0 ! ! D9 D(8,2,3,10) 122.585 -DE/DX = 0.0 ! ! D10 D(9,2,3,5) 0.0014 -DE/DX = 0.0 ! ! D11 D(9,2,3,7) 115.9503 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -121.4669 -DE/DX = 0.0 ! ! D13 D(12,2,3,5) 121.4694 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) -122.5817 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) 0.0011 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) -11.4803 -DE/DX = 0.0 ! ! D17 D(9,2,8,1) -130.5558 -DE/DX = 0.0 ! ! D18 D(12,2,8,1) 108.248 -DE/DX = 0.0 ! ! D19 D(3,2,12,13) -178.1916 -DE/DX = 0.0 ! ! D20 D(3,2,12,16) 60.3667 -DE/DX = 0.0 ! ! D21 D(3,2,12,20) -55.8624 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) 64.7131 -DE/DX = 0.0 ! ! D23 D(8,2,12,16) -56.7286 -DE/DX = 0.0 ! ! D24 D(8,2,12,20) -172.9576 -DE/DX = 0.0 ! ! D25 D(9,2,12,13) -55.2725 -DE/DX = 0.0 ! ! D26 D(9,2,12,16) -176.7142 -DE/DX = 0.0 ! ! D27 D(9,2,12,20) 67.0568 -DE/DX = 0.0 ! ! D28 D(2,3,7,1) 11.4766 -DE/DX = 0.0 ! ! D29 D(5,3,7,1) 130.5525 -DE/DX = 0.0 ! ! D30 D(10,3,7,1) -108.2513 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) 178.1904 -DE/DX = 0.0 ! ! D32 D(2,3,10,14) -60.3687 -DE/DX = 0.0 ! ! D33 D(2,3,10,18) 55.8607 -DE/DX = 0.0 ! ! D34 D(5,3,10,11) 55.2711 -DE/DX = 0.0 ! ! D35 D(5,3,10,14) 176.7121 -DE/DX = 0.0 ! ! D36 D(5,3,10,18) -67.0585 -DE/DX = 0.0 ! ! D37 D(7,3,10,11) -64.7147 -DE/DX = 0.0 ! ! D38 D(7,3,10,14) 56.7263 -DE/DX = 0.0 ! ! D39 D(7,3,10,18) 172.9557 -DE/DX = 0.0 ! ! D40 D(3,10,14,15) -61.6937 -DE/DX = 0.0 ! ! D41 D(3,10,14,16) 60.3491 -DE/DX = 0.0 ! ! D42 D(3,10,14,23) -178.105 -DE/DX = 0.0 ! ! D43 D(11,10,14,15) 59.2375 -DE/DX = 0.0 ! ! D44 D(11,10,14,16) -178.7196 -DE/DX = 0.0 ! ! D45 D(11,10,14,23) -57.1738 -DE/DX = 0.0 ! ! D46 D(18,10,14,15) -176.8203 -DE/DX = 0.0 ! ! D47 D(18,10,14,16) -54.7775 -DE/DX = 0.0 ! ! D48 D(18,10,14,23) 66.7684 -DE/DX = 0.0 ! ! D49 D(3,10,18,19) 121.923 -DE/DX = 0.0 ! ! D50 D(3,10,18,20) -58.9477 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) 1.3755 -DE/DX = 0.0 ! ! D52 D(11,10,18,20) -179.4952 -DE/DX = 0.0 ! ! D53 D(14,10,18,19) -121.3798 -DE/DX = 0.0 ! ! D54 D(14,10,18,20) 57.7494 -DE/DX = 0.0 ! ! D55 D(2,12,16,14) -60.3477 -DE/DX = 0.0 ! ! D56 D(2,12,16,17) 61.6955 -DE/DX = 0.0 ! ! D57 D(2,12,16,22) 178.1066 -DE/DX = 0.0 ! ! D58 D(13,12,16,14) 178.7199 -DE/DX = 0.0 ! ! D59 D(13,12,16,17) -59.2369 -DE/DX = 0.0 ! ! D60 D(13,12,16,22) 57.1742 -DE/DX = 0.0 ! ! D61 D(20,12,16,14) 54.7787 -DE/DX = 0.0 ! ! D62 D(20,12,16,17) 176.8219 -DE/DX = 0.0 ! ! D63 D(20,12,16,22) -66.7669 -DE/DX = 0.0 ! ! D64 D(2,12,20,18) 58.9482 -DE/DX = 0.0 ! ! D65 D(2,12,20,21) -121.9221 -DE/DX = 0.0 ! ! D66 D(13,12,20,18) 179.4958 -DE/DX = 0.0 ! ! D67 D(13,12,20,21) -1.3745 -DE/DX = 0.0 ! ! D68 D(16,12,20,18) -57.7498 -DE/DX = 0.0 ! ! D69 D(16,12,20,21) 121.3799 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) -0.0009 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) -120.5673 -DE/DX = 0.0 ! ! D72 D(10,14,16,22) 120.3609 -DE/DX = 0.0 ! ! D73 D(15,14,16,12) 120.5645 -DE/DX = 0.0 ! ! D74 D(15,14,16,17) -0.0019 -DE/DX = 0.0 ! ! D75 D(15,14,16,22) -119.0737 -DE/DX = 0.0 ! ! D76 D(23,14,16,12) -120.3634 -DE/DX = 0.0 ! ! D77 D(23,14,16,17) 119.0702 -DE/DX = 0.0 ! ! D78 D(23,14,16,22) -0.0016 -DE/DX = 0.0 ! ! D79 D(10,18,20,12) 0.0001 -DE/DX = 0.0 ! ! D80 D(10,18,20,21) -179.1086 -DE/DX = 0.0 ! ! D81 D(19,18,20,12) 179.1084 -DE/DX = 0.0 ! ! D82 D(19,18,20,21) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294936 -0.000303 0.309092 2 6 0 -0.432654 -0.777486 -0.824416 3 6 0 -0.432877 0.777063 -0.824665 4 1 0 -2.173359 -0.000125 1.405447 5 1 0 -0.404304 1.184013 -1.840009 6 1 0 -3.364182 -0.000482 0.063118 7 8 0 -1.690364 1.144751 -0.256082 8 8 0 -1.690061 -1.145345 -0.255762 9 1 0 -0.403941 -1.184754 -1.839628 10 6 0 0.791999 1.295550 -0.026714 11 1 0 0.816286 2.388428 -0.049706 12 6 0 0.792347 -1.295364 -0.026279 13 1 0 0.816943 -2.388243 -0.048896 14 6 0 0.692965 0.777447 1.434932 15 1 0 -0.217276 1.176467 1.892364 16 6 0 0.693188 -0.776793 1.435193 17 1 0 -0.216925 -1.175916 1.892790 18 6 0 2.014120 0.669788 -0.665726 19 1 0 2.819729 1.274801 -1.071358 20 6 0 2.014304 -0.669483 -0.665500 21 1 0 2.820074 -1.274416 -1.070932 22 1 0 1.537536 -1.167767 2.009904 23 1 0 1.537185 1.168855 2.009536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314508 0.000000 3 C 2.314513 1.554550 0.000000 4 H 1.103075 2.933706 2.933718 0.000000 5 H 3.097697 2.209007 1.094234 3.881330 0.000000 6 H 1.097174 3.159954 3.159950 1.794410 3.712923 7 O 1.412826 2.366397 1.428201 2.074778 2.040666 8 O 1.412819 1.428201 2.366394 2.074782 3.096598 9 H 3.097707 1.094234 2.209007 3.881327 2.368767 10 C 3.364694 2.536451 1.551088 3.538814 2.175229 11 H 3.938841 3.490421 2.181162 4.093976 2.479041 12 C 3.364666 1.551080 2.536444 3.538770 3.296802 13 H 3.938808 2.181161 3.490420 4.093913 4.178582 14 C 3.286329 2.964707 2.524540 2.970067 3.477720 15 H 2.864997 3.353388 2.754679 2.334035 3.737064 16 C 3.286323 2.524550 2.964701 2.970048 3.971927 17 H 2.865012 2.754722 3.353405 2.334014 4.420200 18 C 4.468474 2.847190 2.454499 4.719484 2.737179 19 H 5.448975 3.853681 3.299704 5.717598 3.315639 20 C 4.468465 2.454490 2.847195 4.719468 3.265668 21 H 5.448959 3.299689 3.853687 5.717573 4.126981 22 H 4.352422 3.473808 3.962282 3.936940 4.911563 23 H 4.352423 3.962297 3.473808 3.936950 4.311451 6 7 8 9 10 6 H 0.000000 7 O 2.053074 0.000000 8 O 2.053066 2.290097 0.000000 9 H 3.712946 3.096627 2.040659 0.000000 10 C 4.354492 2.497494 3.488703 3.296791 0.000000 11 H 4.816215 2.805819 4.337256 4.178565 1.093390 12 C 4.354474 3.488672 2.497502 2.175219 2.590914 13 H 4.816197 4.337230 2.805825 2.479045 3.683944 14 C 4.352871 2.945284 3.497769 3.971924 1.553914 15 H 3.825489 2.605152 3.489176 4.420178 2.171561 16 C 4.352872 3.497723 2.945341 3.477726 2.538019 17 H 3.825516 3.489150 2.605252 3.737111 3.287943 18 C 5.468693 3.757207 4.145327 3.265638 1.514429 19 H 6.415149 4.585033 5.182713 4.126948 2.281097 20 C 5.468688 4.145315 3.757212 2.737149 2.400715 21 H 6.415138 5.182702 4.585027 3.315600 3.436307 22 H 5.401793 4.571846 3.943492 4.311441 3.282008 23 H 5.401786 3.943435 4.571894 4.911569 2.172020 11 12 13 14 15 11 H 0.000000 12 C 3.683944 0.000000 13 H 4.776671 1.093390 0.000000 14 C 2.194224 2.538023 3.498387 0.000000 15 H 2.511720 3.287929 4.188706 1.094074 0.000000 16 C 3.498386 1.553914 2.194222 1.554240 2.202991 17 H 4.188719 2.171572 2.511725 2.202989 2.352383 18 C 2.183578 2.400717 3.341447 2.483910 3.432153 19 H 2.509526 3.436309 4.298194 3.324452 4.244610 20 C 3.341447 1.514433 2.183577 2.872518 3.863955 21 H 4.298196 2.281099 2.509522 3.874802 4.900351 22 H 4.172376 2.172010 2.499495 2.197215 2.930633 23 H 2.499506 3.282027 4.172390 1.093653 1.758385 16 17 18 19 20 16 C 0.000000 17 H 1.094074 0.000000 18 C 2.872511 3.863960 0.000000 19 H 3.874792 4.900352 1.086087 0.000000 20 C 2.483904 3.432157 1.339271 2.143285 0.000000 21 H 3.324445 4.244610 2.143287 2.549217 1.086087 22 H 1.093654 1.758384 3.280661 4.135739 2.762858 23 H 2.197213 2.930611 2.762890 3.338870 3.280693 21 22 23 21 H 0.000000 22 H 3.338837 0.000000 23 H 4.135778 2.336622 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 -2.289510 0.000048 0.307466 2 6 0 -0.427342 -0.777407 -0.826043 3 6 0 -0.427338 0.777142 -0.826292 4 1 0 -2.167933 0.000207 1.403821 5 1 0 -0.398706 1.184088 -1.841636 6 1 0 -3.358756 0.000025 0.061491 7 8 0 -1.684772 1.145014 -0.257708 8 8 0 -1.684802 -1.145083 -0.257388 9 1 0 -0.398688 -1.184679 -1.841255 10 6 0 0.797613 1.295451 -0.028341 11 1 0 0.822060 2.388325 -0.051333 12 6 0 0.797584 -1.295463 -0.027905 13 1 0 0.822020 -2.388346 -0.050523 14 6 0 0.698504 0.777362 1.433306 15 1 0 -0.211679 1.176514 1.890737 16 6 0 0.698500 -0.776878 1.433567 17 1 0 -0.211671 -1.175868 1.891163 18 6 0 2.019644 0.669510 -0.667352 19 1 0 2.825341 1.274406 -1.072985 20 6 0 2.019632 -0.669761 -0.667127 21 1 0 2.825314 -1.274811 -1.072559 22 1 0 1.542792 -1.167975 2.008278 23 1 0 1.542781 1.168647 2.007909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122080 1.1815895 1.0826806 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15236 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48318 0.49676 0.51046 0.53451 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59404 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70482 0.70610 0.76044 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91621 Alpha virt. eigenvalues -- 0.92273 0.92599 0.94586 1.01293 1.02100 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09628 1.13831 1.14060 Alpha virt. eigenvalues -- 1.17924 1.20651 1.23634 1.28389 1.29172 Alpha virt. eigenvalues -- 1.34650 1.37277 1.42601 1.42961 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57224 1.62371 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70463 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95881 1.96117 1.97970 1.98092 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02363 2.03708 2.04411 Alpha virt. eigenvalues -- 2.08580 2.11775 2.12033 2.15572 2.15880 Alpha virt. eigenvalues -- 2.20558 2.24607 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37793 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45724 2.47652 Alpha virt. eigenvalues -- 2.49158 2.49747 2.52989 2.55149 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58292 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83781 2.84609 2.86079 2.90883 2.93566 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25603 3.26996 3.27822 3.35151 Alpha virt. eigenvalues -- 3.36459 3.41424 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06221 4.30927 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42144 4.58426 4.63807 Alpha virt. eigenvalues -- 4.69946 4.75832 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.518272 -0.055849 -0.055849 0.362894 0.005451 0.382776 2 C -0.055849 4.852196 0.328108 0.001902 -0.036632 0.002673 3 C -0.055849 0.328108 4.852204 0.001903 0.385628 0.002672 4 H 0.362894 0.001902 0.001903 0.735526 -0.000610 -0.075067 5 H 0.005451 -0.036632 0.385628 -0.000610 0.647017 0.000233 6 H 0.382776 0.002673 0.002672 -0.075067 0.000233 0.651678 7 O 0.263812 -0.030759 0.219705 -0.053240 -0.041434 -0.033095 8 O 0.263816 0.219706 -0.030760 -0.053239 0.002677 -0.033096 9 H 0.005451 0.385629 -0.036632 -0.000610 -0.007006 0.000233 10 C 0.000870 -0.049477 0.343510 0.002619 -0.062442 -0.000404 11 H -0.000338 0.005671 -0.036863 0.000081 -0.005636 -0.000002 12 C 0.000870 0.343509 -0.049477 0.002619 0.003113 -0.000404 13 H -0.000339 -0.036863 0.005671 0.000081 -0.000175 -0.000002 14 C 0.000739 -0.024467 -0.026455 -0.001228 0.005979 0.000132 15 H -0.000847 0.002653 -0.010731 -0.000430 0.000281 0.000120 16 C 0.000739 -0.026454 -0.024468 -0.001228 0.000159 0.000132 17 H -0.000847 -0.010730 0.002653 -0.000429 -0.000041 0.000120 18 C -0.000103 -0.017444 -0.034647 -0.000114 0.001921 0.000015 19 H 0.000000 0.000041 0.002044 0.000000 0.000387 0.000000 20 C -0.000103 -0.034647 -0.017445 -0.000114 0.001696 0.000015 21 H 0.000000 0.002044 0.000041 0.000000 0.000012 0.000000 22 H 0.000001 0.004412 0.000252 0.000022 0.000010 -0.000002 23 H 0.000001 0.000252 0.004412 0.000022 -0.000173 -0.000002 7 8 9 10 11 12 1 C 0.263812 0.263816 0.005451 0.000870 -0.000338 0.000870 2 C -0.030759 0.219706 0.385629 -0.049477 0.005671 0.343509 3 C 0.219705 -0.030760 -0.036632 0.343510 -0.036863 -0.049477 4 H -0.053240 -0.053239 -0.000610 0.002619 0.000081 0.002619 5 H -0.041434 0.002677 -0.007006 -0.062442 -0.005636 0.003113 6 H -0.033095 -0.033096 0.000233 -0.000404 -0.000002 -0.000404 7 O 8.277276 -0.048698 0.002677 -0.044905 0.000744 -0.000947 8 O -0.048698 8.277268 -0.041434 -0.000946 -0.000078 -0.044903 9 H 0.002677 -0.041434 0.647016 0.003112 -0.000175 -0.062443 10 C -0.044905 -0.000946 0.003112 5.037869 0.380738 0.008152 11 H 0.000744 -0.000078 -0.000175 0.380738 0.643191 -0.000135 12 C -0.000947 -0.044903 -0.062443 0.008152 -0.000135 5.037873 13 H -0.000078 0.000744 -0.005636 -0.000135 -0.000001 0.380738 14 C -0.002394 0.000932 0.000159 0.345229 -0.039748 -0.041338 15 H 0.009789 -0.000396 -0.000041 -0.033026 -0.001534 0.001435 16 C 0.000932 -0.002393 0.005979 -0.041339 0.005253 0.345228 17 H -0.000397 0.009787 0.000281 0.001436 -0.000144 -0.033025 18 C 0.002463 0.000864 0.001696 0.344792 -0.034958 -0.054269 19 H -0.000053 0.000003 0.000012 -0.040689 -0.006555 0.005385 20 C 0.000864 0.002463 0.001921 -0.054269 0.007098 0.344788 21 H 0.000003 -0.000053 0.000387 0.005385 -0.000136 -0.040689 22 H -0.000018 0.000157 -0.000173 0.001599 -0.000152 -0.030034 23 H 0.000157 -0.000018 0.000010 -0.030034 -0.002838 0.001600 13 14 15 16 17 18 1 C -0.000339 0.000739 -0.000847 0.000739 -0.000847 -0.000103 2 C -0.036863 -0.024467 0.002653 -0.026454 -0.010730 -0.017444 3 C 0.005671 -0.026455 -0.010731 -0.024468 0.002653 -0.034647 4 H 0.000081 -0.001228 -0.000430 -0.001228 -0.000429 -0.000114 5 H -0.000175 0.005979 0.000281 0.000159 -0.000041 0.001921 6 H -0.000002 0.000132 0.000120 0.000132 0.000120 0.000015 7 O -0.000078 -0.002394 0.009789 0.000932 -0.000397 0.002463 8 O 0.000744 0.000932 -0.000396 -0.002393 0.009787 0.000864 9 H -0.005636 0.000159 -0.000041 0.005979 0.000281 0.001696 10 C -0.000135 0.345229 -0.033026 -0.041339 0.001436 0.344792 11 H -0.000001 -0.039748 -0.001534 0.005253 -0.000144 -0.034958 12 C 0.380738 -0.041338 0.001435 0.345228 -0.033025 -0.054269 13 H 0.643191 0.005253 -0.000144 -0.039748 -0.001534 0.007098 14 C 0.005253 4.975749 0.371780 0.359870 -0.032784 -0.028469 15 H -0.000144 0.371780 0.623368 -0.032783 -0.011461 0.004989 16 C -0.039748 0.359870 -0.032783 4.975749 0.371780 -0.032380 17 H -0.001534 -0.032784 -0.011461 0.371780 0.623372 0.000977 18 C 0.007098 -0.028469 0.004989 -0.032380 0.000977 4.934075 19 H -0.000136 0.003214 -0.000193 -0.000112 0.000020 0.377214 20 C -0.034958 -0.032380 0.000977 -0.028469 0.004989 0.646553 21 H -0.006555 -0.000112 0.000020 0.003214 -0.000193 -0.046139 22 H -0.002838 -0.030653 0.004405 0.377254 -0.036259 0.002063 23 H -0.000152 0.377254 -0.036259 -0.030653 0.004405 -0.005003 19 20 21 22 23 1 C 0.000000 -0.000103 0.000000 0.000001 0.000001 2 C 0.000041 -0.034647 0.002044 0.004412 0.000252 3 C 0.002044 -0.017445 0.000041 0.000252 0.004412 4 H 0.000000 -0.000114 0.000000 0.000022 0.000022 5 H 0.000387 0.001696 0.000012 0.000010 -0.000173 6 H 0.000000 0.000015 0.000000 -0.000002 -0.000002 7 O -0.000053 0.000864 0.000003 -0.000018 0.000157 8 O 0.000003 0.002463 -0.000053 0.000157 -0.000018 9 H 0.000012 0.001921 0.000387 -0.000173 0.000010 10 C -0.040689 -0.054269 0.005385 0.001599 -0.030034 11 H -0.006555 0.007098 -0.000136 -0.000152 -0.002838 12 C 0.005385 0.344788 -0.040689 -0.030034 0.001600 13 H -0.000136 -0.034958 -0.006555 -0.002838 -0.000152 14 C 0.003214 -0.032380 -0.000112 -0.030653 0.377254 15 H -0.000193 0.000977 0.000020 0.004405 -0.036259 16 C -0.000112 -0.028469 0.003214 0.377254 -0.030653 17 H 0.000020 0.004989 -0.000193 -0.036259 0.004405 18 C 0.377214 0.646553 -0.046139 0.002063 -0.005003 19 H 0.626299 -0.046140 -0.007133 -0.000003 0.000558 20 C -0.046140 4.934085 0.377214 -0.005004 0.002062 21 H -0.007133 0.377214 0.626298 0.000558 -0.000003 22 H -0.000003 -0.005004 0.000558 0.627796 -0.012163 23 H 0.000558 0.002062 -0.000003 -0.012163 0.627796 Mulliken charges: 1 1 C 0.308581 2 C 0.174526 3 C 0.174523 4 H 0.078640 5 H 0.099586 6 H 0.101276 7 O -0.522405 8 O -0.522403 9 H 0.099587 10 C -0.117646 11 H 0.086517 12 C -0.117645 13 H 0.086517 14 C -0.186262 15 H 0.108026 16 C -0.186262 17 H 0.108023 18 C -0.071193 19 H 0.085835 20 C -0.071198 21 H 0.085836 22 H 0.098771 23 H 0.098770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488497 2 C 0.274112 3 C 0.274109 7 O -0.522405 8 O -0.522403 10 C -0.031129 12 C -0.031128 14 C 0.020535 16 C 0.020532 18 C 0.014642 20 C 0.014638 Electronic spatial extent (au): = 1323.2647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3801 Y= 0.0000 Z= 0.1182 Tot= 1.3852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4843 YY= -66.7118 ZZ= -63.4768 XY= -0.0004 XZ= -2.2467 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4067 YY= -1.8208 ZZ= 1.4142 XY= -0.0004 XZ= -2.2467 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2417 YYY= -0.0012 ZZZ= -2.8195 XYY= 8.7297 XXY= 0.0005 XXZ= 1.6809 XZZ= -5.9482 YZZ= 0.0003 YYZ= -2.1604 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7000 YYYY= -446.5316 ZZZZ= -383.1630 XXXY= -0.0035 XXXZ= -18.3743 YYYX= -0.0020 YYYZ= 0.0051 ZZZX= 7.8704 ZZZY= 0.0029 XXYY= -234.4321 XXZZ= -209.8665 YYZZ= -135.9461 XXYZ= 0.0032 YYXZ= -4.0383 ZZXY= 0.0025 N-N= 6.769822158898D+02 E-N=-2.519210017186D+03 KE= 4.960456722994D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|DR1615|2 8-Nov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-2.2949357786,-0.0003025404, 0.3090923631|C,-0.4326541766,-0.7774862172,-0.8244162099|C,-0.43287659 97,0.777063308,-0.8246654349|H,-2.1733589832,-0.0001254859,1.405447088 6|H,-0.404304494,1.1840132331,-1.8400094234|H,-3.364181725,-0.00048165 59,0.0631176612|O,-1.6903643586,1.1447513235,-0.2560818385|O,-1.690060 6577,-1.145345497,-0.2557618243|H,-0.4039410156,-1.1847535866,-1.83962 84219|C,0.7919985985,1.2955499185,-0.0267144847|H,0.8162862519,2.38842 79099,-0.0497060303|C,0.7923471868,-1.2953640758,-0.0262789615|H,0.816 9427619,-2.3882432815,-0.0488961856|C,0.6929648522,0.7774468503,1.4349 321072|H,-0.217275554,1.1764665686,1.8923639285|C,0.6931875697,-0.7767 929589,1.4351932057|H,-0.2169248375,-1.1759160728,1.8927898234|C,2.014 1203858,0.6697875725,-0.6657259512|H,2.819729209,1.2748008928,-1.07135 80452|C,2.0143035336,-0.6694833515,-0.6655004962|H,2.8200736495,-1.274 416108,-1.0709321726|H,1.5375360405,-1.1677673903,2.0099042984|H,1.537 1851409,1.1688546448,2.009536004||Version=EM64W-G09RevD.01|State=1-A|H F=-500.6016788|RMSD=6.339e-009|RMSF=5.809e-005|Dipole=0.5429903,0.0000 74,0.0465128|Quadrupole=0.3023563,-1.3537454,1.0513891,-0.000052,-1.67 03928,0.000067|PG=C01 [X(C9H12O2)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 11 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:49:44 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2949357786,-0.0003025404,0.3090923631 C,0,-0.4326541766,-0.7774862172,-0.8244162099 C,0,-0.4328765997,0.777063308,-0.8246654349 H,0,-2.1733589832,-0.0001254859,1.4054470886 H,0,-0.404304494,1.1840132331,-1.8400094234 H,0,-3.364181725,-0.0004816559,0.0631176612 O,0,-1.6903643586,1.1447513235,-0.2560818385 O,0,-1.6900606577,-1.145345497,-0.2557618243 H,0,-0.4039410156,-1.1847535866,-1.8396284219 C,0,0.7919985985,1.2955499185,-0.0267144847 H,0,0.8162862519,2.3884279099,-0.0497060303 C,0,0.7923471868,-1.2953640758,-0.0262789615 H,0,0.8169427619,-2.3882432815,-0.0488961856 C,0,0.6929648522,0.7774468503,1.4349321072 H,0,-0.217275554,1.1764665686,1.8923639285 C,0,0.6931875697,-0.7767929589,1.4351932057 H,0,-0.2169248375,-1.1759160728,1.8927898234 C,0,2.0141203858,0.6697875725,-0.6657259512 H,0,2.819729209,1.2748008928,-1.0713580452 C,0,2.0143035336,-0.6694833515,-0.6655004962 H,0,2.8200736495,-1.274416108,-1.0709321726 H,0,1.5375360405,-1.1677673903,2.0099042984 H,0,1.5371851409,1.1688546448,2.009536004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1031 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4128 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4128 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5545 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4282 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0942 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4282 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5539 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5144 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5539 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.5144 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.5542 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.3393 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 109.283 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 110.5057 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 110.5065 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.1155 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.1153 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.2835 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 104.9221 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 111.8421 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 109.5165 calculate D2E/DX2 analytically ! ! A10 A(8,2,9) 107.2562 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 113.8565 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 109.4155 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 111.842 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 104.9224 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.5164 calculate D2E/DX2 analytically ! ! A16 A(5,3,7) 107.2567 calculate D2E/DX2 analytically ! ! A17 A(5,3,10) 109.4157 calculate D2E/DX2 analytically ! ! A18 A(7,3,10) 113.8555 calculate D2E/DX2 analytically ! ! A19 A(1,7,3) 109.1092 calculate D2E/DX2 analytically ! ! A20 A(1,8,2) 109.1093 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 109.9281 calculate D2E/DX2 analytically ! ! A22 A(3,10,14) 108.7911 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 106.3841 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 110.7602 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 112.7188 calculate D2E/DX2 analytically ! ! A26 A(14,10,18) 108.0928 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 109.9285 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 108.7922 calculate D2E/DX2 analytically ! ! A29 A(2,12,20) 106.3837 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 110.76 calculate D2E/DX2 analytically ! ! A31 A(13,12,20) 112.7184 calculate D2E/DX2 analytically ! ! A32 A(16,12,20) 108.0922 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 108.9472 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 109.4854 calculate D2E/DX2 analytically ! ! A35 A(10,14,23) 109.0067 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.3927 calculate D2E/DX2 analytically ! ! A37 A(15,14,23) 106.9794 calculate D2E/DX2 analytically ! ! A38 A(16,14,23) 110.9585 calculate D2E/DX2 analytically ! ! A39 A(12,16,14) 109.4856 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 108.948 calculate D2E/DX2 analytically ! ! A41 A(12,16,22) 109.0059 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 111.3925 calculate D2E/DX2 analytically ! ! A43 A(14,16,22) 110.9586 calculate D2E/DX2 analytically ! ! A44 A(17,16,22) 106.9792 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 121.7354 calculate D2E/DX2 analytically ! ! A46 A(10,18,20) 114.4085 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 123.8499 calculate D2E/DX2 analytically ! ! A48 A(12,20,18) 114.4084 calculate D2E/DX2 analytically ! ! A49 A(12,20,21) 121.7353 calculate D2E/DX2 analytically ! ! A50 A(18,20,21) 123.8501 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,3) 102.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,3) -137.8164 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,3) -19.1624 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) -101.998 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) 137.8181 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 19.1639 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) -115.9467 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,7) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,10) 122.585 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,5) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,7) 115.9503 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -121.4669 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,5) 121.4694 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,7) -122.5817 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,10) 0.0011 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -11.4803 calculate D2E/DX2 analytically ! ! D17 D(9,2,8,1) -130.5558 calculate D2E/DX2 analytically ! ! D18 D(12,2,8,1) 108.248 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,13) -178.1916 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,16) 60.3667 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,20) -55.8624 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) 64.7131 calculate D2E/DX2 analytically ! ! D23 D(8,2,12,16) -56.7286 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,20) -172.9576 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,13) -55.2725 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,16) -176.7142 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,20) 67.0568 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,1) 11.4766 calculate D2E/DX2 analytically ! ! D29 D(5,3,7,1) 130.5525 calculate D2E/DX2 analytically ! ! D30 D(10,3,7,1) -108.2513 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) 178.1904 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,14) -60.3687 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,18) 55.8607 calculate D2E/DX2 analytically ! ! D34 D(5,3,10,11) 55.2711 calculate D2E/DX2 analytically ! ! D35 D(5,3,10,14) 176.7121 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,18) -67.0585 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,11) -64.7147 calculate D2E/DX2 analytically ! ! D38 D(7,3,10,14) 56.7263 calculate D2E/DX2 analytically ! ! D39 D(7,3,10,18) 172.9557 calculate D2E/DX2 analytically ! ! D40 D(3,10,14,15) -61.6937 calculate D2E/DX2 analytically ! ! D41 D(3,10,14,16) 60.3491 calculate D2E/DX2 analytically ! ! D42 D(3,10,14,23) -178.105 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,15) 59.2375 calculate D2E/DX2 analytically ! ! D44 D(11,10,14,16) -178.7196 calculate D2E/DX2 analytically ! ! D45 D(11,10,14,23) -57.1738 calculate D2E/DX2 analytically ! ! D46 D(18,10,14,15) -176.8203 calculate D2E/DX2 analytically ! ! D47 D(18,10,14,16) -54.7775 calculate D2E/DX2 analytically ! ! D48 D(18,10,14,23) 66.7684 calculate D2E/DX2 analytically ! ! D49 D(3,10,18,19) 121.923 calculate D2E/DX2 analytically ! ! D50 D(3,10,18,20) -58.9477 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,19) 1.3755 calculate D2E/DX2 analytically ! ! D52 D(11,10,18,20) -179.4952 calculate D2E/DX2 analytically ! ! D53 D(14,10,18,19) -121.3798 calculate D2E/DX2 analytically ! ! D54 D(14,10,18,20) 57.7494 calculate D2E/DX2 analytically ! ! D55 D(2,12,16,14) -60.3477 calculate D2E/DX2 analytically ! ! D56 D(2,12,16,17) 61.6955 calculate D2E/DX2 analytically ! ! D57 D(2,12,16,22) 178.1066 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,14) 178.7199 calculate D2E/DX2 analytically ! ! D59 D(13,12,16,17) -59.2369 calculate D2E/DX2 analytically ! ! D60 D(13,12,16,22) 57.1742 calculate D2E/DX2 analytically ! ! D61 D(20,12,16,14) 54.7787 calculate D2E/DX2 analytically ! ! D62 D(20,12,16,17) 176.8219 calculate D2E/DX2 analytically ! ! D63 D(20,12,16,22) -66.7669 calculate D2E/DX2 analytically ! ! D64 D(2,12,20,18) 58.9482 calculate D2E/DX2 analytically ! ! D65 D(2,12,20,21) -121.9221 calculate D2E/DX2 analytically ! ! D66 D(13,12,20,18) 179.4958 calculate D2E/DX2 analytically ! ! D67 D(13,12,20,21) -1.3745 calculate D2E/DX2 analytically ! ! D68 D(16,12,20,18) -57.7498 calculate D2E/DX2 analytically ! ! D69 D(16,12,20,21) 121.3799 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) -0.0009 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) -120.5673 calculate D2E/DX2 analytically ! ! D72 D(10,14,16,22) 120.3609 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,12) 120.5645 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,17) -0.0019 calculate D2E/DX2 analytically ! ! D75 D(15,14,16,22) -119.0737 calculate D2E/DX2 analytically ! ! D76 D(23,14,16,12) -120.3634 calculate D2E/DX2 analytically ! ! D77 D(23,14,16,17) 119.0702 calculate D2E/DX2 analytically ! ! D78 D(23,14,16,22) -0.0016 calculate D2E/DX2 analytically ! ! D79 D(10,18,20,12) 0.0001 calculate D2E/DX2 analytically ! ! D80 D(10,18,20,21) -179.1086 calculate D2E/DX2 analytically ! ! D81 D(19,18,20,12) 179.1084 calculate D2E/DX2 analytically ! ! D82 D(19,18,20,21) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294936 -0.000303 0.309092 2 6 0 -0.432654 -0.777486 -0.824416 3 6 0 -0.432877 0.777063 -0.824665 4 1 0 -2.173359 -0.000125 1.405447 5 1 0 -0.404304 1.184013 -1.840009 6 1 0 -3.364182 -0.000482 0.063118 7 8 0 -1.690364 1.144751 -0.256082 8 8 0 -1.690061 -1.145345 -0.255762 9 1 0 -0.403941 -1.184754 -1.839628 10 6 0 0.791999 1.295550 -0.026714 11 1 0 0.816286 2.388428 -0.049706 12 6 0 0.792347 -1.295364 -0.026279 13 1 0 0.816943 -2.388243 -0.048896 14 6 0 0.692965 0.777447 1.434932 15 1 0 -0.217276 1.176467 1.892364 16 6 0 0.693188 -0.776793 1.435193 17 1 0 -0.216925 -1.175916 1.892790 18 6 0 2.014120 0.669788 -0.665726 19 1 0 2.819729 1.274801 -1.071358 20 6 0 2.014304 -0.669483 -0.665500 21 1 0 2.820074 -1.274416 -1.070932 22 1 0 1.537536 -1.167767 2.009904 23 1 0 1.537185 1.168855 2.009536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314508 0.000000 3 C 2.314513 1.554550 0.000000 4 H 1.103075 2.933706 2.933718 0.000000 5 H 3.097697 2.209007 1.094234 3.881330 0.000000 6 H 1.097174 3.159954 3.159950 1.794410 3.712923 7 O 1.412826 2.366397 1.428201 2.074778 2.040666 8 O 1.412819 1.428201 2.366394 2.074782 3.096598 9 H 3.097707 1.094234 2.209007 3.881327 2.368767 10 C 3.364694 2.536451 1.551088 3.538814 2.175229 11 H 3.938841 3.490421 2.181162 4.093976 2.479041 12 C 3.364666 1.551080 2.536444 3.538770 3.296802 13 H 3.938808 2.181161 3.490420 4.093913 4.178582 14 C 3.286329 2.964707 2.524540 2.970067 3.477720 15 H 2.864997 3.353388 2.754679 2.334035 3.737064 16 C 3.286323 2.524550 2.964701 2.970048 3.971927 17 H 2.865012 2.754722 3.353405 2.334014 4.420200 18 C 4.468474 2.847190 2.454499 4.719484 2.737179 19 H 5.448975 3.853681 3.299704 5.717598 3.315639 20 C 4.468465 2.454490 2.847195 4.719468 3.265668 21 H 5.448959 3.299689 3.853687 5.717573 4.126981 22 H 4.352422 3.473808 3.962282 3.936940 4.911563 23 H 4.352423 3.962297 3.473808 3.936950 4.311451 6 7 8 9 10 6 H 0.000000 7 O 2.053074 0.000000 8 O 2.053066 2.290097 0.000000 9 H 3.712946 3.096627 2.040659 0.000000 10 C 4.354492 2.497494 3.488703 3.296791 0.000000 11 H 4.816215 2.805819 4.337256 4.178565 1.093390 12 C 4.354474 3.488672 2.497502 2.175219 2.590914 13 H 4.816197 4.337230 2.805825 2.479045 3.683944 14 C 4.352871 2.945284 3.497769 3.971924 1.553914 15 H 3.825489 2.605152 3.489176 4.420178 2.171561 16 C 4.352872 3.497723 2.945341 3.477726 2.538019 17 H 3.825516 3.489150 2.605252 3.737111 3.287943 18 C 5.468693 3.757207 4.145327 3.265638 1.514429 19 H 6.415149 4.585033 5.182713 4.126948 2.281097 20 C 5.468688 4.145315 3.757212 2.737149 2.400715 21 H 6.415138 5.182702 4.585027 3.315600 3.436307 22 H 5.401793 4.571846 3.943492 4.311441 3.282008 23 H 5.401786 3.943435 4.571894 4.911569 2.172020 11 12 13 14 15 11 H 0.000000 12 C 3.683944 0.000000 13 H 4.776671 1.093390 0.000000 14 C 2.194224 2.538023 3.498387 0.000000 15 H 2.511720 3.287929 4.188706 1.094074 0.000000 16 C 3.498386 1.553914 2.194222 1.554240 2.202991 17 H 4.188719 2.171572 2.511725 2.202989 2.352383 18 C 2.183578 2.400717 3.341447 2.483910 3.432153 19 H 2.509526 3.436309 4.298194 3.324452 4.244610 20 C 3.341447 1.514433 2.183577 2.872518 3.863955 21 H 4.298196 2.281099 2.509522 3.874802 4.900351 22 H 4.172376 2.172010 2.499495 2.197215 2.930633 23 H 2.499506 3.282027 4.172390 1.093653 1.758385 16 17 18 19 20 16 C 0.000000 17 H 1.094074 0.000000 18 C 2.872511 3.863960 0.000000 19 H 3.874792 4.900352 1.086087 0.000000 20 C 2.483904 3.432157 1.339271 2.143285 0.000000 21 H 3.324445 4.244610 2.143287 2.549217 1.086087 22 H 1.093654 1.758384 3.280661 4.135739 2.762858 23 H 2.197213 2.930611 2.762890 3.338870 3.280693 21 22 23 21 H 0.000000 22 H 3.338837 0.000000 23 H 4.135778 2.336622 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 -2.289510 0.000048 0.307466 2 6 0 -0.427342 -0.777407 -0.826043 3 6 0 -0.427338 0.777142 -0.826292 4 1 0 -2.167933 0.000207 1.403821 5 1 0 -0.398706 1.184088 -1.841636 6 1 0 -3.358756 0.000025 0.061491 7 8 0 -1.684772 1.145014 -0.257708 8 8 0 -1.684802 -1.145083 -0.257388 9 1 0 -0.398688 -1.184679 -1.841255 10 6 0 0.797613 1.295451 -0.028341 11 1 0 0.822060 2.388325 -0.051333 12 6 0 0.797584 -1.295463 -0.027905 13 1 0 0.822020 -2.388346 -0.050523 14 6 0 0.698504 0.777362 1.433306 15 1 0 -0.211679 1.176514 1.890737 16 6 0 0.698500 -0.776878 1.433567 17 1 0 -0.211671 -1.175868 1.891163 18 6 0 2.019644 0.669510 -0.667352 19 1 0 2.825341 1.274406 -1.072985 20 6 0 2.019632 -0.669761 -0.667127 21 1 0 2.825314 -1.274811 -1.072559 22 1 0 1.542792 -1.167975 2.008278 23 1 0 1.542781 1.168647 2.007909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122080 1.1815895 1.0826806 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9822158898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\exo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601678760 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-13 6.88D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.60D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99204 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64154 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49720 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10918 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20551 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48318 0.49676 0.51046 0.53451 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59404 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70482 0.70610 0.76044 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91621 Alpha virt. eigenvalues -- 0.92273 0.92599 0.94586 1.01293 1.02100 Alpha virt. eigenvalues -- 1.07890 1.08465 1.09628 1.13831 1.14060 Alpha virt. eigenvalues -- 1.17924 1.20651 1.23634 1.28389 1.29172 Alpha virt. eigenvalues -- 1.34650 1.37277 1.42601 1.42961 1.50382 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57224 1.62371 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70463 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87186 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95881 1.96117 1.97970 1.98092 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02363 2.03708 2.04411 Alpha virt. eigenvalues -- 2.08580 2.11775 2.12033 2.15572 2.15880 Alpha virt. eigenvalues -- 2.20558 2.24607 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37793 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45724 2.47652 Alpha virt. eigenvalues -- 2.49158 2.49747 2.52989 2.55149 2.56430 Alpha virt. eigenvalues -- 2.56592 2.58292 2.60758 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83781 2.84609 2.86079 2.90883 2.93566 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25603 3.26996 3.27822 3.35151 Alpha virt. eigenvalues -- 3.36459 3.41424 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06221 4.30927 Alpha virt. eigenvalues -- 4.31564 4.39722 4.42144 4.58426 4.63807 Alpha virt. eigenvalues -- 4.69946 4.75832 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.518272 -0.055849 -0.055849 0.362894 0.005451 0.382776 2 C -0.055849 4.852196 0.328108 0.001902 -0.036632 0.002673 3 C -0.055849 0.328108 4.852204 0.001903 0.385628 0.002672 4 H 0.362894 0.001902 0.001903 0.735526 -0.000610 -0.075067 5 H 0.005451 -0.036632 0.385628 -0.000610 0.647018 0.000233 6 H 0.382776 0.002673 0.002672 -0.075067 0.000233 0.651678 7 O 0.263812 -0.030759 0.219705 -0.053240 -0.041434 -0.033095 8 O 0.263816 0.219706 -0.030760 -0.053239 0.002677 -0.033096 9 H 0.005451 0.385629 -0.036632 -0.000610 -0.007006 0.000233 10 C 0.000870 -0.049477 0.343510 0.002619 -0.062442 -0.000404 11 H -0.000338 0.005671 -0.036863 0.000081 -0.005636 -0.000002 12 C 0.000870 0.343509 -0.049477 0.002619 0.003113 -0.000404 13 H -0.000339 -0.036863 0.005671 0.000081 -0.000175 -0.000002 14 C 0.000739 -0.024467 -0.026455 -0.001228 0.005979 0.000132 15 H -0.000847 0.002653 -0.010731 -0.000430 0.000281 0.000120 16 C 0.000739 -0.026454 -0.024468 -0.001228 0.000159 0.000132 17 H -0.000847 -0.010730 0.002653 -0.000429 -0.000041 0.000120 18 C -0.000103 -0.017444 -0.034647 -0.000114 0.001921 0.000015 19 H 0.000000 0.000041 0.002044 0.000000 0.000387 0.000000 20 C -0.000103 -0.034647 -0.017445 -0.000114 0.001696 0.000015 21 H 0.000000 0.002044 0.000041 0.000000 0.000012 0.000000 22 H 0.000001 0.004412 0.000252 0.000022 0.000010 -0.000002 23 H 0.000001 0.000252 0.004412 0.000022 -0.000173 -0.000002 7 8 9 10 11 12 1 C 0.263812 0.263816 0.005451 0.000870 -0.000338 0.000870 2 C -0.030759 0.219706 0.385629 -0.049477 0.005671 0.343509 3 C 0.219705 -0.030760 -0.036632 0.343510 -0.036863 -0.049477 4 H -0.053240 -0.053239 -0.000610 0.002619 0.000081 0.002619 5 H -0.041434 0.002677 -0.007006 -0.062442 -0.005636 0.003113 6 H -0.033095 -0.033096 0.000233 -0.000404 -0.000002 -0.000404 7 O 8.277276 -0.048698 0.002677 -0.044905 0.000744 -0.000947 8 O -0.048698 8.277268 -0.041434 -0.000946 -0.000078 -0.044903 9 H 0.002677 -0.041434 0.647016 0.003112 -0.000175 -0.062443 10 C -0.044905 -0.000946 0.003112 5.037869 0.380738 0.008152 11 H 0.000744 -0.000078 -0.000175 0.380738 0.643191 -0.000135 12 C -0.000947 -0.044903 -0.062443 0.008152 -0.000135 5.037874 13 H -0.000078 0.000744 -0.005636 -0.000135 -0.000001 0.380738 14 C -0.002394 0.000932 0.000159 0.345229 -0.039748 -0.041338 15 H 0.009789 -0.000396 -0.000041 -0.033026 -0.001534 0.001435 16 C 0.000932 -0.002393 0.005979 -0.041339 0.005253 0.345228 17 H -0.000397 0.009787 0.000281 0.001436 -0.000144 -0.033025 18 C 0.002463 0.000864 0.001696 0.344792 -0.034958 -0.054269 19 H -0.000053 0.000003 0.000012 -0.040689 -0.006555 0.005385 20 C 0.000864 0.002463 0.001921 -0.054269 0.007098 0.344788 21 H 0.000003 -0.000053 0.000387 0.005385 -0.000136 -0.040689 22 H -0.000018 0.000157 -0.000173 0.001599 -0.000152 -0.030034 23 H 0.000157 -0.000018 0.000010 -0.030034 -0.002838 0.001600 13 14 15 16 17 18 1 C -0.000339 0.000739 -0.000847 0.000739 -0.000847 -0.000103 2 C -0.036863 -0.024467 0.002653 -0.026454 -0.010730 -0.017444 3 C 0.005671 -0.026455 -0.010731 -0.024468 0.002653 -0.034647 4 H 0.000081 -0.001228 -0.000430 -0.001228 -0.000429 -0.000114 5 H -0.000175 0.005979 0.000281 0.000159 -0.000041 0.001921 6 H -0.000002 0.000132 0.000120 0.000132 0.000120 0.000015 7 O -0.000078 -0.002394 0.009789 0.000932 -0.000397 0.002463 8 O 0.000744 0.000932 -0.000396 -0.002393 0.009787 0.000864 9 H -0.005636 0.000159 -0.000041 0.005979 0.000281 0.001696 10 C -0.000135 0.345229 -0.033026 -0.041339 0.001436 0.344792 11 H -0.000001 -0.039748 -0.001534 0.005253 -0.000144 -0.034958 12 C 0.380738 -0.041338 0.001435 0.345228 -0.033025 -0.054269 13 H 0.643191 0.005253 -0.000144 -0.039748 -0.001534 0.007098 14 C 0.005253 4.975749 0.371780 0.359870 -0.032784 -0.028469 15 H -0.000144 0.371780 0.623368 -0.032783 -0.011461 0.004989 16 C -0.039748 0.359870 -0.032783 4.975749 0.371780 -0.032380 17 H -0.001534 -0.032784 -0.011461 0.371780 0.623372 0.000977 18 C 0.007098 -0.028469 0.004989 -0.032380 0.000977 4.934074 19 H -0.000136 0.003214 -0.000193 -0.000112 0.000020 0.377214 20 C -0.034958 -0.032380 0.000977 -0.028469 0.004989 0.646553 21 H -0.006555 -0.000112 0.000020 0.003214 -0.000193 -0.046139 22 H -0.002838 -0.030653 0.004405 0.377254 -0.036259 0.002063 23 H -0.000152 0.377254 -0.036259 -0.030653 0.004405 -0.005003 19 20 21 22 23 1 C 0.000000 -0.000103 0.000000 0.000001 0.000001 2 C 0.000041 -0.034647 0.002044 0.004412 0.000252 3 C 0.002044 -0.017445 0.000041 0.000252 0.004412 4 H 0.000000 -0.000114 0.000000 0.000022 0.000022 5 H 0.000387 0.001696 0.000012 0.000010 -0.000173 6 H 0.000000 0.000015 0.000000 -0.000002 -0.000002 7 O -0.000053 0.000864 0.000003 -0.000018 0.000157 8 O 0.000003 0.002463 -0.000053 0.000157 -0.000018 9 H 0.000012 0.001921 0.000387 -0.000173 0.000010 10 C -0.040689 -0.054269 0.005385 0.001599 -0.030034 11 H -0.006555 0.007098 -0.000136 -0.000152 -0.002838 12 C 0.005385 0.344788 -0.040689 -0.030034 0.001600 13 H -0.000136 -0.034958 -0.006555 -0.002838 -0.000152 14 C 0.003214 -0.032380 -0.000112 -0.030653 0.377254 15 H -0.000193 0.000977 0.000020 0.004405 -0.036259 16 C -0.000112 -0.028469 0.003214 0.377254 -0.030653 17 H 0.000020 0.004989 -0.000193 -0.036259 0.004405 18 C 0.377214 0.646553 -0.046139 0.002063 -0.005003 19 H 0.626299 -0.046140 -0.007133 -0.000003 0.000558 20 C -0.046140 4.934085 0.377214 -0.005004 0.002062 21 H -0.007133 0.377214 0.626298 0.000558 -0.000003 22 H -0.000003 -0.005004 0.000558 0.627795 -0.012163 23 H 0.000558 0.002062 -0.000003 -0.012163 0.627796 Mulliken charges: 1 1 C 0.308582 2 C 0.174526 3 C 0.174523 4 H 0.078640 5 H 0.099586 6 H 0.101276 7 O -0.522405 8 O -0.522403 9 H 0.099586 10 C -0.117646 11 H 0.086517 12 C -0.117645 13 H 0.086517 14 C -0.186262 15 H 0.108026 16 C -0.186262 17 H 0.108023 18 C -0.071193 19 H 0.085835 20 C -0.071198 21 H 0.085835 22 H 0.098771 23 H 0.098770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488497 2 C 0.274113 3 C 0.274109 7 O -0.522405 8 O -0.522403 10 C -0.031129 12 C -0.031129 14 C 0.020534 16 C 0.020532 18 C 0.014643 20 C 0.014638 APT charges: 1 1 C 0.833547 2 C 0.436615 3 C 0.436611 4 H -0.102777 5 H -0.063948 6 H -0.073611 7 O -0.688727 8 O -0.688728 9 H -0.063944 10 C 0.043353 11 H -0.043821 12 C 0.043352 13 H -0.043821 14 C 0.069567 15 H -0.021472 16 C 0.069568 17 H -0.021477 18 C -0.030741 19 H 0.008608 20 C -0.030745 21 H 0.008609 22 H -0.038010 23 H -0.038010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.657159 2 C 0.372671 3 C 0.372663 7 O -0.688727 8 O -0.688728 10 C -0.000467 12 C -0.000469 14 C 0.010085 16 C 0.010082 18 C -0.022133 20 C -0.022136 Electronic spatial extent (au): = 1323.2647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3801 Y= 0.0000 Z= 0.1182 Tot= 1.3852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4843 YY= -66.7118 ZZ= -63.4768 XY= -0.0004 XZ= -2.2467 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4067 YY= -1.8208 ZZ= 1.4142 XY= -0.0004 XZ= -2.2467 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2417 YYY= -0.0012 ZZZ= -2.8195 XYY= 8.7297 XXY= 0.0005 XXZ= 1.6809 XZZ= -5.9482 YZZ= 0.0003 YYZ= -2.1604 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7001 YYYY= -446.5316 ZZZZ= -383.1630 XXXY= -0.0035 XXXZ= -18.3742 YYYX= -0.0020 YYYZ= 0.0051 ZZZX= 7.8704 ZZZY= 0.0029 XXYY= -234.4321 XXZZ= -209.8665 YYZZ= -135.9461 XXYZ= 0.0032 YYXZ= -4.0383 ZZXY= 0.0025 N-N= 6.769822158898D+02 E-N=-2.519210015383D+03 KE= 4.960456715593D+02 Exact polarizability: 97.053 -0.001 88.182 -6.496 -0.001 79.779 Approx polarizability: 133.162 -0.002 144.611 -10.760 -0.005 115.936 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3420 -3.1611 -0.0004 -0.0003 0.0004 6.1970 Low frequencies --- 109.2810 159.4114 236.2611 Diagonal vibrational polarizability: 12.1506997 3.4480121 9.8448868 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 -- 109.2792 159.4097 236.2604 Red. masses -- 5.2836 2.3073 4.1825 Frc consts -- 0.0372 0.0345 0.1376 IR Inten -- 0.0511 7.9347 4.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.20 0.00 0.19 0.06 0.00 0.10 2 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 -0.42 0.00 0.66 0.00 0.14 -0.03 0.00 0.11 5 1 -0.20 0.09 0.06 0.02 0.02 -0.03 -0.14 0.01 -0.07 6 1 0.00 -0.06 0.00 0.10 0.00 0.64 0.07 0.00 0.02 7 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 0.10 0.01 0.16 8 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 0.10 -0.01 0.16 9 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 -0.14 -0.01 -0.07 10 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 11 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 12 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 14 6 0.07 0.14 -0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 15 1 0.12 0.25 -0.04 -0.03 0.01 0.01 -0.28 0.01 -0.28 16 6 -0.07 0.14 0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 17 1 -0.12 0.25 0.04 -0.03 -0.01 0.01 -0.28 -0.01 -0.28 18 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 0.09 0.00 0.06 19 1 0.04 -0.14 -0.11 0.00 0.00 0.06 0.16 0.00 0.21 20 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 0.09 0.00 0.06 21 1 -0.04 -0.14 0.11 0.00 0.00 0.06 0.16 0.00 0.21 22 1 -0.14 0.10 0.11 -0.03 0.01 0.00 -0.30 0.01 0.02 23 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 -0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 249.2440 349.7542 366.8485 Red. masses -- 1.8083 2.4568 4.4995 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2766 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.07 0.00 -0.01 0.00 0.12 0.00 2 6 0.01 0.01 -0.01 0.07 -0.01 0.03 -0.05 -0.18 0.05 3 6 -0.01 0.01 0.01 0.07 0.01 0.03 0.05 -0.18 -0.05 4 1 0.00 0.03 0.00 0.06 0.00 -0.01 0.00 0.04 0.00 5 1 0.02 0.02 0.02 0.11 0.00 0.03 0.03 -0.28 -0.09 6 1 0.00 -0.06 0.00 0.07 0.00 -0.02 0.00 0.31 0.00 7 8 -0.04 -0.02 -0.05 0.07 0.00 0.00 0.21 0.03 0.08 8 8 0.04 -0.02 0.05 0.07 0.00 0.00 -0.21 0.03 -0.08 9 1 -0.02 0.02 -0.02 0.11 0.00 0.03 -0.03 -0.28 0.09 10 6 0.00 0.01 0.01 0.03 0.00 0.07 -0.09 -0.03 -0.04 11 1 -0.01 0.01 0.02 0.04 0.00 0.09 -0.32 -0.03 -0.02 12 6 0.00 0.01 -0.01 0.03 0.00 0.07 0.09 -0.03 0.04 13 1 0.01 0.01 -0.02 0.04 0.00 0.09 0.32 -0.03 0.02 14 6 0.17 -0.01 0.02 -0.12 0.00 0.06 0.02 -0.05 -0.02 15 1 0.36 0.17 0.25 -0.18 0.01 -0.08 0.10 -0.02 0.09 16 6 -0.17 -0.01 -0.02 -0.12 0.00 0.06 -0.02 -0.05 0.02 17 1 -0.36 0.17 -0.25 -0.18 -0.01 -0.08 -0.10 -0.02 -0.09 18 6 -0.01 0.03 -0.03 -0.08 0.00 -0.13 -0.03 0.17 -0.01 19 1 -0.03 0.03 -0.04 -0.26 0.00 -0.48 -0.08 0.24 -0.02 20 6 0.01 0.03 0.03 -0.08 0.00 -0.13 0.03 0.17 0.01 21 1 0.03 0.03 0.04 -0.26 0.00 -0.48 0.08 0.24 0.02 22 1 -0.40 -0.21 0.18 -0.20 0.00 0.19 -0.11 -0.07 0.15 23 1 0.40 -0.21 -0.18 -0.20 0.00 0.19 0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 396.9356 488.8799 583.6974 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4171 1.9145 0.3554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 0.06 0.00 2 6 0.09 0.09 0.04 0.02 0.00 -0.11 0.09 -0.03 0.01 3 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 -0.09 -0.03 -0.01 4 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 0.02 0.00 5 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 -0.10 -0.04 -0.01 6 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 -0.04 0.00 7 8 -0.08 0.09 0.04 0.17 0.01 0.04 -0.06 0.10 0.05 8 8 0.08 0.09 -0.04 0.17 -0.01 0.04 0.06 0.10 -0.05 9 1 0.18 0.07 0.06 0.03 -0.03 -0.10 0.10 -0.04 0.01 10 6 -0.10 -0.04 -0.10 -0.17 0.02 0.00 -0.19 -0.09 0.01 11 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 -0.09 -0.10 -0.12 12 6 0.10 -0.04 0.10 -0.17 -0.02 0.00 0.19 -0.09 -0.01 13 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 0.09 -0.10 0.12 14 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 -0.03 0.09 0.03 15 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 0.10 0.10 0.28 16 6 0.03 -0.16 0.09 0.04 0.00 0.01 0.03 0.09 -0.03 17 1 0.01 -0.17 0.05 0.19 -0.02 0.29 -0.10 0.10 -0.28 18 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 -0.09 -0.13 0.18 19 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 -0.13 0.04 0.35 20 6 0.14 -0.02 0.21 -0.20 0.00 0.08 0.09 -0.13 -0.18 21 1 0.26 0.01 0.41 -0.13 0.04 0.16 0.13 0.04 -0.35 22 1 0.02 -0.09 0.15 0.23 0.03 -0.24 -0.14 0.10 0.23 23 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 0.14 0.10 -0.23 10 11 12 A A A Frequencies -- 620.5183 638.2675 717.2791 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3725 3.9844 36.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 2 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 3 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 4 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 5 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 6 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 7 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 8 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 9 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 10 6 -0.02 -0.03 0.13 0.03 0.29 -0.01 0.02 0.03 0.02 11 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 12 6 0.02 -0.03 -0.13 0.03 -0.29 -0.01 0.02 -0.03 0.02 13 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.00 0.01 -0.05 15 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.06 0.01 0.05 16 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.00 -0.01 -0.05 17 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.06 -0.01 0.05 18 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 19 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.59 20 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 21 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.59 22 1 0.07 0.09 -0.24 -0.07 0.07 -0.03 0.06 0.06 -0.09 23 1 -0.07 0.09 0.24 -0.07 -0.07 -0.03 0.06 -0.06 -0.09 13 14 15 A A A Frequencies -- 743.1637 792.4296 795.7008 Red. masses -- 9.8438 5.0963 3.8457 Frc consts -- 3.2032 1.8855 1.4346 IR Inten -- 0.2120 5.0710 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.04 0.00 0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 3 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 4 1 0.45 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 5 1 -0.03 0.05 -0.05 -0.01 0.15 -0.18 -0.17 0.25 -0.13 6 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 7 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.02 8 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.02 9 1 -0.03 -0.05 -0.05 0.01 0.15 0.18 -0.17 -0.25 -0.13 10 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 11 1 0.16 0.04 0.07 0.22 0.11 0.06 0.19 0.20 -0.04 12 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 13 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.19 -0.20 -0.04 14 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.15 15 1 -0.01 0.02 0.01 0.06 -0.07 0.31 -0.07 -0.03 0.05 16 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.15 17 1 -0.01 -0.02 0.01 -0.06 -0.07 -0.31 -0.07 0.03 0.05 18 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 19 1 0.02 -0.01 -0.04 -0.15 -0.03 0.05 0.16 -0.15 0.11 20 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 21 1 0.02 0.01 -0.04 0.15 -0.03 -0.05 0.16 0.15 0.11 22 1 -0.02 0.00 0.07 -0.10 -0.06 0.19 -0.08 -0.14 0.28 23 1 -0.02 0.00 0.07 0.09 -0.06 -0.19 -0.08 0.14 0.28 16 17 18 A A A Frequencies -- 828.4265 833.3696 867.3799 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9676 4.6177 6.9279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 2 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 3 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 4 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 5 1 0.01 0.08 0.00 -0.15 -0.24 -0.16 -0.01 -0.29 -0.02 6 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 7 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 8 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 9 1 0.01 -0.08 0.00 0.15 -0.24 0.16 -0.01 0.29 -0.02 10 6 0.01 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.03 -0.10 11 1 -0.01 -0.05 0.07 -0.03 0.11 -0.14 -0.19 0.02 -0.38 12 6 0.01 0.05 0.02 0.00 0.11 0.03 -0.04 -0.03 -0.10 13 1 -0.01 0.05 0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 14 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 15 1 -0.19 -0.34 -0.34 -0.02 -0.16 0.32 -0.10 -0.02 -0.04 16 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 17 1 -0.19 0.34 -0.34 0.02 -0.16 -0.32 -0.10 0.02 -0.04 18 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 19 1 -0.08 -0.01 0.01 0.14 -0.20 -0.13 -0.07 -0.01 -0.20 20 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 21 1 -0.08 0.01 0.01 -0.14 -0.20 0.13 -0.07 0.01 -0.20 22 1 -0.23 -0.29 0.22 -0.01 -0.16 -0.24 -0.09 -0.31 0.14 23 1 -0.23 0.29 0.22 0.01 -0.16 0.24 -0.09 0.31 0.14 19 20 21 A A A Frequencies -- 949.9529 959.9541 966.0046 Red. masses -- 2.3501 2.4327 1.3985 Frc consts -- 1.2495 1.3208 0.7689 IR Inten -- 15.0739 0.2147 1.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.04 0.00 0.03 0.00 -0.03 0.00 2 6 0.01 0.00 -0.12 0.02 0.01 -0.01 -0.03 0.01 0.00 3 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 0.03 0.01 0.00 4 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 5 1 -0.07 0.19 0.20 0.02 0.02 0.01 0.06 0.03 0.01 6 1 0.00 0.27 0.00 -0.04 0.00 0.02 0.00 -0.05 0.00 7 8 -0.01 -0.07 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 8 8 0.01 -0.07 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 9 1 0.07 0.19 -0.20 0.02 -0.02 0.01 -0.06 0.03 -0.01 10 6 -0.09 0.04 -0.02 0.13 -0.11 -0.05 -0.02 -0.02 0.02 11 1 -0.26 0.05 -0.02 0.41 -0.12 -0.24 -0.09 -0.01 0.06 12 6 0.09 0.04 0.02 0.13 0.11 -0.05 0.02 -0.02 -0.02 13 1 0.26 0.05 0.02 0.41 0.12 -0.24 0.09 -0.01 -0.06 14 6 -0.06 -0.01 -0.03 -0.01 0.08 0.01 -0.04 0.01 -0.01 15 1 0.03 -0.06 0.20 0.06 0.36 -0.11 0.03 0.02 0.12 16 6 0.06 -0.01 0.03 -0.01 -0.08 0.01 0.04 0.01 0.01 17 1 -0.03 -0.06 -0.20 0.06 -0.36 -0.11 -0.03 0.02 -0.12 18 6 0.08 -0.02 -0.07 -0.14 -0.04 0.06 0.09 0.00 0.07 19 1 0.32 -0.23 0.10 -0.14 -0.05 0.10 -0.20 -0.07 -0.61 20 6 -0.08 -0.02 0.07 -0.14 0.04 0.06 -0.09 0.00 -0.07 21 1 -0.32 -0.23 -0.10 -0.14 0.05 0.10 0.20 -0.07 0.61 22 1 -0.05 0.01 0.19 0.08 0.07 -0.04 -0.05 0.02 0.16 23 1 0.05 0.01 -0.19 0.08 -0.07 -0.04 0.05 0.02 -0.16 22 23 24 A A A Frequencies -- 985.3117 997.7280 1022.9881 Red. masses -- 2.5969 4.8945 4.5243 Frc consts -- 1.4855 2.8707 2.7896 IR Inten -- 35.9985 16.1497 10.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.04 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 3 6 -0.09 -0.04 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 4 1 0.00 0.12 0.00 -0.21 0.00 0.20 0.00 -0.12 0.00 5 1 -0.26 0.00 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 6 1 0.00 0.29 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 7 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 8 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 9 1 0.26 0.00 -0.06 0.34 0.06 -0.10 -0.30 -0.20 -0.07 10 6 0.04 0.08 -0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 11 1 0.19 0.07 -0.11 -0.29 0.01 -0.03 -0.11 0.25 -0.14 12 6 -0.04 0.08 0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 13 1 -0.19 0.07 0.11 -0.29 -0.01 -0.03 0.11 0.25 0.14 14 6 0.06 -0.03 -0.02 0.00 -0.01 0.00 0.01 -0.07 -0.12 15 1 -0.03 -0.06 -0.19 -0.01 -0.06 0.01 0.02 -0.14 -0.04 16 6 -0.06 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.07 0.12 17 1 0.03 -0.06 0.19 -0.01 0.06 0.01 -0.02 -0.14 0.04 18 6 -0.04 -0.02 0.12 -0.02 0.01 -0.02 -0.09 -0.09 0.05 19 1 -0.31 0.10 -0.24 0.04 -0.04 0.02 -0.07 -0.13 0.05 20 6 0.04 -0.02 -0.12 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 21 1 0.31 0.10 0.24 0.04 0.04 0.02 0.07 -0.13 -0.05 22 1 0.08 -0.06 -0.20 0.00 -0.06 -0.04 0.01 -0.10 0.08 23 1 -0.08 -0.06 0.20 0.00 0.06 -0.04 -0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1025.7142 1048.5793 1062.9844 Red. masses -- 2.4574 2.1291 3.0572 Frc consts -- 1.5233 1.3792 2.0353 IR Inten -- 8.1085 0.9660 10.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 2 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 0.16 0.05 -0.06 3 6 0.05 0.10 0.01 0.07 0.05 0.07 -0.16 0.05 0.06 4 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.11 0.00 5 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.06 0.06 6 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.07 0.00 7 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.04 -0.06 8 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.04 0.06 9 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.06 -0.06 10 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 11 1 -0.05 -0.04 0.00 0.02 -0.06 -0.54 -0.36 0.00 -0.01 12 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 13 1 -0.05 0.04 0.00 -0.02 -0.06 0.54 0.36 0.00 0.01 14 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 15 1 -0.03 0.16 -0.10 -0.02 -0.11 0.14 -0.07 -0.09 -0.29 16 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 17 1 -0.03 -0.16 -0.10 0.02 -0.11 -0.14 0.07 -0.09 0.29 18 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 19 1 -0.05 0.19 0.06 -0.11 0.19 0.04 0.09 -0.17 -0.11 20 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 21 1 -0.05 -0.19 0.06 0.11 0.19 -0.04 -0.09 -0.17 0.11 22 1 -0.01 -0.36 -0.15 -0.01 -0.12 -0.09 0.12 0.06 -0.33 23 1 -0.01 0.36 -0.15 0.01 -0.12 0.09 -0.12 0.06 0.33 28 29 30 A A A Frequencies -- 1088.8253 1113.3173 1133.8575 Red. masses -- 2.7616 2.8939 2.0066 Frc consts -- 1.9290 2.1133 1.5200 IR Inten -- 24.2447 13.1231 117.2561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.06 0.00 0.18 2 6 -0.11 0.13 -0.06 0.16 -0.04 -0.13 -0.07 -0.04 0.02 3 6 -0.11 -0.13 -0.06 -0.16 -0.04 0.13 -0.07 0.04 0.02 4 1 0.10 0.00 -0.03 0.00 0.12 0.00 -0.39 0.00 0.20 5 1 0.00 -0.18 -0.08 -0.13 -0.23 0.05 -0.03 -0.28 -0.12 6 1 -0.03 0.00 0.07 0.00 0.05 0.00 0.05 0.00 -0.23 7 8 0.04 0.01 0.00 0.07 0.04 -0.05 0.08 0.03 -0.08 8 8 0.04 -0.01 0.00 -0.07 0.04 0.05 0.08 -0.03 -0.08 9 1 0.00 0.18 -0.08 0.13 -0.23 -0.05 -0.03 0.28 -0.12 10 6 0.06 0.03 0.16 0.09 0.01 0.00 -0.02 0.01 0.01 11 1 -0.26 0.04 0.25 0.40 0.00 0.04 0.29 0.01 0.16 12 6 0.06 -0.03 0.16 -0.09 0.01 0.00 -0.02 -0.01 0.01 13 1 -0.26 -0.04 0.25 -0.40 0.00 -0.04 0.29 -0.01 0.16 14 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 15 1 0.04 0.34 -0.22 0.06 0.09 0.26 -0.01 -0.06 0.06 16 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 17 1 0.04 -0.34 -0.22 -0.06 0.09 -0.26 -0.01 0.06 0.06 18 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 19 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 20 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 21 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 22 1 0.02 0.11 0.08 -0.10 -0.12 0.26 -0.02 -0.15 -0.07 23 1 0.02 -0.11 0.08 0.10 -0.12 -0.26 -0.02 0.15 -0.07 31 32 33 A A A Frequencies -- 1149.9435 1163.0646 1186.3634 Red. masses -- 1.3234 1.0847 2.0949 Frc consts -- 1.0311 0.8645 1.7372 IR Inten -- 29.3916 8.2479 119.3825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 0.01 0.00 0.03 0.21 0.00 0.03 2 6 0.02 0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 -0.04 3 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.04 4 1 0.32 0.00 -0.13 -0.09 0.00 0.04 -0.48 0.00 0.12 5 1 -0.04 -0.23 -0.11 0.06 0.21 0.09 -0.07 -0.18 -0.09 6 1 -0.12 0.00 0.29 0.04 0.00 -0.09 0.36 0.00 -0.61 7 8 -0.02 -0.02 0.05 0.01 0.01 -0.01 -0.11 0.00 0.02 8 8 -0.02 0.02 0.05 0.01 -0.01 -0.01 -0.11 0.00 0.02 9 1 -0.04 0.23 -0.11 0.06 -0.21 0.09 -0.07 0.18 -0.09 10 6 0.01 0.02 0.03 0.01 0.02 0.02 0.02 0.01 0.02 11 1 0.24 0.02 0.03 -0.13 0.02 -0.31 -0.01 0.01 0.09 12 6 0.01 -0.02 0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 13 1 0.24 -0.02 0.03 -0.13 -0.02 -0.31 -0.01 -0.01 0.09 14 6 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.11 0.08 0.01 -0.02 -0.01 0.00 0.04 -0.04 16 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 0.11 0.08 0.01 0.02 -0.01 0.00 -0.04 -0.04 18 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 19 1 -0.21 0.40 0.14 -0.17 0.32 0.09 -0.06 0.11 0.05 20 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 21 1 -0.21 -0.40 0.14 -0.17 -0.32 0.09 -0.06 -0.11 0.05 22 1 0.00 -0.07 -0.05 -0.02 0.33 0.25 0.01 -0.04 -0.04 23 1 0.00 0.07 -0.05 -0.02 -0.33 0.25 0.01 0.04 -0.04 34 35 36 A A A Frequencies -- 1201.8501 1212.7538 1260.5037 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5726 0.0208 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 2 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.03 3 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 4 1 0.06 0.00 -0.02 0.00 0.70 0.00 0.00 -0.02 0.00 5 1 -0.06 -0.05 -0.02 0.01 0.07 0.03 -0.05 0.14 0.03 6 1 -0.04 0.00 0.05 0.00 -0.70 0.00 0.00 0.04 0.00 7 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 8 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.06 0.05 -0.02 -0.01 0.07 -0.03 0.05 0.14 -0.03 10 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 11 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 12 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 13 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 14 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 15 1 0.02 0.40 -0.34 0.00 0.00 0.01 0.04 0.40 -0.14 16 6 0.02 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 17 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 0.14 18 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 19 1 -0.14 0.22 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 20 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 21 1 -0.14 -0.22 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 22 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.40 -0.10 23 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.40 0.10 37 38 39 A A A Frequencies -- 1281.8623 1296.4190 1317.7386 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3727 0.5878 0.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 3 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 5 1 -0.20 0.29 0.16 -0.11 -0.24 -0.05 0.34 -0.26 -0.09 6 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 7 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 8 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 9 1 -0.20 -0.29 0.16 0.11 -0.24 0.05 -0.34 -0.26 0.09 10 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 11 1 -0.27 0.03 0.08 -0.04 0.02 0.52 0.33 -0.02 -0.13 12 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 13 1 -0.27 -0.03 0.08 0.04 0.02 -0.52 -0.33 -0.02 0.13 14 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 15 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 16 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 17 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 18 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 19 1 -0.08 0.15 0.07 -0.05 0.04 0.02 0.11 -0.13 -0.05 20 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 21 1 -0.08 -0.15 0.07 0.05 0.04 -0.02 -0.11 -0.13 0.05 22 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 23 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1329.5103 1338.0710 1364.3420 Red. masses -- 1.3075 1.3151 1.6684 Frc consts -- 1.3617 1.3872 1.8297 IR Inten -- 0.7091 0.0056 0.3358 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 0.01 0.00 0.00 2 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 -0.01 0.12 0.00 3 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 -0.01 -0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 5 1 -0.12 0.43 0.17 0.07 0.14 0.07 0.01 0.33 0.19 6 1 0.00 -0.12 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 7 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 8 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 9 1 0.12 0.43 -0.17 -0.07 0.14 -0.07 0.01 -0.33 0.19 10 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.08 0.06 0.01 11 1 0.34 0.00 0.03 0.13 0.00 0.36 0.46 0.05 -0.04 12 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.08 -0.06 0.01 13 1 -0.34 0.00 -0.03 -0.13 0.00 -0.36 0.46 -0.05 -0.04 14 6 0.00 -0.02 0.03 0.00 0.07 -0.05 0.01 -0.06 0.02 15 1 -0.01 0.16 -0.13 0.00 -0.18 0.17 0.01 0.20 -0.21 16 6 0.00 -0.02 -0.03 0.00 0.07 0.05 0.01 0.06 0.02 17 1 0.01 0.16 0.13 0.00 -0.18 -0.17 0.01 -0.20 -0.21 18 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 19 1 0.13 -0.22 -0.07 -0.06 0.14 0.04 0.03 -0.02 -0.03 20 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 21 1 -0.13 -0.22 0.07 0.06 0.14 -0.04 0.03 0.02 -0.03 22 1 -0.02 0.05 0.05 0.03 -0.36 -0.29 0.00 -0.11 -0.09 23 1 0.02 0.05 -0.05 -0.03 -0.36 0.29 0.00 0.11 -0.09 43 44 45 A A A Frequencies -- 1369.8155 1386.2762 1386.8746 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4955 IR Inten -- 7.8235 0.1554 1.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 -0.03 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 3 6 -0.06 0.03 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 5 1 0.57 -0.10 -0.06 0.54 0.15 0.05 0.42 0.14 0.09 6 1 0.02 0.00 -0.02 0.00 0.21 0.00 0.02 0.00 -0.04 7 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 8 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 9 1 0.57 0.10 -0.06 -0.53 0.14 -0.05 0.42 -0.14 0.09 10 6 0.03 0.02 0.02 0.07 0.00 -0.06 0.01 0.00 -0.08 11 1 -0.08 0.03 -0.22 -0.12 0.01 0.18 0.08 0.01 0.43 12 6 0.03 -0.02 0.02 -0.07 0.00 0.06 0.01 0.00 -0.09 13 1 -0.08 -0.03 -0.22 0.12 0.01 -0.18 0.08 -0.01 0.43 14 6 -0.01 -0.06 0.02 -0.01 0.00 0.02 0.00 0.06 -0.01 15 1 0.01 0.11 -0.08 -0.01 -0.09 0.09 0.01 -0.14 0.19 16 6 -0.01 0.06 0.02 0.01 0.00 -0.02 0.00 -0.06 -0.01 17 1 0.01 -0.11 -0.08 0.01 -0.08 -0.09 0.01 0.14 0.19 18 6 0.00 0.01 0.00 -0.07 0.02 0.03 -0.01 0.01 0.01 19 1 -0.01 0.03 0.00 0.08 -0.22 -0.04 -0.02 0.02 0.00 20 6 0.00 -0.01 0.00 0.07 0.02 -0.03 -0.01 -0.01 0.01 21 1 -0.01 -0.03 0.00 -0.08 -0.22 0.04 -0.02 -0.02 0.00 22 1 0.02 -0.19 -0.20 -0.02 0.10 0.08 -0.03 0.11 0.15 23 1 0.02 0.19 -0.20 0.02 0.10 -0.08 -0.03 -0.11 0.15 46 47 48 A A A Frequencies -- 1402.2031 1449.0018 1506.0267 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7688 8.2001 1.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 0.05 -0.03 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 3 6 -0.05 -0.03 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 0.01 0.00 5 1 0.31 0.18 0.07 -0.18 0.08 0.02 0.01 0.00 0.00 6 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 9 1 -0.31 0.18 -0.07 0.18 0.08 -0.02 -0.01 0.00 0.00 10 6 -0.02 0.05 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 11 1 0.06 0.05 -0.02 0.05 0.00 0.01 0.00 0.01 -0.01 12 6 0.02 0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.06 0.05 0.02 -0.05 0.00 -0.01 0.00 0.01 0.01 14 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 15 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 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 0.00 0.29 -0.27 0.32 18 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.21 0.45 0.11 -0.01 0.02 0.00 -0.01 0.02 0.00 20 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.21 0.45 -0.11 0.01 0.02 0.00 0.01 0.02 0.00 22 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 -0.24 0.28 23 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1524.1862 1575.1417 1685.8511 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5987 9.6990 IR Inten -- 6.5311 4.2179 1.1149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 4 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 5 1 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.03 0.00 6 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 13 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 14 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 15 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.03 0.01 0.06 16 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 17 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.03 -0.01 0.06 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 20 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 22 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 23 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 52 53 54 A A A Frequencies -- 2968.1787 3054.1345 3062.8980 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0252 5.8671 IR Inten -- 102.9659 88.7670 18.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.08 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.14 0.00 0.97 0.01 0.00 0.18 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.03 -0.08 0.00 -0.05 0.12 6 1 -0.19 0.00 -0.07 0.94 0.00 0.23 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 -0.03 -0.08 0.00 -0.05 -0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 -0.16 -0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 17 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 -0.16 0.19 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.39 -0.17 0.25 23 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.39 -0.17 -0.25 55 56 57 A A A Frequencies -- 3066.5448 3072.3904 3080.2213 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0201 5.9081 6.0778 IR Inten -- 1.7178 32.7485 74.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 3 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.25 0.63 0.00 -0.02 0.05 -0.01 -0.25 0.61 6 1 0.00 0.00 0.00 0.03 0.00 0.01 0.11 0.00 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.25 -0.63 0.00 0.02 0.05 -0.01 0.25 0.61 10 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 0.20 -0.01 12 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 13 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.21 -0.01 14 6 0.00 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 15 1 -0.09 0.04 0.04 0.40 -0.16 -0.19 -0.06 0.02 0.03 16 6 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 17 1 0.09 0.04 -0.04 0.40 0.16 -0.19 -0.06 -0.02 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.09 0.04 -0.06 -0.38 0.16 -0.24 0.07 -0.03 0.05 23 1 0.09 0.04 0.06 -0.38 -0.16 -0.24 0.07 0.03 0.05 58 59 60 A A A Frequencies -- 3093.4533 3097.1561 3099.4815 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1470 6.2643 IR Inten -- 74.8094 1.7192 0.1850 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 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.04 -0.10 0.00 0.08 -0.21 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.04 0.10 0.00 -0.09 -0.21 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 11 1 0.02 0.69 -0.01 0.02 0.64 -0.01 0.00 -0.02 0.00 12 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 13 1 -0.02 0.69 0.01 0.02 -0.64 -0.01 0.00 -0.02 0.00 14 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.07 0.00 0.00 15 1 -0.07 0.03 0.04 -0.10 0.04 0.05 -0.42 0.18 0.21 16 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.07 0.00 0.00 17 1 0.07 0.03 -0.04 -0.10 -0.04 0.05 0.42 0.18 -0.21 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 -0.03 0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 -0.03 -0.02 -0.03 0.03 0.01 0.00 0.00 0.00 22 1 -0.04 0.02 -0.03 0.09 -0.04 0.06 0.38 -0.17 0.26 23 1 0.04 0.02 0.03 0.09 0.04 0.06 -0.38 -0.17 -0.26 61 62 63 A A A Frequencies -- 3118.1194 3181.3010 3203.8321 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7035 6.8553 29.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.42 0.18 0.21 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 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 19 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.39 -0.26 20 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 21 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 22 1 -0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.18 -0.26 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.895931527.384301666.91934 X 0.99994 0.00000 -0.01126 Y 0.00000 1.00000 0.00013 Z 0.01126 -0.00013 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01221 1.18159 1.08268 Zero-point vibrational energy 524069.5 (Joules/Mol) 125.25561 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.35 339.93 358.61 503.22 (Kelvin) 527.81 571.10 703.39 839.81 892.79 918.32 1032.00 1069.25 1140.13 1144.83 1191.92 1199.03 1247.96 1366.77 1381.16 1389.86 1417.64 1435.51 1471.85 1475.77 1508.67 1529.40 1566.57 1601.81 1631.37 1654.51 1673.39 1706.91 1729.19 1744.88 1813.58 1844.31 1865.26 1895.93 1912.87 1925.18 1962.98 1970.86 1994.54 1995.40 2017.45 2084.79 2166.83 2192.96 2266.27 2425.56 4270.54 4394.21 4406.82 4412.07 4420.48 4431.75 4450.78 4456.11 4459.46 4486.27 4577.18 4609.59 Zero-point correction= 0.199608 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166878 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.660 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.557 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174337D-76 -76.758611 -176.743234 Total V=0 0.113312D+16 15.054276 34.663752 Vib (Bot) 0.437180D-90 -90.359339 -208.060068 Vib (Bot) 1 0.187449D+01 0.272884 0.628338 Vib (Bot) 2 0.126844D+01 0.103271 0.237791 Vib (Bot) 3 0.831340D+00 -0.080221 -0.184716 Vib (Bot) 4 0.783335D+00 -0.106053 -0.244195 Vib (Bot) 5 0.527596D+00 -0.277698 -0.639424 Vib (Bot) 6 0.497343D+00 -0.303344 -0.698475 Vib (Bot) 7 0.450036D+00 -0.346753 -0.798428 Vib (Bot) 8 0.339486D+00 -0.469178 -1.080322 Vib (Bot) 9 0.260096D+00 -0.584866 -1.346703 Vib (Bot) 10 0.235546D+00 -0.627924 -1.445848 Vib (V=0) 0.284150D+02 1.453548 3.346918 Vib (V=0) 1 0.244003D+01 0.387396 0.892011 Vib (V=0) 2 0.186343D+01 0.270314 0.622420 Vib (V=0) 3 0.147012D+01 0.167352 0.385342 Vib (V=0) 4 0.142931D+01 0.155126 0.357191 Vib (V=0) 5 0.122688D+01 0.088803 0.204476 Vib (V=0) 6 0.120523D+01 0.081070 0.186671 Vib (V=0) 7 0.117271D+01 0.069189 0.159313 Vib (V=0) 8 0.110436D+01 0.043111 0.099266 Vib (V=0) 9 0.106360D+01 0.026780 0.061664 Vib (V=0) 10 0.105270D+01 0.022306 0.051362 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540940D+06 5.733149 13.201063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234016 0.000002099 0.000215795 2 6 -0.000044045 -0.000084822 -0.000020830 3 6 -0.000041067 0.000086150 -0.000019071 4 1 0.000063706 -0.000000375 -0.000114201 5 1 -0.000021585 -0.000011803 0.000028323 6 1 0.000090274 0.000000136 -0.000030873 7 8 0.000061330 0.000088817 -0.000087890 8 8 0.000063059 -0.000091060 -0.000087034 9 1 -0.000021462 0.000011892 0.000028164 10 6 0.000071313 -0.000031470 -0.000027052 11 1 -0.000000590 -0.000014632 0.000004457 12 6 0.000075468 0.000030658 -0.000025991 13 1 -0.000001221 0.000014737 0.000004108 14 6 0.000003148 -0.000055000 0.000022333 15 1 0.000047871 0.000009161 -0.000009686 16 6 0.000002456 0.000055308 0.000022610 17 1 0.000047646 -0.000009746 -0.000010286 18 6 -0.000066783 0.000043673 0.000039262 19 1 -0.000002249 0.000009647 -0.000004406 20 6 -0.000068434 -0.000044331 0.000039413 21 1 -0.000002096 -0.000009466 -0.000004270 22 1 -0.000011533 -0.000010848 0.000018837 23 1 -0.000011191 0.000011275 0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234016 RMS 0.000058082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107453 RMS 0.000025070 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08814 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17337 0.17937 0.19544 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25446 0.26760 Eigenvalues --- 0.27026 0.29425 0.29930 0.31691 0.31837 Eigenvalues --- 0.33307 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34853 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 72.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057144 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08451 -0.00011 0.00000 -0.00044 -0.00044 2.08407 R2 2.07336 -0.00008 0.00000 -0.00037 -0.00037 2.07299 R3 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R4 2.66984 0.00009 0.00000 0.00042 0.00042 2.67026 R5 2.93767 0.00008 0.00000 0.00040 0.00040 2.93807 R6 2.69891 -0.00004 0.00000 -0.00015 -0.00015 2.69876 R7 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R8 2.93112 0.00005 0.00000 0.00022 0.00022 2.93134 R9 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R10 2.69891 -0.00004 0.00000 -0.00015 -0.00015 2.69876 R11 2.93113 0.00005 0.00000 0.00021 0.00021 2.93134 R12 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R13 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R14 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R15 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R16 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R17 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R18 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R19 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R20 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R21 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R22 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R23 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R24 2.53086 0.00001 0.00000 0.00006 0.00006 2.53091 R25 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 A1 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 A2 1.92869 -0.00002 0.00000 -0.00014 -0.00014 1.92855 A3 1.92870 -0.00002 0.00000 -0.00015 -0.00015 1.92855 A4 1.90442 -0.00001 0.00000 -0.00018 -0.00018 1.90425 A5 1.90442 -0.00001 0.00000 -0.00018 -0.00018 1.90424 A6 1.88990 0.00000 0.00000 -0.00029 -0.00029 1.88961 A7 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A8 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A9 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A10 1.87197 -0.00002 0.00000 -0.00024 -0.00024 1.87174 A11 1.98717 0.00001 0.00000 0.00046 0.00046 1.98763 A12 1.90966 0.00001 0.00000 -0.00004 -0.00004 1.90962 A13 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A14 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A15 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A16 1.87198 -0.00002 0.00000 -0.00024 -0.00024 1.87174 A17 1.90966 0.00001 0.00000 -0.00004 -0.00004 1.90962 A18 1.98715 0.00001 0.00000 0.00047 0.00047 1.98763 A19 1.90432 -0.00001 0.00000 -0.00031 -0.00031 1.90400 A20 1.90432 -0.00001 0.00000 -0.00031 -0.00031 1.90400 A21 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A22 1.89876 0.00004 0.00000 0.00035 0.00035 1.89911 A23 1.85675 0.00000 0.00000 -0.00013 -0.00013 1.85663 A24 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A25 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A26 1.88657 -0.00002 0.00000 -0.00006 -0.00006 1.88652 A27 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A28 1.89878 0.00004 0.00000 0.00033 0.00033 1.89911 A29 1.85675 0.00000 0.00000 -0.00012 -0.00012 1.85663 A30 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A31 1.96731 0.00000 0.00000 0.00004 0.00004 1.96734 A32 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A33 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A34 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A35 1.90253 0.00001 0.00000 0.00001 0.00001 1.90254 A36 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A37 1.86714 -0.00001 0.00000 -0.00032 -0.00032 1.86682 A38 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A39 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A40 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A41 1.90251 0.00001 0.00000 0.00003 0.00003 1.90254 A42 1.94417 0.00002 0.00000 0.00025 0.00025 1.94441 A43 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A44 1.86714 -0.00001 0.00000 -0.00032 -0.00032 1.86682 A45 2.12468 -0.00001 0.00000 -0.00003 -0.00003 2.12465 A46 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A47 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A48 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A49 2.12468 -0.00001 0.00000 -0.00003 -0.00003 2.12465 A50 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 D1 1.78024 -0.00004 0.00000 -0.00294 -0.00294 1.77730 D2 -2.40535 0.00002 0.00000 -0.00200 -0.00200 -2.40735 D3 -0.33445 0.00000 0.00000 -0.00248 -0.00248 -0.33693 D4 -1.78020 0.00004 0.00000 0.00290 0.00290 -1.77730 D5 2.40538 -0.00002 0.00000 0.00197 0.00197 2.40735 D6 0.33447 -0.00001 0.00000 0.00245 0.00245 0.33693 D7 -2.02365 0.00002 0.00000 0.00028 0.00028 -2.02338 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 2.13951 0.00001 0.00000 0.00044 0.00044 2.13995 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.02371 -0.00002 0.00000 -0.00034 -0.00034 2.02338 D12 -2.12000 0.00000 0.00000 0.00014 0.00014 -2.11986 D13 2.12004 0.00000 0.00000 -0.00018 -0.00018 2.11986 D14 -2.13945 -0.00001 0.00000 -0.00050 -0.00050 -2.13995 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -0.20037 0.00000 0.00000 -0.00145 -0.00145 -0.20182 D17 -2.27863 0.00000 0.00000 -0.00130 -0.00130 -2.27993 D18 1.88928 -0.00001 0.00000 -0.00137 -0.00137 1.88791 D19 -3.11003 0.00000 0.00000 -0.00008 -0.00008 -3.11011 D20 1.05360 -0.00001 0.00000 -0.00010 -0.00010 1.05350 D21 -0.97498 0.00000 0.00000 -0.00015 -0.00015 -0.97513 D22 1.12946 -0.00001 0.00000 -0.00025 -0.00025 1.12921 D23 -0.99010 -0.00002 0.00000 -0.00027 -0.00027 -0.99037 D24 -3.01868 -0.00002 0.00000 -0.00032 -0.00032 -3.01899 D25 -0.96469 0.00000 0.00000 -0.00022 -0.00022 -0.96491 D26 -3.08424 -0.00001 0.00000 -0.00024 -0.00024 -3.08449 D27 1.17036 -0.00001 0.00000 -0.00029 -0.00029 1.17007 D28 0.20030 0.00000 0.00000 0.00151 0.00151 0.20182 D29 2.27857 0.00000 0.00000 0.00136 0.00136 2.27993 D30 -1.88934 0.00001 0.00000 0.00143 0.00143 -1.88791 D31 3.11001 0.00000 0.00000 0.00010 0.00010 3.11011 D32 -1.05363 0.00001 0.00000 0.00013 0.00013 -1.05350 D33 0.97495 0.00000 0.00000 0.00017 0.00017 0.97513 D34 0.96466 0.00000 0.00000 0.00025 0.00025 0.96491 D35 3.08421 0.00001 0.00000 0.00028 0.00028 3.08448 D36 -1.17039 0.00001 0.00000 0.00032 0.00032 -1.17008 D37 -1.12948 0.00001 0.00000 0.00028 0.00028 -1.12921 D38 0.99006 0.00002 0.00000 0.00031 0.00031 0.99037 D39 3.01865 0.00002 0.00000 0.00035 0.00035 3.01899 D40 -1.07676 -0.00001 0.00000 -0.00031 -0.00031 -1.07707 D41 1.05329 0.00000 0.00000 -0.00005 -0.00005 1.05324 D42 -3.10852 0.00001 0.00000 0.00009 0.00009 -3.10843 D43 1.03389 0.00000 0.00000 -0.00023 -0.00023 1.03366 D44 -3.11925 0.00001 0.00000 0.00003 0.00003 -3.11921 D45 -0.99787 0.00001 0.00000 0.00017 0.00017 -0.99770 D46 -3.08610 -0.00002 0.00000 -0.00032 -0.00032 -3.08641 D47 -0.95605 0.00000 0.00000 -0.00005 -0.00005 -0.95610 D48 1.16533 0.00000 0.00000 0.00009 0.00009 1.16542 D49 2.12796 -0.00002 0.00000 -0.00045 -0.00045 2.12750 D50 -1.02883 -0.00003 0.00000 -0.00026 -0.00026 -1.02909 D51 0.02401 0.00000 0.00000 -0.00033 -0.00033 0.02368 D52 -3.13278 0.00000 0.00000 -0.00014 -0.00014 -3.13292 D53 -2.11848 0.00001 0.00000 -0.00014 -0.00014 -2.11862 D54 1.00792 0.00001 0.00000 0.00005 0.00005 1.00797 D55 -1.05327 0.00000 0.00000 0.00002 0.00002 -1.05325 D56 1.07679 0.00001 0.00000 0.00028 0.00028 1.07707 D57 3.10855 -0.00001 0.00000 -0.00012 -0.00012 3.10842 D58 3.11925 -0.00001 0.00000 -0.00004 -0.00004 3.11921 D59 -1.03388 0.00000 0.00000 0.00022 0.00022 -1.03366 D60 0.99788 -0.00001 0.00000 -0.00018 -0.00018 0.99769 D61 0.95607 0.00000 0.00000 0.00003 0.00003 0.95610 D62 3.08612 0.00002 0.00000 0.00029 0.00029 3.08641 D63 -1.16530 0.00000 0.00000 -0.00012 -0.00012 -1.16542 D64 1.02884 0.00002 0.00000 0.00025 0.00025 1.02909 D65 -2.12794 0.00002 0.00000 0.00044 0.00044 -2.12750 D66 3.13279 0.00000 0.00000 0.00013 0.00013 3.13292 D67 -0.02399 0.00000 0.00000 0.00031 0.00031 -0.02368 D68 -1.00792 -0.00001 0.00000 -0.00004 -0.00004 -1.00797 D69 2.11848 -0.00001 0.00000 0.00014 0.00014 2.11862 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 -2.10430 0.00000 0.00000 -0.00006 -0.00006 -2.10436 D72 2.10069 0.00001 0.00000 0.00011 0.00011 2.10081 D73 2.10425 0.00000 0.00000 0.00011 0.00011 2.10436 D74 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D75 -2.07823 0.00001 0.00000 0.00021 0.00021 -2.07802 D76 -2.10074 -0.00001 0.00000 -0.00007 -0.00007 -2.10080 D77 2.07817 -0.00001 0.00000 -0.00014 -0.00014 2.07802 D78 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -3.12603 0.00000 0.00000 -0.00019 -0.00019 -3.12623 D81 3.12603 0.00000 0.00000 0.00019 0.00019 3.12623 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? 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3,0.00001085,-0.00001884,0.00001119,-0.00001127,-0.00001829|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 11:02:33 2017.