Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 648. 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 22-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.25397 0.33333 0. C -0.72774 0.33333 0. C -1.59824 2.74146 0. C -2.77171 1.76558 0.00078 H -2.62726 -0.21336 -0.9032 H -3.40941 1.9478 -0.9015 C -0.22924 1.06524 -1.24306 H 0.89048 1.05827 -1.25645 C -0.7476 2.49725 -1.24345 H 0.10816 3.21936 -1.25811 H -1.97933 3.79572 0.00003 H -0.34666 -0.72092 0. C -0.74631 2.49772 1.24265 H 0.11008 3.21913 1.2555 H -1.36027 2.68848 2.15952 C -0.22912 1.06528 1.24298 H 0.89059 1.05733 1.25689 H -0.58044 0.52644 2.15961 O -0.67682 0.37636 -2.41354 O -1.53334 2.73902 -2.41352 C -2.74359 1.64334 -2.69266 H -3.1325 1.65077 -3.68946 H -3.44474 1.53756 -1.89135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 2.4402 estimate D2E/DX2 ! ! R23 R(20,21) 1.6562 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 96.2346 estimate D2E/DX2 ! ! A44 A(9,20,21) 115.3132 estimate D2E/DX2 ! ! A45 A(19,21,20) 72.861 estimate D2E/DX2 ! ! A46 A(19,21,22) 114.7087 estimate D2E/DX2 ! ! A47 A(19,21,23) 114.7087 estimate D2E/DX2 ! ! A48 A(20,21,22) 114.7087 estimate D2E/DX2 ! ! A49 A(20,21,23) 114.7087 estimate D2E/DX2 ! ! A50 A(22,21,23) 117.3982 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 91.7919 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -149.3949 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -29.1966 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -68.9146 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 52.0702 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 172.2705 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 46.5453 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 156.3989 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -63.3082 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -52.927 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -162.7806 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 56.9265 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 -2.253968 0.333333 0.000000 2 6 0 -0.727735 0.333333 0.000000 3 6 0 -1.598241 2.741464 0.000000 4 6 0 -2.771706 1.765575 0.000781 5 1 0 -2.627260 -0.213364 -0.903203 6 1 0 -3.409413 1.947797 -0.901503 7 6 0 -0.229238 1.065238 -1.243064 8 1 0 0.890482 1.058268 -1.256450 9 6 0 -0.747602 2.497251 -1.243446 10 1 0 0.108156 3.219364 -1.258114 11 1 0 -1.979329 3.795719 0.000032 12 1 0 -0.346659 -0.720918 0.000002 13 6 0 -0.746310 2.497720 1.242648 14 1 0 0.110083 3.219133 1.255504 15 1 0 -1.360272 2.688480 2.159518 16 6 0 -0.229119 1.065278 1.242975 17 1 0 0.890591 1.057327 1.256890 18 1 0 -0.580442 0.526440 2.159612 19 8 0 -0.676821 0.376360 -2.413541 20 8 0 -1.533340 2.739019 -2.413517 21 6 0 -2.743590 1.643340 -2.692664 22 1 0 -3.132495 1.650775 -3.689457 23 1 0 -3.444737 1.537562 -1.891350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 C 2.915105 2.495815 1.526232 2.486051 3.316069 10 H 3.935944 3.257413 2.173253 3.462936 4.403644 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 O 2.883474 2.414461 3.502558 3.485314 2.536357 20 O 3.483058 3.501626 2.414390 2.882703 3.492030 21 C 3.034186 3.609740 3.125402 2.696363 2.581289 22 H 4.014917 4.596805 4.141936 3.709610 3.390204 23 H 2.538760 3.522708 2.904502 2.021168 2.170355 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 C 2.739354 1.522945 2.180404 0.000000 10 H 3.757306 2.180440 2.298341 1.119814 0.000000 11 H 2.504540 3.473274 4.160313 2.179314 2.504538 12 H 4.161155 2.179301 2.504934 3.473259 4.161194 13 C 3.462935 2.915156 3.316112 2.486094 2.739469 14 H 4.319239 3.316209 3.404155 2.738884 2.513619 15 H 3.757318 3.935952 4.403671 3.462961 3.757436 16 C 3.935975 2.486039 2.738737 2.915761 3.318025 17 H 4.893019 2.739316 2.513340 3.317942 3.407617 18 H 4.403834 3.462925 3.757118 3.936095 4.405322 19 O 3.496103 1.430000 2.064049 2.423286 3.167629 20 O 2.536113 2.423258 3.168381 1.430000 2.064024 21 C 1.935012 2.959308 3.951138 2.610241 3.560089 22 H 2.817374 3.841431 4.738663 3.519546 4.344389 23 H 1.072072 3.314030 4.407600 2.935187 3.981519 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.383364 2.671743 4.227614 4.707703 5.169707 20 O 2.672216 4.382287 3.747690 4.048834 4.576587 21 C 3.530926 4.311083 4.495083 5.120019 5.152626 22 H 4.420736 5.195952 5.544083 6.117736 6.199041 23 H 3.289988 4.275047 4.245628 5.036578 4.698845 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.747686 4.048772 4.576630 0.000000 20 O 4.227568 4.709077 5.168851 2.513122 0.000000 21 C 4.705950 5.399042 5.428743 2.440222 1.656242 22 H 5.753371 6.403417 6.479870 3.046708 2.317239 23 H 4.515224 5.379322 5.063284 3.046708 2.317239 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.828524 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390409 0.466936 1.611165 2 6 0 -0.889541 1.182543 0.358903 3 6 0 -0.520322 -1.300478 -0.146231 4 6 0 -0.171552 -1.010000 1.310945 5 1 0 0.565428 0.938530 1.954638 6 1 0 0.895478 -1.290604 1.502517 7 6 0 0.147025 1.027308 -0.750523 8 1 0 -0.206767 1.560920 -1.669267 9 6 0 0.367177 -0.449498 -1.050423 10 1 0 0.126514 -0.667585 -2.122105 11 1 0 -0.358716 -2.387521 -0.367374 12 1 0 -1.051176 2.269569 0.580062 13 6 0 -1.980997 -0.932590 -0.392116 14 1 0 -2.247884 -1.155127 -1.456663 15 1 0 -2.639369 -1.563058 0.258303 16 6 0 -2.200729 0.544046 -0.091052 17 1 0 -2.580333 1.073192 -1.002047 18 1 0 -2.970384 0.665395 0.713251 19 8 0 1.374570 1.638532 -0.345013 20 8 0 1.737595 -0.798756 -0.838592 21 6 0 2.358543 -0.367896 0.635152 22 1 0 3.427322 -0.362873 0.686015 23 1 0 1.827402 -0.761278 1.476603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8607973 1.1852686 1.0723795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.5835684540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.41D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.281738159 A.U. after 21 cycles NFock= 21 Conv=0.86D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19500 -19.12950 -10.31738 -10.25242 -10.23220 Alpha occ. eigenvalues -- -10.20736 -10.20669 -10.20357 -10.19008 -10.18964 Alpha occ. eigenvalues -- -10.18493 -1.02215 -0.93650 -0.85551 -0.76221 Alpha occ. eigenvalues -- -0.75216 -0.73083 -0.68764 -0.60626 -0.59410 Alpha occ. eigenvalues -- -0.57860 -0.53895 -0.50769 -0.48573 -0.46746 Alpha occ. eigenvalues -- -0.45456 -0.43484 -0.41765 -0.39953 -0.38854 Alpha occ. eigenvalues -- -0.37729 -0.37274 -0.36797 -0.34879 -0.33024 Alpha occ. eigenvalues -- -0.30520 -0.29749 -0.29339 -0.24998 -0.23651 Alpha occ. eigenvalues -- -0.22065 Alpha virt. eigenvalues -- -0.12857 -0.06930 0.00536 0.06978 0.08934 Alpha virt. eigenvalues -- 0.10025 0.13074 0.13515 0.13769 0.15101 Alpha virt. eigenvalues -- 0.16221 0.17029 0.18774 0.18874 0.19594 Alpha virt. eigenvalues -- 0.21553 0.21777 0.22717 0.24256 0.24821 Alpha virt. eigenvalues -- 0.26280 0.28207 0.32301 0.35333 0.36386 Alpha virt. eigenvalues -- 0.39583 0.49651 0.50735 0.52552 0.53941 Alpha virt. eigenvalues -- 0.54321 0.55489 0.56882 0.57265 0.58036 Alpha virt. eigenvalues -- 0.61256 0.62273 0.63540 0.63900 0.64447 Alpha virt. eigenvalues -- 0.65691 0.66436 0.68055 0.70244 0.72426 Alpha virt. eigenvalues -- 0.75207 0.77378 0.79021 0.79292 0.82479 Alpha virt. eigenvalues -- 0.83134 0.83370 0.84257 0.85150 0.85579 Alpha virt. eigenvalues -- 0.87362 0.88969 0.90675 0.91078 0.93103 Alpha virt. eigenvalues -- 0.93908 0.94864 0.95571 0.98928 1.00170 Alpha virt. eigenvalues -- 1.02294 1.05695 1.08232 1.12667 1.14720 Alpha virt. eigenvalues -- 1.18259 1.22189 1.24093 1.28689 1.29074 Alpha virt. eigenvalues -- 1.40061 1.40480 1.43398 1.50817 1.52302 Alpha virt. eigenvalues -- 1.53584 1.55382 1.60137 1.65665 1.66092 Alpha virt. eigenvalues -- 1.68158 1.70506 1.73802 1.75288 1.76155 Alpha virt. eigenvalues -- 1.76894 1.79230 1.82316 1.85836 1.86856 Alpha virt. eigenvalues -- 1.88346 1.90397 1.91910 1.94770 1.97320 Alpha virt. eigenvalues -- 1.98177 1.98545 1.98754 2.01525 2.03164 Alpha virt. eigenvalues -- 2.05271 2.08826 2.09819 2.10401 2.16167 Alpha virt. eigenvalues -- 2.17966 2.19775 2.22700 2.24571 2.27527 Alpha virt. eigenvalues -- 2.31032 2.34232 2.35200 2.37587 2.42837 Alpha virt. eigenvalues -- 2.43196 2.44729 2.45922 2.46473 2.53880 Alpha virt. eigenvalues -- 2.60592 2.66946 2.69671 2.70939 2.71904 Alpha virt. eigenvalues -- 2.73403 2.75628 2.78586 2.85221 2.89605 Alpha virt. eigenvalues -- 2.90992 3.11313 3.75599 4.11959 4.16427 Alpha virt. eigenvalues -- 4.17086 4.27737 4.37416 4.43551 4.55578 Alpha virt. eigenvalues -- 4.58092 4.76178 5.01836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185350 0.365290 -0.051184 0.524447 0.347665 -0.075863 2 C 0.365290 5.136493 0.016007 -0.045771 -0.052010 0.008208 3 C -0.051184 0.016007 5.039020 0.361161 0.005209 -0.052924 4 C 0.524447 -0.045771 0.361161 5.241547 -0.042137 0.343437 5 H 0.347665 -0.052010 0.005209 -0.042137 0.578113 -0.011788 6 H -0.075863 0.008208 -0.052924 0.343437 -0.011788 0.765299 7 C -0.023877 0.306261 -0.050543 -0.038399 -0.002335 0.001715 8 H 0.005892 -0.066036 0.003048 0.000881 0.000034 0.000017 9 C -0.035619 -0.053279 0.350473 -0.030577 0.000753 -0.002052 10 H 0.000988 0.004885 -0.048463 0.005489 0.000025 -0.000349 11 H 0.006291 -0.000190 0.368628 -0.045181 -0.000196 -0.005971 12 H -0.041186 0.366430 -0.000036 0.006053 -0.003407 -0.000312 13 C -0.019251 -0.053110 0.341286 -0.037820 0.000245 0.005314 14 H -0.000080 0.002221 -0.039319 0.005579 0.000016 -0.000202 15 H 0.001691 0.001781 -0.025954 -0.003379 -0.000005 0.000177 16 C -0.035899 0.307265 -0.051601 -0.022093 0.005573 0.000274 17 H 0.005850 -0.040857 0.002204 -0.000002 -0.000190 0.000028 18 H -0.004033 -0.024270 0.001954 0.001805 0.000125 -0.000003 19 O -0.010286 -0.055735 -0.000169 -0.002000 0.014473 0.000159 20 O -0.001846 0.001651 -0.040064 -0.012210 -0.000276 0.015831 21 C -0.002304 -0.006449 -0.005175 -0.036355 0.008740 -0.062283 22 H 0.000935 -0.000032 -0.000153 0.002824 -0.000056 0.004193 23 H 0.004799 0.000471 0.000254 -0.017593 -0.000894 -0.036175 7 8 9 10 11 12 1 C -0.023877 0.005892 -0.035619 0.000988 0.006291 -0.041186 2 C 0.306261 -0.066036 -0.053279 0.004885 -0.000190 0.366430 3 C -0.050543 0.003048 0.350473 -0.048463 0.368628 -0.000036 4 C -0.038399 0.000881 -0.030577 0.005489 -0.045181 0.006053 5 H -0.002335 0.000034 0.000753 0.000025 -0.000196 -0.003407 6 H 0.001715 0.000017 -0.002052 -0.000349 -0.005971 -0.000312 7 C 4.982211 0.362160 0.226298 -0.036761 0.005426 -0.041408 8 H 0.362160 0.625375 -0.044109 -0.006309 -0.000153 -0.003450 9 C 0.226298 -0.044109 5.027989 0.365741 -0.047751 0.006029 10 H -0.036761 -0.006309 0.365741 0.585385 -0.003860 -0.000173 11 H 0.005426 -0.000153 -0.047751 -0.003860 0.625724 0.000016 12 H -0.041408 -0.003450 0.006029 -0.000173 0.000016 0.615694 13 C -0.010300 0.000467 -0.038319 -0.001386 -0.033550 0.005914 14 H 0.001156 -0.000364 -0.004683 0.005584 -0.003767 -0.000181 15 H 0.000212 0.000003 0.004415 -0.000154 -0.003988 -0.000190 16 C -0.028024 0.000297 -0.009983 -0.000396 0.005806 -0.036111 17 H -0.003883 0.006515 0.001078 -0.000302 -0.000188 -0.003893 18 H 0.004107 -0.000184 0.000200 0.000009 -0.000187 -0.003721 19 O 0.251482 -0.031590 -0.043746 0.001734 -0.000058 0.001592 20 O -0.038493 0.000727 0.225236 -0.033386 0.000368 -0.000061 21 C -0.008164 0.002368 -0.040395 0.004735 0.000388 -0.000305 22 H 0.000379 0.000007 0.001486 -0.000064 0.000026 0.000003 23 H -0.001402 -0.000102 0.001568 -0.000362 0.000662 0.000086 13 14 15 16 17 18 1 C -0.019251 -0.000080 0.001691 -0.035899 0.005850 -0.004033 2 C -0.053110 0.002221 0.001781 0.307265 -0.040857 -0.024270 3 C 0.341286 -0.039319 -0.025954 -0.051601 0.002204 0.001954 4 C -0.037820 0.005579 -0.003379 -0.022093 -0.000002 0.001805 5 H 0.000245 0.000016 -0.000005 0.005573 -0.000190 0.000125 6 H 0.005314 -0.000202 0.000177 0.000274 0.000028 -0.000003 7 C -0.010300 0.001156 0.000212 -0.028024 -0.003883 0.004107 8 H 0.000467 -0.000364 0.000003 0.000297 0.006515 -0.000184 9 C -0.038319 -0.004683 0.004415 -0.009983 0.001078 0.000200 10 H -0.001386 0.005584 -0.000154 -0.000396 -0.000302 0.000009 11 H -0.033550 -0.003767 -0.003988 0.005806 -0.000188 -0.000187 12 H 0.005914 -0.000181 -0.000190 -0.036111 -0.003893 -0.003721 13 C 5.105711 0.364485 0.364631 0.342850 -0.036573 -0.033687 14 H 0.364485 0.616537 -0.031686 -0.035958 -0.012349 0.004476 15 H 0.364631 -0.031686 0.584581 -0.032410 0.004442 -0.010797 16 C 0.342850 -0.035958 -0.032410 5.133007 0.365223 0.362558 17 H -0.036573 -0.012349 0.004442 0.365223 0.618432 -0.032563 18 H -0.033687 0.004476 -0.010797 0.362558 -0.032563 0.591225 19 O 0.000258 0.000000 0.000002 0.003884 0.000056 -0.000077 20 O 0.003360 0.000041 -0.000071 0.000181 0.000001 0.000002 21 C 0.000098 0.000012 -0.000011 0.000143 0.000001 -0.000003 22 H 0.000007 0.000000 0.000000 0.000001 0.000000 0.000000 23 H -0.000459 -0.000006 0.000023 -0.000120 -0.000002 0.000005 19 20 21 22 23 1 C -0.010286 -0.001846 -0.002304 0.000935 0.004799 2 C -0.055735 0.001651 -0.006449 -0.000032 0.000471 3 C -0.000169 -0.040064 -0.005175 -0.000153 0.000254 4 C -0.002000 -0.012210 -0.036355 0.002824 -0.017593 5 H 0.014473 -0.000276 0.008740 -0.000056 -0.000894 6 H 0.000159 0.015831 -0.062283 0.004193 -0.036175 7 C 0.251482 -0.038493 -0.008164 0.000379 -0.001402 8 H -0.031590 0.000727 0.002368 0.000007 -0.000102 9 C -0.043746 0.225236 -0.040395 0.001486 0.001568 10 H 0.001734 -0.033386 0.004735 -0.000064 -0.000362 11 H -0.000058 0.000368 0.000388 0.000026 0.000662 12 H 0.001592 -0.000061 -0.000305 0.000003 0.000086 13 C 0.000258 0.003360 0.000098 0.000007 -0.000459 14 H 0.000000 0.000041 0.000012 0.000000 -0.000006 15 H 0.000002 -0.000071 -0.000011 0.000000 0.000023 16 C 0.003884 0.000181 0.000143 0.000001 -0.000120 17 H 0.000056 0.000001 0.000001 0.000000 -0.000002 18 H -0.000077 0.000002 -0.000003 0.000000 0.000005 19 O 8.266412 -0.035737 0.115705 -0.001953 -0.004924 20 O -0.035737 8.164363 0.248202 -0.016454 -0.036748 21 C 0.115705 0.248202 5.164341 0.345201 0.306090 22 H -0.001953 -0.016454 0.345201 0.505144 -0.045855 23 H -0.004924 -0.036748 0.306090 -0.045855 0.639814 Mulliken charges: 1 1 C -0.147770 2 C -0.119226 3 C -0.123659 4 C -0.159704 5 H 0.152322 6 H 0.103270 7 C 0.142183 8 H 0.144504 9 C 0.139247 10 H 0.157389 11 H 0.131705 12 H 0.132615 13 C -0.270170 14 H 0.128488 15 H 0.146686 16 C -0.274466 17 H 0.126972 18 H 0.143060 19 O -0.469482 20 O -0.444616 21 C -0.034581 22 H 0.204362 23 H 0.190869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004553 2 C 0.013390 3 C 0.008046 4 C -0.056435 7 C 0.286688 9 C 0.296636 13 C 0.005004 16 C -0.004434 19 O -0.469482 20 O -0.444616 21 C 0.360650 Electronic spatial extent (au): = 1346.2612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3312 Y= -1.9131 Z= 0.4019 Tot= 1.9827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5083 YY= -70.0100 ZZ= -65.0120 XY= -5.1497 XZ= 8.0821 YZ= -0.5510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3351 YY= -4.1665 ZZ= 0.8314 XY= -5.1497 XZ= 8.0821 YZ= -0.5510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9947 YYY= -1.5631 ZZZ= -17.7786 XYY= -4.9988 XXY= -8.3258 XXZ= 14.9598 XZZ= 8.1341 YZZ= 2.9441 YYZ= -2.8595 XYZ= -2.6453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.5185 YYYY= -494.8960 ZZZZ= -397.2664 XXXY= -16.0389 XXXZ= 31.1677 YYYX= -12.2427 YYYZ= 3.0591 ZZZX= 11.8482 ZZZY= 3.0865 XXYY= -246.3349 XXZZ= -212.3276 YYZZ= -147.4655 XXYZ= -7.0901 YYXZ= 4.4929 ZZXY= -1.8949 N-N= 6.635835684540D+02 E-N=-2.491366979641D+03 KE= 4.951281601470D+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 -0.018425538 0.109111142 -0.054749672 2 6 -0.005933498 -0.033437161 0.039442700 3 6 -0.024721216 0.023683458 0.034946352 4 6 0.056560215 -0.094158541 -0.029406938 5 1 -0.009868447 -0.008771227 0.032083274 6 1 -0.014663590 0.012692586 0.083155106 7 6 -0.010541211 -0.042156589 -0.044697875 8 1 -0.009716172 0.001988973 -0.001913255 9 6 -0.014229292 0.017626535 -0.011709149 10 1 -0.015579428 -0.004949760 -0.006341645 11 1 0.007720526 -0.012205619 -0.002282833 12 1 -0.002452566 0.014962847 -0.002744421 13 6 0.005851219 0.022966502 0.019107804 14 1 -0.011165824 -0.006490320 0.001753190 15 1 0.008820433 0.000703437 -0.013178626 16 6 0.017839481 -0.016051296 0.019369783 17 1 -0.012701156 -0.001863505 0.001599632 18 1 0.007501724 0.005829283 -0.012232518 19 8 -0.018593310 0.018217354 0.018463383 20 8 -0.074454529 -0.039478814 -0.024866548 21 6 0.124399198 0.045900554 -0.000474579 22 1 0.012146933 0.005088389 -0.017695478 23 1 0.002206048 -0.019208226 -0.027627685 ------------------------------------------------------------------- Cartesian Forces: Max 0.124399198 RMS 0.033582620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085140034 RMS 0.024483228 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 --- 0.00497 0.00788 0.00851 0.01681 0.02085 Eigenvalues --- 0.02186 0.02984 0.03138 0.03358 0.03810 Eigenvalues --- 0.04238 0.04531 0.04675 0.04841 0.05014 Eigenvalues --- 0.05087 0.05252 0.05320 0.05620 0.05925 Eigenvalues --- 0.06240 0.06761 0.07033 0.07714 0.07900 Eigenvalues --- 0.07901 0.08172 0.08289 0.08486 0.08985 Eigenvalues --- 0.09529 0.10202 0.11095 0.11379 0.12067 Eigenvalues --- 0.12655 0.16552 0.18424 0.19665 0.20623 Eigenvalues --- 0.25232 0.26024 0.26291 0.27499 0.28012 Eigenvalues --- 0.29327 0.29774 0.29836 0.29928 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.37180 Eigenvalues --- 0.37230 0.37230 0.40419 RFO step: Lambda=-2.50624389D-01 EMin= 4.97302045D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.13219638 RMS(Int)= 0.00533750 Iteration 2 RMS(Cart)= 0.00767901 RMS(Int)= 0.00044376 Iteration 3 RMS(Cart)= 0.00002455 RMS(Int)= 0.00044348 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00364 0.00000 0.00230 0.00241 2.88657 R2 2.87795 -0.07024 0.00000 -0.07412 -0.07412 2.80383 R3 2.11616 -0.01831 0.00000 -0.01729 -0.01729 2.09887 R4 2.88417 0.03670 0.00000 0.03481 0.03505 2.91921 R5 2.11840 -0.01491 0.00000 -0.01411 -0.01411 2.10430 R6 2.88414 0.00394 0.00000 0.00432 0.00430 2.88844 R7 2.88416 -0.00322 0.00000 -0.00598 -0.00610 2.87806 R8 2.88416 0.06016 0.00000 0.06167 0.06163 2.94579 R9 2.11842 -0.01410 0.00000 -0.01335 -0.01335 2.10507 R10 2.88415 0.00318 0.00000 0.00472 0.00455 2.88870 R11 2.11615 -0.05659 0.00000 -0.05343 -0.05343 2.06271 R12 2.11616 -0.00971 0.00000 -0.00917 -0.00917 2.10699 R13 2.87795 0.04694 0.00000 0.04552 0.04630 2.92425 R14 2.70231 -0.01417 0.00000 -0.01164 -0.01149 2.69082 R15 2.11614 -0.01501 0.00000 -0.01418 -0.01418 2.10196 R16 2.70231 0.04330 0.00000 0.03354 0.03368 2.73599 R17 2.11617 -0.01270 0.00000 -0.01199 -0.01199 2.10417 R18 2.11615 -0.01551 0.00000 -0.01464 -0.01464 2.10150 R19 2.87796 -0.00558 0.00000 -0.00233 -0.00263 2.87533 R20 2.11616 -0.01267 0.00000 -0.01196 -0.01196 2.10420 R21 2.11615 -0.01517 0.00000 -0.01433 -0.01433 2.10183 R22 4.61135 -0.05869 0.00000 -0.10045 -0.10099 4.51036 R23 3.12984 -0.08514 0.00000 -0.10234 -0.10227 3.02757 R24 2.02201 0.01211 0.00000 0.01039 0.01039 2.03240 R25 2.02201 -0.02024 0.00000 -0.01738 -0.01738 2.00463 A1 1.91767 0.01440 0.00000 0.01696 0.01657 1.93424 A2 1.91065 0.02090 0.00000 0.03843 0.03801 1.94866 A3 1.92433 -0.00050 0.00000 0.00653 0.00510 1.92942 A4 1.90352 0.02948 0.00000 0.04041 0.04026 1.94378 A5 1.91765 0.01111 0.00000 0.01599 0.01561 1.93326 A6 1.90361 -0.02123 0.00000 -0.02283 -0.02244 1.88117 A7 1.91767 -0.01124 0.00000 -0.01004 -0.01044 1.90723 A8 1.90352 -0.00465 0.00000 -0.01436 -0.01440 1.88912 A9 1.91767 -0.00342 0.00000 -0.00912 -0.00932 1.90835 A10 1.90353 0.03174 0.00000 0.04770 0.04692 1.95045 A11 1.91767 0.00421 0.00000 0.00553 0.00481 1.92248 A12 1.90355 -0.02297 0.00000 -0.02975 -0.02908 1.87446 A13 1.91768 -0.00324 0.00000 0.00105 0.00085 1.91854 A14 1.90358 -0.00628 0.00000 -0.01485 -0.01459 1.88899 A15 1.91763 -0.00343 0.00000 -0.00964 -0.00990 1.90773 A16 1.91766 0.01025 0.00000 0.00918 0.00869 1.92635 A17 1.92433 0.00326 0.00000 0.01333 0.01265 1.93698 A18 1.91069 0.01218 0.00000 0.02290 0.02253 1.93323 A19 1.91064 -0.02439 0.00000 -0.03398 -0.03331 1.87733 A20 1.91766 -0.01328 0.00000 -0.01249 -0.01296 1.90470 A21 1.91071 0.06126 0.00000 0.07847 0.07930 1.99001 A22 1.92430 0.02533 0.00000 0.02653 0.02599 1.95029 A23 1.87568 -0.02988 0.00000 -0.04550 -0.04484 1.83084 A24 1.92435 -0.01888 0.00000 -0.01313 -0.01392 1.91043 A25 1.91767 -0.01737 0.00000 -0.01802 -0.01803 1.89964 A26 1.91071 -0.02843 0.00000 -0.04375 -0.04286 1.86786 A27 1.91063 0.07851 0.00000 0.11377 0.11447 2.02510 A28 1.92436 0.02510 0.00000 0.02753 0.02612 1.95048 A29 1.92431 -0.03418 0.00000 -0.03951 -0.04015 1.88417 A30 1.87566 -0.02306 0.00000 -0.03950 -0.03848 1.83718 A31 1.91065 0.00192 0.00000 0.00381 0.00386 1.91451 A32 1.91069 -0.00304 0.00000 -0.00545 -0.00533 1.90536 A33 1.91766 -0.00015 0.00000 -0.00040 -0.00077 1.91688 A34 1.87565 -0.00150 0.00000 -0.00262 -0.00265 1.87299 A35 1.92434 0.00766 0.00000 0.00887 0.00896 1.93330 A36 1.92436 -0.00493 0.00000 -0.00428 -0.00420 1.92016 A37 1.91767 0.00013 0.00000 -0.00151 -0.00170 1.91597 A38 1.91068 -0.00244 0.00000 -0.00231 -0.00222 1.90847 A39 1.91069 0.00192 0.00000 0.00254 0.00256 1.91324 A40 1.92436 0.00722 0.00000 0.00731 0.00735 1.93171 A41 1.92433 -0.00538 0.00000 -0.00328 -0.00320 1.92114 A42 1.87561 -0.00148 0.00000 -0.00278 -0.00280 1.87280 A43 1.67961 0.05114 0.00000 0.06024 0.05877 1.73838 A44 2.01260 0.06300 0.00000 0.08085 0.08006 2.09265 A45 1.27167 -0.00006 0.00000 0.01233 0.01136 1.28302 A46 2.00204 -0.00147 0.00000 -0.00551 -0.00475 1.99730 A47 2.00204 -0.00910 0.00000 -0.01638 -0.01703 1.98501 A48 2.00204 0.00303 0.00000 -0.00039 0.00004 2.00208 A49 2.00204 0.00703 0.00000 0.01377 0.01371 2.01576 A50 2.04898 0.00036 0.00000 0.00009 -0.00015 2.04884 D1 -1.03920 -0.00434 0.00000 -0.00609 -0.00540 -1.04460 D2 3.14105 -0.01573 0.00000 -0.02875 -0.02894 3.11211 D3 1.03806 -0.00512 0.00000 -0.01314 -0.01297 1.02509 D4 1.07643 0.01746 0.00000 0.03720 0.03811 1.11455 D5 -1.02650 0.00607 0.00000 0.01454 0.01457 -1.01193 D6 -3.12949 0.01667 0.00000 0.03014 0.03054 -3.09895 D7 0.00091 0.01499 0.00000 0.03119 0.03138 0.03229 D8 2.10837 0.03882 0.00000 0.07412 0.07403 2.18240 D9 -2.10650 -0.01996 0.00000 -0.03170 -0.03136 -2.13785 D10 0.00096 0.00388 0.00000 0.01122 0.01130 0.01226 D11 -3.12947 -0.02294 0.00000 -0.04122 -0.04099 3.11273 D12 1.03812 -0.03034 0.00000 -0.04450 -0.04430 0.99382 D13 -1.07758 -0.03761 0.00000 -0.07034 -0.07058 -1.14816 D14 -1.02655 0.00217 0.00000 -0.00258 -0.00240 -1.02895 D15 3.14104 -0.00524 0.00000 -0.00586 -0.00572 3.13532 D16 1.02534 -0.01250 0.00000 -0.03170 -0.03200 0.99334 D17 1.07640 -0.01183 0.00000 -0.02888 -0.02859 1.04781 D18 -1.03920 -0.01923 0.00000 -0.03216 -0.03190 -1.07110 D19 3.12829 -0.02649 0.00000 -0.05800 -0.05819 3.07011 D20 -1.03907 0.00194 0.00000 0.00022 0.00016 -1.03891 D21 3.12841 -0.00551 0.00000 -0.00641 -0.00644 3.12198 D22 1.07660 -0.00341 0.00000 -0.00318 -0.00324 1.07336 D23 1.03819 0.02242 0.00000 0.02728 0.02728 1.06547 D24 -1.07751 0.01496 0.00000 0.02065 0.02068 -1.05683 D25 -3.12932 0.01706 0.00000 0.02388 0.02387 -3.10545 D26 3.14114 0.00363 0.00000 0.00041 0.00038 3.14153 D27 1.02544 -0.00383 0.00000 -0.00622 -0.00622 1.01923 D28 -1.02637 -0.00173 0.00000 -0.00299 -0.00302 -1.02939 D29 1.03811 -0.02000 0.00000 -0.03960 -0.04046 0.99766 D30 -1.07755 -0.03827 0.00000 -0.07649 -0.07709 -1.15464 D31 3.14108 -0.00162 0.00000 -0.00520 -0.00547 3.13560 D32 1.02541 -0.01989 0.00000 -0.04209 -0.04211 0.98331 D33 -1.03919 -0.01755 0.00000 -0.03217 -0.03235 -1.07154 D34 3.12833 -0.03583 0.00000 -0.06906 -0.06898 3.05935 D35 -1.03920 0.01926 0.00000 0.02380 0.02359 -1.01561 D36 3.12827 0.01730 0.00000 0.02902 0.02866 -3.12625 D37 1.07641 0.01599 0.00000 0.03598 0.03636 1.11277 D38 3.14103 -0.00369 0.00000 -0.01335 -0.01366 3.12737 D39 1.02531 -0.00565 0.00000 -0.00813 -0.00858 1.01673 D40 -1.02654 -0.00696 0.00000 -0.00117 -0.00089 -1.02743 D41 1.03808 0.00642 0.00000 0.00709 0.00684 1.04492 D42 -1.07764 0.00446 0.00000 0.01231 0.01191 -1.06572 D43 -3.12949 0.00315 0.00000 0.01927 0.01961 -3.10988 D44 -3.12936 0.00982 0.00000 0.01516 0.01493 -3.11443 D45 -1.07751 0.00736 0.00000 0.01104 0.01085 -1.06666 D46 1.03819 -0.00078 0.00000 0.00201 0.00182 1.04001 D47 1.07656 -0.01141 0.00000 -0.01638 -0.01624 1.06032 D48 3.12840 -0.01388 0.00000 -0.02051 -0.02031 3.10808 D49 -1.03909 -0.02202 0.00000 -0.02953 -0.02934 -1.06843 D50 -1.02642 -0.00142 0.00000 -0.00250 -0.00251 -1.02894 D51 1.02542 -0.00389 0.00000 -0.00663 -0.00659 1.01883 D52 3.14112 -0.01202 0.00000 -0.01565 -0.01562 3.12550 D53 0.00090 0.00862 0.00000 0.01675 0.01664 0.01754 D54 2.10841 -0.02185 0.00000 -0.03164 -0.03173 2.07668 D55 -2.10647 -0.05593 0.00000 -0.08779 -0.08779 -2.19426 D56 -2.10647 0.03129 0.00000 0.05006 0.05003 -2.05644 D57 0.00104 0.00081 0.00000 0.00167 0.00166 0.00270 D58 2.06934 -0.03326 0.00000 -0.05448 -0.05439 2.01495 D59 2.10839 0.06414 0.00000 0.09787 0.09806 2.20646 D60 -2.06728 0.03367 0.00000 0.04948 0.04970 -2.01758 D61 0.00102 -0.00040 0.00000 -0.00668 -0.00636 -0.00534 D62 1.60207 0.04269 0.00000 0.07714 0.07749 1.67956 D63 -2.60743 0.03020 0.00000 0.05370 0.05309 -2.55435 D64 -0.50958 0.03175 0.00000 0.05051 0.05028 -0.45929 D65 -1.20279 -0.02979 0.00000 -0.07062 -0.06975 -1.27254 D66 0.90880 -0.02253 0.00000 -0.04491 -0.04478 0.86402 D67 3.00669 -0.02594 0.00000 -0.05849 -0.05718 2.94951 D68 0.00078 0.00546 0.00000 0.00941 0.00935 0.01013 D69 2.10825 0.00712 0.00000 0.01025 0.01020 2.11845 D70 -2.10668 0.00643 0.00000 0.00933 0.00930 -2.09738 D71 -2.10662 -0.00174 0.00000 -0.00075 -0.00076 -2.10738 D72 0.00085 -0.00007 0.00000 0.00009 0.00009 0.00094 D73 2.06910 -0.00076 0.00000 -0.00083 -0.00081 2.06830 D74 2.10826 -0.00158 0.00000 -0.00037 -0.00042 2.10784 D75 -2.06745 0.00009 0.00000 0.00047 0.00043 -2.06702 D76 0.00080 -0.00060 0.00000 -0.00045 -0.00047 0.00033 D77 0.81237 -0.03520 0.00000 -0.06513 -0.06573 0.74664 D78 2.72967 -0.03161 0.00000 -0.06002 -0.06068 2.66900 D79 -1.10494 -0.04448 0.00000 -0.08776 -0.08772 -1.19266 D80 -0.92375 0.01850 0.00000 0.03637 0.03772 -0.88603 D81 -2.84106 0.02064 0.00000 0.03778 0.03868 -2.80237 D82 0.99356 0.00721 0.00000 0.02058 0.02102 1.01458 Item Value Threshold Converged? Maximum Force 0.085140 0.000450 NO RMS Force 0.024483 0.000300 NO Maximum Displacement 0.729648 0.001800 NO RMS Displacement 0.129781 0.001200 NO Predicted change in Energy=-1.238663D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278228 0.348438 0.148033 2 6 0 -0.755592 0.328988 0.027684 3 6 0 -1.634009 2.730317 0.071548 4 6 0 -2.785457 1.741795 0.200120 5 1 0 -2.761917 -0.211802 -0.680081 6 1 0 -3.532726 1.914972 -0.576449 7 6 0 -0.282686 1.054976 -1.251241 8 1 0 0.831963 1.029560 -1.259901 9 6 0 -0.822956 2.505003 -1.240482 10 1 0 0.001139 3.252046 -1.246179 11 1 0 -2.019514 3.774909 0.104870 12 1 0 -0.373509 -0.716921 0.019274 13 6 0 -0.698259 2.498887 1.257944 14 1 0 0.146053 3.223654 1.216855 15 1 0 -1.252610 2.689766 2.202906 16 6 0 -0.182273 1.067646 1.236811 17 1 0 0.929930 1.051351 1.185727 18 1 0 -0.478290 0.541307 2.170844 19 8 0 -0.672967 0.412299 -2.460456 20 8 0 -1.542871 2.722250 -2.477706 21 6 0 -2.644485 1.662459 -2.957380 22 1 0 -2.888976 1.710459 -4.003622 23 1 0 -3.440733 1.492139 -2.277463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527509 0.000000 3 C 2.468647 2.557327 0.000000 4 C 1.483725 2.479136 1.523004 0.000000 5 H 1.110674 2.195159 3.239319 2.142861 0.000000 6 H 2.133699 3.254658 2.165598 1.091541 2.264521 7 C 2.537588 1.544780 2.526384 2.973556 2.842101 8 H 3.481306 2.160788 3.278162 3.965434 3.846185 9 C 2.948994 2.519489 1.558844 2.551320 3.384472 10 H 3.945920 3.277138 2.163865 3.483928 4.466899 11 H 3.436496 3.671216 1.113955 2.174694 4.130518 12 H 2.186212 1.113546 3.670837 3.448984 2.539436 13 C 2.890093 2.495053 1.528635 2.459385 3.919497 14 H 3.909781 3.256714 2.173415 3.438518 4.884364 15 H 3.279667 3.248368 2.165594 2.694331 4.359899 16 C 2.468953 1.528496 2.495967 2.881974 3.459194 17 H 3.444296 2.168838 3.260998 3.905411 4.325105 18 H 2.714542 2.171431 3.245689 3.263119 3.729597 19 O 3.063520 2.490904 3.564807 3.648128 2.814773 20 O 3.615279 3.553096 2.550895 3.110637 3.650506 21 C 3.391812 3.775801 3.366867 3.161642 2.951735 22 H 4.411843 4.765629 4.384297 4.205134 3.841505 23 H 2.922756 3.725131 3.211727 2.574905 2.432249 6 7 8 9 10 6 H 0.000000 7 C 3.428951 0.000000 8 H 4.505727 1.114972 0.000000 9 C 2.851655 1.547445 2.217220 0.000000 10 H 3.837253 2.215333 2.372741 1.112312 0.000000 11 H 2.492664 3.500521 4.186940 2.203267 2.486315 12 H 4.154805 2.182218 2.477831 3.488522 4.182635 13 C 3.426392 2.924652 3.292422 2.501543 2.706850 14 H 4.296744 3.313379 3.379178 2.737507 2.467457 15 H 3.677507 3.942642 4.369526 3.475006 3.712713 16 C 3.902745 2.490110 2.695124 2.934868 3.312172 17 H 4.875081 2.721997 2.447687 3.327492 3.408794 18 H 4.331761 3.465946 3.704748 3.951207 4.387938 19 O 3.739750 1.423922 2.021672 2.426982 3.161178 20 O 2.868100 2.423239 3.160394 1.447825 2.044825 21 C 2.553736 2.976247 3.920165 2.641135 3.529068 22 H 3.493101 3.846818 4.673010 3.540436 4.281676 23 H 1.755192 3.349254 4.416485 2.992320 4.000912 11 12 13 14 15 11 H 0.000000 12 H 4.784684 0.000000 13 C 2.168762 3.461385 0.000000 14 H 2.496012 4.151178 1.113480 0.000000 15 H 2.483432 4.140844 1.112067 1.792649 0.000000 16 C 3.462083 2.168790 1.521558 2.180955 2.170307 17 H 4.157553 2.487239 2.179810 2.309617 2.912479 18 H 4.135191 2.494669 2.171150 2.914598 2.283960 19 O 4.438607 2.741144 4.263917 4.700758 5.222048 20 O 2.829307 4.407972 3.836449 4.093123 4.689716 21 C 3.772322 4.436131 4.717666 5.258201 5.442539 22 H 4.679490 5.329488 5.753689 6.225315 6.492899 23 H 3.592549 4.422986 4.586263 5.298437 5.127953 16 17 18 19 20 16 C 0.000000 17 H 1.113495 0.000000 18 H 1.112239 1.792675 0.000000 19 O 3.786825 4.033896 4.637184 0.000000 20 O 4.287957 4.725187 5.243935 2.468381 0.000000 21 C 4.899749 5.505928 5.678738 2.386780 1.602123 22 H 5.933093 6.476713 6.730702 2.996211 2.272474 23 H 4.811224 5.593807 5.428405 2.976586 2.270495 21 22 23 21 C 0.000000 22 H 1.075501 0.000000 23 H 1.060804 1.825301 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585837 0.382493 1.647214 2 6 0 -0.893845 1.182081 0.382669 3 6 0 -0.602946 -1.300240 -0.158979 4 6 0 -0.443299 -1.061352 1.336676 5 1 0 0.322646 0.762269 2.161048 6 1 0 0.516104 -1.444145 1.689489 7 6 0 0.229478 1.030373 -0.666844 8 1 0 -0.072675 1.611087 -1.569417 9 6 0 0.422967 -0.470694 -0.989252 10 1 0 0.227308 -0.690509 -2.061929 11 1 0 -0.489133 -2.384287 -0.388732 12 1 0 -1.030671 2.261111 0.621328 13 6 0 -2.010264 -0.846515 -0.546683 14 1 0 -2.178388 -1.031057 -1.631817 15 1 0 -2.756368 -1.453312 0.011725 16 6 0 -2.186354 0.628323 -0.216556 17 1 0 -2.446765 1.207612 -1.131149 18 1 0 -3.020309 0.760533 0.507402 19 8 0 1.474804 1.594374 -0.268577 20 8 0 1.818616 -0.795401 -0.782067 21 6 0 2.545671 -0.363239 0.578604 22 1 0 3.619689 -0.340559 0.526900 23 1 0 2.107770 -0.737906 1.469206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8768368 1.1099270 1.0150018 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.3167931843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 -0.014026 0.023566 0.012679 Ang= -3.46 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=164758057. 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) = -500.352313654 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -V/T= 2.0109 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 -0.013923137 0.095545047 -0.054014642 2 6 -0.006358136 -0.030057938 0.032008117 3 6 -0.020777348 0.019174759 0.023370419 4 6 0.053154458 -0.083796457 -0.049187805 5 1 -0.007220619 -0.011192986 0.028432358 6 1 -0.021129182 0.002452042 0.025560523 7 6 -0.014442901 -0.030178115 -0.043673132 8 1 -0.006583763 0.006677099 -0.000022559 9 6 -0.015240060 0.004296464 -0.010342050 10 1 -0.010440092 -0.005401088 -0.006224129 11 1 0.005839186 -0.008449300 -0.003726464 12 1 -0.002613639 0.010334647 -0.002998834 13 6 0.008392623 0.022192173 0.012748058 14 1 -0.007457183 -0.004944460 0.002245103 15 1 0.005354692 0.001754423 -0.010385333 16 6 0.018627737 -0.014109531 0.013674194 17 1 -0.009120509 -0.000909087 0.002314263 18 1 0.005230546 0.003188321 -0.009568937 19 8 -0.023851061 0.009679657 0.021851607 20 8 -0.070197186 -0.030428633 -0.024589685 21 6 0.124608973 0.050078552 0.047602595 22 1 0.013083279 0.004043485 -0.008697092 23 1 -0.004936677 -0.009949077 0.013623427 ------------------------------------------------------------------- Cartesian Forces: Max 0.124608973 RMS 0.030497572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104522931 RMS 0.013695214 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.06D-02 DEPred=-1.24D-01 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 5.0454D-01 1.3574D+00 Trust test= 5.70D-01 RLast= 4.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.521 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.74177. Iteration 1 RMS(Cart)= 0.21962524 RMS(Int)= 0.01524684 Iteration 2 RMS(Cart)= 0.02158004 RMS(Int)= 0.00208287 Iteration 3 RMS(Cart)= 0.00014435 RMS(Int)= 0.00207963 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00207963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88657 -0.00324 0.00420 0.00000 0.00475 2.89132 R2 2.80383 -0.06690 -0.12910 0.00000 -0.12894 2.67489 R3 2.09887 -0.01241 -0.03011 0.00000 -0.03011 2.06876 R4 2.91921 0.00611 0.06104 0.00000 0.06207 2.98128 R5 2.10430 -0.01058 -0.02457 0.00000 -0.02457 2.07973 R6 2.88844 0.00751 0.00749 0.00000 0.00722 2.89566 R7 2.87806 0.00284 -0.01062 0.00000 -0.01108 2.86698 R8 2.94579 0.00088 0.10734 0.00000 0.10724 3.05303 R9 2.10507 -0.01006 -0.02325 0.00000 -0.02325 2.08182 R10 2.88870 0.00766 0.00792 0.00000 0.00706 2.89576 R11 2.06271 -0.00333 -0.09307 0.00000 -0.09307 1.96964 R12 2.10699 -0.00673 -0.01596 0.00000 -0.01596 2.09103 R13 2.92425 0.02290 0.08064 0.00000 0.08443 3.00868 R14 2.69082 -0.03543 -0.02001 0.00000 -0.01946 2.67136 R15 2.10196 -0.01133 -0.02470 0.00000 -0.02470 2.07727 R16 2.73599 -0.01974 0.05867 0.00000 0.05932 2.79532 R17 2.10417 -0.00896 -0.02089 0.00000 -0.02089 2.08328 R18 2.10150 -0.01119 -0.02551 0.00000 -0.02551 2.07600 R19 2.87533 0.00848 -0.00458 0.00000 -0.00627 2.86906 R20 2.10420 -0.00920 -0.02084 0.00000 -0.02084 2.08336 R21 2.10183 -0.01094 -0.02495 0.00000 -0.02495 2.07687 R22 4.51036 -0.04427 -0.17590 0.00000 -0.17830 4.33206 R23 3.02757 -0.10452 -0.17813 0.00000 -0.17800 2.84957 R24 2.03240 0.00567 0.01811 0.00000 0.01811 2.05051 R25 2.00463 0.01403 -0.03027 0.00000 -0.03027 1.97436 A1 1.93424 0.01239 0.02886 0.00000 0.02685 1.96109 A2 1.94866 0.01234 0.06620 0.00000 0.06425 2.01291 A3 1.92942 -0.00029 0.00888 0.00000 0.00234 1.93176 A4 1.94378 -0.01050 0.07013 0.00000 0.06920 2.01299 A5 1.93326 0.00751 0.02720 0.00000 0.02537 1.95863 A6 1.88117 0.00290 -0.03908 0.00000 -0.03704 1.84412 A7 1.90723 -0.00066 -0.01819 0.00000 -0.02014 1.88709 A8 1.88912 0.00626 -0.02508 0.00000 -0.02506 1.86406 A9 1.90835 -0.00549 -0.01624 0.00000 -0.01736 1.89099 A10 1.95045 -0.00957 0.08172 0.00000 0.07781 2.02827 A11 1.92248 0.00850 0.00838 0.00000 0.00515 1.92763 A12 1.87446 0.00194 -0.05066 0.00000 -0.04739 1.82707 A13 1.91854 -0.00150 0.00148 0.00000 0.00045 1.91898 A14 1.88899 0.00624 -0.02541 0.00000 -0.02394 1.86506 A15 1.90773 -0.00561 -0.01724 0.00000 -0.01862 1.88911 A16 1.92635 0.00974 0.01513 0.00000 0.01266 1.93900 A17 1.93698 -0.00014 0.02203 0.00000 0.01913 1.95611 A18 1.93323 0.01398 0.03925 0.00000 0.03761 1.97084 A19 1.87733 0.00036 -0.05801 0.00000 -0.05446 1.82287 A20 1.90470 -0.00641 -0.02256 0.00000 -0.02462 1.88009 A21 1.99001 0.00268 0.13812 0.00000 0.14162 2.13164 A22 1.95029 0.00214 0.04527 0.00000 0.04229 1.99258 A23 1.83084 -0.00328 -0.07810 0.00000 -0.07437 1.75648 A24 1.91043 0.00475 -0.02425 0.00000 -0.02817 1.88226 A25 1.89964 -0.00529 -0.03140 0.00000 -0.03167 1.86796 A26 1.86786 0.00079 -0.07465 0.00000 -0.07020 1.79766 A27 2.02510 0.00238 0.19939 0.00000 0.20208 2.22718 A28 1.95048 0.00511 0.04550 0.00000 0.03862 1.98910 A29 1.88417 0.00469 -0.06993 0.00000 -0.07259 1.81158 A30 1.83718 -0.00735 -0.06702 0.00000 -0.06215 1.77503 A31 1.91451 0.00137 0.00673 0.00000 0.00696 1.92147 A32 1.90536 -0.00049 -0.00929 0.00000 -0.00873 1.89663 A33 1.91688 -0.00344 -0.00135 0.00000 -0.00307 1.91381 A34 1.87299 -0.00180 -0.00462 0.00000 -0.00479 1.86820 A35 1.93330 0.00643 0.01561 0.00000 0.01600 1.94930 A36 1.92016 -0.00208 -0.00731 0.00000 -0.00689 1.91327 A37 1.91597 -0.00425 -0.00296 0.00000 -0.00394 1.91203 A38 1.90847 0.00184 -0.00386 0.00000 -0.00339 1.90507 A39 1.91324 0.00028 0.00446 0.00000 0.00456 1.91781 A40 1.93171 0.00588 0.01279 0.00000 0.01290 1.94461 A41 1.92114 -0.00171 -0.00557 0.00000 -0.00508 1.91606 A42 1.87280 -0.00195 -0.00488 0.00000 -0.00501 1.86779 A43 1.73838 -0.02311 0.10236 0.00000 0.09564 1.83402 A44 2.09265 -0.02092 0.13944 0.00000 0.13571 2.22836 A45 1.28302 0.03679 0.01978 0.00000 0.01462 1.29764 A46 1.99730 -0.01014 -0.00827 0.00000 -0.00469 1.99261 A47 1.98501 -0.01541 -0.02967 0.00000 -0.03226 1.95275 A48 2.00208 -0.01694 0.00007 0.00000 0.00189 2.00398 A49 2.01576 -0.00029 0.02389 0.00000 0.02384 2.03960 A50 2.04884 0.01159 -0.00026 0.00000 -0.00137 2.04746 D1 -1.04460 -0.00745 -0.00940 0.00000 -0.00642 -1.05102 D2 3.11211 -0.00460 -0.05041 0.00000 -0.05138 3.06072 D3 1.02509 -0.00409 -0.02259 0.00000 -0.02178 1.00331 D4 1.11455 0.01014 0.06638 0.00000 0.07049 1.18503 D5 -1.01193 0.01299 0.02538 0.00000 0.02552 -0.98641 D6 -3.09895 0.01350 0.05319 0.00000 0.05512 -3.04383 D7 0.03229 0.00161 0.05465 0.00000 0.05537 0.08766 D8 2.18240 0.02618 0.12895 0.00000 0.12826 2.31067 D9 -2.13785 -0.02290 -0.05462 0.00000 -0.05262 -2.19047 D10 0.01226 0.00168 0.01968 0.00000 0.02027 0.03254 D11 3.11273 -0.00339 -0.07139 0.00000 -0.07019 3.04254 D12 0.99382 -0.00247 -0.07716 0.00000 -0.07610 0.91772 D13 -1.14816 -0.00568 -0.12294 0.00000 -0.12441 -1.27258 D14 -1.02895 -0.00135 -0.00419 0.00000 -0.00335 -1.03230 D15 3.13532 -0.00043 -0.00996 0.00000 -0.00926 3.12607 D16 0.99334 -0.00364 -0.05574 0.00000 -0.05757 0.93577 D17 1.04781 -0.00469 -0.04980 0.00000 -0.04839 0.99942 D18 -1.07110 -0.00376 -0.05557 0.00000 -0.05430 -1.12540 D19 3.07011 -0.00698 -0.10135 0.00000 -0.10262 2.96749 D20 -1.03891 0.01211 0.00028 0.00000 -0.00007 -1.03898 D21 3.12198 0.00635 -0.01121 0.00000 -0.01136 3.11061 D22 1.07336 0.00748 -0.00565 0.00000 -0.00596 1.06740 D23 1.06547 0.00476 0.04751 0.00000 0.04739 1.11286 D24 -1.05683 -0.00099 0.03602 0.00000 0.03610 -1.02073 D25 -3.10545 0.00014 0.04158 0.00000 0.04151 -3.06394 D26 3.14153 0.00449 0.00067 0.00000 0.00046 -3.14120 D27 1.01923 -0.00127 -0.01083 0.00000 -0.01083 1.00839 D28 -1.02939 -0.00014 -0.00526 0.00000 -0.00543 -1.03482 D29 0.99766 0.00585 -0.07046 0.00000 -0.07399 0.92367 D30 -1.15464 -0.01046 -0.13427 0.00000 -0.13664 -1.29128 D31 3.13560 0.00334 -0.00954 0.00000 -0.01084 3.12477 D32 0.98331 -0.01297 -0.07334 0.00000 -0.07349 0.90982 D33 -1.07154 0.00251 -0.05635 0.00000 -0.05717 -1.12872 D34 3.05935 -0.01380 -0.12015 0.00000 -0.11983 2.93952 D35 -1.01561 0.00421 0.04108 0.00000 0.03980 -0.97582 D36 -3.12625 0.00060 0.04992 0.00000 0.04830 -3.07796 D37 1.11277 0.00790 0.06333 0.00000 0.06543 1.17820 D38 3.12737 0.00098 -0.02379 0.00000 -0.02544 3.10194 D39 1.01673 -0.00263 -0.01495 0.00000 -0.01694 0.99979 D40 -1.02743 0.00467 -0.00154 0.00000 0.00019 -1.02724 D41 1.04492 0.00490 0.01191 0.00000 0.01059 1.05551 D42 -1.06572 0.00129 0.02075 0.00000 0.01909 -1.04664 D43 -3.10988 0.00859 0.03415 0.00000 0.03622 -3.07367 D44 -3.11443 -0.00653 0.02600 0.00000 0.02494 -3.08949 D45 -1.06666 -0.00821 0.01890 0.00000 0.01805 -1.04862 D46 1.04001 -0.01320 0.00318 0.00000 0.00238 1.04238 D47 1.06032 0.00027 -0.02828 0.00000 -0.02760 1.03272 D48 3.10808 -0.00140 -0.03538 0.00000 -0.03449 3.07359 D49 -1.06843 -0.00639 -0.05111 0.00000 -0.05016 -1.11859 D50 -1.02894 0.00164 -0.00438 0.00000 -0.00438 -1.03331 D51 1.01883 -0.00003 -0.01148 0.00000 -0.01127 1.00756 D52 3.12550 -0.00502 -0.02720 0.00000 -0.02694 3.09856 D53 0.01754 -0.00088 0.02898 0.00000 0.02838 0.04592 D54 2.07668 -0.00019 -0.05527 0.00000 -0.05547 2.02121 D55 -2.19426 -0.00348 -0.15290 0.00000 -0.15244 -2.34670 D56 -2.05644 0.00150 0.08714 0.00000 0.08665 -1.96979 D57 0.00270 0.00219 0.00290 0.00000 0.00280 0.00551 D58 2.01495 -0.00110 -0.09474 0.00000 -0.09416 1.92078 D59 2.20646 0.00135 0.17081 0.00000 0.17104 2.37750 D60 -2.01758 0.00204 0.08656 0.00000 0.08720 -1.93039 D61 -0.00534 -0.00125 -0.01107 0.00000 -0.00977 -0.01511 D62 1.67956 0.00979 0.13497 0.00000 0.13676 1.81632 D63 -2.55435 0.00955 0.09246 0.00000 0.08916 -2.46518 D64 -0.45929 0.01266 0.08758 0.00000 0.08629 -0.37301 D65 -1.27254 -0.00554 -0.12149 0.00000 -0.11781 -1.39035 D66 0.86402 -0.00715 -0.07799 0.00000 -0.07737 0.78665 D67 2.94951 -0.00274 -0.09959 0.00000 -0.09366 2.85584 D68 0.01013 0.00020 0.01629 0.00000 0.01598 0.02611 D69 2.11845 0.00349 0.01777 0.00000 0.01746 2.13591 D70 -2.09738 0.00365 0.01620 0.00000 0.01604 -2.08134 D71 -2.10738 -0.00343 -0.00132 0.00000 -0.00133 -2.10872 D72 0.00094 -0.00014 0.00016 0.00000 0.00015 0.00109 D73 2.06830 0.00003 -0.00141 0.00000 -0.00127 2.06702 D74 2.10784 -0.00389 -0.00073 0.00000 -0.00093 2.10691 D75 -2.06702 -0.00059 0.00075 0.00000 0.00055 -2.06647 D76 0.00033 -0.00043 -0.00081 0.00000 -0.00087 -0.00054 D77 0.74664 0.00498 -0.11449 0.00000 -0.11680 0.62984 D78 2.66900 0.00153 -0.10568 0.00000 -0.10857 2.56043 D79 -1.19266 -0.01011 -0.15279 0.00000 -0.15231 -1.34497 D80 -0.88603 0.00504 0.06570 0.00000 0.07173 -0.81430 D81 -2.80237 -0.00029 0.06738 0.00000 0.07155 -2.73082 D82 1.01458 0.00267 0.03661 0.00000 0.03824 1.05282 Item Value Threshold Converged? Maximum Force 0.104523 0.000450 NO RMS Force 0.013695 0.000300 NO Maximum Displacement 1.178103 0.001800 NO RMS Displacement 0.213296 0.001200 NO Predicted change in Energy=-9.249881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312731 0.370901 0.394745 2 6 0 -0.818501 0.319323 0.069806 3 6 0 -1.707236 2.703236 0.182922 4 6 0 -2.790158 1.697111 0.524547 5 1 0 -2.957685 -0.208528 -0.273650 6 1 0 -3.670694 1.850716 -0.011578 7 6 0 -0.395088 1.028233 -1.274468 8 1 0 0.710222 0.976504 -1.277497 9 6 0 -0.978200 2.509454 -1.245746 10 1 0 -0.207094 3.292827 -1.238102 11 1 0 -2.094971 3.730653 0.270764 12 1 0 -0.432222 -0.711011 0.049863 13 6 0 -0.635775 2.501300 1.259653 14 1 0 0.178201 3.232651 1.125804 15 1 0 -1.084696 2.695691 2.243288 16 6 0 -0.121626 1.073737 1.207004 17 1 0 0.968607 1.044179 1.045894 18 1 0 -0.318969 0.571759 2.164580 19 8 0 -0.685822 0.472703 -2.541428 20 8 0 -1.568251 2.682408 -2.591114 21 6 0 -2.438640 1.710820 -3.347611 22 1 0 -2.433820 1.838573 -4.425134 23 1 0 -3.343823 1.441260 -2.900888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530022 0.000000 3 C 2.418941 2.546700 0.000000 4 C 1.415492 2.447961 1.517140 0.000000 5 H 1.094740 2.229954 3.201632 2.072835 0.000000 6 H 2.049150 3.238332 2.149369 1.042290 2.194893 7 C 2.625969 1.577627 2.579021 3.069236 3.016309 8 H 3.507334 2.141053 3.310367 4.002411 3.983158 9 C 3.007589 2.559854 1.615592 2.660269 3.500108 10 H 3.954434 3.305475 2.148803 3.510763 4.555810 11 H 3.369084 3.647866 1.101654 2.164021 4.069129 12 H 2.196768 1.100545 3.646977 3.403562 2.595209 13 C 2.845848 2.492017 1.532370 2.414222 3.884000 14 H 3.863781 3.255153 2.173518 3.395666 4.861478 15 H 3.214005 3.231409 2.152376 2.619128 4.275226 16 C 2.440222 1.532317 2.493626 2.824076 3.446705 17 H 3.412400 2.161462 3.264556 3.850511 4.327382 18 H 2.673527 2.168256 3.224507 3.172207 3.676498 19 O 3.358319 2.619098 3.666148 3.915048 3.281501 20 O 3.848723 3.636865 2.777593 3.488726 3.957105 21 C 3.976991 4.029869 3.739585 3.888104 3.660947 22 H 5.039838 5.012172 4.744444 4.964507 4.658313 23 H 3.615248 4.057218 3.712262 3.479312 3.126225 6 7 8 9 10 6 H 0.000000 7 C 3.605686 0.000000 8 H 4.643192 1.106524 0.000000 9 C 3.034243 1.592124 2.280727 0.000000 10 H 3.947224 2.272674 2.491661 1.099243 0.000000 11 H 2.469167 3.546888 4.225110 2.244618 2.456104 12 H 4.129640 2.186368 2.432030 3.513985 4.211918 13 C 3.354106 2.941025 3.251744 2.528705 2.655007 14 H 4.244688 3.308991 3.339027 2.735786 2.395856 15 H 3.533523 3.953554 4.309671 3.495624 3.639620 16 C 3.832039 2.496910 2.621864 2.968331 3.303061 17 H 4.826165 2.691468 2.338693 3.344952 3.413990 18 H 4.195886 3.470046 3.615376 3.977383 4.358322 19 O 4.148316 1.413622 1.949430 2.431590 3.143396 20 O 3.430158 2.417884 3.134827 1.479219 2.013952 21 C 3.559023 2.989974 3.839261 2.681144 3.454355 22 H 4.583611 3.839241 4.531643 3.560536 4.150944 23 H 2.936429 3.392768 4.391661 3.078426 4.004027 11 12 13 14 15 11 H 0.000000 12 H 4.747832 0.000000 13 C 2.149061 3.438600 0.000000 14 H 2.479196 4.133126 1.102427 0.000000 15 H 2.445946 4.103956 1.098570 1.769747 0.000000 16 C 3.439453 2.149598 1.518242 2.181146 2.152237 17 H 4.147708 2.456642 2.177828 2.328204 2.894357 18 H 4.088928 2.475956 2.154620 2.899410 2.259120 19 O 4.528616 2.860119 4.308820 4.670379 5.290963 20 O 3.092992 4.447540 3.966197 4.143470 4.858543 21 C 4.158181 4.629665 5.010196 5.401413 5.836204 22 H 5.074076 5.525611 5.999082 6.291186 6.857306 23 H 4.106134 4.670827 5.076152 5.641630 5.756718 16 17 18 19 20 16 C 0.000000 17 H 1.102469 0.000000 18 H 1.099035 1.769885 0.000000 19 O 3.838008 3.991566 4.721325 0.000000 20 O 4.371070 4.727290 5.350904 2.379905 0.000000 21 C 5.149655 5.599698 6.014542 2.292429 1.507928 22 H 6.136139 6.491511 7.035748 2.910231 2.196565 23 H 5.233776 5.859336 5.963619 2.851716 2.188394 21 22 23 21 C 0.000000 22 H 1.085082 0.000000 23 H 1.044787 1.819146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935468 0.283225 1.650221 2 6 0 -0.904517 1.179382 0.410498 3 6 0 -0.738310 -1.293940 -0.173226 4 6 0 -0.911822 -1.093132 1.320522 5 1 0 -0.183006 0.511317 2.411950 6 1 0 -0.211045 -1.619179 1.884929 7 6 0 0.364709 1.012625 -0.511545 8 1 0 0.154270 1.652788 -1.389213 9 6 0 0.514636 -0.534883 -0.854473 10 1 0 0.395179 -0.769347 -1.921756 11 1 0 -0.704110 -2.368035 -0.415699 12 1 0 -1.005149 2.245382 0.664892 13 6 0 -2.007823 -0.702168 -0.794755 14 1 0 -1.999067 -0.850064 -1.887181 15 1 0 -2.877851 -1.246720 -0.403130 16 6 0 -2.118701 0.767027 -0.428380 17 1 0 -2.170252 1.403308 -1.327227 18 1 0 -3.042594 0.939624 0.141278 19 8 0 1.637533 1.497915 -0.133736 20 8 0 1.954324 -0.804189 -0.647452 21 6 0 2.818557 -0.359940 0.505628 22 1 0 3.879972 -0.308923 0.286086 23 1 0 2.541234 -0.689130 1.457629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279781 1.0024028 0.9280042 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.7630447491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.35D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998759 -0.017680 0.041413 0.021276 Ang= -5.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.372913748 A.U. after 18 cycles NFock= 18 Conv=0.24D-08 -V/T= 2.0106 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 -0.005203884 0.062065564 -0.049382738 2 6 -0.007291921 -0.024468553 0.019826782 3 6 -0.016545484 0.016735817 0.011090071 4 6 0.056674542 -0.055661477 -0.046385290 5 1 -0.004168058 -0.018175366 0.022414636 6 1 -0.046259790 0.008806620 0.003840858 7 6 -0.016099753 -0.008000790 -0.041063698 8 1 -0.000745399 0.013400139 0.004476097 9 6 -0.004992353 -0.017906595 -0.007192976 10 1 -0.002492466 -0.004043280 -0.005771044 11 1 0.002260215 -0.001725225 -0.005307337 12 1 -0.002971581 0.001694866 -0.002987855 13 6 0.011689341 0.019888736 0.001466039 14 1 -0.000862334 -0.001803082 0.001791057 15 1 -0.000040695 0.003756997 -0.004304191 16 6 0.017829872 -0.010994916 0.003713400 17 1 -0.002449157 0.000572498 0.002172921 18 1 0.001929487 -0.001523467 -0.003885975 19 8 -0.027511894 -0.009249694 0.019468285 20 8 -0.061186672 -0.004348879 -0.027127531 21 6 0.117545795 0.043899547 0.080770761 22 1 0.013668186 0.002330127 0.002098331 23 1 -0.022775997 -0.015249586 0.020279397 ------------------------------------------------------------------- Cartesian Forces: Max 0.117545795 RMS 0.027638955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098000531 RMS 0.015206973 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00780 0.00813 0.01423 0.01795 Eigenvalues --- 0.02137 0.02529 0.02847 0.03053 0.03703 Eigenvalues --- 0.04029 0.04526 0.04646 0.04863 0.04982 Eigenvalues --- 0.05023 0.05178 0.05412 0.05576 0.05876 Eigenvalues --- 0.06286 0.06409 0.07028 0.07812 0.07841 Eigenvalues --- 0.07869 0.07980 0.08195 0.08846 0.09076 Eigenvalues --- 0.09435 0.09684 0.10946 0.11742 0.11993 Eigenvalues --- 0.13290 0.15277 0.18191 0.18521 0.22638 Eigenvalues --- 0.24357 0.26089 0.26280 0.27426 0.27772 Eigenvalues --- 0.29569 0.29708 0.29872 0.30096 0.31435 Eigenvalues --- 0.31461 0.31531 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.33641 0.36858 Eigenvalues --- 0.37233 0.37807 0.41521 RFO step: Lambda=-1.09322264D-01 EMin= 4.97780593D-03 Quartic linear search produced a step of -0.15756. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.10011967 RMS(Int)= 0.00847894 Iteration 2 RMS(Cart)= 0.01062089 RMS(Int)= 0.00127755 Iteration 3 RMS(Cart)= 0.00008336 RMS(Int)= 0.00127517 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00127517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89132 -0.00662 -0.00075 -0.01848 -0.01928 2.87204 R2 2.67489 -0.03153 0.02032 -0.11587 -0.09525 2.57965 R3 2.06876 -0.00161 0.00474 -0.01285 -0.00811 2.06065 R4 2.98128 -0.01195 -0.00978 -0.00629 -0.01605 2.96523 R5 2.07973 -0.00258 0.00387 -0.01261 -0.00874 2.07099 R6 2.89566 0.00800 -0.00114 0.02031 0.01939 2.91505 R7 2.86698 0.00259 0.00175 0.00248 0.00450 2.87148 R8 3.05303 -0.02584 -0.01690 -0.03344 -0.05067 3.00235 R9 2.08182 -0.00283 0.00366 -0.01250 -0.00884 2.07298 R10 2.89576 0.00875 -0.00111 0.02075 0.01956 2.91532 R11 1.96964 0.03840 0.01466 0.04737 0.06204 2.03168 R12 2.09103 -0.00138 0.00252 -0.00766 -0.00515 2.08588 R13 3.00868 0.00915 -0.01330 0.03086 0.01307 3.02175 R14 2.67136 -0.04089 0.00307 -0.07043 -0.06837 2.60299 R15 2.07727 -0.00467 0.00389 -0.01604 -0.01215 2.06512 R16 2.79532 -0.04431 -0.00935 -0.06389 -0.07465 2.72067 R17 2.08328 -0.00205 0.00329 -0.01047 -0.00718 2.07610 R18 2.07600 -0.00317 0.00402 -0.01391 -0.00989 2.06611 R19 2.86906 0.01402 0.00099 0.03281 0.03401 2.90307 R20 2.08336 -0.00276 0.00328 -0.01163 -0.00835 2.07501 R21 2.07687 -0.00304 0.00393 -0.01350 -0.00957 2.06731 R22 4.33206 -0.03934 0.02809 -0.22083 -0.18955 4.14251 R23 2.84957 -0.09800 0.02805 -0.29906 -0.26897 2.58060 R24 2.05051 -0.00175 -0.00285 0.00241 -0.00044 2.05007 R25 1.97436 0.03234 0.00477 0.04794 0.05271 2.02707 A1 1.96109 0.00688 -0.00423 0.02716 0.02242 1.98350 A2 2.01291 0.00711 -0.01012 0.05451 0.04192 2.05483 A3 1.93176 0.00323 -0.00037 0.02603 0.02322 1.95498 A4 2.01299 -0.01889 -0.01090 -0.05729 -0.06788 1.94511 A5 1.95863 0.00381 -0.00400 0.01372 0.00934 1.96797 A6 1.84412 0.01329 0.00584 0.03928 0.04479 1.88892 A7 1.88709 0.00559 0.00317 0.01650 0.01966 1.90674 A8 1.86406 0.00134 0.00395 -0.00317 0.00129 1.86535 A9 1.89099 -0.00469 0.00274 -0.00767 -0.00512 1.88587 A10 2.02827 -0.01867 -0.01226 -0.05583 -0.06713 1.96113 A11 1.92763 0.00807 -0.00081 0.02737 0.02584 1.95347 A12 1.82707 0.01255 0.00747 0.04141 0.04796 1.87504 A13 1.91898 0.00163 -0.00007 0.00628 0.00649 1.92547 A14 1.86506 0.00170 0.00377 -0.00935 -0.00533 1.85973 A15 1.88911 -0.00447 0.00293 -0.00752 -0.00493 1.88418 A16 1.93900 0.00678 -0.00199 0.02737 0.02469 1.96369 A17 1.95611 0.00234 -0.00301 0.02126 0.01410 1.97021 A18 1.97084 0.01064 -0.00593 0.07010 0.06201 2.03285 A19 1.82287 0.00755 0.00858 0.01264 0.02056 1.84343 A20 1.88009 -0.00053 0.00388 -0.00281 0.00081 1.88090 A21 2.13164 -0.02327 -0.02231 -0.03543 -0.05581 2.07582 A22 1.99258 -0.00847 -0.00666 -0.02558 -0.03074 1.96184 A23 1.75648 0.00671 0.01172 0.02434 0.03665 1.79313 A24 1.88226 0.01665 0.00444 0.02388 0.02602 1.90828 A25 1.86796 0.00249 0.00499 0.00460 0.00988 1.87785 A26 1.79766 0.00817 0.01106 0.01849 0.02833 1.82599 A27 2.22718 -0.02407 -0.03184 -0.03915 -0.07009 2.15709 A28 1.98910 -0.00178 -0.00609 0.00932 0.00423 1.99333 A29 1.81158 0.01534 0.01144 0.02094 0.03043 1.84201 A30 1.77503 -0.00075 0.00979 -0.01267 -0.00257 1.77247 A31 1.92147 0.00176 -0.00110 0.00726 0.00648 1.92795 A32 1.89663 -0.00132 0.00138 -0.01095 -0.00938 1.88724 A33 1.91381 -0.00286 0.00048 -0.00385 -0.00421 1.90960 A34 1.86820 -0.00132 0.00075 -0.00576 -0.00514 1.86306 A35 1.94930 0.00398 -0.00252 0.01169 0.00950 1.95879 A36 1.91327 -0.00033 0.00109 0.00098 0.00217 1.91544 A37 1.91203 -0.00316 0.00062 -0.00491 -0.00483 1.90721 A38 1.90507 0.00293 0.00053 0.00820 0.00884 1.91391 A39 1.91781 -0.00164 -0.00072 -0.00790 -0.00841 1.90940 A40 1.94461 0.00280 -0.00203 0.00951 0.00773 1.95234 A41 1.91606 0.00042 0.00080 0.00061 0.00139 1.91745 A42 1.86779 -0.00132 0.00079 -0.00565 -0.00492 1.86287 A43 1.83402 -0.04810 -0.01507 -0.09386 -0.10649 1.72753 A44 2.22836 -0.04756 -0.02138 -0.11475 -0.13529 2.09308 A45 1.29764 0.05215 -0.00230 0.15097 0.15538 1.45302 A46 1.99261 -0.01534 0.00074 -0.04251 -0.04349 1.94912 A47 1.95275 -0.01772 0.00508 -0.05772 -0.05419 1.89856 A48 2.00398 -0.02262 -0.00030 -0.05846 -0.06054 1.94344 A49 2.03960 0.00135 -0.00376 0.00462 0.00220 2.04180 A50 2.04746 0.01194 0.00022 0.03177 0.03051 2.07797 D1 -1.05102 -0.00624 0.00101 -0.01733 -0.01659 -1.06761 D2 3.06072 -0.00171 0.00810 -0.00481 0.00305 3.06377 D3 1.00331 -0.00620 0.00343 -0.02687 -0.02465 0.97866 D4 1.18503 0.01106 -0.01111 0.09355 0.08304 1.26808 D5 -0.98641 0.01560 -0.00402 0.10607 0.10268 -0.88373 D6 -3.04383 0.01111 -0.00868 0.08401 0.07498 -2.96884 D7 0.08766 -0.00161 -0.00872 -0.00734 -0.01634 0.07133 D8 2.31067 0.01998 -0.02021 0.12557 0.10507 2.41574 D9 -2.19047 -0.02000 0.00829 -0.12778 -0.11998 -2.31044 D10 0.03254 0.00159 -0.00319 0.00513 0.00143 0.03397 D11 3.04254 0.00077 0.01106 -0.00505 0.00629 3.04883 D12 0.91772 0.00685 0.01199 0.01935 0.03071 0.94843 D13 -1.27258 0.00281 0.01960 0.01732 0.03828 -1.23429 D14 -1.03230 -0.00380 0.00053 -0.01635 -0.01574 -1.04805 D15 3.12607 0.00229 0.00146 0.00805 0.00867 3.13474 D16 0.93577 -0.00175 0.00907 0.00602 0.01625 0.95201 D17 0.99942 -0.00578 0.00762 -0.01868 -0.01108 0.98834 D18 -1.12540 0.00031 0.00856 0.00572 0.01334 -1.11206 D19 2.96749 -0.00374 0.01617 0.00369 0.02091 2.98840 D20 -1.03898 0.01225 0.00001 0.04702 0.04720 -0.99178 D21 3.11061 0.00892 0.00179 0.03314 0.03503 -3.13754 D22 1.06740 0.00975 0.00094 0.03972 0.04071 1.10811 D23 1.11286 -0.00195 -0.00747 -0.00045 -0.00772 1.10514 D24 -1.02073 -0.00528 -0.00569 -0.01434 -0.01989 -1.04062 D25 -3.06394 -0.00445 -0.00654 -0.00776 -0.01422 -3.07816 D26 -3.14120 0.00292 -0.00007 0.01331 0.01332 -3.12787 D27 1.00839 -0.00041 0.00171 -0.00057 0.00115 1.00955 D28 -1.03482 0.00042 0.00086 0.00601 0.00683 -1.02799 D29 0.92367 0.00994 0.01166 0.02635 0.03839 0.96206 D30 -1.29128 -0.00729 0.02153 -0.08081 -0.06069 -1.35197 D31 3.12477 0.00399 0.00171 0.01335 0.01512 3.13988 D32 0.90982 -0.01324 0.01158 -0.09382 -0.08396 0.82586 D33 -1.12872 0.00945 0.00901 0.04018 0.05083 -1.07788 D34 2.93952 -0.00778 0.01888 -0.06698 -0.04824 2.89128 D35 -0.97582 -0.00139 -0.00627 0.00844 0.00288 -0.97293 D36 -3.07796 -0.00449 -0.00761 -0.01330 -0.02120 -3.09916 D37 1.17820 0.00392 -0.01031 0.01151 -0.00038 1.17782 D38 3.10194 0.00123 0.00401 0.01056 0.01517 3.11710 D39 0.99979 -0.00187 0.00267 -0.01118 -0.00891 0.99088 D40 -1.02724 0.00653 -0.00003 0.01364 0.01191 -1.01533 D41 1.05551 0.00472 -0.00167 0.02145 0.02063 1.07613 D42 -1.04664 0.00162 -0.00301 -0.00029 -0.00346 -1.05009 D43 -3.07367 0.01002 -0.00571 0.02453 0.01737 -3.05630 D44 -3.08949 -0.01109 -0.00393 -0.04126 -0.04512 -3.13461 D45 -1.04862 -0.01245 -0.00284 -0.05048 -0.05313 -1.10175 D46 1.04238 -0.01534 -0.00037 -0.05820 -0.05857 0.98381 D47 1.03272 0.00302 0.00435 0.00633 0.01058 1.04330 D48 3.07359 0.00166 0.00544 -0.00289 0.00256 3.07615 D49 -1.11859 -0.00123 0.00790 -0.01061 -0.00287 -1.12147 D50 -1.03331 0.00252 0.00069 0.00791 0.00837 -1.02494 D51 1.00756 0.00116 0.00178 -0.00131 0.00035 1.00791 D52 3.09856 -0.00173 0.00424 -0.00903 -0.00508 3.09348 D53 0.04592 -0.00283 -0.00447 -0.01664 -0.02111 0.02481 D54 2.02121 0.00769 0.00874 0.01350 0.02212 2.04333 D55 -2.34670 0.01466 0.02402 0.01429 0.03838 -2.30831 D56 -1.96979 -0.00698 -0.01365 -0.01589 -0.02952 -1.99931 D57 0.00551 0.00353 -0.00044 0.01425 0.01370 0.01921 D58 1.92078 0.01051 0.01484 0.01504 0.02997 1.95075 D59 2.37750 -0.02078 -0.02695 -0.04658 -0.07315 2.30435 D60 -1.93039 -0.01027 -0.01374 -0.01644 -0.02993 -1.96032 D61 -0.01511 -0.00329 0.00154 -0.01564 -0.01366 -0.02877 D62 1.81632 0.00230 -0.02155 0.01665 -0.00299 1.81333 D63 -2.46518 0.00565 -0.01405 0.03421 0.02220 -2.44298 D64 -0.37301 0.00602 -0.01360 0.02668 0.01689 -0.35612 D65 -1.39035 -0.00598 0.01856 -0.02827 -0.01029 -1.40064 D66 0.78665 -0.00527 0.01219 -0.03073 -0.02054 0.76611 D67 2.85584 -0.00184 0.01476 -0.01777 -0.00538 2.85047 D68 0.02611 -0.00065 -0.00252 0.00036 -0.00204 0.02407 D69 2.13591 0.00274 -0.00275 0.01353 0.01086 2.14678 D70 -2.08134 0.00310 -0.00253 0.01281 0.01046 -2.07088 D71 -2.10872 -0.00357 0.00021 -0.01406 -0.01378 -2.12249 D72 0.00109 -0.00019 -0.00002 -0.00089 -0.00088 0.00021 D73 2.06702 0.00017 0.00020 -0.00160 -0.00128 2.06574 D74 2.10691 -0.00420 0.00015 -0.01480 -0.01473 2.09218 D75 -2.06647 -0.00082 -0.00009 -0.00162 -0.00183 -2.06830 D76 -0.00054 -0.00045 0.00014 -0.00234 -0.00223 -0.00277 D77 0.62984 0.01452 0.01840 0.02787 0.04794 0.67778 D78 2.56043 0.01106 0.01711 0.02536 0.04303 2.60346 D79 -1.34497 -0.00584 0.02400 -0.03269 -0.00632 -1.35130 D80 -0.81430 0.00124 -0.01130 0.01363 -0.00269 -0.81699 D81 -2.73082 -0.00508 -0.01127 -0.00585 -0.01784 -2.74866 D82 1.05282 0.00420 -0.00603 0.01482 0.00938 1.06220 Item Value Threshold Converged? Maximum Force 0.098001 0.000450 NO RMS Force 0.015207 0.000300 NO Maximum Displacement 0.734003 0.001800 NO RMS Displacement 0.100610 0.001200 NO Predicted change in Energy=-7.505808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320360 0.394232 0.248317 2 6 0 -0.817406 0.312651 0.037787 3 6 0 -1.705069 2.710697 0.121135 4 6 0 -2.790963 1.671892 0.346227 5 1 0 -2.955666 -0.228085 -0.382704 6 1 0 -3.713316 1.819652 -0.186047 7 6 0 -0.385847 1.017256 -1.296178 8 1 0 0.717531 0.987872 -1.304359 9 6 0 -0.955556 2.511047 -1.265437 10 1 0 -0.184250 3.285135 -1.276052 11 1 0 -2.093856 3.733411 0.200238 12 1 0 -0.444483 -0.717867 0.039088 13 6 0 -0.645184 2.518071 1.225457 14 1 0 0.164069 3.252609 1.113466 15 1 0 -1.119347 2.716431 2.190450 16 6 0 -0.126978 1.072325 1.189199 17 1 0 0.962412 1.031646 1.057708 18 1 0 -0.348603 0.574157 2.137609 19 8 0 -0.714282 0.428493 -2.497359 20 8 0 -1.582576 2.711134 -2.545905 21 6 0 -2.377084 1.734783 -3.075375 22 1 0 -2.455433 1.830579 -4.153142 23 1 0 -3.246724 1.456380 -2.512471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519819 0.000000 3 C 2.400161 2.558422 0.000000 4 C 1.365090 2.416113 1.519523 0.000000 5 H 1.090449 2.245298 3.233309 2.041661 0.000000 6 H 2.039809 3.272224 2.218417 1.075120 2.192243 7 C 2.552639 1.569132 2.572328 2.985068 2.998213 8 H 3.462946 2.147862 3.296840 3.937239 3.977483 9 C 2.938546 2.559380 1.588777 2.582705 3.504640 10 H 3.904355 3.311000 2.143595 3.468328 4.563062 11 H 3.347198 3.654766 1.096975 2.181085 4.095850 12 H 2.190766 1.095920 3.653884 3.363221 2.593036 13 C 2.876058 2.510796 1.542722 2.468488 3.932668 14 H 3.884738 3.280813 2.184506 3.437955 4.907800 15 H 3.256827 3.240877 2.150620 2.699355 4.320111 16 C 2.481128 1.542577 2.513046 2.857779 3.487610 17 H 3.440640 2.173693 3.288136 3.873492 4.360395 18 H 2.736718 2.167352 3.235889 3.221676 3.713805 19 O 3.181100 2.539886 3.612012 3.734251 3.150661 20 O 3.704058 3.607447 2.669851 3.302220 3.899208 21 C 3.584303 3.761229 3.409060 3.447117 3.382024 22 H 4.631866 4.748803 4.427990 4.514652 4.324874 23 H 3.099719 3.703177 3.299377 2.902812 2.730942 6 7 8 9 10 6 H 0.000000 7 C 3.598371 0.000000 8 H 4.644877 1.103800 0.000000 9 C 3.041109 1.599039 2.262918 0.000000 10 H 3.973670 2.276911 2.468082 1.092812 0.000000 11 H 2.536600 3.540346 4.207813 2.222184 2.454990 12 H 4.144268 2.190212 2.462655 3.519783 4.221533 13 C 3.448705 2.945904 3.255529 2.510167 2.656764 14 H 4.333152 3.332506 3.358754 2.731786 2.414990 15 H 3.630513 3.947378 4.309957 3.465857 3.635170 16 C 3.913006 2.499429 2.634038 2.963394 3.313196 17 H 4.902072 2.712709 2.375130 3.356223 3.440854 18 H 4.274568 3.462459 3.626975 3.962406 4.362281 19 O 4.033818 1.377442 1.945827 2.431641 3.151655 20 O 3.302078 2.421405 3.130745 1.439717 1.974163 21 C 3.184483 2.765034 3.642941 2.428828 3.232597 22 H 4.161758 3.620348 4.346656 3.324380 3.943558 23 H 2.400400 3.139556 4.170654 2.813692 3.775159 11 12 13 14 15 11 H 0.000000 12 H 4.749766 0.000000 13 C 2.150994 3.452397 0.000000 14 H 2.482615 4.158040 1.098626 0.000000 15 H 2.438208 4.108309 1.093338 1.759130 0.000000 16 C 3.453698 2.151360 1.536240 2.200927 2.165730 17 H 4.168400 2.465306 2.195897 2.360749 2.907804 18 H 4.096364 2.466234 2.167668 2.913041 2.277318 19 O 4.483607 2.796515 4.269716 4.667460 5.232045 20 O 2.974518 4.442465 3.890906 4.090838 4.758956 21 C 3.847645 4.410252 4.702146 5.129098 5.502222 22 H 4.764810 5.302197 5.716552 6.051538 6.543012 23 H 3.724616 4.369252 4.676249 5.292198 5.313278 16 17 18 19 20 16 C 0.000000 17 H 1.098050 0.000000 18 H 1.093971 1.759046 0.000000 19 O 3.788160 3.976631 4.651652 0.000000 20 O 4.330758 4.720558 5.293833 2.442692 0.000000 21 C 4.867076 5.359945 5.712880 2.192124 1.365593 22 H 5.876841 6.282747 6.752102 2.781918 2.029893 23 H 4.856200 5.535648 5.549835 2.733138 2.084446 21 22 23 21 C 0.000000 22 H 1.084848 0.000000 23 H 1.072680 1.859561 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773872 0.380637 1.615909 2 6 0 -0.890960 1.202578 0.342899 3 6 0 -0.668425 -1.310067 -0.084436 4 6 0 -0.708026 -0.964818 1.394815 5 1 0 -0.053279 0.707254 2.366339 6 1 0 0.014193 -1.456607 2.021255 7 6 0 0.353589 0.995722 -0.590099 8 1 0 0.126226 1.551244 -1.516422 9 6 0 0.516437 -0.574381 -0.845411 10 1 0 0.400616 -0.872881 -1.890266 11 1 0 -0.613867 -2.392949 -0.251000 12 1 0 -1.021011 2.272799 0.539757 13 6 0 -1.980329 -0.797557 -0.713905 14 1 0 -2.007150 -1.028756 -1.787593 15 1 0 -2.812136 -1.338217 -0.254371 16 6 0 -2.124553 0.707098 -0.439591 17 1 0 -2.229135 1.283799 -1.368134 18 1 0 -3.027320 0.892596 0.149793 19 8 0 1.567259 1.524151 -0.209161 20 8 0 1.908858 -0.859982 -0.616548 21 6 0 2.547003 -0.318265 0.462414 22 1 0 3.620217 -0.280402 0.308549 23 1 0 2.168509 -0.576914 1.432200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9231325 1.0863301 0.9937401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.8978703172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.26D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 0.033220 -0.010389 -0.006738 Ang= 4.06 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=164758057. 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) = -500.453387919 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0099 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 0.005055744 0.026055288 -0.038513656 2 6 -0.003217964 -0.014283971 0.019423581 3 6 -0.012379926 0.011202693 0.008600350 4 6 0.024153737 -0.016603288 -0.039797628 5 1 -0.001675967 -0.018264024 0.019155668 6 1 -0.020124468 0.009387999 0.013892962 7 6 -0.004140665 -0.005256899 -0.024167858 8 1 0.001852465 0.012511871 0.005923235 9 6 0.005306699 -0.004771656 0.008101849 10 1 0.002877490 -0.002661457 -0.001035024 11 1 -0.000237593 0.000048341 -0.004346556 12 1 -0.001846773 -0.000334655 -0.004442606 13 6 0.004570814 0.006858238 -0.000453004 14 1 0.000092604 -0.001047739 -0.000353404 15 1 -0.000929500 0.002765794 -0.000440991 16 6 0.005214533 -0.004699050 0.001223449 17 1 -0.000668292 0.000897276 -0.000132223 18 1 0.000850834 -0.001656836 -0.000132104 19 8 -0.044465298 0.006342145 -0.000016235 20 8 -0.030593496 -0.002943938 -0.001967269 21 6 0.071394209 0.014966762 0.033479110 22 1 0.003231932 -0.005236171 -0.000776169 23 1 -0.004321118 -0.013276723 0.006774522 ------------------------------------------------------------------- Cartesian Forces: Max 0.071394209 RMS 0.016054453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040221220 RMS 0.007607506 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.05D-02 DEPred=-7.51D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 8.4853D-01 1.7588D+00 Trust test= 1.07D+00 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00741 0.00809 0.01399 0.01620 Eigenvalues --- 0.02106 0.02151 0.02854 0.03185 0.03652 Eigenvalues --- 0.04082 0.04497 0.04732 0.04764 0.04964 Eigenvalues --- 0.05040 0.05139 0.05175 0.05676 0.06186 Eigenvalues --- 0.06733 0.07104 0.07489 0.07761 0.07842 Eigenvalues --- 0.08000 0.08131 0.08637 0.08848 0.09341 Eigenvalues --- 0.09762 0.10053 0.10602 0.11405 0.12362 Eigenvalues --- 0.13084 0.14950 0.17891 0.18783 0.22278 Eigenvalues --- 0.24343 0.26061 0.26860 0.27348 0.27684 Eigenvalues --- 0.29361 0.29520 0.29853 0.30989 0.31461 Eigenvalues --- 0.31481 0.31572 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.32265 0.32877 0.36909 Eigenvalues --- 0.37218 0.37691 0.40974 RFO step: Lambda=-3.44939660D-02 EMin= 4.91695941D-03 Quartic linear search produced a step of 0.66712. Iteration 1 RMS(Cart)= 0.08533565 RMS(Int)= 0.02628650 Iteration 2 RMS(Cart)= 0.02244493 RMS(Int)= 0.00879695 Iteration 3 RMS(Cart)= 0.00977704 RMS(Int)= 0.00354108 Iteration 4 RMS(Cart)= 0.00004905 RMS(Int)= 0.00354099 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00354099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87204 -0.00559 -0.01286 -0.01340 -0.02667 2.84538 R2 2.57965 -0.00004 -0.06354 0.05446 -0.00831 2.57134 R3 2.06065 0.00031 -0.00541 0.00353 -0.00188 2.05877 R4 2.96523 -0.00349 -0.01071 0.00525 -0.00560 2.95963 R5 2.07099 -0.00032 -0.00583 0.00254 -0.00330 2.06769 R6 2.91505 0.00307 0.01294 -0.00001 0.01265 2.92770 R7 2.87148 -0.00166 0.00300 -0.01138 -0.00737 2.86411 R8 3.00235 -0.01552 -0.03380 -0.02801 -0.06152 2.94084 R9 2.07298 -0.00018 -0.00590 0.00360 -0.00229 2.07069 R10 2.91532 0.00281 0.01305 -0.00300 0.00966 2.92498 R11 2.03168 0.01168 0.04139 -0.01352 0.02787 2.05955 R12 2.08588 0.00147 -0.00343 0.00854 0.00510 2.09098 R13 3.02175 0.00075 0.00872 -0.01803 -0.01738 3.00437 R14 2.60299 -0.01048 -0.04561 0.01966 -0.03014 2.57285 R15 2.06512 0.00015 -0.00811 0.00821 0.00010 2.06522 R16 2.72067 -0.01867 -0.04980 -0.01672 -0.06711 2.65356 R17 2.07610 -0.00059 -0.00479 0.00048 -0.00431 2.07179 R18 2.06611 0.00051 -0.00660 0.00719 0.00059 2.06670 R19 2.90307 0.00733 0.02269 0.00823 0.02995 2.93302 R20 2.07501 -0.00068 -0.00557 0.00133 -0.00424 2.07077 R21 2.06731 0.00047 -0.00638 0.00675 0.00037 2.06767 R22 4.14251 -0.04022 -0.12645 -0.40035 -0.52091 3.62160 R23 2.58060 -0.03368 -0.17944 0.03956 -0.13341 2.44719 R24 2.05007 0.00007 -0.00029 0.00295 0.00265 2.05272 R25 2.02707 0.01051 0.03516 -0.00536 0.02980 2.05687 A1 1.98350 0.00165 0.01496 -0.00045 0.01253 1.99604 A2 2.05483 0.00210 0.02797 0.01427 0.03152 2.08635 A3 1.95498 0.00632 0.01549 0.07530 0.08123 2.03621 A4 1.94511 -0.01021 -0.04528 -0.02500 -0.06961 1.87550 A5 1.96797 0.00099 0.00623 0.00088 0.00551 1.97348 A6 1.88892 0.00717 0.02988 0.00172 0.03214 1.92106 A7 1.90674 0.00364 0.01311 0.00515 0.01804 1.92479 A8 1.86535 -0.00023 0.00086 0.00680 0.00751 1.87286 A9 1.88587 -0.00114 -0.00341 0.01191 0.00781 1.89368 A10 1.96113 -0.00955 -0.04478 -0.01687 -0.06040 1.90073 A11 1.95347 0.00290 0.01724 0.00504 0.02026 1.97373 A12 1.87504 0.00700 0.03200 0.00201 0.03318 1.90821 A13 1.92547 0.00241 0.00433 0.01514 0.01987 1.94534 A14 1.85973 -0.00150 -0.00356 -0.01550 -0.01869 1.84104 A15 1.88418 -0.00105 -0.00329 0.00978 0.00563 1.88981 A16 1.96369 0.00218 0.01647 0.00394 0.01878 1.98248 A17 1.97021 0.00500 0.00941 0.07250 0.06937 2.03958 A18 2.03285 0.00434 0.04137 0.01849 0.04888 2.08173 A19 1.84343 0.00410 0.01371 0.00746 0.01899 1.86242 A20 1.88090 -0.00096 0.00054 -0.00594 -0.00539 1.87551 A21 2.07582 -0.01185 -0.03723 -0.02178 -0.05408 2.02175 A22 1.96184 -0.00763 -0.02050 -0.05498 -0.07296 1.88888 A23 1.79313 0.00777 0.02445 0.06228 0.08956 1.88269 A24 1.90828 0.00799 0.01736 0.00944 0.01963 1.92791 A25 1.87785 0.00526 0.00659 0.03392 0.03996 1.91781 A26 1.82599 0.00319 0.01890 0.01323 0.03153 1.85751 A27 2.15709 -0.01202 -0.04676 -0.02255 -0.06846 2.08863 A28 1.99333 -0.00164 0.00282 -0.01139 -0.00897 1.98436 A29 1.84201 0.00164 0.02030 -0.05967 -0.04328 1.79873 A30 1.77247 0.00309 -0.00171 0.04639 0.04744 1.81991 A31 1.92795 0.00016 0.00432 -0.01150 -0.00678 1.92117 A32 1.88724 -0.00091 -0.00626 0.00178 -0.00397 1.88328 A33 1.90960 -0.00046 -0.00281 0.00723 0.00288 1.91248 A34 1.86306 -0.00027 -0.00343 0.00384 0.00014 1.86320 A35 1.95879 0.00105 0.00633 -0.00685 0.00003 1.95882 A36 1.91544 0.00037 0.00145 0.00577 0.00752 1.92296 A37 1.90721 -0.00034 -0.00322 0.00957 0.00493 1.91214 A38 1.91391 0.00068 0.00590 -0.00808 -0.00164 1.91228 A39 1.90940 -0.00086 -0.00561 0.00161 -0.00369 1.90571 A40 1.95234 0.00040 0.00516 -0.00708 -0.00174 1.95060 A41 1.91745 0.00029 0.00093 -0.00011 0.00143 1.91888 A42 1.86287 -0.00019 -0.00329 0.00398 0.00047 1.86334 A43 1.72753 -0.01841 -0.07104 0.03877 -0.03086 1.69667 A44 2.09308 -0.02187 -0.09025 -0.01612 -0.10063 1.99245 A45 1.45302 0.02824 0.10366 0.07269 0.18682 1.63984 A46 1.94912 -0.01035 -0.02901 -0.04567 -0.08640 1.86272 A47 1.89856 -0.01514 -0.03615 -0.10146 -0.14517 1.75339 A48 1.94344 -0.00459 -0.04039 0.06103 0.01857 1.96201 A49 2.04180 0.00385 0.00147 0.04481 0.05009 2.09188 A50 2.07797 0.00273 0.02035 -0.02390 -0.01562 2.06235 D1 -1.06761 -0.00259 -0.01107 -0.00412 -0.01433 -1.08193 D2 3.06377 -0.00036 0.00203 0.00744 0.00933 3.07310 D3 0.97866 -0.00433 -0.01644 -0.00910 -0.02648 0.95217 D4 1.26808 0.01165 0.05540 0.13055 0.18730 1.45538 D5 -0.88373 0.01388 0.06850 0.14212 0.21096 -0.67277 D6 -2.96884 0.00991 0.05002 0.12557 0.17514 -2.79370 D7 0.07133 -0.00148 -0.01090 -0.00617 -0.01703 0.05430 D8 2.41574 0.01202 0.07009 0.09684 0.16941 2.58515 D9 -2.31044 -0.01309 -0.08004 -0.10719 -0.19070 -2.50114 D10 0.03397 0.00041 0.00096 -0.00418 -0.00426 0.02971 D11 3.04883 -0.00123 0.00420 -0.02852 -0.02354 3.02529 D12 0.94843 0.00598 0.02049 0.03475 0.05412 1.00255 D13 -1.23429 0.00503 0.02554 0.04402 0.07234 -1.16196 D14 -1.04805 -0.00452 -0.01050 -0.04128 -0.05166 -1.09970 D15 3.13474 0.00270 0.00579 0.02199 0.02601 -3.12244 D16 0.95201 0.00175 0.01084 0.03126 0.04422 0.99624 D17 0.98834 -0.00411 -0.00739 -0.02090 -0.02855 0.95979 D18 -1.11206 0.00310 0.00890 0.04237 0.04911 -1.06295 D19 2.98840 0.00215 0.01395 0.05164 0.06733 3.05573 D20 -0.99178 0.00581 0.03149 0.01003 0.04105 -0.95072 D21 -3.13754 0.00509 0.02337 0.01783 0.04106 -3.09648 D22 1.10811 0.00542 0.02716 0.01674 0.04355 1.15166 D23 1.10514 -0.00253 -0.00515 -0.01485 -0.02011 1.08504 D24 -1.04062 -0.00324 -0.01327 -0.00705 -0.02010 -1.06072 D25 -3.07816 -0.00291 -0.00948 -0.00814 -0.01761 -3.09576 D26 -3.12787 0.00103 0.00889 0.00083 0.00932 -3.11856 D27 1.00955 0.00031 0.00077 0.00863 0.00933 1.01887 D28 -1.02799 0.00065 0.00455 0.00755 0.01182 -1.01617 D29 0.96206 0.00397 0.02561 -0.01081 0.01470 0.97676 D30 -1.35197 -0.01032 -0.04048 -0.14356 -0.18613 -1.53809 D31 3.13988 0.00204 0.01008 0.00018 0.00974 -3.13356 D32 0.82586 -0.01226 -0.05601 -0.13257 -0.19109 0.63477 D33 -1.07788 0.00681 0.03391 0.01628 0.05129 -1.02659 D34 2.89128 -0.00748 -0.03218 -0.11648 -0.14953 2.74174 D35 -0.97293 0.00039 0.00192 0.02969 0.03145 -0.94149 D36 -3.09916 -0.00206 -0.01414 0.01878 0.00193 -3.09723 D37 1.17782 -0.00175 -0.00025 -0.04126 -0.04492 1.13289 D38 3.11710 0.00189 0.01012 0.02403 0.03511 -3.13097 D39 0.99088 -0.00057 -0.00595 0.01312 0.00558 0.99646 D40 -1.01533 -0.00026 0.00794 -0.04692 -0.04127 -1.05660 D41 1.07613 0.00272 0.01376 0.01331 0.02889 1.10502 D42 -1.05009 0.00027 -0.00231 0.00240 -0.00064 -1.05073 D43 -3.05630 0.00058 0.01158 -0.05764 -0.04749 -3.10379 D44 -3.13461 -0.00612 -0.03010 -0.01791 -0.04783 3.10074 D45 -1.10175 -0.00688 -0.03545 -0.01861 -0.05364 -1.15539 D46 0.98381 -0.00724 -0.03907 -0.00644 -0.04526 0.93855 D47 1.04330 0.00220 0.00706 0.00923 0.01601 1.05931 D48 3.07615 0.00144 0.00171 0.00853 0.01020 3.08635 D49 -1.12147 0.00108 -0.00192 0.02070 0.01858 -1.10288 D50 -1.02494 0.00071 0.00559 -0.00530 -0.00013 -1.02507 D51 1.00791 -0.00005 0.00024 -0.00600 -0.00594 1.00198 D52 3.09348 -0.00041 -0.00339 0.00618 0.00245 3.09593 D53 0.02481 -0.00354 -0.01408 -0.03777 -0.05261 -0.02780 D54 2.04333 0.00290 0.01475 -0.00582 0.00847 2.05180 D55 -2.30831 0.00677 0.02561 0.00921 0.03556 -2.27275 D56 -1.99931 -0.00368 -0.01969 -0.01256 -0.03368 -2.03299 D57 0.01921 0.00275 0.00914 0.01940 0.02740 0.04661 D58 1.95075 0.00663 0.01999 0.03443 0.05449 2.00524 D59 2.30435 -0.01367 -0.04880 -0.06327 -0.11162 2.19273 D60 -1.96032 -0.00724 -0.01997 -0.03131 -0.05054 -2.01085 D61 -0.02877 -0.00336 -0.00911 -0.01628 -0.02345 -0.05222 D62 1.81333 0.00004 -0.00199 -0.01237 -0.00943 1.80390 D63 -2.44298 0.00464 0.01481 0.03087 0.04860 -2.39438 D64 -0.35612 0.00363 0.01127 0.00481 0.02299 -0.33313 D65 -1.40064 -0.00627 -0.00687 -0.05437 -0.06528 -1.46592 D66 0.76611 -0.00655 -0.01370 -0.08258 -0.09797 0.66814 D67 2.85047 -0.00638 -0.00359 -0.09842 -0.10553 2.74494 D68 0.02407 -0.00030 -0.00136 -0.00431 -0.00577 0.01830 D69 2.14678 0.00060 0.00725 -0.01259 -0.00559 2.14118 D70 -2.07088 0.00080 0.00698 -0.01214 -0.00517 -2.07605 D71 -2.12249 -0.00089 -0.00919 0.00992 0.00083 -2.12166 D72 0.00021 0.00001 -0.00058 0.00164 0.00100 0.00122 D73 2.06574 0.00021 -0.00085 0.00209 0.00143 2.06717 D74 2.09218 -0.00146 -0.00983 0.00563 -0.00435 2.08782 D75 -2.06830 -0.00057 -0.00122 -0.00265 -0.00418 -2.07248 D76 -0.00277 -0.00036 -0.00149 -0.00220 -0.00376 -0.00653 D77 0.67778 0.00484 0.03198 -0.03470 -0.00218 0.67560 D78 2.60346 0.01042 0.02870 0.05765 0.07625 2.67971 D79 -1.35130 -0.00775 -0.00422 -0.10175 -0.09101 -1.44231 D80 -0.81699 -0.00073 -0.00179 0.02703 0.01606 -0.80093 D81 -2.74866 -0.00005 -0.01190 0.04767 0.02939 -2.71927 D82 1.06220 -0.00355 0.00626 -0.04908 -0.04011 1.02209 Item Value Threshold Converged? Maximum Force 0.040221 0.000450 NO RMS Force 0.007608 0.000300 NO Maximum Displacement 0.512232 0.001800 NO RMS Displacement 0.094823 0.001200 NO Predicted change in Energy=-5.736031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329629 0.429349 0.100410 2 6 0 -0.833029 0.317625 -0.021508 3 6 0 -1.702115 2.754260 0.092145 4 6 0 -2.791000 1.705550 0.200066 5 1 0 -2.965956 -0.280866 -0.426465 6 1 0 -3.771775 1.909511 -0.229221 7 6 0 -0.413425 1.047233 -1.342301 8 1 0 0.692820 1.064598 -1.358492 9 6 0 -0.932871 2.546646 -1.244641 10 1 0 -0.132436 3.290582 -1.259377 11 1 0 -2.081512 3.778356 0.181464 12 1 0 -0.479744 -0.717899 -0.031545 13 6 0 -0.656833 2.524560 1.210360 14 1 0 0.158703 3.251465 1.118240 15 1 0 -1.143798 2.717107 2.170498 16 6 0 -0.147111 1.059687 1.152844 17 1 0 0.940905 1.012607 1.031223 18 1 0 -0.382445 0.545587 2.089602 19 8 0 -0.839203 0.470479 -2.499770 20 8 0 -1.599909 2.731571 -2.466383 21 6 0 -2.265481 1.696183 -2.868875 22 1 0 -2.411795 1.690597 -3.945212 23 1 0 -3.051331 1.279712 -2.241409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505708 0.000000 3 C 2.408122 2.589482 0.000000 4 C 1.360692 2.410203 1.515622 0.000000 5 H 1.089456 2.252012 3.328399 2.090215 0.000000 6 H 2.092683 3.348653 2.258400 1.089866 2.342221 7 C 2.476900 1.566170 2.575325 2.909491 3.019605 8 H 3.415719 2.161877 3.270324 3.870003 4.008191 9 C 2.871069 2.544515 1.556224 2.499452 3.577383 10 H 3.855300 3.295698 2.139660 3.422026 4.634417 11 H 3.359163 3.684639 1.095761 2.190945 4.198702 12 H 2.180749 1.094176 3.683121 3.356882 2.555037 13 C 2.901749 2.533596 1.547831 2.499227 3.985180 14 H 3.897706 3.299996 2.182367 3.454510 4.962556 15 H 3.305344 3.264810 2.152360 2.760276 4.364897 16 C 2.503663 1.549272 2.532725 2.883586 3.498169 17 H 3.450072 2.176715 3.301632 3.885628 4.365947 18 H 2.786023 2.170664 3.257238 3.273682 3.699750 19 O 2.997332 2.482979 3.560659 3.553031 3.063689 20 O 3.524365 3.520320 2.560669 3.095379 3.886145 21 C 3.228875 3.472727 3.194455 3.113624 3.219433 22 H 4.238461 4.446685 4.235006 4.162614 4.071282 23 H 2.593856 3.282443 3.072483 2.491970 2.395143 6 7 8 9 10 6 H 0.000000 7 C 3.641564 0.000000 8 H 4.682066 1.106500 0.000000 9 C 3.081622 1.589843 2.202794 0.000000 10 H 4.026583 2.262399 2.376105 1.092866 0.000000 11 H 2.553083 3.544490 4.175268 2.206866 2.472417 12 H 4.216614 2.199584 2.512567 3.512005 4.206675 13 C 3.486193 2.959361 3.248392 2.470569 2.638444 14 H 4.366365 3.352645 3.346918 2.696573 2.395695 15 H 3.649264 3.957484 4.307867 3.425890 3.621571 16 C 3.971208 2.509348 2.648078 2.928549 3.285715 17 H 4.960092 2.732952 2.403120 3.323232 3.404127 18 H 4.327215 3.468511 3.648962 3.927389 4.337415 19 O 3.978214 1.361495 2.000648 2.427878 3.160866 20 O 3.224544 2.346977 3.043489 1.404205 1.980615 21 C 3.046671 2.486297 3.381080 2.266555 3.111667 22 H 3.963088 3.344032 4.089210 3.195798 3.868998 23 H 2.228136 2.796604 3.852854 2.662056 3.678034 11 12 13 14 15 11 H 0.000000 12 H 4.777797 0.000000 13 C 2.158782 3.476669 0.000000 14 H 2.484698 4.181563 1.096346 0.000000 15 H 2.441683 4.133912 1.093652 1.757639 0.000000 16 C 3.475147 2.161766 1.552089 2.213281 2.185417 17 H 4.184072 2.478381 2.207002 2.373161 2.923911 18 H 4.120511 2.470856 2.182817 2.925434 2.302542 19 O 4.435583 2.762895 4.244711 4.671155 5.191486 20 O 2.887698 4.368301 3.801406 4.026478 4.659283 21 C 3.697818 4.131233 4.462523 4.918602 5.262674 22 H 4.636516 4.985024 5.509565 5.889169 6.329570 23 H 3.613044 3.935354 4.381550 5.047709 5.016943 16 17 18 19 20 16 C 0.000000 17 H 1.095805 0.000000 18 H 1.094165 1.757706 0.000000 19 O 3.764007 3.991316 4.612658 0.000000 20 O 4.243186 4.652292 5.197860 2.385859 0.000000 21 C 4.589863 5.094993 5.427356 1.916469 1.294996 22 H 5.614002 6.038641 6.469026 2.459885 1.982353 23 H 4.472568 5.169083 5.139996 2.369624 2.065220 21 22 23 21 C 0.000000 22 H 1.086251 0.000000 23 H 1.088449 1.865684 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595168 0.579417 1.539075 2 6 0 -0.809432 1.264446 0.215449 3 6 0 -0.677619 -1.316821 0.057003 4 6 0 -0.563892 -0.779134 1.469472 5 1 0 0.044493 1.045500 2.287750 6 1 0 0.075710 -1.294299 2.185937 7 6 0 0.400769 0.893565 -0.706911 8 1 0 0.172381 1.300274 -1.710290 9 6 0 0.451457 -0.691938 -0.812791 10 1 0 0.304314 -1.069251 -1.827847 11 1 0 -0.659611 -2.411477 0.011208 12 1 0 -0.899209 2.351276 0.304674 13 6 0 -2.003748 -0.826354 -0.572762 14 1 0 -2.079130 -1.174086 -1.609766 15 1 0 -2.828288 -1.290131 -0.024020 16 6 0 -2.090712 0.719471 -0.463938 17 1 0 -2.213609 1.189604 -1.446109 18 1 0 -2.962729 1.003114 0.132996 19 8 0 1.611511 1.383874 -0.323025 20 8 0 1.793991 -0.986388 -0.525222 21 6 0 2.312094 -0.245857 0.402245 22 1 0 3.393796 -0.182522 0.325744 23 1 0 1.865367 -0.228665 1.394646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9667860 1.1676710 1.0592875 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.4906158746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998252 0.056114 -0.012275 0.013917 Ang= 6.78 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=164758057. 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) = -500.510027076 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.002836808 0.021750848 -0.020272373 2 6 0.001461227 -0.005593900 0.013394509 3 6 -0.006621466 0.002515302 0.009275938 4 6 0.009707921 -0.015644206 -0.025881167 5 1 -0.000640435 -0.010394042 0.015669204 6 1 -0.005322019 0.005320074 0.015049208 7 6 0.016619337 0.001843549 0.009640742 8 1 -0.000142788 0.002857297 0.001401143 9 6 0.015090660 -0.003401846 0.014690337 10 1 0.002764933 -0.001387812 -0.001506340 11 1 -0.001175046 -0.000188620 -0.004214488 12 1 -0.001213968 -0.000623508 -0.004189542 13 6 -0.000168305 -0.001346301 0.001988755 14 1 0.000950879 -0.000495714 -0.000760144 15 1 0.000219346 0.001116753 0.000461521 16 6 -0.002240638 0.000062260 0.000694366 17 1 0.000429776 0.000958637 -0.000719011 18 1 0.000578810 -0.000730522 0.000138064 19 8 -0.051889313 0.020495725 -0.016717434 20 8 -0.005554467 0.043265741 0.003796988 21 6 0.029763352 -0.057571880 -0.007774592 22 1 -0.001496283 -0.002595527 -0.000946927 23 1 0.001715296 -0.000212307 -0.003218757 ------------------------------------------------------------------- Cartesian Forces: Max 0.057571880 RMS 0.013928195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041165458 RMS 0.005561834 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.66D-02 DEPred=-5.74D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7239D+00 Trust test= 9.87D-01 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.00678 0.00798 0.01090 0.01347 Eigenvalues --- 0.01611 0.02108 0.02469 0.03073 0.03394 Eigenvalues --- 0.03774 0.04487 0.04628 0.04842 0.04917 Eigenvalues --- 0.04993 0.05081 0.05204 0.05748 0.06359 Eigenvalues --- 0.07160 0.07351 0.07834 0.07883 0.08040 Eigenvalues --- 0.08306 0.08624 0.08731 0.09032 0.09382 Eigenvalues --- 0.10024 0.10718 0.11379 0.11437 0.12388 Eigenvalues --- 0.13695 0.14123 0.17466 0.18925 0.23974 Eigenvalues --- 0.25924 0.26795 0.27262 0.27642 0.28791 Eigenvalues --- 0.29424 0.29847 0.30733 0.31062 0.31462 Eigenvalues --- 0.31481 0.31574 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31601 0.32264 0.33664 0.37063 Eigenvalues --- 0.37232 0.37742 0.52901 RFO step: Lambda=-3.96211696D-02 EMin= 4.89815784D-03 Quartic linear search produced a step of 0.56423. Iteration 1 RMS(Cart)= 0.04578049 RMS(Int)= 0.03621688 Iteration 2 RMS(Cart)= 0.02368654 RMS(Int)= 0.01693837 Iteration 3 RMS(Cart)= 0.02008835 RMS(Int)= 0.00377625 Iteration 4 RMS(Cart)= 0.00015661 RMS(Int)= 0.00377480 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00377480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84538 0.00094 -0.01505 0.00271 -0.01183 2.83355 R2 2.57134 -0.00748 -0.00469 -0.04119 -0.04379 2.52754 R3 2.05877 -0.00043 -0.00106 -0.00062 -0.00167 2.05710 R4 2.95963 0.00308 -0.00316 0.01303 0.01038 2.97001 R5 2.06769 0.00024 -0.00186 0.00131 -0.00055 2.06714 R6 2.92770 -0.00105 0.00714 -0.00149 0.00514 2.93284 R7 2.86411 0.00025 -0.00416 -0.00083 -0.00377 2.86034 R8 2.94084 0.00193 -0.03471 0.00701 -0.02860 2.91224 R9 2.07069 -0.00011 -0.00129 -0.00024 -0.00154 2.06915 R10 2.92498 0.00154 0.00545 0.00724 0.01225 2.93723 R11 2.05955 -0.00014 0.01572 0.00978 0.02550 2.08505 R12 2.09098 -0.00012 0.00288 -0.00151 0.00137 2.09235 R13 3.00437 0.00153 -0.00980 -0.00058 -0.01580 2.98856 R14 2.57285 0.01848 -0.01700 0.04390 0.02230 2.59515 R15 2.06522 0.00110 0.00006 0.00257 0.00263 2.06785 R16 2.65356 0.01588 -0.03786 0.03329 -0.00286 2.65070 R17 2.07179 0.00044 -0.00243 0.00229 -0.00014 2.07166 R18 2.06670 0.00050 0.00033 0.00114 0.00148 2.06818 R19 2.93302 -0.00179 0.01690 -0.00335 0.01212 2.94515 R20 2.07077 0.00047 -0.00239 0.00206 -0.00033 2.07044 R21 2.06767 0.00034 0.00021 0.00068 0.00088 2.06855 R22 3.62160 -0.04117 -0.29391 -0.38009 -0.67356 2.94804 R23 2.44719 0.03446 -0.07527 0.16676 0.09943 2.54662 R24 2.05272 0.00115 0.00150 0.00175 0.00325 2.05596 R25 2.05687 -0.00301 0.01681 -0.00420 0.01261 2.06948 A1 1.99604 0.00092 0.00707 0.00540 0.01128 2.00732 A2 2.08635 0.00055 0.01779 0.01944 0.02203 2.10838 A3 2.03621 0.00281 0.04583 0.02698 0.05971 2.09592 A4 1.87550 -0.00021 -0.03928 0.00823 -0.02992 1.84558 A5 1.97348 -0.00014 0.00311 -0.00475 -0.00304 1.97044 A6 1.92106 0.00017 0.01813 -0.00119 0.01740 1.93845 A7 1.92479 0.00047 0.01018 0.00331 0.01291 1.93769 A8 1.87286 -0.00110 0.00424 -0.01371 -0.00967 1.86319 A9 1.89368 0.00075 0.00440 0.00742 0.01147 1.90515 A10 1.90073 0.00142 -0.03408 0.01164 -0.02150 1.87923 A11 1.97373 0.00022 0.01143 -0.00042 0.00931 1.98305 A12 1.90821 -0.00037 0.01872 0.00391 0.02257 1.93078 A13 1.94534 -0.00092 0.01121 -0.00529 0.00643 1.95177 A14 1.84104 -0.00135 -0.01055 -0.01808 -0.02873 1.81231 A15 1.88981 0.00088 0.00317 0.00706 0.00950 1.89931 A16 1.98248 0.00142 0.01060 0.00814 0.01630 1.99878 A17 2.03958 0.00295 0.03914 0.03149 0.05410 2.09369 A18 2.08173 0.00062 0.02758 0.02444 0.03561 2.11734 A19 1.86242 -0.00054 0.01071 -0.00089 0.00804 1.87046 A20 1.87551 0.00052 -0.00304 0.00247 -0.00214 1.87337 A21 2.02175 -0.00090 -0.03051 0.00228 -0.02153 2.00021 A22 1.88888 -0.00093 -0.04117 0.00497 -0.03286 1.85602 A23 1.88269 0.00406 0.05053 0.01319 0.06260 1.94530 A24 1.92791 -0.00221 0.01107 -0.02104 -0.01626 1.91164 A25 1.91781 -0.00201 0.02255 -0.00730 0.01589 1.93369 A26 1.85751 0.00101 0.01779 0.00877 0.02641 1.88393 A27 2.08863 0.00318 -0.03862 0.01506 -0.02800 2.06063 A28 1.98436 0.00220 -0.00506 0.01372 0.00570 1.99005 A29 1.79873 -0.00238 -0.02442 -0.01838 -0.04305 1.75567 A30 1.81991 -0.00174 0.02677 -0.01074 0.02051 1.84042 A31 1.92117 -0.00032 -0.00383 0.00120 -0.00218 1.91899 A32 1.88328 0.00033 -0.00224 0.00278 0.00060 1.88388 A33 1.91248 0.00017 0.00162 -0.00117 -0.00042 1.91206 A34 1.86320 0.00004 0.00008 -0.00067 -0.00074 1.86246 A35 1.95882 0.00038 0.00002 -0.00327 -0.00335 1.95547 A36 1.92296 -0.00060 0.00424 0.00141 0.00624 1.92920 A37 1.91214 0.00009 0.00278 -0.00070 0.00112 1.91326 A38 1.91228 0.00020 -0.00092 0.00289 0.00212 1.91439 A39 1.90571 -0.00030 -0.00208 -0.00272 -0.00436 1.90134 A40 1.95060 0.00022 -0.00098 -0.00135 -0.00228 1.94832 A41 1.91888 -0.00033 0.00080 0.00140 0.00272 1.92159 A42 1.86334 0.00011 0.00027 0.00047 0.00058 1.86392 A43 1.69667 0.00999 -0.01741 0.08009 0.06025 1.75692 A44 1.99245 -0.00795 -0.05678 -0.04165 -0.09394 1.89851 A45 1.63984 0.00735 0.10541 0.07420 0.18424 1.82408 A46 1.86272 -0.00039 -0.04875 0.00822 -0.05030 1.81242 A47 1.75339 -0.00506 -0.08191 -0.00773 -0.09496 1.65843 A48 1.96201 0.00247 0.01048 0.00056 0.00986 1.97186 A49 2.09188 -0.00128 0.02826 -0.02695 0.00325 2.09513 A50 2.06235 -0.00194 -0.00881 -0.01670 -0.03431 2.02804 D1 -1.08193 0.00129 -0.00808 0.02501 0.01709 -1.06485 D2 3.07310 0.00094 0.00527 0.01811 0.02330 3.09640 D3 0.95217 -0.00006 -0.01494 0.01270 -0.00227 0.94990 D4 1.45538 0.00928 0.10568 0.11893 0.22421 1.67959 D5 -0.67277 0.00893 0.11903 0.11204 0.23042 -0.44235 D6 -2.79370 0.00793 0.09882 0.10663 0.20485 -2.58885 D7 0.05430 -0.00068 -0.00961 -0.02217 -0.03192 0.02238 D8 2.58515 0.00700 0.09559 0.08233 0.18204 2.76719 D9 -2.50114 -0.00763 -0.10760 -0.11081 -0.22397 -2.72511 D10 0.02971 0.00005 -0.00240 -0.00631 -0.01000 0.01971 D11 3.02529 -0.00137 -0.01328 0.00386 -0.00787 3.01742 D12 1.00255 -0.00028 0.03054 -0.00265 0.02714 1.02970 D13 -1.16196 0.00286 0.04081 0.02147 0.06449 -1.09747 D14 -1.09970 -0.00139 -0.02915 0.00543 -0.02314 -1.12284 D15 -3.12244 -0.00030 0.01467 -0.00107 0.01187 -3.11057 D16 0.99624 0.00283 0.02495 0.02305 0.04922 1.04545 D17 0.95979 -0.00088 -0.01611 0.00814 -0.00797 0.95183 D18 -1.06295 0.00022 0.02771 0.00163 0.02705 -1.03590 D19 3.05573 0.00335 0.03799 0.02575 0.06440 3.12012 D20 -0.95072 0.00163 0.02316 0.00820 0.03043 -0.92030 D21 -3.09648 0.00118 0.02317 0.00846 0.03115 -3.06533 D22 1.15166 0.00110 0.02457 0.00781 0.03175 1.18341 D23 1.08504 0.00085 -0.01134 0.00962 -0.00152 1.08351 D24 -1.06072 0.00039 -0.01134 0.00988 -0.00080 -1.06152 D25 -3.09576 0.00032 -0.00993 0.00923 -0.00020 -3.09597 D26 -3.11856 0.00120 0.00526 0.00994 0.01461 -3.10394 D27 1.01887 0.00074 0.00526 0.01020 0.01533 1.03421 D28 -1.01617 0.00067 0.00667 0.00955 0.01593 -1.00024 D29 0.97676 0.00073 0.00829 0.00792 0.01609 0.99285 D30 -1.53809 -0.00804 -0.10502 -0.10181 -0.20795 -1.74605 D31 -3.13356 0.00076 0.00550 0.00952 0.01476 -3.11880 D32 0.63477 -0.00801 -0.10782 -0.10021 -0.20928 0.42549 D33 -1.02659 0.00176 0.02894 0.02097 0.05004 -0.97655 D34 2.74174 -0.00701 -0.08437 -0.08876 -0.17400 2.56774 D35 -0.94149 0.00242 0.01774 0.02269 0.03893 -0.90256 D36 -3.09723 0.00030 0.00109 0.00481 0.00436 -3.09287 D37 1.13289 -0.00022 -0.02535 0.00241 -0.02538 1.10752 D38 -3.13097 0.00175 0.01981 0.01849 0.03814 -3.09283 D39 0.99646 -0.00036 0.00315 0.00060 0.00358 1.00004 D40 -1.05660 -0.00089 -0.02328 -0.00180 -0.02616 -1.08276 D41 1.10502 0.00196 0.01630 0.02338 0.04036 1.14538 D42 -1.05073 -0.00015 -0.00036 0.00549 0.00579 -1.04493 D43 -3.10379 -0.00067 -0.02679 0.00310 -0.02395 -3.12773 D44 3.10074 -0.00096 -0.02699 -0.01228 -0.03886 3.06189 D45 -1.15539 -0.00090 -0.03027 -0.01086 -0.04058 -1.19597 D46 0.93855 -0.00133 -0.02554 -0.00817 -0.03290 0.90565 D47 1.05931 -0.00171 0.00903 -0.01811 -0.00913 1.05017 D48 3.08635 -0.00165 0.00575 -0.01669 -0.01085 3.07550 D49 -1.10288 -0.00208 0.01048 -0.01401 -0.00318 -1.10606 D50 -1.02507 -0.00035 -0.00007 -0.00582 -0.00597 -1.03103 D51 1.00198 -0.00030 -0.00335 -0.00440 -0.00769 0.99429 D52 3.09593 -0.00073 0.00138 -0.00172 -0.00001 3.09592 D53 -0.02780 -0.00187 -0.02968 -0.01819 -0.04784 -0.07563 D54 2.05180 -0.00055 0.00478 -0.00310 0.00193 2.05373 D55 -2.27275 -0.00301 0.02007 -0.02028 0.00392 -2.26883 D56 -2.03299 -0.00104 -0.01901 -0.02090 -0.04005 -2.07305 D57 0.04661 0.00028 0.01546 -0.00581 0.00971 0.05632 D58 2.00524 -0.00217 0.03075 -0.02298 0.01170 2.01694 D59 2.19273 -0.00414 -0.06298 -0.02783 -0.08681 2.10593 D60 -2.01085 -0.00282 -0.02851 -0.01274 -0.03704 -2.04789 D61 -0.05222 -0.00527 -0.01323 -0.02991 -0.03505 -0.08727 D62 1.80390 -0.00172 -0.00532 0.00403 0.00550 1.80940 D63 -2.39438 0.00001 0.02742 0.01410 0.04862 -2.34576 D64 -0.33313 0.00005 0.01297 0.01607 0.03637 -0.29676 D65 -1.46592 -0.00721 -0.03683 -0.09127 -0.12619 -1.59210 D66 0.66814 -0.00979 -0.05528 -0.10640 -0.15545 0.51268 D67 2.74494 -0.00905 -0.05954 -0.10326 -0.15928 2.58566 D68 0.01830 -0.00056 -0.00325 -0.00499 -0.00789 0.01041 D69 2.14118 -0.00011 -0.00316 -0.00271 -0.00596 2.13523 D70 -2.07605 -0.00005 -0.00292 -0.00207 -0.00490 -2.08095 D71 -2.12166 -0.00053 0.00047 -0.00345 -0.00254 -2.12420 D72 0.00122 -0.00008 0.00057 -0.00118 -0.00060 0.00062 D73 2.06717 -0.00002 0.00080 -0.00053 0.00045 2.06762 D74 2.08782 -0.00042 -0.00246 -0.00145 -0.00361 2.08421 D75 -2.07248 0.00004 -0.00236 0.00083 -0.00167 -2.07416 D76 -0.00653 0.00010 -0.00212 0.00147 -0.00062 -0.00715 D77 0.67560 -0.00343 -0.00123 -0.05315 -0.05741 0.61819 D78 2.67971 0.00179 0.04302 -0.02384 0.00893 2.68864 D79 -1.44231 -0.00302 -0.05135 -0.04293 -0.08296 -1.52527 D80 -0.80093 0.00479 0.00906 0.06969 0.07566 -0.72528 D81 -2.71927 0.00126 0.01658 0.02607 0.03531 -2.68396 D82 1.02209 0.00306 -0.02263 0.10002 0.08038 1.10247 Item Value Threshold Converged? Maximum Force 0.041165 0.000450 NO RMS Force 0.005562 0.000300 NO Maximum Displacement 0.353462 0.001800 NO RMS Displacement 0.078838 0.001200 NO Predicted change in Energy=-4.543158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356687 0.472398 0.041645 2 6 0 -0.867680 0.330881 -0.064072 3 6 0 -1.713226 2.783852 0.101974 4 6 0 -2.799361 1.730440 0.143260 5 1 0 -3.018390 -0.311161 -0.323279 6 1 0 -3.842100 1.971043 -0.125465 7 6 0 -0.458646 1.095339 -1.374957 8 1 0 0.647843 1.117690 -1.408534 9 6 0 -0.929284 2.596292 -1.211500 10 1 0 -0.111508 3.323283 -1.222710 11 1 0 -2.089602 3.806495 0.208984 12 1 0 -0.540783 -0.712398 -0.100012 13 6 0 -0.653418 2.521210 1.208193 14 1 0 0.168605 3.240788 1.117070 15 1 0 -1.126051 2.704521 2.178141 16 6 0 -0.154223 1.047887 1.113024 17 1 0 0.931186 0.997506 0.972474 18 1 0 -0.377946 0.514155 2.042161 19 8 0 -0.985823 0.572129 -2.530064 20 8 0 -1.613683 2.785121 -2.421245 21 6 0 -2.120181 1.602452 -2.822259 22 1 0 -2.255564 1.541908 -3.900072 23 1 0 -2.872447 1.092668 -2.211102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499448 0.000000 3 C 2.400104 2.599920 0.000000 4 C 1.337519 2.394398 1.513628 0.000000 5 H 1.088570 2.259416 3.385764 2.105652 0.000000 6 H 2.116675 3.397216 2.290085 1.103362 2.434355 7 C 2.448955 1.571663 2.570286 2.861343 3.104281 8 H 3.398033 2.173352 3.260733 3.829719 4.081748 9 C 2.849348 2.540172 1.541090 2.466225 3.688711 10 H 3.842782 3.296772 2.147388 3.409924 4.740056 11 H 3.348962 3.694259 1.094948 2.195013 4.254533 12 H 2.172859 1.093885 3.693126 3.335837 2.519797 13 C 2.908538 2.542068 1.554315 2.522790 3.995101 14 H 3.898413 3.307044 2.186435 3.469622 4.984765 15 H 3.325877 3.275431 2.159060 2.808833 4.351137 16 C 2.515927 1.551990 2.542889 2.898805 3.480435 17 H 3.457209 2.180536 3.307826 3.891242 4.357836 18 H 2.814112 2.170172 3.270905 3.308840 3.639835 19 O 2.915974 2.480580 3.514037 3.431802 3.127529 20 O 3.459273 3.483687 2.525182 3.015770 3.995201 21 C 3.087864 3.285307 3.180008 3.044991 3.273163 22 H 4.085488 4.255315 4.225273 4.084091 4.099905 23 H 2.392826 3.034658 3.090990 2.440311 2.357099 6 7 8 9 10 6 H 0.000000 7 C 3.711583 0.000000 8 H 4.747006 1.107225 0.000000 9 C 3.170947 1.581480 2.170810 0.000000 10 H 4.117015 2.259960 2.340040 1.094257 0.000000 11 H 2.559685 3.538256 4.164091 2.197432 2.489197 12 H 4.254432 2.213627 2.544461 3.511946 4.210872 13 C 3.499860 2.956976 3.241976 2.436524 2.616539 14 H 4.386558 3.347625 3.334050 2.653859 2.357931 15 H 3.636140 3.957197 4.304530 3.397072 3.602493 16 C 3.998313 2.506985 2.646968 2.898566 3.261120 17 H 4.993746 2.729769 2.400818 3.284388 3.363819 18 H 4.338374 3.467129 3.650178 3.901996 4.315272 19 O 3.987152 1.373294 2.055317 2.416411 3.168982 20 O 3.301389 2.298737 2.986706 1.402691 1.995654 21 C 3.220801 2.261093 3.145722 2.236180 3.091049 22 H 4.116906 3.131221 3.849350 3.177919 3.865041 23 H 2.462043 2.554521 3.610704 2.652541 3.684474 11 12 13 14 15 11 H 0.000000 12 H 4.786932 0.000000 13 C 2.170945 3.490030 0.000000 14 H 2.498828 4.196688 1.096274 0.000000 15 H 2.453642 4.148235 1.094434 1.757723 0.000000 16 C 3.488968 2.172438 1.558504 2.216540 2.196215 17 H 4.195056 2.498137 2.210929 2.373763 2.932535 18 H 4.138817 2.473834 2.190812 2.930706 2.318589 19 O 4.379708 2.784461 4.228945 4.664336 5.170489 20 O 2.861435 4.332652 3.763585 3.987963 4.625866 21 C 3.747956 3.906872 4.386348 4.841590 5.216019 22 H 4.694704 4.739496 5.442451 5.825333 6.290640 23 H 3.719479 3.626516 4.319306 4.993911 4.991336 16 17 18 19 20 16 C 0.000000 17 H 1.095630 0.000000 18 H 1.094631 1.758319 0.000000 19 O 3.766961 4.015425 4.612821 0.000000 20 O 4.199888 4.603178 5.158132 2.302907 0.000000 21 C 4.433845 4.906811 5.280374 1.560035 1.347612 22 H 5.458097 5.847517 6.316000 2.104670 2.035809 23 H 4.294247 4.961032 4.964621 1.982939 2.119680 21 22 23 21 C 0.000000 22 H 1.087969 0.000000 23 H 1.095123 1.853370 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528491 0.753111 1.451483 2 6 0 -0.737652 1.303285 0.072387 3 6 0 -0.728813 -1.292829 0.212733 4 6 0 -0.538150 -0.581747 1.535260 5 1 0 -0.030593 1.344421 2.217926 6 1 0 -0.056948 -1.083558 2.392020 7 6 0 0.455981 0.755438 -0.790879 8 1 0 0.256237 1.039328 -1.842285 9 6 0 0.391093 -0.823769 -0.736346 10 1 0 0.228283 -1.296778 -1.709564 11 1 0 -0.757054 -2.383824 0.301291 12 1 0 -0.768442 2.396516 0.050427 13 6 0 -2.032335 -0.812367 -0.484318 14 1 0 -2.117889 -1.272592 -1.475625 15 1 0 -2.881792 -1.172617 0.104262 16 6 0 -2.040284 0.744299 -0.559559 17 1 0 -2.130822 1.098258 -1.592478 18 1 0 -2.900246 1.142978 -0.012076 19 8 0 1.697458 1.178227 -0.383546 20 8 0 1.717139 -1.124581 -0.391880 21 6 0 2.218765 -0.105524 0.333346 22 1 0 3.301119 -0.023803 0.259130 23 1 0 1.780685 0.143128 1.305741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0164125 1.1983953 1.0898965 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 679.0842211299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998108 0.058860 0.000153 0.017798 Ang= 7.05 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=164758057. 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) = -500.553129646 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0089 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 -0.002730488 -0.000851208 -0.007425293 2 6 0.006854185 -0.000995885 0.001593168 3 6 -0.000652832 -0.000110573 0.007434917 4 6 -0.009296720 0.005589044 -0.011257241 5 1 0.000608196 -0.005156202 0.010653056 6 1 0.007801521 0.001874980 0.011859866 7 6 0.032466191 0.004892550 0.039623913 8 1 -0.002777560 -0.005339127 -0.004522976 9 6 0.010754255 -0.008659762 0.000134900 10 1 0.003002508 -0.002207999 -0.000606044 11 1 -0.001432417 -0.000432175 -0.003823993 12 1 -0.000519382 -0.000359108 -0.003460587 13 6 -0.004659723 -0.004256854 0.004414142 14 1 0.000396337 -0.000454897 -0.001079782 15 1 0.001124419 -0.000113469 0.000834235 16 6 -0.005135990 0.001856259 0.001518038 17 1 0.000424464 0.000639110 -0.000884350 18 1 0.000568241 -0.000168358 0.000056079 19 8 -0.022649968 0.025124613 -0.018385605 20 8 -0.022099215 0.025573926 -0.007747720 21 6 0.027865962 -0.064147639 -0.008037894 22 1 -0.006366831 0.006305046 -0.000737502 23 1 -0.013545152 0.021397727 -0.010153327 ------------------------------------------------------------------- Cartesian Forces: Max 0.064147639 RMS 0.013330249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027432861 RMS 0.005805286 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.31D-02 DEPred=-4.54D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.4000D+00 3.0532D+00 Trust test= 9.49D-01 RLast= 1.02D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00584 0.00789 0.00838 0.01100 Eigenvalues --- 0.01260 0.02105 0.02704 0.03116 0.03412 Eigenvalues --- 0.03790 0.04431 0.04619 0.04731 0.04944 Eigenvalues --- 0.05053 0.05122 0.05256 0.05812 0.06426 Eigenvalues --- 0.07326 0.07473 0.07763 0.07890 0.07900 Eigenvalues --- 0.08181 0.08610 0.08941 0.09720 0.09907 Eigenvalues --- 0.10433 0.11426 0.12197 0.12378 0.13357 Eigenvalues --- 0.14916 0.16815 0.17891 0.19780 0.24131 Eigenvalues --- 0.26053 0.26796 0.27265 0.27766 0.28510 Eigenvalues --- 0.29368 0.29836 0.30193 0.31105 0.31462 Eigenvalues --- 0.31484 0.31575 0.31581 0.31582 0.31582 Eigenvalues --- 0.31586 0.31615 0.32288 0.33486 0.37086 Eigenvalues --- 0.37238 0.37752 0.47741 RFO step: Lambda=-2.77652808D-02 EMin= 4.89416369D-03 Quartic linear search produced a step of 0.18483. Iteration 1 RMS(Cart)= 0.05751819 RMS(Int)= 0.00864478 Iteration 2 RMS(Cart)= 0.00791292 RMS(Int)= 0.00226786 Iteration 3 RMS(Cart)= 0.00013991 RMS(Int)= 0.00226409 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00226409 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00226409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83355 0.00475 -0.00219 0.01151 0.00984 2.84339 R2 2.52754 0.00593 -0.00809 0.02220 0.01563 2.54317 R3 2.05710 -0.00023 -0.00031 0.00122 0.00091 2.05801 R4 2.97001 0.00249 0.00192 0.00637 0.00822 2.97823 R5 2.06714 0.00030 -0.00010 0.00186 0.00176 2.06890 R6 2.93284 -0.00227 0.00095 -0.00416 -0.00334 2.92949 R7 2.86034 -0.00207 -0.00070 -0.00687 -0.00681 2.85353 R8 2.91224 0.01048 -0.00529 0.02187 0.01599 2.92823 R9 2.06915 -0.00028 -0.00028 0.00009 -0.00019 2.06896 R10 2.93723 0.00149 0.00226 0.00470 0.00675 2.94398 R11 2.08505 -0.00985 0.00471 -0.01552 -0.01080 2.07425 R12 2.09235 -0.00275 0.00025 -0.00639 -0.00614 2.08621 R13 2.98856 -0.00077 -0.00292 -0.00186 -0.00536 2.98321 R14 2.59515 0.02594 0.00412 0.05177 0.05551 2.65066 R15 2.06785 0.00078 0.00049 0.00268 0.00317 2.07101 R16 2.65070 0.02743 -0.00053 0.05324 0.05316 2.70386 R17 2.07166 0.00009 -0.00003 0.00107 0.00105 2.07270 R18 2.06818 0.00023 0.00027 0.00177 0.00204 2.07022 R19 2.94515 -0.00317 0.00224 -0.00628 -0.00456 2.94058 R20 2.07044 0.00051 -0.00006 0.00201 0.00195 2.07239 R21 2.06855 0.00001 0.00016 0.00116 0.00132 2.06988 R22 2.94804 -0.01443 -0.12449 -0.14518 -0.27067 2.67737 R23 2.54662 0.01696 0.01838 0.02987 0.04872 2.59533 R24 2.05596 0.00117 0.00060 0.00175 0.00235 2.05831 R25 2.06948 -0.00632 0.00233 -0.00945 -0.00711 2.06237 A1 2.00732 -0.00094 0.00208 -0.00219 -0.00051 2.00681 A2 2.10838 0.00000 0.00407 0.01218 0.00968 2.11806 A3 2.09592 0.00187 0.01104 0.02847 0.03348 2.12940 A4 1.84558 0.00508 -0.00553 0.02272 0.01743 1.86302 A5 1.97044 -0.00135 -0.00056 -0.00379 -0.00459 1.96585 A6 1.93845 -0.00333 0.00322 -0.01639 -0.01307 1.92538 A7 1.93769 -0.00046 0.00239 0.00012 0.00226 1.93995 A8 1.86319 -0.00250 -0.00179 -0.01578 -0.01732 1.84587 A9 1.90515 0.00245 0.00212 0.01224 0.01425 1.91940 A10 1.87923 0.00601 -0.00397 0.01636 0.01256 1.89179 A11 1.98305 -0.00154 0.00172 -0.00320 -0.00184 1.98121 A12 1.93078 -0.00350 0.00417 -0.01192 -0.00740 1.92338 A13 1.95177 -0.00146 0.00119 -0.00764 -0.00641 1.94536 A14 1.81231 -0.00160 -0.00531 -0.00374 -0.00907 1.80324 A15 1.89931 0.00200 0.00176 0.00972 0.01129 1.91060 A16 1.99878 -0.00078 0.00301 -0.00017 0.00181 2.00059 A17 2.09369 0.00346 0.01000 0.03393 0.03693 2.13061 A18 2.11734 -0.00155 0.00658 0.00833 0.00737 2.12471 A19 1.87046 -0.00259 0.00149 0.00232 0.00337 1.87382 A20 1.87337 0.00352 -0.00040 0.01409 0.01293 1.88630 A21 2.00021 0.00729 -0.00398 0.02242 0.02072 2.02093 A22 1.85602 0.00481 -0.00607 0.03198 0.02613 1.88215 A23 1.94530 -0.00053 0.01157 -0.00633 0.00374 1.94904 A24 1.91164 -0.01224 -0.00301 -0.06140 -0.06515 1.84650 A25 1.93369 -0.00386 0.00294 -0.01020 -0.00672 1.92698 A26 1.88393 0.00005 0.00488 0.00073 0.00571 1.88963 A27 2.06063 0.00619 -0.00518 0.00845 0.00115 2.06178 A28 1.99005 -0.00064 0.00105 -0.01200 -0.01202 1.97803 A29 1.75567 0.00155 -0.00796 0.02248 0.01513 1.77080 A30 1.84042 -0.00308 0.00379 -0.00929 -0.00395 1.83646 A31 1.91899 -0.00098 -0.00040 -0.00612 -0.00639 1.91260 A32 1.88388 0.00051 0.00011 0.00714 0.00717 1.89105 A33 1.91206 0.00183 -0.00008 0.00561 0.00536 1.91742 A34 1.86246 0.00040 -0.00014 0.00015 0.00002 1.86247 A35 1.95547 -0.00157 -0.00062 -0.00855 -0.00935 1.94612 A36 1.92920 -0.00018 0.00115 0.00213 0.00349 1.93269 A37 1.91326 0.00035 0.00021 0.00295 0.00310 1.91636 A38 1.91439 -0.00054 0.00039 -0.00246 -0.00212 1.91228 A39 1.90134 0.00033 -0.00081 0.00009 -0.00064 1.90070 A40 1.94832 -0.00034 -0.00042 -0.00446 -0.00495 1.94337 A41 1.92159 0.00004 0.00050 0.00346 0.00406 1.92565 A42 1.86392 0.00017 0.00011 0.00041 0.00051 1.86443 A43 1.75692 0.01900 0.01114 0.08019 0.09114 1.84806 A44 1.89851 0.00384 -0.01736 -0.00549 -0.02696 1.87156 A45 1.82408 -0.00836 0.03405 0.01780 0.05088 1.87495 A46 1.81242 0.01341 -0.00930 0.06888 0.05745 1.86987 A47 1.65843 0.02286 -0.01755 0.16792 0.14981 1.80824 A48 1.97186 -0.00241 0.00182 -0.03874 -0.04235 1.92951 A49 2.09513 -0.01103 0.00060 -0.07464 -0.08466 2.01047 A50 2.02804 -0.00424 -0.00634 -0.04874 -0.06864 1.95940 D1 -1.06485 0.00435 0.00316 0.03436 0.03735 -1.02750 D2 3.09640 0.00232 0.00431 0.02125 0.02554 3.12194 D3 0.94990 0.00260 -0.00042 0.02035 0.02005 0.96996 D4 1.67959 0.00726 0.04144 0.14237 0.18333 1.86291 D5 -0.44235 0.00523 0.04259 0.12926 0.17151 -0.27084 D6 -2.58885 0.00551 0.03786 0.12836 0.16603 -2.42282 D7 0.02238 -0.00006 -0.00590 -0.01778 -0.02382 -0.00144 D8 2.76719 0.00242 0.03365 0.09186 0.12797 2.89517 D9 -2.72511 -0.00249 -0.04139 -0.12102 -0.16494 -2.89005 D10 0.01971 -0.00002 -0.00185 -0.01138 -0.01314 0.00656 D11 3.01742 0.00122 -0.00145 0.01817 0.01685 3.03427 D12 1.02970 -0.00476 0.00502 -0.02645 -0.02147 1.00822 D13 -1.09747 0.00355 0.01192 0.02711 0.03906 -1.05840 D14 -1.12284 0.00254 -0.00428 0.02813 0.02388 -1.09897 D15 -3.11057 -0.00344 0.00219 -0.01649 -0.01445 -3.12502 D16 1.04545 0.00488 0.00910 0.03706 0.04609 1.09154 D17 0.95183 0.00374 -0.00147 0.03342 0.03182 0.98364 D18 -1.03590 -0.00224 0.00500 -0.01120 -0.00651 -1.04241 D19 3.12012 0.00607 0.01190 0.04235 0.05403 -3.10904 D20 -0.92030 -0.00185 0.00562 -0.00540 -0.00027 -0.92056 D21 -3.06533 -0.00130 0.00576 -0.00015 0.00527 -3.06006 D22 1.18341 -0.00139 0.00587 0.00069 0.00621 1.18962 D23 1.08351 0.00107 -0.00028 0.00432 0.00422 1.08773 D24 -1.06152 0.00163 -0.00015 0.00957 0.00976 -1.05177 D25 -3.09597 0.00153 -0.00004 0.01041 0.01070 -3.08527 D26 -3.10394 0.00044 0.00270 0.00210 0.00461 -3.09933 D27 1.03421 0.00099 0.00283 0.00735 0.01015 1.04435 D28 -1.00024 0.00090 0.00295 0.00819 0.01109 -0.98915 D29 0.99285 -0.00185 0.00297 0.00465 0.00758 1.00043 D30 -1.74605 -0.00562 -0.03844 -0.11299 -0.15105 -1.89710 D31 -3.11880 -0.00029 0.00273 0.00485 0.00746 -3.11134 D32 0.42549 -0.00405 -0.03868 -0.11278 -0.15117 0.27432 D33 -0.97655 -0.00146 0.00925 0.00619 0.01529 -0.96126 D34 2.56774 -0.00522 -0.03216 -0.11144 -0.14334 2.42440 D35 -0.90256 -0.00057 0.00719 -0.00521 0.00150 -0.90106 D36 -3.09287 0.00278 0.00081 0.01623 0.01714 -3.07573 D37 1.10752 0.00265 -0.00469 0.02221 0.01703 1.12455 D38 -3.09283 -0.00195 0.00705 -0.00774 -0.00082 -3.09366 D39 1.00004 0.00141 0.00066 0.01371 0.01481 1.01485 D40 -1.08276 0.00127 -0.00484 0.01969 0.01471 -1.06805 D41 1.14538 -0.00268 0.00746 -0.01337 -0.00587 1.13951 D42 -1.04493 0.00068 0.00107 0.00808 0.00977 -1.03517 D43 -3.12773 0.00054 -0.00443 0.01406 0.00966 -3.11807 D44 3.06189 0.00242 -0.00718 0.00167 -0.00525 3.05664 D45 -1.19597 0.00267 -0.00750 0.00258 -0.00467 -1.20064 D46 0.90565 0.00382 -0.00608 0.01273 0.00715 0.91280 D47 1.05017 -0.00212 -0.00169 -0.00994 -0.01169 1.03848 D48 3.07550 -0.00188 -0.00201 -0.00904 -0.01111 3.06439 D49 -1.10606 -0.00072 -0.00059 0.00111 0.00070 -1.10536 D50 -1.03103 -0.00053 -0.00110 -0.00373 -0.00475 -1.03578 D51 0.99429 -0.00029 -0.00142 -0.00282 -0.00417 0.99013 D52 3.09592 0.00087 0.00000 0.00733 0.00765 3.10357 D53 -0.07563 0.00214 -0.00884 0.01403 0.00526 -0.07038 D54 2.05373 -0.00120 0.00036 -0.00150 -0.00092 2.05281 D55 -2.26883 -0.00417 0.00072 -0.00434 -0.00182 -2.27065 D56 -2.07305 0.00118 -0.00740 -0.01039 -0.01795 -2.09099 D57 0.05632 -0.00217 0.00180 -0.02593 -0.02412 0.03219 D58 2.01694 -0.00513 0.00216 -0.02877 -0.02502 1.99192 D59 2.10593 0.00573 -0.01604 0.01223 -0.00146 2.10447 D60 -2.04789 0.00238 -0.00685 -0.00331 -0.00763 -2.05553 D61 -0.08727 -0.00058 -0.00648 -0.00615 -0.00853 -0.09580 D62 1.80940 -0.00017 0.00102 0.01312 0.01463 1.82403 D63 -2.34576 0.00143 0.00899 0.02802 0.03815 -2.30761 D64 -0.29676 -0.00063 0.00672 0.02514 0.03233 -0.26443 D65 -1.59210 -0.00219 -0.02332 -0.05964 -0.08034 -1.67244 D66 0.51268 -0.00261 -0.02873 -0.05151 -0.07702 0.43567 D67 2.58566 -0.00379 -0.02944 -0.05870 -0.08539 2.50027 D68 0.01041 -0.00034 -0.00146 -0.00572 -0.00705 0.00336 D69 2.13523 -0.00101 -0.00110 -0.00977 -0.01090 2.12433 D70 -2.08095 -0.00099 -0.00091 -0.00983 -0.01076 -2.09172 D71 -2.12420 0.00068 -0.00047 0.00390 0.00362 -2.12059 D72 0.00062 0.00001 -0.00011 -0.00014 -0.00022 0.00039 D73 2.06762 0.00004 0.00008 -0.00021 -0.00009 2.06753 D74 2.08421 0.00131 -0.00067 0.00786 0.00736 2.09157 D75 -2.07416 0.00064 -0.00031 0.00381 0.00352 -2.07064 D76 -0.00715 0.00067 -0.00012 0.00375 0.00365 -0.00350 D77 0.61819 -0.00314 -0.01061 -0.04492 -0.05706 0.56113 D78 2.68864 -0.00360 0.00165 -0.05106 -0.05397 2.63467 D79 -1.52527 0.00258 -0.01533 -0.03127 -0.04887 -1.57414 D80 -0.72528 0.00694 0.01398 0.07107 0.08603 -0.63925 D81 -2.68396 -0.00303 0.00653 -0.00248 0.00995 -2.67401 D82 1.10247 0.02484 0.01486 0.25799 0.26263 1.36510 Item Value Threshold Converged? Maximum Force 0.027433 0.000450 NO RMS Force 0.005805 0.000300 NO Maximum Displacement 0.376080 0.001800 NO RMS Displacement 0.060739 0.001200 NO Predicted change in Energy=-2.386499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361547 0.458888 0.078200 2 6 0 -0.869361 0.320063 -0.056357 3 6 0 -1.729728 2.779444 0.103978 4 6 0 -2.809450 1.725305 0.160163 5 1 0 -3.029044 -0.377467 -0.124265 6 1 0 -3.870077 1.977822 0.033153 7 6 0 -0.457007 1.098261 -1.363333 8 1 0 0.645876 1.098549 -1.412450 9 6 0 -0.934816 2.595366 -1.213348 10 1 0 -0.110064 3.317031 -1.220605 11 1 0 -2.111055 3.801017 0.202304 12 1 0 -0.545652 -0.724889 -0.100051 13 6 0 -0.662044 2.515295 1.207285 14 1 0 0.160362 3.233414 1.102482 15 1 0 -1.121589 2.702948 2.183891 16 6 0 -0.153709 1.047769 1.110463 17 1 0 0.931392 1.010535 0.956079 18 1 0 -0.359851 0.511298 2.042908 19 8 0 -1.028532 0.632777 -2.556717 20 8 0 -1.623372 2.799342 -2.450899 21 6 0 -2.038873 1.567295 -2.893190 22 1 0 -2.132296 1.562108 -3.978374 23 1 0 -2.928534 1.172331 -2.399662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504658 0.000000 3 C 2.405169 2.610458 0.000000 4 C 1.345788 2.405313 1.510022 0.000000 5 H 1.089052 2.270548 3.421462 2.133253 0.000000 6 H 2.141227 3.429355 2.286637 1.097646 2.505893 7 C 2.472668 1.576013 2.568889 2.871970 3.213788 8 H 3.416987 2.177378 3.281533 3.847755 4.164502 9 C 2.875447 2.553413 1.549554 2.481490 3.796001 10 H 3.863295 3.303608 2.160285 3.424441 4.834430 11 H 3.353800 3.704828 1.094848 2.190459 4.290580 12 H 2.174988 1.094815 3.704593 3.346033 2.507692 13 C 2.896886 2.541420 1.557886 2.516327 3.967843 14 H 3.886794 3.300129 2.185300 3.461523 4.971486 15 H 3.317715 3.280316 2.168345 2.810718 4.295919 16 C 2.507368 1.550221 2.548636 2.900877 3.438517 17 H 3.452308 2.178185 3.307064 3.890794 4.333445 18 H 2.805283 2.168660 3.283367 3.319500 3.551216 19 O 2.958032 2.524862 3.489864 3.427349 3.307486 20 O 3.524055 3.528341 2.557167 3.062349 4.181059 21 C 3.187764 3.312245 3.247752 3.153049 3.525546 22 H 4.210159 4.303475 4.278968 4.196744 4.406842 23 H 2.640128 3.233826 3.207517 2.621577 2.754887 6 7 8 9 10 6 H 0.000000 7 C 3.791154 0.000000 8 H 4.822523 1.103977 0.000000 9 C 3.248212 1.578645 2.186022 0.000000 10 H 4.183670 2.250262 2.351576 1.095933 0.000000 11 H 2.539057 3.534400 4.184667 2.200274 2.502575 12 H 4.286513 2.219823 2.543041 3.523489 4.216929 13 C 3.458170 2.942465 3.252820 2.437269 2.615743 14 H 4.354815 3.319678 3.334405 2.639998 2.340268 15 H 3.564501 3.949618 4.316445 3.404070 3.604285 16 C 3.979571 2.492831 2.647075 2.899187 3.253511 17 H 4.984129 2.704629 2.387299 3.271214 3.338039 18 H 4.302499 3.457809 3.646348 3.908597 4.311038 19 O 4.073199 1.402670 2.080849 2.380163 3.135920 20 O 3.448637 2.331713 3.020027 1.430820 2.017852 21 C 3.476395 2.250057 3.101643 2.257817 3.095064 22 H 4.391475 3.140093 3.810130 3.185427 3.843757 23 H 2.730185 2.681028 3.708968 2.721632 3.732786 11 12 13 14 15 11 H 0.000000 12 H 4.798513 0.000000 13 C 2.182361 3.495921 0.000000 14 H 2.508352 4.196749 1.096828 0.000000 15 H 2.472142 4.159106 1.095515 1.759044 0.000000 16 C 3.498047 2.182035 1.556089 2.208110 2.197421 17 H 4.196600 2.511726 2.206003 2.357353 2.930276 18 H 4.156536 2.480918 2.192166 2.926592 2.324533 19 O 4.338410 2.848094 4.224441 4.643976 5.173744 20 O 2.877616 4.371289 3.793039 3.999580 4.662870 21 C 3.817959 3.909659 4.428121 4.855716 5.282790 22 H 4.742493 4.773801 5.473688 5.819333 6.347957 23 H 3.787940 3.816514 4.466609 5.104347 5.159147 16 17 18 19 20 16 C 0.000000 17 H 1.096661 0.000000 18 H 1.095331 1.760041 0.000000 19 O 3.792854 4.040265 4.649564 0.000000 20 O 4.232165 4.618891 5.198648 2.249230 0.000000 21 C 4.455669 4.893805 5.319710 1.416801 1.373391 22 H 5.484124 5.834316 6.364087 2.025601 2.030501 23 H 4.476176 5.117246 5.174121 1.981361 2.086442 21 22 23 21 C 0.000000 22 H 1.089210 0.000000 23 H 1.091358 1.810595 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608610 0.789947 1.436926 2 6 0 -0.763630 1.309054 0.033184 3 6 0 -0.725752 -1.292927 0.239951 4 6 0 -0.587587 -0.551092 1.547910 5 1 0 -0.292698 1.441471 2.250406 6 1 0 -0.256956 -1.054933 2.465327 7 6 0 0.449988 0.742072 -0.797165 8 1 0 0.287296 1.023293 -1.852253 9 6 0 0.412850 -0.833463 -0.705351 10 1 0 0.271269 -1.321635 -1.676284 11 1 0 -0.736578 -2.381731 0.354313 12 1 0 -0.795698 2.402526 -0.010542 13 6 0 -2.016081 -0.836099 -0.503937 14 1 0 -2.061519 -1.315443 -1.489430 15 1 0 -2.884365 -1.193386 0.060494 16 6 0 -2.036589 0.715313 -0.622735 17 1 0 -2.093033 1.034749 -1.670322 18 1 0 -2.919032 1.123969 -0.118707 19 8 0 1.724732 1.120626 -0.350842 20 8 0 1.761683 -1.128202 -0.329816 21 6 0 2.259846 -0.016206 0.303827 22 1 0 3.342718 0.031935 0.196820 23 1 0 1.940661 0.110203 1.339783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260307 1.1744443 1.0742557 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9198686504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.80D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.011655 0.010311 -0.004203 Ang= 1.85 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=164758057. 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) = -500.575171863 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0090 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 -0.005905351 0.006042219 -0.005374304 2 6 0.002278995 0.001817491 -0.006272384 3 6 0.002536046 -0.000852906 0.000802446 4 6 -0.003939904 -0.004852061 -0.006745505 5 1 0.001429515 -0.001065106 0.006412811 6 1 0.006479519 0.000266190 0.006813907 7 6 0.013825882 0.008985599 0.027107238 8 1 -0.003440947 -0.005613423 -0.006805843 9 6 0.003886951 -0.004883355 -0.009817992 10 1 0.001383987 -0.002365518 -0.000011622 11 1 -0.000910381 -0.000710936 -0.002878594 12 1 -0.000183691 0.000587145 -0.002636551 13 6 -0.004395177 -0.001669145 0.004209567 14 1 -0.000019553 -0.000348740 -0.000518843 15 1 0.001015873 -0.000459995 -0.000060263 16 6 -0.002674605 0.000722487 0.002638101 17 1 0.000118129 0.000440640 -0.000268972 18 1 0.000626838 0.000133396 -0.000435531 19 8 0.013612261 -0.005183711 0.000879372 20 8 -0.007295192 0.019297282 0.009700502 21 6 -0.003369050 -0.024907937 -0.009482956 22 1 -0.003168821 0.003819348 -0.003328261 23 1 -0.011891326 0.010801036 -0.003926324 ------------------------------------------------------------------- Cartesian Forces: Max 0.027107238 RMS 0.007070997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016117733 RMS 0.003310279 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.20D-02 DEPred=-2.39D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 4.0363D+00 2.0542D+00 Trust test= 9.24D-01 RLast= 6.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00527 0.00718 0.00799 0.01017 Eigenvalues --- 0.01144 0.02098 0.02935 0.03317 0.03700 Eigenvalues --- 0.04338 0.04474 0.04728 0.04898 0.05022 Eigenvalues --- 0.05110 0.05217 0.05774 0.06418 0.06546 Eigenvalues --- 0.07108 0.07530 0.07781 0.07925 0.07933 Eigenvalues --- 0.08094 0.08535 0.08615 0.09179 0.09811 Eigenvalues --- 0.10305 0.10914 0.11817 0.12376 0.14476 Eigenvalues --- 0.15555 0.16287 0.17141 0.18994 0.24034 Eigenvalues --- 0.25708 0.26840 0.27129 0.27596 0.28534 Eigenvalues --- 0.29389 0.29752 0.30075 0.31204 0.31460 Eigenvalues --- 0.31485 0.31544 0.31576 0.31581 0.31582 Eigenvalues --- 0.31584 0.31588 0.32611 0.33099 0.37055 Eigenvalues --- 0.37412 0.37698 0.42270 RFO step: Lambda=-1.93122517D-02 EMin= 4.85043734D-03 Quartic linear search produced a step of 0.28508. Iteration 1 RMS(Cart)= 0.06182472 RMS(Int)= 0.00491523 Iteration 2 RMS(Cart)= 0.00502774 RMS(Int)= 0.00215523 Iteration 3 RMS(Cart)= 0.00005066 RMS(Int)= 0.00215478 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00215478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84339 0.00260 0.00281 0.01067 0.01380 2.85719 R2 2.54317 -0.00531 0.00446 -0.00013 0.00525 2.54842 R3 2.05801 -0.00125 0.00026 0.00011 0.00037 2.05838 R4 2.97823 -0.00496 0.00234 -0.02557 -0.02335 2.95489 R5 2.06890 -0.00051 0.00050 0.00219 0.00269 2.07159 R6 2.92949 -0.00033 -0.00095 -0.00294 -0.00399 2.92550 R7 2.85353 -0.00068 -0.00194 -0.00273 -0.00423 2.84930 R8 2.92823 0.00245 0.00456 0.00364 0.00796 2.93620 R9 2.06896 -0.00060 -0.00005 0.00164 0.00159 2.07055 R10 2.94398 -0.00003 0.00192 -0.00249 -0.00074 2.94324 R11 2.07425 -0.00699 -0.00308 -0.01923 -0.02231 2.05194 R12 2.08621 -0.00314 -0.00175 -0.00884 -0.01059 2.07562 R13 2.98321 -0.00087 -0.00153 -0.00489 -0.00798 2.97523 R14 2.65066 0.00794 0.01583 0.03275 0.04782 2.69848 R15 2.07101 -0.00052 0.00090 0.00234 0.00324 2.07426 R16 2.70386 0.00436 0.01515 0.02151 0.03689 2.74075 R17 2.07270 -0.00019 0.00030 0.00277 0.00307 2.07577 R18 2.07022 -0.00056 0.00058 0.00197 0.00255 2.07277 R19 2.94058 -0.00323 -0.00130 -0.01204 -0.01374 2.92685 R20 2.07239 0.00014 0.00056 0.00403 0.00459 2.07698 R21 2.06988 -0.00055 0.00038 0.00189 0.00227 2.07214 R22 2.67737 0.01612 -0.07716 0.28835 0.21180 2.88917 R23 2.59533 0.01536 0.01389 0.11854 0.13340 2.72874 R24 2.05831 0.00357 0.00067 0.00794 0.00861 2.06692 R25 2.06237 0.00401 -0.00203 0.00884 0.00681 2.06918 A1 2.00681 -0.00038 -0.00014 -0.00567 -0.00634 2.00047 A2 2.11806 -0.00022 0.00276 0.01038 0.00643 2.12449 A3 2.12940 0.00101 0.00955 0.02171 0.02468 2.15409 A4 1.86302 0.00179 0.00497 0.00891 0.01459 1.87760 A5 1.96585 0.00009 -0.00131 -0.00352 -0.00529 1.96055 A6 1.92538 -0.00222 -0.00373 -0.01173 -0.01527 1.91010 A7 1.93995 -0.00123 0.00064 -0.00820 -0.00780 1.93215 A8 1.84587 0.00108 -0.00494 0.00528 0.00025 1.84612 A9 1.91940 0.00055 0.00406 0.00950 0.01362 1.93302 A10 1.89179 0.00148 0.00358 0.00680 0.01102 1.90281 A11 1.98121 -0.00012 -0.00052 -0.00661 -0.00769 1.97353 A12 1.92338 -0.00224 -0.00211 -0.01652 -0.01832 1.90506 A13 1.94536 -0.00112 -0.00183 -0.00982 -0.01190 1.93346 A14 1.80324 0.00202 -0.00259 0.02313 0.02035 1.82359 A15 1.91060 0.00013 0.00322 0.00539 0.00863 1.91923 A16 2.00059 0.00039 0.00052 -0.00213 -0.00246 1.99812 A17 2.13061 0.00139 0.01053 0.02227 0.02580 2.15641 A18 2.12471 -0.00137 0.00210 0.00597 0.00081 2.12552 A19 1.87382 0.00138 0.00096 0.02024 0.01928 1.89310 A20 1.88630 0.00199 0.00369 0.01429 0.01757 1.90386 A21 2.02093 -0.00113 0.00591 -0.02533 -0.01826 2.00267 A22 1.88215 0.00247 0.00745 0.03348 0.04075 1.92290 A23 1.94904 -0.00266 0.00107 -0.04135 -0.03988 1.90916 A24 1.84650 -0.00165 -0.01857 0.00445 -0.01532 1.83118 A25 1.92698 -0.00296 -0.00192 -0.01540 -0.01714 1.90984 A26 1.88963 0.00204 0.00163 0.01121 0.01186 1.90150 A27 2.06178 -0.00180 0.00033 -0.04462 -0.04451 2.01727 A28 1.97803 -0.00163 -0.00343 -0.02483 -0.02785 1.95018 A29 1.77080 0.00556 0.00431 0.07685 0.08103 1.85184 A30 1.83646 -0.00124 -0.00113 -0.00329 -0.00360 1.83287 A31 1.91260 -0.00029 -0.00182 -0.00544 -0.00713 1.90547 A32 1.89105 0.00072 0.00204 0.01066 0.01270 1.90375 A33 1.91742 0.00011 0.00153 0.00017 0.00129 1.91871 A34 1.86247 0.00010 0.00000 0.00139 0.00139 1.86386 A35 1.94612 -0.00083 -0.00267 -0.00874 -0.01153 1.93459 A36 1.93269 0.00023 0.00099 0.00247 0.00366 1.93634 A37 1.91636 -0.00051 0.00088 -0.00128 -0.00065 1.91571 A38 1.91228 0.00008 -0.00060 -0.00031 -0.00091 1.91136 A39 1.90070 0.00038 -0.00018 0.00278 0.00271 1.90341 A40 1.94337 -0.00025 -0.00141 -0.00627 -0.00767 1.93570 A41 1.92565 0.00045 0.00116 0.00554 0.00682 1.93247 A42 1.86443 -0.00011 0.00015 -0.00026 -0.00013 1.86429 A43 1.84806 0.00427 0.02598 0.00849 0.03330 1.88136 A44 1.87156 0.00152 -0.00769 0.01041 0.00153 1.87309 A45 1.87495 -0.00833 0.01450 -0.07062 -0.05579 1.81916 A46 1.86987 0.00803 0.01638 0.06362 0.07447 1.94434 A47 1.80824 0.01499 0.04271 0.14121 0.18192 1.99016 A48 1.92951 -0.00104 -0.01207 -0.01681 -0.03147 1.89805 A49 2.01047 -0.00785 -0.02414 -0.07170 -0.09845 1.91202 A50 1.95940 -0.00375 -0.01957 -0.02706 -0.06221 1.89719 D1 -1.02750 0.00089 0.01065 0.00298 0.01379 -1.01371 D2 3.12194 0.00116 0.00728 0.00930 0.01688 3.13882 D3 0.96996 0.00202 0.00572 0.00819 0.01423 0.98419 D4 1.86291 0.00278 0.05226 0.11858 0.17046 2.03337 D5 -0.27084 0.00305 0.04890 0.12490 0.17355 -0.09729 D6 -2.42282 0.00391 0.04733 0.12379 0.17090 -2.25192 D7 -0.00144 0.00012 -0.00679 0.00800 0.00124 -0.00021 D8 2.89517 0.00175 0.03648 0.12371 0.16246 3.05763 D9 -2.89005 -0.00159 -0.04702 -0.10659 -0.15543 -3.04547 D10 0.00656 0.00004 -0.00375 0.00912 0.00579 0.01236 D11 3.03427 0.00227 0.00480 0.03942 0.04485 3.07912 D12 1.00822 -0.00235 -0.00612 -0.01740 -0.02381 0.98441 D13 -1.05840 -0.00097 0.01114 -0.01744 -0.00531 -1.06371 D14 -1.09897 0.00280 0.00681 0.03593 0.04309 -1.05588 D15 -3.12502 -0.00182 -0.00412 -0.02089 -0.02557 3.13259 D16 1.09154 -0.00044 0.01314 -0.02093 -0.00707 1.08447 D17 0.98364 0.00344 0.00907 0.04608 0.05535 1.03899 D18 -1.04241 -0.00118 -0.00186 -0.01074 -0.01331 -1.05572 D19 -3.10904 0.00020 0.01540 -0.01078 0.00519 -3.10385 D20 -0.92056 -0.00124 -0.00008 -0.00851 -0.00918 -0.92975 D21 -3.06006 -0.00063 0.00150 0.00035 0.00137 -3.05869 D22 1.18962 -0.00076 0.00177 -0.00075 0.00050 1.19012 D23 1.08773 0.00037 0.00120 -0.00090 0.00060 1.08833 D24 -1.05177 0.00097 0.00278 0.00795 0.01115 -1.04061 D25 -3.08527 0.00084 0.00305 0.00685 0.01029 -3.07498 D26 -3.09933 -0.00018 0.00131 -0.00249 -0.00122 -3.10055 D27 1.04435 0.00042 0.00289 0.00636 0.00934 1.05369 D28 -0.98915 0.00029 0.00316 0.00526 0.00847 -0.98068 D29 1.00043 -0.00011 0.00216 0.00013 0.00205 1.00248 D30 -1.89710 -0.00216 -0.04306 -0.11769 -0.15991 -2.05700 D31 -3.11134 -0.00052 0.00213 -0.01210 -0.01048 -3.12182 D32 0.27432 -0.00257 -0.04310 -0.12992 -0.17243 0.10189 D33 -0.96126 -0.00214 0.00436 -0.02240 -0.01836 -0.97962 D34 2.42440 -0.00419 -0.04086 -0.14021 -0.18031 2.24409 D35 -0.90106 -0.00113 0.00043 -0.02018 -0.01999 -0.92105 D36 -3.07573 0.00147 0.00489 0.01345 0.01787 -3.05786 D37 1.12455 0.00269 0.00486 0.03915 0.04291 1.16746 D38 -3.09366 -0.00127 -0.00024 -0.00986 -0.00986 -3.10352 D39 1.01485 0.00133 0.00422 0.02376 0.02800 1.04286 D40 -1.06805 0.00255 0.00419 0.04946 0.05303 -1.01501 D41 1.13951 -0.00204 -0.00167 -0.02465 -0.02581 1.11370 D42 -1.03517 0.00056 0.00278 0.00898 0.01205 -1.02312 D43 -3.11807 0.00179 0.00275 0.03468 0.03708 -3.08099 D44 3.05664 0.00117 -0.00150 0.00889 0.00779 3.06443 D45 -1.20064 0.00153 -0.00133 0.01355 0.01262 -1.18802 D46 0.91280 0.00233 0.00204 0.02330 0.02594 0.93874 D47 1.03848 -0.00061 -0.00333 -0.00375 -0.00724 1.03124 D48 3.06439 -0.00025 -0.00317 0.00091 -0.00241 3.06198 D49 -1.10536 0.00055 0.00020 0.01065 0.01091 -1.09445 D50 -1.03578 -0.00045 -0.00135 -0.00723 -0.00862 -1.04440 D51 0.99013 -0.00009 -0.00119 -0.00258 -0.00379 0.98634 D52 3.10357 0.00070 0.00218 0.00717 0.00953 3.11310 D53 -0.07038 0.00190 0.00150 0.02355 0.02520 -0.04518 D54 2.05281 0.00122 -0.00026 0.00930 0.00947 2.06228 D55 -2.27065 0.00219 -0.00052 0.03787 0.03796 -2.23269 D56 -2.09099 -0.00203 -0.00512 -0.02485 -0.03042 -2.12141 D57 0.03219 -0.00271 -0.00688 -0.03910 -0.04615 -0.01396 D58 1.99192 -0.00173 -0.00713 -0.01053 -0.01766 1.97426 D59 2.10447 0.00070 -0.00042 0.00403 0.00415 2.10863 D60 -2.05553 0.00002 -0.00218 -0.01023 -0.01157 -2.06710 D61 -0.09580 0.00100 -0.00243 0.01835 0.01692 -0.07889 D62 1.82403 -0.00071 0.00417 0.00863 0.01396 1.83799 D63 -2.30761 -0.00196 0.01088 -0.01851 -0.00591 -2.31352 D64 -0.26443 -0.00136 0.00922 0.00261 0.01339 -0.25104 D65 -1.67244 0.00028 -0.02290 -0.02680 -0.05020 -1.72264 D66 0.43567 -0.00033 -0.02196 -0.01387 -0.03834 0.39733 D67 2.50027 -0.00026 -0.02434 -0.01035 -0.03543 2.46484 D68 0.00336 -0.00032 -0.00201 -0.00661 -0.00853 -0.00517 D69 2.12433 -0.00074 -0.00311 -0.01201 -0.01514 2.10919 D70 -2.09172 -0.00074 -0.00307 -0.01273 -0.01580 -2.10752 D71 -2.12059 0.00053 0.00103 0.00600 0.00717 -2.11341 D72 0.00039 0.00011 -0.00006 0.00060 0.00056 0.00095 D73 2.06753 0.00010 -0.00003 -0.00012 -0.00010 2.06743 D74 2.09157 0.00079 0.00210 0.00829 0.01049 2.10206 D75 -2.07064 0.00037 0.00100 0.00288 0.00388 -2.06676 D76 -0.00350 0.00037 0.00104 0.00217 0.00322 -0.00028 D77 0.56113 -0.00249 -0.01627 -0.04595 -0.06223 0.49890 D78 2.63467 -0.00383 -0.01539 -0.06911 -0.09196 2.54271 D79 -1.57414 0.00276 -0.01393 -0.00298 -0.01104 -1.58518 D80 -0.63925 0.00450 0.02452 0.07105 0.09339 -0.54586 D81 -2.67401 0.00026 0.00284 0.04471 0.05252 -2.62148 D82 1.36510 0.01314 0.07487 0.15895 0.22531 1.59041 Item Value Threshold Converged? Maximum Force 0.016118 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.365624 0.001800 NO RMS Displacement 0.064275 0.001200 NO Predicted change in Energy=-1.576551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344355 0.440769 0.087931 2 6 0 -0.843206 0.315535 -0.042056 3 6 0 -1.722670 2.762604 0.082564 4 6 0 -2.798820 1.708821 0.152254 5 1 0 -2.998125 -0.429029 0.038010 6 1 0 -3.853035 1.968317 0.170840 7 6 0 -0.414942 1.087263 -1.332813 8 1 0 0.680598 1.060359 -1.406877 9 6 0 -0.915956 2.576453 -1.232258 10 1 0 -0.080239 3.288018 -1.241427 11 1 0 -2.115254 3.782863 0.156603 12 1 0 -0.514849 -0.729349 -0.088320 13 6 0 -0.684718 2.508682 1.215688 14 1 0 0.140276 3.227167 1.116911 15 1 0 -1.158646 2.701798 2.185847 16 6 0 -0.160716 1.053409 1.135396 17 1 0 0.929485 1.036167 0.996973 18 1 0 -0.370868 0.513438 2.066335 19 8 0 -0.984279 0.588820 -2.543812 20 8 0 -1.646274 2.838769 -2.457540 21 6 0 -2.076581 1.564370 -2.982742 22 1 0 -2.134412 1.634725 -4.072712 23 1 0 -3.071384 1.324530 -2.593142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511962 0.000000 3 C 2.403630 2.603293 0.000000 4 C 1.348566 2.409030 1.507784 0.000000 5 H 1.089246 2.281329 3.437338 2.150157 0.000000 6 H 2.148579 3.440361 2.275332 1.085842 2.548683 7 C 2.481753 1.563659 2.553470 2.876565 3.294105 8 H 3.430552 2.177035 3.300269 3.867524 4.223622 9 C 2.888662 2.556095 1.553768 2.492957 3.870649 10 H 3.873014 3.294885 2.174073 3.439025 4.895657 11 H 3.350641 3.698640 1.095688 2.183789 4.305062 12 H 2.178837 1.096239 3.698888 3.349488 2.504558 13 C 2.881405 2.533166 1.557495 2.498018 3.920322 14 H 3.872494 3.284516 2.180886 3.445900 4.937749 15 H 3.304453 3.279833 2.178445 2.794937 4.218882 16 C 2.498158 1.548110 2.543523 2.890628 3.384195 17 H 3.449476 2.177459 3.294034 3.881530 4.300295 18 H 2.795356 2.169696 3.289600 3.314755 3.450337 19 O 2.966108 2.520590 3.488325 3.437402 3.428906 20 O 3.566110 3.584158 2.542393 3.068577 4.328253 21 C 3.280734 3.424681 3.310154 3.220356 3.734679 22 H 4.333654 4.433246 4.325270 4.277530 4.680076 23 H 2.915091 3.534245 3.323626 2.785528 3.162798 6 7 8 9 10 6 H 0.000000 7 C 3.854570 0.000000 8 H 4.885428 1.098371 0.000000 9 C 3.311335 1.574424 2.208624 0.000000 10 H 4.239115 2.227936 2.359812 1.097649 0.000000 11 H 2.512501 3.517908 4.203961 2.196059 2.518064 12 H 4.299773 2.204274 2.524033 3.521052 4.202116 13 C 3.379635 2.930540 3.292351 2.459777 2.647673 14 H 4.292585 3.299789 3.369943 2.656624 2.369407 15 H 3.443541 3.942180 4.357156 3.429001 3.640443 16 C 3.924366 2.481498 2.677874 2.914762 3.263317 17 H 4.942054 2.690353 2.416822 3.278354 3.331788 18 H 4.223158 3.447524 3.669865 3.928596 4.327129 19 O 4.183552 1.427974 2.070456 2.382337 3.130362 20 O 3.540602 2.418462 3.111425 1.450341 2.033032 21 C 3.641983 2.389757 3.215496 2.331428 3.160462 22 H 4.590499 3.280753 3.919293 3.231047 3.869003 23 H 2.943643 2.949815 3.943904 2.839927 3.824836 11 12 13 14 15 11 H 0.000000 12 H 4.793886 0.000000 13 C 2.188980 3.494873 0.000000 14 H 2.513644 4.187576 1.098451 0.000000 15 H 2.490308 4.166423 1.096864 1.762338 0.000000 16 C 3.496881 2.191146 1.548820 2.194576 2.194652 17 H 4.185809 2.526067 2.195857 2.331891 2.923703 18 H 4.168825 2.491544 2.191597 2.920102 2.328905 19 O 4.332812 2.826194 4.231955 4.650419 5.183122 20 O 2.818687 4.429987 3.811318 4.014887 4.670930 21 C 3.844306 4.009717 4.522811 4.948384 5.371281 22 H 4.743624 4.907872 5.552710 5.885768 6.423420 23 H 3.810339 4.126551 4.648180 5.263011 5.328618 16 17 18 19 20 16 C 0.000000 17 H 1.099089 0.000000 18 H 1.096531 1.762866 0.000000 19 O 3.798773 4.049664 4.651388 0.000000 20 O 4.278268 4.670928 5.243974 2.346903 0.000000 21 C 4.570633 5.015333 5.432043 1.528883 1.443985 22 H 5.599803 5.953776 6.485003 2.180426 2.072868 23 H 4.737879 5.383218 5.446226 2.213529 2.083806 21 22 23 21 C 0.000000 22 H 1.093768 0.000000 23 H 1.094964 1.778557 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641561 0.737321 1.458428 2 6 0 -0.806914 1.296691 0.063512 3 6 0 -0.686034 -1.300942 0.185265 4 6 0 -0.578917 -0.608369 1.520287 5 1 0 -0.492918 1.385121 2.321398 6 1 0 -0.386319 -1.158739 2.436284 7 6 0 0.399878 0.792597 -0.793559 8 1 0 0.260747 1.137490 -1.827053 9 6 0 0.442614 -0.780565 -0.747235 10 1 0 0.312122 -1.220315 -1.744444 11 1 0 -0.652304 -2.393262 0.264219 12 1 0 -0.856259 2.391800 0.057024 13 6 0 -2.004954 -0.858898 -0.515334 14 1 0 -2.045284 -1.300664 -1.520227 15 1 0 -2.859423 -1.261444 0.042295 16 6 0 -2.070969 0.686724 -0.589748 17 1 0 -2.145657 1.026365 -1.632371 18 1 0 -2.959859 1.062620 -0.069214 19 8 0 1.682264 1.209201 -0.323414 20 8 0 1.792937 -1.134890 -0.354081 21 6 0 2.352519 0.003528 0.335822 22 1 0 3.434841 0.012943 0.178282 23 1 0 2.154729 -0.084925 1.409135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9969563 1.1517087 1.0493217 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 669.7937272477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.57D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.016932 0.000609 -0.010348 Ang= -2.28 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=164758057. 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) = -500.574841481 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0099 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 -0.004092105 0.008205395 -0.001031553 2 6 -0.003034521 0.000734488 -0.007085638 3 6 0.002825043 0.001008928 -0.001050417 4 6 0.003649213 -0.010658888 -0.002295849 5 1 0.001564451 0.000985530 0.002466759 6 1 -0.000471123 0.000551727 0.001944074 7 6 -0.009458563 0.009798626 -0.001547359 8 1 -0.001068689 -0.002197786 -0.004719795 9 6 -0.001231770 0.001897550 -0.008671529 10 1 -0.000917397 -0.001074965 0.000345230 11 1 -0.000133995 -0.001221029 -0.002045408 12 1 -0.000029249 0.001708172 -0.001696112 13 6 -0.001758552 0.002955394 0.003135400 14 1 -0.000756934 -0.000282648 0.000371778 15 1 0.000664436 -0.000311762 -0.001399797 16 6 0.001069318 -0.002235987 0.003924971 17 1 -0.001054554 -0.000200580 0.000201008 18 1 0.000763963 0.000559908 -0.001022909 19 8 -0.036033695 0.021894576 -0.013113585 20 8 -0.002138501 -0.024936522 0.004265604 21 6 0.037664619 0.006071580 0.023664310 22 1 0.009115268 -0.003879741 0.000353740 23 1 0.004863337 -0.009371966 0.005007077 ------------------------------------------------------------------- Cartesian Forces: Max 0.037664619 RMS 0.008932555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049086409 RMS 0.005260683 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 3.30D-04 DEPred=-1.58D-02 R=-2.10D-02 Trust test=-2.10D-02 RLast= 6.91D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52763. Iteration 1 RMS(Cart)= 0.03407393 RMS(Int)= 0.00122425 Iteration 2 RMS(Cart)= 0.00115013 RMS(Int)= 0.00043028 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00043028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85719 -0.00144 -0.00728 0.00000 -0.00734 2.84986 R2 2.54842 -0.01073 -0.00277 0.00000 -0.00292 2.54550 R3 2.05838 -0.00184 -0.00019 0.00000 -0.00019 2.05818 R4 2.95489 -0.00296 0.01232 0.00000 0.01233 2.96722 R5 2.07159 -0.00157 -0.00142 0.00000 -0.00142 2.07017 R6 2.92550 0.00285 0.00210 0.00000 0.00213 2.92763 R7 2.84930 0.00070 0.00223 0.00000 0.00216 2.85146 R8 2.93620 -0.00182 -0.00420 0.00000 -0.00417 2.93203 R9 2.07055 -0.00123 -0.00084 0.00000 -0.00084 2.06971 R10 2.94324 -0.00038 0.00039 0.00000 0.00042 2.94366 R11 2.05194 0.00062 0.01177 0.00000 0.01177 2.06371 R12 2.07562 -0.00069 0.00559 0.00000 0.00559 2.08121 R13 2.97523 -0.00926 0.00421 0.00000 0.00459 2.97982 R14 2.69848 -0.00726 -0.02523 0.00000 -0.02503 2.67345 R15 2.07426 -0.00140 -0.00171 0.00000 -0.00171 2.07254 R16 2.74075 -0.01749 -0.01946 0.00000 -0.01951 2.72124 R17 2.07577 -0.00079 -0.00162 0.00000 -0.00162 2.07415 R18 2.07277 -0.00158 -0.00134 0.00000 -0.00134 2.07143 R19 2.92685 0.00110 0.00725 0.00000 0.00733 2.93417 R20 2.07698 -0.00107 -0.00242 0.00000 -0.00242 2.07456 R21 2.07214 -0.00129 -0.00120 0.00000 -0.00120 2.07095 R22 2.88917 -0.04909 -0.11175 0.00000 -0.11197 2.77720 R23 2.72874 -0.02048 -0.07039 0.00000 -0.07067 2.65807 R24 2.06692 -0.00108 -0.00454 0.00000 -0.00454 2.06238 R25 2.06918 -0.00058 -0.00359 0.00000 -0.00359 2.06559 A1 2.00047 0.00030 0.00335 0.00000 0.00345 2.00392 A2 2.12449 -0.00058 -0.00339 0.00000 -0.00204 2.12245 A3 2.15409 0.00025 -0.01302 0.00000 -0.01171 2.14237 A4 1.87760 0.00126 -0.00770 0.00000 -0.00785 1.86975 A5 1.96055 0.00000 0.00279 0.00000 0.00290 1.96345 A6 1.91010 -0.00102 0.00806 0.00000 0.00801 1.91811 A7 1.93215 -0.00097 0.00411 0.00000 0.00416 1.93631 A8 1.84612 0.00080 -0.00013 0.00000 -0.00009 1.84602 A9 1.93302 0.00000 -0.00718 0.00000 -0.00720 1.92582 A10 1.90281 -0.00056 -0.00581 0.00000 -0.00595 1.89686 A11 1.97353 -0.00036 0.00406 0.00000 0.00418 1.97771 A12 1.90506 -0.00014 0.00967 0.00000 0.00960 1.91467 A13 1.93346 0.00017 0.00628 0.00000 0.00633 1.93979 A14 1.82359 0.00087 -0.01074 0.00000 -0.01069 1.81290 A15 1.91923 0.00011 -0.00455 0.00000 -0.00456 1.91467 A16 1.99812 0.00097 0.00130 0.00000 0.00146 1.99958 A17 2.15641 -0.00026 -0.01361 0.00000 -0.01226 2.14415 A18 2.12552 -0.00075 -0.00043 0.00000 0.00102 2.12654 A19 1.89310 0.00112 -0.01017 0.00000 -0.00971 1.88339 A20 1.90386 -0.00048 -0.00927 0.00000 -0.00920 1.89467 A21 2.00267 -0.00049 0.00964 0.00000 0.00944 2.01211 A22 1.92290 0.00117 -0.02150 0.00000 -0.02147 1.90143 A23 1.90916 -0.00207 0.02104 0.00000 0.02087 1.93002 A24 1.83118 0.00080 0.00808 0.00000 0.00838 1.83955 A25 1.90984 0.00159 0.00904 0.00000 0.00902 1.91886 A26 1.90150 -0.00127 -0.00626 0.00000 -0.00602 1.89548 A27 2.01727 0.00219 0.02348 0.00000 0.02344 2.04072 A28 1.95018 0.00220 0.01470 0.00000 0.01456 1.96475 A29 1.85184 -0.00672 -0.04276 0.00000 -0.04269 1.80915 A30 1.83287 0.00207 0.00190 0.00000 0.00176 1.83463 A31 1.90547 0.00072 0.00376 0.00000 0.00374 1.90921 A32 1.90375 0.00077 -0.00670 0.00000 -0.00671 1.89705 A33 1.91871 -0.00245 -0.00068 0.00000 -0.00059 1.91812 A34 1.86386 -0.00049 -0.00073 0.00000 -0.00073 1.86313 A35 1.93459 0.00059 0.00608 0.00000 0.00610 1.94069 A36 1.93634 0.00094 -0.00193 0.00000 -0.00197 1.93438 A37 1.91571 -0.00105 0.00034 0.00000 0.00041 1.91612 A38 1.91136 0.00026 0.00048 0.00000 0.00048 1.91184 A39 1.90341 0.00040 -0.00143 0.00000 -0.00146 1.90196 A40 1.93570 0.00013 0.00405 0.00000 0.00404 1.93973 A41 1.93247 0.00066 -0.00360 0.00000 -0.00362 1.92885 A42 1.86429 -0.00036 0.00007 0.00000 0.00008 1.86437 A43 1.88136 -0.00453 -0.01757 0.00000 -0.01726 1.86410 A44 1.87309 -0.00266 -0.00081 0.00000 -0.00081 1.87228 A45 1.81916 0.01373 0.02944 0.00000 0.02928 1.84844 A46 1.94434 -0.01141 -0.03929 0.00000 -0.03822 1.90611 A47 1.99016 -0.01191 -0.09599 0.00000 -0.09564 1.89452 A48 1.89805 -0.00076 0.01660 0.00000 0.01710 1.91515 A49 1.91202 0.00347 0.05195 0.00000 0.05200 1.96402 A50 1.89719 0.00749 0.03283 0.00000 0.03575 1.93294 D1 -1.01371 0.00105 -0.00728 0.00000 -0.00732 -1.02102 D2 3.13882 0.00140 -0.00891 0.00000 -0.00897 3.12985 D3 0.98419 0.00214 -0.00751 0.00000 -0.00757 0.97662 D4 2.03337 0.00062 -0.08994 0.00000 -0.08990 1.94347 D5 -0.09729 0.00098 -0.09157 0.00000 -0.09156 -0.18884 D6 -2.25192 0.00171 -0.09017 0.00000 -0.09016 -2.34208 D7 -0.00021 -0.00074 -0.00065 0.00000 -0.00066 -0.00087 D8 3.05763 -0.00117 -0.08572 0.00000 -0.08618 2.97144 D9 -3.04547 -0.00025 0.08201 0.00000 0.08237 -2.96310 D10 0.01236 -0.00069 -0.00306 0.00000 -0.00314 0.00921 D11 3.07912 0.00121 -0.02366 0.00000 -0.02383 3.05529 D12 0.98441 -0.00059 0.01256 0.00000 0.01263 0.99704 D13 -1.06371 -0.00096 0.00280 0.00000 0.00254 -1.06117 D14 -1.05588 0.00143 -0.02273 0.00000 -0.02283 -1.07871 D15 3.13259 -0.00037 0.01349 0.00000 0.01363 -3.13696 D16 1.08447 -0.00074 0.00373 0.00000 0.00354 1.08801 D17 1.03899 0.00138 -0.02920 0.00000 -0.02926 1.00973 D18 -1.05572 -0.00042 0.00702 0.00000 0.00720 -1.04852 D19 -3.10385 -0.00079 -0.00274 0.00000 -0.00289 -3.10674 D20 -0.92975 -0.00115 0.00485 0.00000 0.00496 -0.92479 D21 -3.05869 -0.00080 -0.00072 0.00000 -0.00063 -3.05932 D22 1.19012 -0.00074 -0.00027 0.00000 -0.00016 1.18996 D23 1.08833 0.00024 -0.00032 0.00000 -0.00038 1.08795 D24 -1.04061 0.00059 -0.00589 0.00000 -0.00597 -1.04658 D25 -3.07498 0.00065 -0.00543 0.00000 -0.00550 -3.08048 D26 -3.10055 -0.00044 0.00064 0.00000 0.00064 -3.09992 D27 1.05369 -0.00009 -0.00493 0.00000 -0.00495 1.04874 D28 -0.98068 -0.00003 -0.00447 0.00000 -0.00449 -0.98516 D29 1.00248 -0.00181 -0.00108 0.00000 -0.00103 1.00144 D30 -2.05700 -0.00140 0.08437 0.00000 0.08424 -1.97277 D31 -3.12182 -0.00225 0.00553 0.00000 0.00563 -3.11619 D32 0.10189 -0.00185 0.09098 0.00000 0.09090 0.19279 D33 -0.97962 -0.00246 0.00969 0.00000 0.00974 -0.96988 D34 2.24409 -0.00206 0.09514 0.00000 0.09501 2.33910 D35 -0.92105 0.00224 0.01055 0.00000 0.01059 -0.91045 D36 -3.05786 -0.00068 -0.00943 0.00000 -0.00930 -3.06716 D37 1.16746 -0.00382 -0.02264 0.00000 -0.02238 1.14507 D38 -3.10352 0.00298 0.00520 0.00000 0.00515 -3.09837 D39 1.04286 0.00006 -0.01478 0.00000 -0.01475 1.02810 D40 -1.01501 -0.00308 -0.02798 0.00000 -0.02783 -1.04285 D41 1.11370 0.00226 0.01362 0.00000 0.01350 1.12719 D42 -1.02312 -0.00065 -0.00636 0.00000 -0.00640 -1.02952 D43 -3.08099 -0.00379 -0.01957 0.00000 -0.01948 -3.10047 D44 3.06443 0.00014 -0.00411 0.00000 -0.00419 3.06024 D45 -1.18802 0.00039 -0.00666 0.00000 -0.00674 -1.19476 D46 0.93874 0.00050 -0.01369 0.00000 -0.01380 0.92494 D47 1.03124 0.00040 0.00382 0.00000 0.00385 1.03509 D48 3.06198 0.00065 0.00127 0.00000 0.00130 3.06328 D49 -1.09445 0.00076 -0.00576 0.00000 -0.00577 -1.10021 D50 -1.04440 -0.00034 0.00455 0.00000 0.00456 -1.03984 D51 0.98634 -0.00009 0.00200 0.00000 0.00201 0.98835 D52 3.11310 0.00002 -0.00503 0.00000 -0.00505 3.10805 D53 -0.04518 -0.00022 -0.01330 0.00000 -0.01333 -0.05851 D54 2.06228 0.00069 -0.00500 0.00000 -0.00509 2.05719 D55 -2.23269 0.00043 -0.02003 0.00000 -0.02011 -2.25280 D56 -2.12141 -0.00199 0.01605 0.00000 0.01615 -2.10526 D57 -0.01396 -0.00108 0.02435 0.00000 0.02439 0.01044 D58 1.97426 -0.00134 0.00932 0.00000 0.00938 1.98364 D59 2.10863 -0.00058 -0.00219 0.00000 -0.00222 2.10641 D60 -2.06710 0.00032 0.00611 0.00000 0.00603 -2.06108 D61 -0.07889 0.00006 -0.00893 0.00000 -0.00899 -0.08788 D62 1.83799 0.00062 -0.00737 0.00000 -0.00769 1.83031 D63 -2.31352 0.00016 0.00312 0.00000 0.00270 -2.31082 D64 -0.25104 0.00095 -0.00706 0.00000 -0.00748 -0.25852 D65 -1.72264 -0.00261 0.02649 0.00000 0.02675 -1.69590 D66 0.39733 -0.00416 0.02023 0.00000 0.02099 0.41833 D67 2.46484 -0.00377 0.01870 0.00000 0.01902 2.48385 D68 -0.00517 0.00003 0.00450 0.00000 0.00448 -0.00069 D69 2.10919 -0.00027 0.00799 0.00000 0.00799 2.11718 D70 -2.10752 -0.00021 0.00834 0.00000 0.00833 -2.09918 D71 -2.11341 0.00036 -0.00379 0.00000 -0.00381 -2.11722 D72 0.00095 0.00006 -0.00029 0.00000 -0.00030 0.00065 D73 2.06743 0.00012 0.00005 0.00000 0.00004 2.06747 D74 2.10206 -0.00001 -0.00554 0.00000 -0.00555 2.09651 D75 -2.06676 -0.00031 -0.00205 0.00000 -0.00204 -2.06880 D76 -0.00028 -0.00025 -0.00170 0.00000 -0.00170 -0.00198 D77 0.49890 0.00039 0.03283 0.00000 0.03277 0.53167 D78 2.54271 0.00178 0.04852 0.00000 0.05024 2.59295 D79 -1.58518 -0.00638 0.00583 0.00000 0.00402 -1.58117 D80 -0.54586 -0.00243 -0.04927 0.00000 -0.04869 -0.59456 D81 -2.62148 0.00390 -0.02771 0.00000 -0.02833 -2.64981 D82 1.59041 -0.00673 -0.11888 0.00000 -0.11770 1.47271 Item Value Threshold Converged? Maximum Force 0.049086 0.000450 NO RMS Force 0.005261 0.000300 NO Maximum Displacement 0.198144 0.001800 NO RMS Displacement 0.034019 0.001200 NO Predicted change in Energy=-4.140951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353032 0.450643 0.082121 2 6 0 -0.856602 0.317976 -0.049779 3 6 0 -1.726039 2.771900 0.093692 4 6 0 -2.803959 1.717811 0.155759 5 1 0 -3.015580 -0.403833 -0.048780 6 1 0 -3.864041 1.973682 0.097693 7 6 0 -0.436345 1.093170 -1.348984 8 1 0 0.663223 1.080802 -1.410009 9 6 0 -0.925249 2.586952 -1.222314 10 1 0 -0.095160 3.303704 -1.230432 11 1 0 -2.112695 3.792927 0.180656 12 1 0 -0.530749 -0.726965 -0.094627 13 6 0 -0.672640 2.512269 1.211473 14 1 0 0.151070 3.230521 1.109843 15 1 0 -1.139255 2.702402 2.184956 16 6 0 -0.156915 1.050431 1.122430 17 1 0 0.930717 1.022561 0.975930 18 1 0 -0.365312 0.512231 2.054043 19 8 0 -1.006608 0.611900 -2.550913 20 8 0 -1.633446 2.818550 -2.454574 21 6 0 -2.056337 1.566022 -2.935022 22 1 0 -2.133826 1.595853 -4.023222 23 1 0 -3.000192 1.242991 -2.488289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508079 0.000000 3 C 2.404473 2.607346 0.000000 4 C 1.347023 2.407069 1.508930 0.000000 5 H 1.089143 2.276443 3.430524 2.141959 0.000000 6 H 2.145469 3.436248 2.282153 1.092070 2.528620 7 C 2.476811 1.570183 2.561789 2.874025 3.253306 8 H 3.423645 2.177612 3.290821 3.857299 4.194124 9 C 2.881655 2.554957 1.551562 2.486773 3.832944 10 H 3.867912 3.299744 2.166999 3.431351 4.865283 11 H 3.352362 3.702183 1.095245 2.187367 4.298911 12 H 2.176860 1.095488 3.702195 3.347702 2.506173 13 C 2.889542 2.537621 1.557720 2.507632 3.947310 14 H 3.880008 3.292878 2.183216 3.454094 4.957681 15 H 3.311433 3.280156 2.173138 2.803266 4.261322 16 C 2.502983 1.549234 2.546352 2.895979 3.414467 17 H 3.450941 2.177850 3.301043 3.886368 4.319478 18 H 2.800589 2.169140 3.286435 3.317213 3.504990 19 O 2.961710 2.522809 3.489573 3.432139 3.365762 20 O 3.543954 3.555193 2.550375 3.065218 4.252281 21 C 3.230364 3.364760 3.276637 3.183536 3.623654 22 H 4.267716 4.364919 4.300972 4.234127 4.535683 23 H 2.766521 3.375939 3.260009 2.693501 2.943377 6 7 8 9 10 6 H 0.000000 7 C 3.823255 0.000000 8 H 4.854536 1.101329 0.000000 9 C 3.279485 1.576851 2.197034 0.000000 10 H 4.211572 2.239849 2.355565 1.096743 0.000000 11 H 2.526608 3.526845 4.194229 2.198347 2.510170 12 H 4.294336 2.212513 2.534525 3.522692 4.210236 13 C 3.422809 2.936940 3.271971 2.448001 2.631112 14 H 4.327264 3.310461 3.351603 2.647942 2.354330 15 H 3.508868 3.946193 4.336160 3.415936 3.621681 16 C 3.955410 2.487527 2.662103 2.906727 3.258376 17 H 4.966452 2.697975 2.401593 3.274783 3.335277 18 H 4.266644 3.452988 3.657979 3.918228 4.318921 19 O 4.127286 1.414728 2.076021 2.381727 3.133722 20 O 3.493340 2.373251 3.063588 1.440016 2.024900 21 C 3.554060 2.315919 3.155488 2.292385 3.125921 22 H 4.485347 3.207131 3.862337 3.207495 3.856500 23 H 2.822667 2.809587 3.822251 2.777466 3.777295 11 12 13 14 15 11 H 0.000000 12 H 4.796641 0.000000 13 C 2.185504 3.495522 0.000000 14 H 2.510841 4.192532 1.097594 0.000000 15 H 2.480735 4.162613 1.096152 1.760602 0.000000 16 C 3.497613 2.186348 1.552698 2.201773 2.196125 17 H 4.191628 2.518496 2.201242 2.345393 2.927182 18 H 4.162438 2.485913 2.191923 2.923570 2.326580 19 O 4.336338 2.837664 4.228295 4.647421 5.178441 20 O 2.850180 4.399542 3.802217 4.007404 4.667221 21 C 3.830109 3.956394 4.472518 4.899401 5.324150 22 H 4.743435 4.837272 5.511526 5.851602 6.383972 23 H 3.796458 3.963394 4.551571 5.179506 5.237574 16 17 18 19 20 16 C 0.000000 17 H 1.097808 0.000000 18 H 1.095898 1.761379 0.000000 19 O 3.795752 4.044810 4.650464 0.000000 20 O 4.254568 4.644230 5.220622 2.295978 0.000000 21 C 4.509607 4.951100 5.372226 1.469633 1.406590 22 H 5.539260 5.891656 6.421451 2.099162 2.050860 23 H 4.599848 5.244183 5.301828 2.092027 2.086030 21 22 23 21 C 0.000000 22 H 1.091363 0.000000 23 H 1.093061 1.797532 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623746 0.765102 1.447145 2 6 0 -0.784022 1.303542 0.047611 3 6 0 -0.706989 -1.297354 0.213923 4 6 0 -0.583150 -0.578453 1.534799 5 1 0 -0.386053 1.417720 2.286088 6 1 0 -0.317579 -1.104368 2.454311 7 6 0 0.426346 0.766207 -0.796044 8 1 0 0.275128 1.077474 -1.841592 9 6 0 0.426906 -0.809082 -0.725873 10 1 0 0.290629 -1.274342 -1.709646 11 1 0 -0.696919 -2.388196 0.311501 12 1 0 -0.824256 2.397981 0.021586 13 6 0 -2.011175 -0.846770 -0.508964 14 1 0 -2.054441 -1.308374 -1.503833 15 1 0 -2.872948 -1.225448 0.052731 16 6 0 -2.053132 0.702288 -0.606590 17 1 0 -2.118515 1.031467 -1.651840 18 1 0 -2.938500 1.095557 -0.094287 19 8 0 1.705032 1.163052 -0.338956 20 8 0 1.776646 -1.131807 -0.341560 21 6 0 2.303080 -0.007087 0.319020 22 1 0 3.386327 0.022697 0.189548 23 1 0 2.038991 0.017516 1.379414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117352 1.1637189 1.0624571 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4443172862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.65D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008029 0.000229 -0.004885 Ang= -1.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008909 -0.000378 0.005464 Ang= 1.20 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580169769 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0095 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 -0.005137258 0.006895695 -0.003420662 2 6 -0.000221695 0.001459625 -0.006689292 3 6 0.002721152 -0.000032680 -0.000027384 4 6 -0.000595574 -0.007560655 -0.004569938 5 1 0.001590840 0.000055502 0.004578380 6 1 0.003427910 0.000348390 0.004296417 7 6 0.002296000 0.009731646 0.012872128 8 1 -0.002375346 -0.003980921 -0.005725924 9 6 0.001320629 -0.001902177 -0.009547346 10 1 0.000269828 -0.001753791 0.000166683 11 1 -0.000555179 -0.000966451 -0.002491032 12 1 -0.000126693 0.001128689 -0.002201034 13 6 -0.003134496 0.000498926 0.003680049 14 1 -0.000358973 -0.000329454 -0.000098846 15 1 0.000844767 -0.000385291 -0.000697792 16 6 -0.000902230 -0.000670989 0.003236473 17 1 -0.000442542 0.000149611 -0.000046007 18 1 0.000694982 0.000341306 -0.000710526 19 8 -0.015055625 0.011116295 -0.006183144 20 8 -0.005253044 -0.004052086 0.006886199 21 6 0.020106108 -0.011050454 0.008061684 22 1 0.002923895 0.000084286 -0.001290818 23 1 -0.002037457 0.000874977 -0.000078270 ------------------------------------------------------------------- Cartesian Forces: Max 0.020106108 RMS 0.005150083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020220835 RMS 0.002264057 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00514 0.00780 0.00880 0.01107 Eigenvalues --- 0.01145 0.02112 0.02878 0.03241 0.03652 Eigenvalues --- 0.04033 0.04466 0.04729 0.04833 0.05007 Eigenvalues --- 0.05094 0.05210 0.05782 0.06295 0.06487 Eigenvalues --- 0.07258 0.07537 0.07755 0.07920 0.07940 Eigenvalues --- 0.08400 0.08490 0.08988 0.09646 0.10091 Eigenvalues --- 0.10370 0.11698 0.12363 0.14869 0.15762 Eigenvalues --- 0.16190 0.17110 0.18924 0.23979 0.24273 Eigenvalues --- 0.25676 0.26883 0.27055 0.27629 0.29289 Eigenvalues --- 0.29685 0.29876 0.31083 0.31230 0.31460 Eigenvalues --- 0.31485 0.31536 0.31575 0.31582 0.31583 Eigenvalues --- 0.31585 0.31589 0.32107 0.33718 0.37310 Eigenvalues --- 0.37368 0.38536 0.43862 RFO step: Lambda=-8.68308322D-03 EMin= 4.69066138D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.03312403 RMS(Int)= 0.00143014 Iteration 2 RMS(Cart)= 0.00146047 RMS(Int)= 0.00059058 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00059058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84986 0.00056 0.00000 0.00504 0.00527 2.85513 R2 2.54550 -0.00813 0.00000 -0.02679 -0.02643 2.51907 R3 2.05818 -0.00156 0.00000 -0.00472 -0.00472 2.05346 R4 2.96722 -0.00411 0.00000 -0.03171 -0.03147 2.93574 R5 2.07017 -0.00102 0.00000 -0.00224 -0.00224 2.06794 R6 2.92763 0.00124 0.00000 0.00624 0.00632 2.93395 R7 2.85146 -0.00012 0.00000 -0.00217 -0.00210 2.84936 R8 2.93203 0.00033 0.00000 -0.00629 -0.00675 2.92528 R9 2.06971 -0.00090 0.00000 -0.00226 -0.00226 2.06745 R10 2.94366 -0.00019 0.00000 0.00195 0.00187 2.94553 R11 2.06371 -0.00347 0.00000 -0.01326 -0.01325 2.05046 R12 2.08121 -0.00201 0.00000 -0.01052 -0.01052 2.07069 R13 2.97982 -0.00590 0.00000 -0.03734 -0.03752 2.94229 R14 2.67345 0.00001 0.00000 0.01378 0.01382 2.68726 R15 2.07254 -0.00094 0.00000 -0.00162 -0.00162 2.07093 R16 2.72124 -0.00674 0.00000 -0.01445 -0.01444 2.70680 R17 2.07415 -0.00048 0.00000 -0.00039 -0.00039 2.07376 R18 2.07143 -0.00105 0.00000 -0.00190 -0.00190 2.06953 R19 2.93417 -0.00111 0.00000 -0.00130 -0.00131 2.93286 R20 2.07456 -0.00044 0.00000 0.00039 0.00039 2.07494 R21 2.07095 -0.00090 0.00000 -0.00160 -0.00160 2.06934 R22 2.77720 -0.02022 -0.00001 -0.14746 -0.14776 2.62945 R23 2.65807 -0.00350 -0.00001 0.04029 0.04033 2.69840 R24 2.06238 0.00108 0.00000 0.00797 0.00797 2.07034 R25 2.06559 0.00147 0.00000 0.01563 0.01563 2.08121 A1 2.00392 -0.00009 0.00000 -0.00536 -0.00561 1.99831 A2 2.12245 -0.00047 0.00000 -0.00225 -0.00374 2.11870 A3 2.14237 0.00066 0.00000 0.02107 0.01970 2.16208 A4 1.86975 0.00155 0.00000 0.01513 0.01554 1.88529 A5 1.96345 -0.00007 0.00000 -0.00323 -0.00319 1.96027 A6 1.91811 -0.00155 0.00000 -0.01502 -0.01527 1.90284 A7 1.93631 -0.00105 0.00000 -0.01462 -0.01493 1.92138 A8 1.84602 0.00081 0.00000 0.00667 0.00683 1.85285 A9 1.92582 0.00035 0.00000 0.01147 0.01156 1.93737 A10 1.89686 0.00049 0.00000 0.00792 0.00803 1.90489 A11 1.97771 -0.00036 0.00000 -0.01146 -0.01143 1.96628 A12 1.91467 -0.00112 0.00000 -0.01897 -0.01915 1.89551 A13 1.93979 -0.00041 0.00000 -0.01464 -0.01489 1.92490 A14 1.81290 0.00132 0.00000 0.02644 0.02650 1.83940 A15 1.91467 0.00019 0.00000 0.01360 0.01361 1.92828 A16 1.99958 0.00066 0.00000 -0.00016 -0.00043 1.99915 A17 2.14415 0.00056 0.00000 0.01873 0.01756 2.16171 A18 2.12654 -0.00111 0.00000 -0.00672 -0.00798 2.11856 A19 1.88339 0.00106 0.00000 0.03388 0.03191 1.91529 A20 1.89467 0.00089 0.00000 0.01321 0.01251 1.90718 A21 2.01211 -0.00066 0.00000 -0.02851 -0.02751 1.98460 A22 1.90143 0.00197 0.00000 0.04942 0.04834 1.94977 A23 1.93002 -0.00213 0.00000 -0.05173 -0.05162 1.87840 A24 1.83955 -0.00093 0.00000 -0.01133 -0.01169 1.82786 A25 1.91886 -0.00063 0.00000 -0.00902 -0.00861 1.91025 A26 1.89548 0.00022 0.00000 0.01737 0.01753 1.91301 A27 2.04072 0.00052 0.00000 -0.03814 -0.03867 2.00205 A28 1.96475 0.00046 0.00000 -0.01041 -0.01083 1.95391 A29 1.80915 -0.00108 -0.00001 0.01690 0.01635 1.82549 A30 1.83463 0.00055 0.00000 0.02296 0.02378 1.85841 A31 1.90921 0.00024 0.00000 -0.00433 -0.00428 1.90493 A32 1.89705 0.00077 0.00000 0.01305 0.01307 1.91011 A33 1.91812 -0.00122 0.00000 -0.00868 -0.00894 1.90918 A34 1.86313 -0.00020 0.00000 0.00204 0.00202 1.86515 A35 1.94069 -0.00014 0.00000 -0.00464 -0.00464 1.93605 A36 1.93438 0.00061 0.00000 0.00324 0.00333 1.93771 A37 1.91612 -0.00084 0.00000 -0.00628 -0.00634 1.90978 A38 1.91184 0.00018 0.00000 0.00083 0.00075 1.91260 A39 1.90196 0.00042 0.00000 0.00368 0.00377 1.90573 A40 1.93973 -0.00006 0.00000 -0.00386 -0.00376 1.93597 A41 1.92885 0.00057 0.00000 0.00659 0.00652 1.93537 A42 1.86437 -0.00024 0.00000 -0.00063 -0.00064 1.86373 A43 1.86410 0.00011 0.00000 0.02647 0.02597 1.89006 A44 1.87228 -0.00076 0.00000 -0.01435 -0.01647 1.85580 A45 1.84844 0.00379 0.00000 0.03732 0.03627 1.88471 A46 1.90611 -0.00244 -0.00001 -0.00362 -0.00339 1.90273 A47 1.89452 0.00052 -0.00001 0.07528 0.07546 1.96998 A48 1.91515 -0.00110 0.00000 -0.03035 -0.03029 1.88486 A49 1.96402 -0.00181 0.00001 -0.04824 -0.05040 1.91363 A50 1.93294 0.00109 0.00000 -0.02517 -0.02692 1.90602 D1 -1.02102 0.00110 0.00000 0.01205 0.01197 -1.00906 D2 3.12985 0.00139 0.00000 0.02200 0.02206 -3.13128 D3 0.97662 0.00212 0.00000 0.02048 0.02051 0.99713 D4 1.94347 0.00181 -0.00001 0.09597 0.09555 2.03902 D5 -0.18884 0.00210 -0.00001 0.10592 0.10564 -0.08321 D6 -2.34208 0.00283 -0.00001 0.10440 0.10409 -2.23798 D7 -0.00087 -0.00030 0.00000 0.00276 0.00267 0.00181 D8 2.97144 0.00031 -0.00001 0.07893 0.07973 3.05118 D9 -2.96310 -0.00089 0.00001 -0.07955 -0.08052 -3.04362 D10 0.00921 -0.00028 0.00000 -0.00338 -0.00346 0.00575 D11 3.05529 0.00187 0.00000 0.06333 0.06374 3.11903 D12 0.99704 -0.00154 0.00000 -0.02117 -0.02146 0.97558 D13 -1.06117 -0.00056 0.00000 0.00181 0.00173 -1.05944 D14 -1.07871 0.00216 0.00000 0.06027 0.06066 -1.01804 D15 -3.13696 -0.00124 0.00000 -0.02424 -0.02454 3.12169 D16 1.08801 -0.00027 0.00000 -0.00125 -0.00134 1.08667 D17 1.00973 0.00251 0.00000 0.07011 0.07045 1.08018 D18 -1.04852 -0.00090 0.00000 -0.01439 -0.01475 -1.06328 D19 -3.10674 0.00007 0.00000 0.00859 0.00844 -3.09830 D20 -0.92479 -0.00122 0.00000 -0.01235 -0.01238 -0.93717 D21 -3.05932 -0.00071 0.00000 -0.00402 -0.00412 -3.06344 D22 1.18996 -0.00077 0.00000 -0.00582 -0.00593 1.18403 D23 1.08795 0.00029 0.00000 0.00163 0.00193 1.08988 D24 -1.04658 0.00079 0.00000 0.00996 0.01019 -1.03639 D25 -3.08048 0.00073 0.00000 0.00816 0.00838 -3.07211 D26 -3.09992 -0.00029 0.00000 -0.00570 -0.00559 -3.10550 D27 1.04874 0.00021 0.00000 0.00263 0.00267 1.05141 D28 -0.98516 0.00015 0.00000 0.00083 0.00086 -0.98431 D29 1.00144 -0.00109 0.00000 -0.00514 -0.00528 0.99616 D30 -1.97277 -0.00186 0.00001 -0.08320 -0.08297 -2.05573 D31 -3.11619 -0.00150 0.00000 -0.02618 -0.02645 3.14054 D32 0.19279 -0.00227 0.00001 -0.10423 -0.10414 0.08865 D33 -0.96988 -0.00233 0.00000 -0.03078 -0.03078 -1.00066 D34 2.33910 -0.00311 0.00001 -0.10883 -0.10847 2.23063 D35 -0.91045 0.00060 0.00000 -0.01201 -0.01219 -0.92264 D36 -3.06716 0.00029 0.00000 -0.00469 -0.00460 -3.07177 D37 1.14507 -0.00094 0.00000 -0.02262 -0.02273 1.12234 D38 -3.09837 0.00098 0.00000 0.00702 0.00681 -3.09156 D39 1.02810 0.00067 0.00000 0.01434 0.01440 1.04250 D40 -1.04285 -0.00056 0.00000 -0.00358 -0.00373 -1.04657 D41 1.12719 0.00020 0.00000 -0.01691 -0.01695 1.11024 D42 -1.02952 -0.00011 0.00000 -0.00959 -0.00937 -1.03889 D43 -3.10047 -0.00134 0.00000 -0.02752 -0.02749 -3.12796 D44 3.06024 0.00065 0.00000 0.01595 0.01592 3.07616 D45 -1.19476 0.00098 0.00000 0.02329 0.02329 -1.17147 D46 0.92494 0.00146 0.00000 0.03015 0.03006 0.95500 D47 1.03509 -0.00010 0.00000 0.00161 0.00180 1.03689 D48 3.06328 0.00023 0.00000 0.00895 0.00918 3.07245 D49 -1.10021 0.00071 0.00000 0.01581 0.01595 -1.08427 D50 -1.03984 -0.00043 0.00000 -0.00226 -0.00241 -1.04224 D51 0.98835 -0.00011 0.00000 0.00508 0.00497 0.99332 D52 3.10805 0.00037 0.00000 0.01194 0.01174 3.11978 D53 -0.05851 0.00084 0.00000 0.02215 0.02238 -0.03614 D54 2.05719 0.00099 0.00000 0.03092 0.03138 2.08857 D55 -2.25280 0.00123 0.00000 0.06256 0.06348 -2.18932 D56 -2.10526 -0.00202 0.00000 -0.05309 -0.05362 -2.15888 D57 0.01044 -0.00187 0.00000 -0.04432 -0.04462 -0.03418 D58 1.98364 -0.00162 0.00000 -0.01268 -0.01252 1.97112 D59 2.10641 -0.00001 0.00000 -0.01120 -0.01036 2.09605 D60 -2.06108 0.00014 0.00000 -0.00243 -0.00135 -2.06243 D61 -0.08788 0.00039 0.00000 0.02921 0.03075 -0.05713 D62 1.83031 0.00013 0.00000 0.00074 0.00082 1.83113 D63 -2.31082 -0.00066 0.00000 -0.01691 -0.01591 -2.32674 D64 -0.25852 0.00005 0.00000 0.00886 0.00882 -0.24969 D65 -1.69590 -0.00154 0.00000 -0.06540 -0.06442 -1.76032 D66 0.41833 -0.00282 0.00000 -0.08687 -0.08592 0.33240 D67 2.48385 -0.00255 0.00000 -0.08142 -0.08019 2.40367 D68 -0.00069 -0.00015 0.00000 -0.01062 -0.01050 -0.01119 D69 2.11718 -0.00052 0.00000 -0.01633 -0.01621 2.10097 D70 -2.09918 -0.00049 0.00000 -0.01533 -0.01522 -2.11440 D71 -2.11722 0.00047 0.00000 0.00374 0.00377 -2.11345 D72 0.00065 0.00009 0.00000 -0.00197 -0.00195 -0.00130 D73 2.06747 0.00013 0.00000 -0.00097 -0.00095 2.06652 D74 2.09651 0.00041 0.00000 0.00207 0.00208 2.09859 D75 -2.06880 0.00003 0.00000 -0.00364 -0.00364 -2.07244 D76 -0.00198 0.00007 0.00000 -0.00264 -0.00264 -0.00462 D77 0.53167 -0.00087 0.00000 -0.05563 -0.05596 0.47571 D78 2.59295 -0.00132 0.00001 -0.07271 -0.07357 2.51938 D79 -1.58117 -0.00114 0.00000 -0.05986 -0.06139 -1.64256 D80 -0.59456 0.00073 -0.00001 0.08566 0.08591 -0.50864 D81 -2.64981 0.00206 0.00000 0.08471 0.08596 -2.56384 D82 1.47271 0.00274 -0.00002 0.17394 0.17152 1.64423 Item Value Threshold Converged? Maximum Force 0.020221 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.167333 0.001800 NO RMS Displacement 0.033238 0.001200 NO Predicted change in Energy=-5.381594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355648 0.468503 0.075766 2 6 0 -0.857736 0.337866 -0.072282 3 6 0 -1.714159 2.772557 0.085855 4 6 0 -2.795437 1.724184 0.158424 5 1 0 -3.007450 -0.399372 0.023351 6 1 0 -3.845437 1.996347 0.186242 7 6 0 -0.430588 1.119928 -1.344827 8 1 0 0.656880 1.062829 -1.466669 9 6 0 -0.920944 2.593325 -1.231325 10 1 0 -0.088413 3.305430 -1.259055 11 1 0 -2.108775 3.790579 0.155523 12 1 0 -0.537048 -0.705711 -0.147167 13 6 0 -0.686345 2.506710 1.227125 14 1 0 0.139907 3.223820 1.141580 15 1 0 -1.163505 2.685908 2.196433 16 6 0 -0.167162 1.047807 1.123373 17 1 0 0.921795 1.028105 0.984022 18 1 0 -0.378398 0.491882 2.042862 19 8 0 -1.024120 0.632537 -2.541641 20 8 0 -1.683284 2.812855 -2.423947 21 6 0 -2.024135 1.520350 -2.926181 22 1 0 -2.049091 1.578028 -4.019956 23 1 0 -3.019878 1.230033 -2.555855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510869 0.000000 3 C 2.391710 2.585766 0.000000 4 C 1.333035 2.393697 1.507817 0.000000 5 H 1.086646 2.274629 3.426024 2.138383 0.000000 6 H 2.136817 3.426916 2.270445 1.085056 2.543271 7 C 2.479576 1.553528 2.534875 2.866601 3.289438 8 H 3.436227 2.182647 3.309884 3.872572 4.217287 9 C 2.877800 2.536627 1.547992 2.490087 3.857974 10 H 3.869141 3.287358 2.176186 3.440576 4.887831 11 H 3.332191 3.679432 1.094049 2.177499 4.287281 12 H 2.176185 1.094304 3.679435 3.331380 2.495156 13 C 2.875151 2.534111 1.558709 2.490529 3.909209 14 H 3.867238 3.285952 2.180770 3.439731 4.927861 15 H 3.291705 3.279308 2.182949 2.782372 4.200163 16 C 2.494502 1.552577 2.538583 2.880354 3.372182 17 H 3.446696 2.181498 3.286041 3.870910 4.289469 18 H 2.789181 2.174240 3.288710 3.303293 3.432881 19 O 2.941206 2.492439 3.458262 3.408755 3.402590 20 O 3.492367 3.512468 2.510316 3.015084 4.249834 21 C 3.198120 3.302045 3.276655 3.186102 3.654037 22 H 4.254405 4.305980 4.289145 4.247029 4.601836 23 H 2.818964 3.411591 3.326096 2.768008 3.050806 6 7 8 9 10 6 H 0.000000 7 C 3.843628 0.000000 8 H 4.886147 1.095762 0.000000 9 C 3.304321 1.556994 2.210732 0.000000 10 H 4.232942 2.213788 2.372304 1.095887 0.000000 11 H 2.497240 3.492812 4.209629 2.183508 2.513615 12 H 4.284590 2.186020 2.508842 3.493769 4.186505 13 C 3.365081 2.933175 3.338499 2.471137 2.678911 14 H 4.278122 3.306667 3.426384 2.674623 2.412849 15 H 3.421859 3.940810 4.400739 3.437577 3.671515 16 C 3.912499 2.483265 2.718011 2.915719 3.283142 17 H 4.929547 2.694608 2.465212 3.279232 3.352331 18 H 4.210797 3.445810 3.703322 3.928196 4.347735 19 O 4.154654 1.422038 2.041195 2.360564 3.108847 20 O 3.486355 2.366379 3.074954 1.432377 2.035490 21 C 3.637429 2.280441 3.086640 2.289289 3.116542 22 H 4.592815 3.160019 3.755927 3.174902 3.801414 23 H 2.964436 2.860617 3.838337 2.831690 3.818697 11 12 13 14 15 11 H 0.000000 12 H 4.772690 0.000000 13 C 2.195440 3.497231 0.000000 14 H 2.519939 4.190508 1.097387 0.000000 15 H 2.505822 4.169891 1.095149 1.760951 0.000000 16 C 3.497054 2.196796 1.552004 2.197648 2.197165 17 H 4.183542 2.532574 2.198064 2.336094 2.926897 18 H 4.175841 2.501125 2.195402 2.923087 2.335321 19 O 4.292365 2.785975 4.222584 4.651433 5.165763 20 O 2.791174 4.344870 3.797097 4.025656 4.651258 21 C 3.828577 3.858717 4.473538 4.912389 5.323568 22 H 4.725840 4.743441 5.500126 5.843098 6.376139 23 H 3.839020 3.964004 4.624524 5.256468 5.305651 16 17 18 19 20 16 C 0.000000 17 H 1.098013 0.000000 18 H 1.095050 1.760449 0.000000 19 O 3.786707 4.046401 4.631891 0.000000 20 O 4.242346 4.646076 5.200195 2.280819 0.000000 21 C 4.480014 4.920416 5.334565 1.391443 1.427930 22 H 5.502419 5.845372 6.381903 2.032224 2.050818 23 H 4.659174 5.301725 5.354482 2.083327 2.075863 21 22 23 21 C 0.000000 22 H 1.095579 0.000000 23 H 1.101330 1.790843 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610903 0.731828 1.452172 2 6 0 -0.748041 1.295499 0.057112 3 6 0 -0.711660 -1.287355 0.174275 4 6 0 -0.593578 -0.599795 1.510999 5 1 0 -0.448290 1.378223 2.310387 6 1 0 -0.420533 -1.162423 2.422510 7 6 0 0.431724 0.755701 -0.797417 8 1 0 0.346750 1.129811 -1.823826 9 6 0 0.431019 -0.800560 -0.749627 10 1 0 0.311243 -1.240949 -1.745960 11 1 0 -0.693083 -2.378023 0.258199 12 1 0 -0.747958 2.389775 0.049244 13 6 0 -2.028717 -0.815559 -0.512996 14 1 0 -2.090466 -1.258650 -1.515051 15 1 0 -2.888987 -1.188489 0.052874 16 6 0 -2.042808 0.734449 -0.590420 17 1 0 -2.110386 1.074415 -1.632288 18 1 0 -2.913405 1.143617 -0.067184 19 8 0 1.712276 1.131904 -0.306654 20 8 0 1.748141 -1.148632 -0.307204 21 6 0 2.288823 0.022828 0.304621 22 1 0 3.368523 0.033943 0.119097 23 1 0 2.108102 -0.009637 1.390537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0381397 1.1727050 1.0709960 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.4757862311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007145 0.001610 0.004571 Ang= -0.99 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=164758057. 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) = -500.584192121 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0091 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 0.001732878 -0.005803111 -0.002333078 2 6 0.000629518 -0.000949013 -0.001776254 3 6 0.002002814 0.002293721 0.003534036 4 6 -0.002281850 0.004787951 -0.002726552 5 1 0.000230849 -0.000420621 0.002523701 6 1 -0.001145683 0.000436424 0.002249841 7 6 0.000579031 0.001257104 0.005579282 8 1 0.000456493 -0.000919640 -0.000442550 9 6 -0.000364484 0.001686400 -0.004898641 10 1 0.000112824 0.000177034 0.000813780 11 1 -0.000058553 -0.000038496 -0.001032507 12 1 0.000296056 0.000314496 -0.000479374 13 6 -0.000934159 0.001709357 0.000399441 14 1 0.000057379 -0.000081512 0.000438303 15 1 -0.000003414 -0.000075975 -0.000736350 16 6 0.000578998 -0.001278230 0.001796485 17 1 -0.000406553 -0.000120224 -0.000003147 18 1 0.000251261 0.000177955 -0.000395448 19 8 0.004619554 -0.007251982 0.002668972 20 8 0.000250059 -0.008551698 0.003984556 21 6 -0.009753061 0.014914345 -0.009209139 22 1 0.000672292 0.000045136 -0.000731816 23 1 0.002477753 -0.002309422 0.000776461 ------------------------------------------------------------------- Cartesian Forces: Max 0.014914345 RMS 0.003354463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010095247 RMS 0.001421082 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.02D-03 DEPred=-5.38D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.0182D+00 1.4560D+00 Trust test= 7.47D-01 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00509 0.00752 0.00834 0.00985 Eigenvalues --- 0.01118 0.02132 0.02962 0.03256 0.03754 Eigenvalues --- 0.04201 0.04514 0.04774 0.04858 0.05027 Eigenvalues --- 0.05108 0.05222 0.05766 0.06613 0.06917 Eigenvalues --- 0.07271 0.07519 0.07827 0.07860 0.07874 Eigenvalues --- 0.08464 0.08738 0.08926 0.09520 0.09936 Eigenvalues --- 0.10241 0.11881 0.12303 0.15119 0.15892 Eigenvalues --- 0.16220 0.17102 0.18750 0.22946 0.24794 Eigenvalues --- 0.25617 0.26840 0.27020 0.27546 0.28861 Eigenvalues --- 0.29729 0.29817 0.30261 0.31445 0.31462 Eigenvalues --- 0.31494 0.31551 0.31576 0.31581 0.31582 Eigenvalues --- 0.31588 0.31645 0.32886 0.33782 0.37144 Eigenvalues --- 0.37529 0.37971 0.44708 RFO step: Lambda=-2.84427455D-03 EMin= 4.52867213D-03 Quartic linear search produced a step of -0.10484. Iteration 1 RMS(Cart)= 0.03326465 RMS(Int)= 0.00120265 Iteration 2 RMS(Cart)= 0.00117800 RMS(Int)= 0.00034964 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00034964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85513 0.00013 -0.00055 -0.00058 -0.00106 2.85407 R2 2.51907 0.00589 0.00277 0.01576 0.01879 2.53786 R3 2.05346 0.00008 0.00049 0.00032 0.00081 2.05428 R4 2.93574 -0.00007 0.00330 -0.00651 -0.00335 2.93239 R5 2.06794 -0.00018 0.00023 -0.00047 -0.00024 2.06770 R6 2.93395 0.00127 -0.00066 0.00518 0.00445 2.93840 R7 2.84936 0.00109 0.00022 0.00525 0.00561 2.85497 R8 2.92528 0.00163 0.00071 0.00156 0.00231 2.92759 R9 2.06745 -0.00008 0.00024 0.00007 0.00031 2.06776 R10 2.94553 -0.00013 -0.00020 -0.00145 -0.00165 2.94388 R11 2.05046 0.00128 0.00139 0.00621 0.00760 2.05806 R12 2.07069 0.00055 0.00110 0.00175 0.00286 2.07355 R13 2.94229 0.00126 0.00393 -0.00686 -0.00311 2.93918 R14 2.68726 0.00391 -0.00145 -0.00002 -0.00149 2.68577 R15 2.07093 0.00018 0.00017 0.00018 0.00035 2.07127 R16 2.70680 -0.00113 0.00151 -0.01493 -0.01340 2.69340 R17 2.07376 -0.00004 0.00004 0.00035 0.00039 2.07415 R18 2.06953 -0.00066 0.00020 -0.00176 -0.00156 2.06797 R19 2.93286 0.00180 0.00014 0.00529 0.00532 2.93819 R20 2.07494 -0.00040 -0.00004 -0.00082 -0.00086 2.07409 R21 2.06934 -0.00047 0.00017 -0.00103 -0.00086 2.06848 R22 2.62945 0.01010 0.01549 0.02831 0.04391 2.67336 R23 2.69840 -0.00435 -0.00423 -0.02960 -0.03389 2.66450 R24 2.07034 0.00072 -0.00084 0.00041 -0.00043 2.06992 R25 2.08121 -0.00137 -0.00164 -0.00215 -0.00379 2.07742 A1 1.99831 -0.00037 0.00059 -0.00408 -0.00374 1.99457 A2 2.11870 0.00007 0.00039 0.00508 0.00372 2.12243 A3 2.16208 0.00036 -0.00207 0.00792 0.00411 2.16619 A4 1.88529 0.00100 -0.00163 0.01368 0.01216 1.89744 A5 1.96027 -0.00022 0.00033 0.00308 0.00325 1.96352 A6 1.90284 -0.00060 0.00160 -0.01175 -0.01008 1.89277 A7 1.92138 0.00000 0.00157 -0.00487 -0.00334 1.91803 A8 1.85285 -0.00044 -0.00072 0.00103 0.00028 1.85314 A9 1.93737 0.00026 -0.00121 -0.00095 -0.00215 1.93522 A10 1.90489 0.00028 -0.00084 -0.00128 -0.00199 1.90290 A11 1.96628 -0.00020 0.00120 -0.00338 -0.00233 1.96395 A12 1.89551 -0.00018 0.00201 -0.00365 -0.00155 1.89397 A13 1.92490 0.00004 0.00156 -0.00634 -0.00485 1.92004 A14 1.83940 -0.00023 -0.00278 0.00806 0.00527 1.84466 A15 1.92828 0.00029 -0.00143 0.00731 0.00590 1.93418 A16 1.99915 -0.00067 0.00005 -0.00223 -0.00236 1.99679 A17 2.16171 0.00044 -0.00184 0.00765 0.00405 2.16576 A18 2.11856 0.00031 0.00084 0.00299 0.00207 2.12063 A19 1.91529 -0.00080 -0.00334 -0.00144 -0.00469 1.91060 A20 1.90718 0.00053 -0.00131 0.00415 0.00297 1.91015 A21 1.98460 0.00185 0.00288 0.00147 0.00405 1.98866 A22 1.94977 0.00050 -0.00507 0.01208 0.00717 1.95695 A23 1.87840 -0.00083 0.00541 -0.02319 -0.01753 1.86087 A24 1.82786 -0.00123 0.00123 0.00749 0.00856 1.83642 A25 1.91025 0.00017 0.00090 -0.00046 0.00024 1.91049 A26 1.91301 -0.00115 -0.00184 -0.00616 -0.00808 1.90493 A27 2.00205 0.00045 0.00405 -0.00529 -0.00080 2.00124 A28 1.95391 0.00023 0.00114 0.00527 0.00668 1.96059 A29 1.82549 -0.00008 -0.00171 -0.00451 -0.00642 1.81907 A30 1.85841 0.00046 -0.00249 0.01181 0.00911 1.86752 A31 1.90493 0.00022 0.00045 0.00379 0.00422 1.90915 A32 1.91011 -0.00036 -0.00137 -0.00230 -0.00364 1.90647 A33 1.90918 0.00027 0.00094 -0.00159 -0.00067 1.90851 A34 1.86515 0.00000 -0.00021 -0.00011 -0.00032 1.86483 A35 1.93605 -0.00049 0.00049 0.00028 0.00078 1.93683 A36 1.93771 0.00035 -0.00035 0.00002 -0.00034 1.93737 A37 1.90978 0.00027 0.00067 -0.00033 0.00026 1.91004 A38 1.91260 -0.00011 -0.00008 -0.00080 -0.00083 1.91177 A39 1.90573 -0.00014 -0.00040 0.00065 0.00025 1.90598 A40 1.93597 -0.00034 0.00039 -0.00028 0.00011 1.93608 A41 1.93537 0.00031 -0.00068 0.00152 0.00088 1.93626 A42 1.86373 -0.00001 0.00007 -0.00076 -0.00071 1.86302 A43 1.89006 0.00063 -0.00272 0.00379 0.00022 1.89028 A44 1.85580 0.00575 0.00173 0.03736 0.03879 1.89460 A45 1.88471 -0.00394 -0.00380 -0.00249 -0.00693 1.87778 A46 1.90273 0.00167 0.00036 -0.01272 -0.01239 1.89034 A47 1.96998 -0.00283 -0.00791 -0.04838 -0.05618 1.91380 A48 1.88486 0.00201 0.00318 0.01428 0.01714 1.90200 A49 1.91363 0.00223 0.00528 0.02653 0.03184 1.94547 A50 1.90602 0.00102 0.00282 0.02479 0.02681 1.93283 D1 -1.00906 0.00070 -0.00125 0.02312 0.02190 -0.98716 D2 -3.13128 0.00016 -0.00231 0.01795 0.01561 -3.11567 D3 0.99713 0.00041 -0.00215 0.02551 0.02337 1.02050 D4 2.03902 0.00136 -0.01002 0.12513 0.11518 2.15420 D5 -0.08321 0.00081 -0.01107 0.11996 0.10890 0.02569 D6 -2.23798 0.00107 -0.01091 0.12752 0.11666 -2.12132 D7 0.00181 -0.00038 -0.00028 -0.02419 -0.02445 -0.02265 D8 3.05118 0.00049 -0.00836 0.07869 0.07033 3.12151 D9 -3.04362 -0.00104 0.00844 -0.12889 -0.12037 3.11919 D10 0.00575 -0.00017 0.00036 -0.02601 -0.02559 -0.01984 D11 3.11903 0.00022 -0.00668 0.00815 0.00149 3.12052 D12 0.97558 -0.00022 0.00225 -0.00866 -0.00633 0.96925 D13 -1.05944 -0.00017 -0.00018 -0.02169 -0.02161 -1.08105 D14 -1.01804 0.00060 -0.00636 0.01775 0.01132 -1.00672 D15 3.12169 0.00016 0.00257 0.00094 0.00350 3.12519 D16 1.08667 0.00021 0.00014 -0.01209 -0.01177 1.07490 D17 1.08018 0.00065 -0.00739 0.01456 0.00709 1.08726 D18 -1.06328 0.00020 0.00155 -0.00225 -0.00073 -1.06401 D19 -3.09830 0.00026 -0.00089 -0.01528 -0.01601 -3.11431 D20 -0.93717 -0.00090 0.00130 -0.01132 -0.01012 -0.94728 D21 -3.06344 -0.00059 0.00043 -0.01025 -0.00989 -3.07334 D22 1.18403 -0.00044 0.00062 -0.00924 -0.00871 1.17532 D23 1.08988 -0.00026 -0.00020 -0.00059 -0.00077 1.08912 D24 -1.03639 0.00006 -0.00107 0.00047 -0.00054 -1.03694 D25 -3.07211 0.00021 -0.00088 0.00148 0.00064 -3.07147 D26 -3.10550 -0.00038 0.00059 -0.00636 -0.00580 -3.11130 D27 1.05141 -0.00007 -0.00028 -0.00529 -0.00558 1.04583 D28 -0.98431 0.00008 -0.00009 -0.00429 -0.00440 -0.98870 D29 0.99616 -0.00043 0.00055 0.01378 0.01440 1.01056 D30 -2.05573 -0.00129 0.00870 -0.08657 -0.07779 -2.13352 D31 3.14054 -0.00031 0.00277 0.00243 0.00520 -3.13744 D32 0.08865 -0.00117 0.01092 -0.09792 -0.08699 0.00166 D33 -1.00066 -0.00021 0.00323 0.00687 0.01005 -0.99061 D34 2.23063 -0.00106 0.01137 -0.09348 -0.08214 2.14849 D35 -0.92264 -0.00022 0.00128 -0.00619 -0.00493 -0.92757 D36 -3.07177 0.00013 0.00048 -0.00843 -0.00813 -3.07989 D37 1.12234 0.00008 0.00238 -0.01559 -0.01341 1.10893 D38 -3.09156 -0.00019 -0.00071 0.00321 0.00257 -3.08898 D39 1.04250 0.00016 -0.00151 0.00097 -0.00062 1.04188 D40 -1.04657 0.00011 0.00039 -0.00619 -0.00591 -1.05248 D41 1.11024 -0.00042 0.00178 -0.00682 -0.00492 1.10532 D42 -1.03889 -0.00007 0.00098 -0.00906 -0.00812 -1.04701 D43 -3.12796 -0.00012 0.00288 -0.01622 -0.01340 -3.14137 D44 3.07616 0.00028 -0.00167 0.01012 0.00855 3.08470 D45 -1.17147 0.00020 -0.00244 0.01084 0.00849 -1.16298 D46 0.95500 0.00057 -0.00315 0.00840 0.00535 0.96035 D47 1.03689 0.00016 -0.00019 0.00919 0.00888 1.04577 D48 3.07245 0.00008 -0.00096 0.00990 0.00882 3.08127 D49 -1.08427 0.00046 -0.00167 0.00747 0.00568 -1.07858 D50 -1.04224 0.00010 0.00025 0.00821 0.00846 -1.03378 D51 0.99332 0.00002 -0.00052 0.00893 0.00840 1.00172 D52 3.11978 0.00039 -0.00123 0.00649 0.00527 3.12505 D53 -0.03614 0.00042 -0.00235 0.00750 0.00507 -0.03106 D54 2.08857 -0.00076 -0.00329 0.00288 -0.00056 2.08801 D55 -2.18932 -0.00016 -0.00666 0.01674 0.00969 -2.17963 D56 -2.15888 0.00074 0.00562 -0.00145 0.00422 -2.15467 D57 -0.03418 -0.00045 0.00468 -0.00607 -0.00142 -0.03560 D58 1.97112 0.00015 0.00131 0.00779 0.00884 1.97996 D59 2.09605 0.00218 0.00109 0.01577 0.01653 2.11258 D60 -2.06243 0.00100 0.00014 0.01115 0.01090 -2.05153 D61 -0.05713 0.00160 -0.00322 0.02501 0.02115 -0.03598 D62 1.83113 0.00115 -0.00009 0.03486 0.03471 1.86584 D63 -2.32674 0.00074 0.00167 0.01744 0.01899 -2.30774 D64 -0.24969 0.00029 -0.00093 0.02412 0.02316 -0.22653 D65 -1.76032 -0.00103 0.00675 -0.04688 -0.04076 -1.80108 D66 0.33240 -0.00062 0.00901 -0.05351 -0.04526 0.28715 D67 2.40367 -0.00019 0.00841 -0.04425 -0.03657 2.36710 D68 -0.01119 0.00012 0.00110 -0.00360 -0.00255 -0.01374 D69 2.10097 -0.00005 0.00170 -0.00500 -0.00334 2.09763 D70 -2.11440 -0.00008 0.00160 -0.00515 -0.00359 -2.11799 D71 -2.11345 -0.00001 -0.00039 -0.00745 -0.00786 -2.12131 D72 -0.00130 -0.00018 0.00020 -0.00885 -0.00865 -0.00995 D73 2.06652 -0.00022 0.00010 -0.00900 -0.00890 2.05762 D74 2.09859 0.00008 -0.00022 -0.00750 -0.00774 2.09085 D75 -2.07244 -0.00010 0.00038 -0.00890 -0.00853 -2.08098 D76 -0.00462 -0.00013 0.00028 -0.00906 -0.00878 -0.01341 D77 0.47571 -0.00230 0.00587 -0.06639 -0.05997 0.41574 D78 2.51938 -0.00118 0.00771 -0.05769 -0.05011 2.46927 D79 -1.64256 -0.00058 0.00644 -0.06723 -0.06037 -1.70293 D80 -0.50864 0.00228 -0.00901 0.07512 0.06611 -0.44253 D81 -2.56384 0.00134 -0.00901 0.08380 0.07535 -2.48849 D82 1.64423 -0.00234 -0.01798 0.03050 0.01199 1.65622 Item Value Threshold Converged? Maximum Force 0.010095 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.244142 0.001800 NO RMS Displacement 0.033126 0.001200 NO Predicted change in Energy=-1.636977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361091 0.464625 0.093370 2 6 0 -0.866132 0.337000 -0.079356 3 6 0 -1.714952 2.776626 0.088133 4 6 0 -2.802714 1.730937 0.164147 5 1 0 -3.004449 -0.409631 0.152546 6 1 0 -3.850939 2.006816 0.270021 7 6 0 -0.442907 1.121409 -1.349601 8 1 0 0.645141 1.054800 -1.474986 9 6 0 -0.930318 2.593971 -1.235142 10 1 0 -0.101339 3.310469 -1.263333 11 1 0 -2.107950 3.795779 0.152787 12 1 0 -0.541291 -0.704765 -0.159569 13 6 0 -0.687911 2.505878 1.227751 14 1 0 0.139822 3.222491 1.150071 15 1 0 -1.168669 2.680296 2.195218 16 6 0 -0.170341 1.043830 1.118176 17 1 0 0.917640 1.022760 0.975036 18 1 0 -0.378483 0.485333 2.036269 19 8 0 -1.021425 0.629226 -2.550860 20 8 0 -1.700316 2.800864 -2.416554 21 6 0 -2.014470 1.544034 -2.973127 22 1 0 -1.972525 1.617570 -4.065203 23 1 0 -3.003353 1.194182 -2.644141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510306 0.000000 3 C 2.400598 2.588498 0.000000 4 C 1.342976 2.398479 1.510784 0.000000 5 H 1.087077 2.276760 3.437904 2.150085 0.000000 6 H 2.151558 3.437938 2.277747 1.089080 2.563116 7 C 2.488566 1.551754 2.534742 2.869084 3.340962 8 H 3.441727 2.178754 3.313316 3.877064 4.255929 9 C 2.888974 2.536509 1.549215 2.491726 3.905038 10 H 3.878911 3.290628 2.171450 3.439483 4.926653 11 H 3.341287 3.682276 1.094213 2.178623 4.299906 12 H 2.177871 1.094180 3.682243 3.339381 2.500333 13 C 2.872815 2.538567 1.557834 2.490819 3.875901 14 H 3.870014 3.293857 2.183275 3.443151 4.906507 15 H 3.278541 3.279672 2.178878 2.774280 4.134035 16 C 2.486985 1.554933 2.539565 2.882997 3.328237 17 H 3.440775 2.182625 3.285298 3.872995 4.255704 18 H 2.775972 2.176160 3.291110 3.306548 3.353367 19 O 2.968797 2.493561 3.472260 3.428997 3.509987 20 O 3.492041 3.496996 2.504847 3.003338 4.313735 21 C 3.269354 3.339090 3.313654 3.240177 3.816634 22 H 4.332897 4.330236 4.319717 4.311551 4.792058 23 H 2.904948 3.446825 3.410195 2.866155 3.223923 6 7 8 9 10 6 H 0.000000 7 C 3.875797 0.000000 8 H 4.915905 1.097273 0.000000 9 C 3.337707 1.555349 2.215547 0.000000 10 H 4.255606 2.217227 2.385388 1.096071 0.000000 11 H 2.500429 3.490242 4.212140 2.181171 2.503479 12 H 4.300114 2.181918 2.496801 3.491398 4.187357 13 C 3.342313 2.935902 3.344763 2.476360 2.682710 14 H 4.263628 3.316998 3.441679 2.688768 2.427018 15 H 3.369648 3.939872 4.404831 3.439713 3.673946 16 C 3.897885 2.483995 2.718386 2.918665 3.288464 17 H 4.919833 2.695322 2.465338 3.281546 3.358903 18 H 4.182402 3.445701 3.701488 3.931030 4.352651 19 O 4.226260 1.421250 2.028808 2.366355 3.113415 20 O 3.531767 2.353728 3.071882 1.425284 2.036257 21 C 3.755635 2.298751 3.091489 2.301813 3.115085 22 H 4.740688 3.156011 3.725334 3.169985 3.770640 23 H 3.141834 2.870020 3.833779 2.870916 3.847985 11 12 13 14 15 11 H 0.000000 12 H 4.775655 0.000000 13 C 2.199069 3.500626 0.000000 14 H 2.525017 4.195523 1.097592 0.000000 15 H 2.509597 4.171002 1.094323 1.760243 0.000000 16 C 3.501361 2.197230 1.554821 2.200859 2.198794 17 H 4.185681 2.529852 2.200295 2.339756 2.930692 18 H 4.183014 2.502907 2.198192 2.923357 2.338272 19 O 4.303174 2.779988 4.232134 4.665877 5.172410 20 O 2.785235 4.327442 3.793802 4.035429 4.643880 21 C 3.853626 3.891460 4.509132 4.945598 5.358941 22 H 4.749145 4.763995 5.518577 5.851227 6.400659 23 H 3.923374 3.980056 4.698230 5.328192 5.384607 16 17 18 19 20 16 C 0.000000 17 H 1.097559 0.000000 18 H 1.094594 1.759254 0.000000 19 O 3.789204 4.043117 4.634202 0.000000 20 O 4.233474 4.638775 5.190043 2.279241 0.000000 21 C 4.515503 4.945401 5.375067 1.414680 1.409995 22 H 5.517650 5.840451 6.407097 2.043196 2.047518 23 H 4.712069 5.338728 5.412823 2.062986 2.081136 21 22 23 21 C 0.000000 22 H 1.095353 0.000000 23 H 1.099326 1.805901 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643994 0.719257 1.460176 2 6 0 -0.742413 1.295506 0.067597 3 6 0 -0.719620 -1.291546 0.151045 4 6 0 -0.616080 -0.622784 1.501788 5 1 0 -0.600548 1.357507 2.339086 6 1 0 -0.529308 -1.203368 2.419114 7 6 0 0.443581 0.760076 -0.777787 8 1 0 0.372021 1.154419 -1.799246 9 6 0 0.439747 -0.794994 -0.748606 10 1 0 0.330385 -1.230068 -1.748667 11 1 0 -0.698024 -2.383303 0.221062 12 1 0 -0.736888 2.389670 0.065825 13 6 0 -2.027947 -0.806913 -0.541960 14 1 0 -2.088395 -1.239097 -1.549071 15 1 0 -2.891529 -1.181368 0.016208 16 6 0 -2.034138 0.746743 -0.601823 17 1 0 -2.087541 1.098892 -1.639983 18 1 0 -2.908634 1.154646 -0.085096 19 8 0 1.721264 1.139347 -0.284195 20 8 0 1.742430 -1.139796 -0.284316 21 6 0 2.327328 0.002371 0.300007 22 1 0 3.395412 0.019085 0.057696 23 1 0 2.174702 0.020299 1.388539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0378078 1.1639573 1.0623549 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2013510792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005125 0.004829 0.000827 Ang= -0.81 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=164758057. 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) = -500.585422294 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.001748586 0.004527103 0.000199780 2 6 0.000267451 -0.000697955 -0.000820334 3 6 -0.000392990 0.000656812 -0.000980761 4 6 0.000021844 -0.004055664 0.001210327 5 1 0.000041494 0.000351203 -0.000787119 6 1 0.001624854 -0.000518013 0.000506783 7 6 0.003381776 -0.000901517 0.002616889 8 1 0.000218003 0.000599594 0.001489674 9 6 0.000195034 -0.001687080 -0.001625126 10 1 0.000395348 -0.000075324 -0.000336520 11 1 0.000050805 -0.000091183 -0.000517011 12 1 -0.000072621 0.000148173 -0.000317571 13 6 -0.000535173 0.000139147 0.000032733 14 1 -0.000028882 -0.000207917 0.000094062 15 1 -0.000023414 -0.000033761 -0.000161380 16 6 0.000495046 -0.000104674 0.001194093 17 1 -0.000059525 0.000107261 -0.000075204 18 1 0.000072648 0.000143187 -0.000155763 19 8 -0.000932060 -0.000563478 -0.000507341 20 8 -0.002549807 0.002387467 0.000607468 21 6 0.001628356 -0.003058292 -0.000248561 22 1 -0.001155969 0.000920936 -0.000411503 23 1 -0.000893634 0.002013974 -0.001007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004527103 RMS 0.001277281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937741 RMS 0.000646192 Search for a local minimum. Step number 11 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 8 10 11 DE= -1.23D-03 DEPred=-1.64D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4488D+00 1.0584D+00 Trust test= 7.51D-01 RLast= 3.53D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00506 0.00710 0.00779 0.00983 Eigenvalues --- 0.01205 0.02134 0.02945 0.03227 0.03751 Eigenvalues --- 0.04153 0.04539 0.04771 0.04860 0.04990 Eigenvalues --- 0.05094 0.05221 0.05774 0.06614 0.06958 Eigenvalues --- 0.07515 0.07605 0.07848 0.07864 0.08177 Eigenvalues --- 0.08386 0.08909 0.09386 0.09878 0.10184 Eigenvalues --- 0.10659 0.11830 0.12299 0.15180 0.15900 Eigenvalues --- 0.16161 0.17071 0.18687 0.22767 0.24439 Eigenvalues --- 0.25689 0.26972 0.27130 0.27509 0.28755 Eigenvalues --- 0.29712 0.29829 0.30264 0.31437 0.31462 Eigenvalues --- 0.31494 0.31567 0.31576 0.31582 0.31583 Eigenvalues --- 0.31588 0.31592 0.33075 0.34853 0.37024 Eigenvalues --- 0.37376 0.37880 0.44428 RFO step: Lambda=-4.95430237D-04 EMin= 4.54640532D-03 Quartic linear search produced a step of -0.12993. Iteration 1 RMS(Cart)= 0.01465758 RMS(Int)= 0.00019087 Iteration 2 RMS(Cart)= 0.00022912 RMS(Int)= 0.00008024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85407 0.00061 0.00014 0.00119 0.00134 2.85540 R2 2.53786 -0.00394 -0.00244 -0.00500 -0.00747 2.53038 R3 2.05428 -0.00035 -0.00011 -0.00031 -0.00042 2.05386 R4 2.93239 -0.00085 0.00044 -0.00675 -0.00629 2.92610 R5 2.06770 -0.00014 0.00003 -0.00005 -0.00002 2.06768 R6 2.93840 0.00050 -0.00058 0.00478 0.00422 2.94262 R7 2.85497 0.00025 -0.00073 0.00152 0.00076 2.85573 R8 2.92759 0.00024 -0.00030 -0.00105 -0.00138 2.92621 R9 2.06776 -0.00013 -0.00004 0.00003 -0.00001 2.06776 R10 2.94388 0.00006 0.00021 -0.00080 -0.00058 2.94330 R11 2.05806 -0.00165 -0.00099 -0.00029 -0.00128 2.05678 R12 2.07355 0.00001 -0.00037 0.00048 0.00011 2.07365 R13 2.93918 0.00003 0.00040 -0.00455 -0.00415 2.93503 R14 2.68577 0.00249 0.00019 0.00834 0.00855 2.69433 R15 2.07127 0.00026 -0.00005 0.00136 0.00131 2.07259 R16 2.69340 0.00086 0.00174 -0.00297 -0.00126 2.69214 R17 2.07415 -0.00016 -0.00005 0.00011 0.00006 2.07421 R18 2.06797 -0.00014 0.00020 -0.00036 -0.00016 2.06781 R19 2.93819 -0.00012 -0.00069 0.00275 0.00210 2.94028 R20 2.07409 -0.00005 0.00011 0.00007 0.00018 2.07427 R21 2.06848 -0.00022 0.00011 -0.00037 -0.00026 2.06822 R22 2.67336 0.00179 -0.00571 0.00639 0.00069 2.67405 R23 2.66450 0.00057 0.00440 -0.00231 0.00209 2.66659 R24 2.06992 0.00043 0.00006 0.00109 0.00115 2.07106 R25 2.07742 -0.00014 0.00049 0.00029 0.00078 2.07820 A1 1.99457 0.00066 0.00049 0.00112 0.00143 1.99600 A2 2.12243 -0.00023 -0.00048 -0.00223 -0.00236 2.12007 A3 2.16619 -0.00043 -0.00053 0.00110 0.00092 2.16711 A4 1.89744 -0.00026 -0.00158 -0.00032 -0.00194 1.89550 A5 1.96352 0.00036 -0.00042 0.00069 0.00033 1.96384 A6 1.89277 -0.00038 0.00131 -0.00022 0.00102 1.89378 A7 1.91803 -0.00021 0.00043 -0.00388 -0.00344 1.91460 A8 1.85314 0.00042 -0.00004 -0.00008 -0.00009 1.85304 A9 1.93522 0.00006 0.00028 0.00374 0.00403 1.93925 A10 1.90290 0.00026 0.00026 0.00382 0.00400 1.90690 A11 1.96395 0.00038 0.00030 -0.00026 0.00012 1.96407 A12 1.89397 -0.00074 0.00020 -0.00832 -0.00815 1.88582 A13 1.92004 -0.00035 0.00063 -0.00489 -0.00423 1.91581 A14 1.84466 0.00050 -0.00068 0.00464 0.00397 1.84864 A15 1.93418 -0.00002 -0.00077 0.00529 0.00453 1.93870 A16 1.99679 0.00031 0.00031 0.00031 0.00039 1.99718 A17 2.16576 -0.00025 -0.00053 0.00101 0.00085 2.16661 A18 2.12063 -0.00007 -0.00027 -0.00136 -0.00126 2.11938 A19 1.91060 -0.00032 0.00061 -0.00037 0.00027 1.91087 A20 1.91015 0.00048 -0.00039 0.00133 0.00083 1.91098 A21 1.98866 -0.00006 -0.00053 -0.00565 -0.00605 1.98261 A22 1.95695 0.00011 -0.00093 0.00076 -0.00010 1.95684 A23 1.86087 0.00096 0.00228 0.00924 0.01147 1.87234 A24 1.83642 -0.00118 -0.00111 -0.00536 -0.00654 1.82988 A25 1.91049 -0.00080 -0.00003 0.00115 0.00109 1.91158 A26 1.90493 0.00047 0.00105 -0.00015 0.00091 1.90584 A27 2.00124 -0.00064 0.00010 -0.01223 -0.01214 1.98910 A28 1.96059 -0.00012 -0.00087 -0.00373 -0.00458 1.95601 A29 1.81907 0.00149 0.00083 0.01193 0.01275 1.83182 A30 1.86752 -0.00037 -0.00118 0.00311 0.00197 1.86948 A31 1.90915 0.00002 -0.00055 0.00337 0.00283 1.91199 A32 1.90647 -0.00017 0.00047 -0.00228 -0.00179 1.90468 A33 1.90851 0.00032 0.00009 -0.00096 -0.00092 1.90759 A34 1.86483 0.00007 0.00004 0.00036 0.00039 1.86522 A35 1.93683 -0.00017 -0.00010 -0.00030 -0.00036 1.93647 A36 1.93737 -0.00008 0.00004 -0.00013 -0.00010 1.93727 A37 1.91004 -0.00074 -0.00003 -0.00088 -0.00096 1.90908 A38 1.91177 0.00023 0.00011 -0.00152 -0.00140 1.91037 A39 1.90598 0.00026 -0.00003 0.00206 0.00203 1.90801 A40 1.93608 0.00020 -0.00001 -0.00216 -0.00215 1.93393 A41 1.93626 0.00016 -0.00011 0.00222 0.00209 1.93835 A42 1.86302 -0.00009 0.00009 0.00034 0.00043 1.86345 A43 1.89028 0.00040 -0.00003 0.00507 0.00500 1.89529 A44 1.89460 -0.00032 -0.00504 0.00425 -0.00108 1.89351 A45 1.87778 -0.00013 0.00090 0.00622 0.00702 1.88480 A46 1.89034 0.00157 0.00161 0.00647 0.00809 1.89843 A47 1.91380 0.00190 0.00730 0.00262 0.00997 1.92377 A48 1.90200 -0.00065 -0.00223 -0.00230 -0.00445 1.89754 A49 1.94547 -0.00161 -0.00414 -0.00789 -0.01204 1.93342 A50 1.93283 -0.00096 -0.00348 -0.00443 -0.00788 1.92495 D1 -0.98716 -0.00013 -0.00284 -0.02066 -0.02349 -1.01065 D2 -3.11567 0.00008 -0.00203 -0.01598 -0.01801 -3.13367 D3 1.02050 0.00003 -0.00304 -0.02104 -0.02409 0.99642 D4 2.15420 -0.00019 -0.01497 -0.01259 -0.02755 2.12665 D5 0.02569 0.00002 -0.01415 -0.00791 -0.02206 0.00363 D6 -2.12132 -0.00003 -0.01516 -0.01297 -0.02814 -2.14946 D7 -0.02265 0.00068 0.00318 0.03551 0.03868 0.01603 D8 3.12151 0.00033 -0.00914 0.05210 0.04294 -3.11873 D9 3.11919 0.00074 0.01564 0.02721 0.04286 -3.12114 D10 -0.01984 0.00039 0.00333 0.04380 0.04712 0.02728 D11 3.12052 -0.00057 -0.00019 -0.01042 -0.01067 3.10986 D12 0.96925 -0.00081 0.00082 -0.01199 -0.01126 0.95799 D13 -1.08105 0.00040 0.00281 -0.00259 0.00017 -1.08087 D14 -1.00672 -0.00042 -0.00147 -0.01227 -0.01374 -1.02046 D15 3.12519 -0.00066 -0.00046 -0.01385 -0.01433 3.11086 D16 1.07490 0.00054 0.00153 -0.00444 -0.00290 1.07200 D17 1.08726 -0.00022 -0.00092 -0.00995 -0.01085 1.07641 D18 -1.06401 -0.00046 0.00010 -0.01153 -0.01144 -1.07545 D19 -3.11431 0.00074 0.00208 -0.00213 -0.00001 -3.11431 D20 -0.94728 0.00022 0.00131 -0.00546 -0.00408 -0.95136 D21 -3.07334 0.00030 0.00129 -0.00126 0.00007 -3.07327 D22 1.17532 0.00013 0.00113 -0.00199 -0.00082 1.17450 D23 1.08912 -0.00005 0.00010 -0.00599 -0.00588 1.08323 D24 -1.03694 0.00003 0.00007 -0.00179 -0.00174 -1.03867 D25 -3.07147 -0.00015 -0.00008 -0.00251 -0.00262 -3.07409 D26 -3.11130 -0.00002 0.00075 -0.00865 -0.00787 -3.11917 D27 1.04583 0.00006 0.00072 -0.00445 -0.00372 1.04211 D28 -0.98870 -0.00011 0.00057 -0.00517 -0.00461 -0.99331 D29 1.01056 -0.00037 -0.00187 -0.02643 -0.02835 0.98221 D30 -2.13352 -0.00003 0.01011 -0.04255 -0.03248 -2.16601 D31 -3.13744 -0.00038 -0.00068 -0.03013 -0.03083 3.11492 D32 0.00166 -0.00005 0.01130 -0.04624 -0.03496 -0.03330 D33 -0.99061 -0.00069 -0.00131 -0.02950 -0.03078 -1.02139 D34 2.14849 -0.00035 0.01067 -0.04561 -0.03492 2.11358 D35 -0.92757 0.00015 0.00064 -0.00734 -0.00661 -0.93418 D36 -3.07989 0.00052 0.00106 -0.00334 -0.00221 -3.08211 D37 1.10893 0.00108 0.00174 0.00090 0.00263 1.11156 D38 -3.08898 -0.00026 -0.00033 -0.00634 -0.00664 -3.09562 D39 1.04188 0.00011 0.00008 -0.00235 -0.00224 1.03964 D40 -1.05248 0.00067 0.00077 0.00190 0.00260 -1.04988 D41 1.10532 -0.00033 0.00064 -0.01273 -0.01207 1.09325 D42 -1.04701 0.00004 0.00106 -0.00873 -0.00767 -1.05468 D43 -3.14137 0.00060 0.00174 -0.00448 -0.00282 3.13900 D44 3.08470 0.00006 -0.00111 0.00176 0.00057 3.08527 D45 -1.16298 0.00006 -0.00110 0.00280 0.00163 -1.16135 D46 0.96035 0.00005 -0.00070 0.00061 -0.00019 0.96016 D47 1.04577 -0.00013 -0.00115 -0.00105 -0.00216 1.04361 D48 3.08127 -0.00013 -0.00115 0.00000 -0.00110 3.08017 D49 -1.07858 -0.00014 -0.00074 -0.00220 -0.00292 -1.08150 D50 -1.03378 0.00001 -0.00110 -0.00077 -0.00189 -1.03567 D51 1.00172 0.00001 -0.00109 0.00027 -0.00083 1.00089 D52 3.12505 0.00000 -0.00068 -0.00192 -0.00265 3.12240 D53 -0.03106 0.00031 -0.00066 0.01934 0.01868 -0.01238 D54 2.08801 0.00026 0.00007 0.01746 0.01755 2.10555 D55 -2.17963 0.00063 -0.00126 0.02623 0.02502 -2.15460 D56 -2.15467 0.00032 -0.00055 0.01837 0.01783 -2.13683 D57 -0.03560 0.00027 0.00018 0.01650 0.01670 -0.01890 D58 1.97996 0.00064 -0.00115 0.02527 0.02417 2.00413 D59 2.11258 -0.00020 -0.00215 0.01013 0.00807 2.12065 D60 -2.05153 -0.00025 -0.00142 0.00825 0.00693 -2.04460 D61 -0.03598 0.00012 -0.00275 0.01702 0.01441 -0.02158 D62 1.86584 -0.00005 -0.00451 0.00632 0.00183 1.86767 D63 -2.30774 0.00017 -0.00247 0.00882 0.00640 -2.30134 D64 -0.22653 0.00018 -0.00301 0.01148 0.00851 -0.21802 D65 -1.80108 0.00003 0.00530 -0.04159 -0.03613 -1.83721 D66 0.28715 -0.00031 0.00588 -0.03892 -0.03304 0.25411 D67 2.36710 0.00011 0.00475 -0.03589 -0.03103 2.33607 D68 -0.01374 0.00005 0.00033 0.01008 0.01040 -0.00334 D69 2.09763 -0.00002 0.00043 0.00622 0.00666 2.10429 D70 -2.11799 0.00010 0.00047 0.00668 0.00716 -2.11083 D71 -2.12131 -0.00008 0.00102 0.00670 0.00770 -2.11361 D72 -0.00995 -0.00015 0.00112 0.00284 0.00396 -0.00599 D73 2.05762 -0.00003 0.00116 0.00330 0.00446 2.06208 D74 2.09085 0.00000 0.00101 0.00653 0.00751 2.09836 D75 -2.08098 -0.00007 0.00111 0.00267 0.00377 -2.07720 D76 -0.01341 0.00005 0.00114 0.00313 0.00427 -0.00914 D77 0.41574 -0.00036 0.00779 -0.03609 -0.02848 0.38726 D78 2.46927 -0.00036 0.00651 -0.03200 -0.02555 2.44372 D79 -1.70293 0.00057 0.00784 -0.03186 -0.02408 -1.72701 D80 -0.44253 0.00069 -0.00859 0.04919 0.04057 -0.40196 D81 -2.48849 -0.00074 -0.00979 0.03933 0.02950 -2.45899 D82 1.65622 0.00198 -0.00156 0.05169 0.05007 1.70629 Item Value Threshold Converged? Maximum Force 0.003938 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.106885 0.001800 NO RMS Displacement 0.014642 0.001200 NO Predicted change in Energy=-2.869710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362763 0.469057 0.085376 2 6 0 -0.866503 0.337757 -0.079331 3 6 0 -1.712473 2.777205 0.088388 4 6 0 -2.799003 1.731217 0.183484 5 1 0 -3.009193 -0.404175 0.114476 6 1 0 -3.841957 2.007604 0.326583 7 6 0 -0.438095 1.121486 -1.344188 8 1 0 0.651568 1.062748 -1.459590 9 6 0 -0.936734 2.588609 -1.238435 10 1 0 -0.110384 3.308633 -1.278521 11 1 0 -2.105740 3.796705 0.145442 12 1 0 -0.544110 -0.704377 -0.164368 13 6 0 -0.683613 2.509151 1.226585 14 1 0 0.147947 3.220943 1.145123 15 1 0 -1.163079 2.690277 2.193365 16 6 0 -0.173099 1.042982 1.123422 17 1 0 0.915365 1.018032 0.983885 18 1 0 -0.386574 0.486704 2.041474 19 8 0 -1.018783 0.624179 -2.547653 20 8 0 -1.727876 2.793047 -2.405413 21 6 0 -2.010953 1.535741 -2.980091 22 1 0 -1.954846 1.626854 -4.070815 23 1 0 -3.008075 1.184122 -2.677542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511014 0.000000 3 C 2.398006 2.587412 0.000000 4 C 1.339022 2.396948 1.511185 0.000000 5 H 1.086854 2.275773 3.435599 2.146821 0.000000 6 H 2.147864 3.436056 2.276779 1.088402 2.560305 7 C 2.484686 1.548428 2.533322 2.877402 3.326543 8 H 3.438834 2.176067 3.305190 3.879817 4.246259 9 C 2.877245 2.532744 1.548483 2.494999 3.883582 10 H 3.872546 3.291789 2.171991 3.443018 4.912074 11 H 3.338099 3.681108 1.094210 2.179059 4.297042 12 H 2.178719 1.094171 3.681082 3.337314 2.498901 13 C 2.878173 2.540436 1.557529 2.483568 3.890061 14 H 3.872932 3.292592 2.185121 3.439265 4.916426 15 H 3.288872 3.284427 2.177227 2.763271 4.159994 16 C 2.490292 1.557166 2.539389 2.872720 3.340009 17 H 3.443082 2.183634 3.286660 3.865981 4.263883 18 H 2.780639 2.179526 3.289216 3.289491 3.374184 19 O 2.960268 2.489546 3.473533 3.442939 3.479393 20 O 3.465262 3.490139 2.493899 2.996195 4.267768 21 C 3.264762 3.340560 3.323535 3.266106 3.786304 22 H 4.333684 4.333383 4.322155 4.338498 4.770051 23 H 2.925998 3.471796 3.444832 2.920359 3.212173 6 7 8 9 10 6 H 0.000000 7 C 3.893964 0.000000 8 H 4.926959 1.097330 0.000000 9 C 3.350696 1.553150 2.213564 0.000000 10 H 4.265404 2.212536 2.378519 1.096766 0.000000 11 H 2.499628 3.486665 4.201594 2.177427 2.499466 12 H 4.297868 2.176462 2.495992 3.485904 4.187326 13 C 3.322151 2.931683 3.330213 2.479255 2.691341 14 H 4.249886 3.308751 3.419937 2.694017 2.438950 15 H 3.335762 3.937130 4.391568 3.440759 3.680288 16 C 3.876334 2.483039 2.711534 2.924119 3.302489 17 H 4.903408 2.694899 2.458080 3.291761 3.378978 18 H 4.146524 3.445041 3.696892 3.934271 4.365997 19 O 4.259742 1.425777 2.041150 2.362153 3.105185 20 O 3.542607 2.363017 3.090351 1.424618 2.037644 21 C 3.809111 2.306874 3.102364 2.301270 3.106549 22 H 4.800341 3.160764 3.732306 3.159731 3.745307 23 H 3.224632 2.895955 3.858902 2.886879 3.855829 11 12 13 14 15 11 H 0.000000 12 H 4.774349 0.000000 13 C 2.202069 3.504422 0.000000 14 H 2.531792 4.195455 1.097623 0.000000 15 H 2.511331 4.179199 1.094239 1.760456 0.000000 16 C 3.503503 2.202116 1.555930 2.201603 2.199641 17 H 4.189402 2.532834 2.199789 2.338321 2.929023 18 H 4.184086 2.511818 2.200583 2.926640 2.341317 19 O 4.301064 2.769552 4.232059 4.662728 5.173667 20 O 2.767124 4.319208 3.789787 4.038331 4.634471 21 C 3.858743 3.885621 4.517242 4.951580 5.368100 22 H 4.744244 4.762892 5.518779 5.845415 6.402946 23 H 3.950828 3.994195 4.732973 5.359280 5.422016 16 17 18 19 20 16 C 0.000000 17 H 1.097656 0.000000 18 H 1.094457 1.759503 0.000000 19 O 3.790430 4.045714 4.634509 0.000000 20 O 4.234706 4.650241 5.185857 2.286270 0.000000 21 C 4.523200 4.954237 5.381004 1.415044 1.411101 22 H 5.522285 5.844551 6.412449 2.049780 2.045748 23 H 4.743874 5.369080 5.443140 2.070674 2.074031 21 22 23 21 C 0.000000 22 H 1.095960 0.000000 23 H 1.099739 1.801808 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627480 0.695664 1.468679 2 6 0 -0.735591 1.295697 0.086132 3 6 0 -0.723315 -1.291321 0.129598 4 6 0 -0.632537 -0.643150 1.491697 5 1 0 -0.549044 1.321061 2.354105 6 1 0 -0.583090 -1.238581 2.401443 7 6 0 0.439797 0.769896 -0.773881 8 1 0 0.356973 1.171597 -1.791677 9 6 0 0.440555 -0.783156 -0.756390 10 1 0 0.339019 -1.206681 -1.762974 11 1 0 -0.698223 -2.383955 0.182659 12 1 0 -0.720660 2.389655 0.101737 13 6 0 -2.030527 -0.793619 -0.555518 14 1 0 -2.092384 -1.204962 -1.571268 15 1 0 -2.893527 -1.178706 -0.003886 16 6 0 -2.035956 0.762041 -0.583964 17 1 0 -2.094473 1.132941 -1.615399 18 1 0 -2.906449 1.162023 -0.054726 19 8 0 1.722771 1.141437 -0.275108 20 8 0 1.732719 -1.144810 -0.277791 21 6 0 2.335827 -0.002142 0.289462 22 1 0 3.399617 0.001622 0.025900 23 1 0 2.213680 0.001523 1.382390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397325 1.1639579 1.0612894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1501047321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006549 -0.000540 0.001652 Ang= -0.78 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=164758057. 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) = -500.585629568 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000039699 0.000305993 0.000861196 2 6 0.000003440 -0.000588526 -0.000982081 3 6 0.000031776 0.000399374 0.001436897 4 6 -0.000963809 0.000016795 -0.000431656 5 1 0.000075946 0.000184390 0.000819843 6 1 0.000954064 -0.000374465 -0.001034919 7 6 0.000234204 -0.000177190 -0.000618370 8 1 -0.000142821 0.000189634 0.000097928 9 6 0.000115591 0.000519130 0.000288738 10 1 0.000072320 -0.000017002 -0.000014037 11 1 0.000126243 -0.000141769 0.000050132 12 1 -0.000027035 0.000122581 0.000131091 13 6 -0.000203054 0.000216549 0.000266775 14 1 0.000008582 -0.000202542 0.000072989 15 1 0.000169976 -0.000024322 0.000015470 16 6 0.000160591 -0.000074535 0.000025887 17 1 -0.000134344 -0.000022492 -0.000011349 18 1 -0.000131277 0.000150998 -0.000208315 19 8 0.000047826 0.000382509 -0.000046922 20 8 -0.000141423 0.000380464 0.000489092 21 6 0.000176407 -0.001605438 -0.000390008 22 1 -0.000249788 -0.000083651 -0.000385712 23 1 -0.000143716 0.000443515 -0.000432669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605438 RMS 0.000444085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145628 RMS 0.000248833 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.07D-04 DEPred=-2.87D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.4488D+00 5.5038D-01 Trust test= 7.22D-01 RLast= 1.83D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00464 0.00564 0.00648 0.00759 0.01013 Eigenvalues --- 0.01607 0.02136 0.02935 0.03222 0.03812 Eigenvalues --- 0.04163 0.04555 0.04758 0.04864 0.04989 Eigenvalues --- 0.05096 0.05227 0.05745 0.06620 0.06906 Eigenvalues --- 0.07476 0.07627 0.07820 0.07853 0.08087 Eigenvalues --- 0.08450 0.08905 0.09418 0.09813 0.10158 Eigenvalues --- 0.10515 0.11903 0.12281 0.14834 0.15922 Eigenvalues --- 0.16134 0.17273 0.18777 0.22056 0.24143 Eigenvalues --- 0.25572 0.26946 0.27042 0.27519 0.28803 Eigenvalues --- 0.29643 0.29790 0.30275 0.31454 0.31462 Eigenvalues --- 0.31512 0.31550 0.31573 0.31577 0.31583 Eigenvalues --- 0.31585 0.31592 0.33363 0.34483 0.37146 Eigenvalues --- 0.37331 0.37941 0.43968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.43284519D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79879 0.20121 Iteration 1 RMS(Cart)= 0.01170041 RMS(Int)= 0.00011849 Iteration 2 RMS(Cart)= 0.00013810 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85540 0.00006 -0.00027 0.00118 0.00091 2.85631 R2 2.53038 -0.00031 0.00150 -0.00745 -0.00594 2.52445 R3 2.05386 -0.00017 0.00008 -0.00112 -0.00104 2.05282 R4 2.92610 0.00041 0.00126 -0.00212 -0.00087 2.92524 R5 2.06768 -0.00013 0.00000 -0.00071 -0.00071 2.06698 R6 2.94262 0.00006 -0.00085 0.00196 0.00111 2.94372 R7 2.85573 0.00005 -0.00015 0.00022 0.00008 2.85581 R8 2.92621 0.00051 0.00028 0.00038 0.00067 2.92688 R9 2.06776 -0.00017 0.00000 -0.00076 -0.00076 2.06699 R10 2.94330 0.00004 0.00012 0.00091 0.00103 2.94433 R11 2.05678 -0.00115 0.00026 -0.00447 -0.00421 2.05257 R12 2.07365 -0.00016 -0.00002 -0.00069 -0.00071 2.07294 R13 2.93503 0.00026 0.00084 -0.00132 -0.00049 2.93454 R14 2.69433 0.00029 -0.00172 0.00465 0.00294 2.69727 R15 2.07259 0.00004 -0.00026 0.00051 0.00025 2.07283 R16 2.69214 0.00049 0.00025 -0.00025 0.00000 2.69214 R17 2.07421 -0.00013 -0.00001 -0.00056 -0.00057 2.07364 R18 2.06781 -0.00007 0.00003 -0.00066 -0.00062 2.06719 R19 2.94028 0.00004 -0.00042 0.00140 0.00097 2.94126 R20 2.07427 -0.00013 -0.00004 -0.00049 -0.00053 2.07374 R21 2.06822 -0.00023 0.00005 -0.00109 -0.00104 2.06719 R22 2.67405 -0.00017 -0.00014 0.00277 0.00263 2.67668 R23 2.66659 0.00111 -0.00042 0.00204 0.00161 2.66821 R24 2.07106 0.00036 -0.00023 0.00187 0.00164 2.07271 R25 2.07820 -0.00013 -0.00016 0.00062 0.00046 2.07867 A1 1.99600 0.00009 -0.00029 0.00197 0.00162 1.99762 A2 2.12007 0.00009 0.00047 -0.00106 -0.00058 2.11949 A3 2.16711 -0.00019 -0.00019 -0.00087 -0.00106 2.16605 A4 1.89550 0.00023 0.00039 0.00567 0.00603 1.90153 A5 1.96384 0.00012 -0.00007 0.00117 0.00110 1.96494 A6 1.89378 -0.00041 -0.00020 -0.00625 -0.00644 1.88734 A7 1.91460 0.00002 0.00069 -0.00063 0.00005 1.91465 A8 1.85304 0.00008 0.00002 -0.00103 -0.00099 1.85205 A9 1.93925 -0.00003 -0.00081 0.00104 0.00022 1.93947 A10 1.90690 -0.00026 -0.00081 -0.00422 -0.00502 1.90188 A11 1.96407 0.00008 -0.00002 0.00072 0.00068 1.96475 A12 1.88582 0.00008 0.00164 -0.00045 0.00117 1.88699 A13 1.91581 -0.00003 0.00085 -0.00327 -0.00243 1.91338 A14 1.84864 0.00012 -0.00080 0.00398 0.00319 1.85182 A15 1.93870 0.00001 -0.00091 0.00338 0.00247 1.94117 A16 1.99718 0.00012 -0.00008 0.00081 0.00068 1.99786 A17 2.16661 -0.00018 -0.00017 -0.00042 -0.00061 2.16600 A18 2.11938 0.00006 0.00025 -0.00030 -0.00007 2.11931 A19 1.91087 0.00008 -0.00005 -0.00164 -0.00169 1.90918 A20 1.91098 -0.00031 -0.00017 0.00101 0.00084 1.91182 A21 1.98261 0.00017 0.00122 -0.00086 0.00036 1.98297 A22 1.95684 -0.00005 0.00002 -0.00167 -0.00165 1.95520 A23 1.87234 -0.00011 -0.00231 0.00476 0.00246 1.87480 A24 1.82988 0.00022 0.00132 -0.00159 -0.00028 1.82960 A25 1.91158 0.00020 -0.00022 -0.00028 -0.00050 1.91108 A26 1.90584 -0.00017 -0.00018 0.00107 0.00088 1.90672 A27 1.98910 0.00032 0.00244 -0.00649 -0.00402 1.98508 A28 1.95601 0.00003 0.00092 -0.00142 -0.00049 1.95552 A29 1.83182 -0.00044 -0.00257 0.00547 0.00287 1.83469 A30 1.86948 0.00005 -0.00040 0.00165 0.00125 1.87073 A31 1.91199 0.00019 -0.00057 0.00147 0.00091 1.91290 A32 1.90468 0.00016 0.00036 0.00064 0.00100 1.90568 A33 1.90759 -0.00028 0.00019 0.00020 0.00038 1.90796 A34 1.86522 -0.00007 -0.00008 -0.00035 -0.00043 1.86479 A35 1.93647 -0.00006 0.00007 -0.00224 -0.00217 1.93430 A36 1.93727 0.00007 0.00002 0.00033 0.00035 1.93762 A37 1.90908 0.00035 0.00019 -0.00107 -0.00088 1.90820 A38 1.91037 -0.00013 0.00028 0.00050 0.00078 1.91115 A39 1.90801 -0.00013 -0.00041 -0.00043 -0.00083 1.90718 A40 1.93393 -0.00001 0.00043 0.00036 0.00080 1.93474 A41 1.93835 -0.00021 -0.00042 -0.00021 -0.00064 1.93771 A42 1.86345 0.00011 -0.00009 0.00089 0.00080 1.86426 A43 1.89529 0.00041 -0.00101 0.00375 0.00269 1.89797 A44 1.89351 0.00043 0.00022 0.00322 0.00338 1.89689 A45 1.88480 -0.00056 -0.00141 0.00361 0.00215 1.88695 A46 1.89843 0.00023 -0.00163 0.00515 0.00354 1.90196 A47 1.92377 0.00059 -0.00201 0.00906 0.00706 1.93084 A48 1.89754 0.00031 0.00090 -0.00192 -0.00102 1.89653 A49 1.93342 -0.00020 0.00242 -0.00856 -0.00612 1.92730 A50 1.92495 -0.00037 0.00159 -0.00702 -0.00544 1.91951 D1 -1.01065 0.00036 0.00473 0.01630 0.02104 -0.98961 D2 -3.13367 0.00010 0.00362 0.01240 0.01604 -3.11764 D3 0.99642 0.00036 0.00485 0.01477 0.01962 1.01604 D4 2.12665 0.00022 0.00554 0.02701 0.03256 2.15921 D5 0.00363 -0.00004 0.00444 0.02311 0.02755 0.03118 D6 -2.14946 0.00022 0.00566 0.02548 0.03114 -2.11833 D7 0.01603 -0.00071 -0.00778 -0.01802 -0.02581 -0.00978 D8 -3.11873 -0.00057 -0.00864 -0.03190 -0.04055 3.12390 D9 -3.12114 -0.00057 -0.00862 -0.02906 -0.03768 3.12437 D10 0.02728 -0.00043 -0.00948 -0.04294 -0.05242 -0.02514 D11 3.10986 -0.00033 0.00215 -0.01276 -0.01062 3.09924 D12 0.95799 -0.00012 0.00227 -0.01026 -0.00801 0.94998 D13 -1.08087 -0.00030 -0.00003 -0.00841 -0.00844 -1.08931 D14 -1.02046 -0.00002 0.00276 -0.00803 -0.00527 -1.02573 D15 3.11086 0.00018 0.00288 -0.00553 -0.00266 3.10820 D16 1.07200 0.00001 0.00058 -0.00368 -0.00309 1.06891 D17 1.07641 0.00000 0.00218 -0.00774 -0.00556 1.07086 D18 -1.07545 0.00020 0.00230 -0.00524 -0.00295 -1.07840 D19 -3.11431 0.00003 0.00000 -0.00339 -0.00338 -3.11769 D20 -0.95136 0.00003 0.00082 -0.00016 0.00069 -0.95067 D21 -3.07327 -0.00010 -0.00001 -0.00024 -0.00023 -3.07350 D22 1.17450 -0.00009 0.00016 -0.00135 -0.00117 1.17333 D23 1.08323 0.00013 0.00118 0.00284 0.00402 1.08726 D24 -1.03867 0.00000 0.00035 0.00275 0.00310 -1.03557 D25 -3.07409 0.00002 0.00053 0.00164 0.00216 -3.07192 D26 -3.11917 0.00018 0.00158 0.00202 0.00361 -3.11556 D27 1.04211 0.00005 0.00075 0.00193 0.00268 1.04479 D28 -0.99331 0.00007 0.00093 0.00082 0.00175 -0.99156 D29 0.98221 0.00038 0.00570 0.01266 0.01836 1.00057 D30 -2.16601 0.00025 0.00654 0.02613 0.03266 -2.13335 D31 3.11492 0.00022 0.00620 0.00598 0.01218 3.12709 D32 -0.03330 0.00008 0.00703 0.01944 0.02647 -0.00682 D33 -1.02139 0.00034 0.00619 0.01041 0.01659 -1.00480 D34 2.11358 0.00020 0.00703 0.02387 0.03089 2.14447 D35 -0.93418 0.00004 0.00133 -0.00571 -0.00435 -0.93854 D36 -3.08211 -0.00002 0.00045 -0.00446 -0.00400 -3.08611 D37 1.11156 -0.00018 -0.00053 -0.00307 -0.00359 1.10797 D38 -3.09562 0.00013 0.00134 -0.00163 -0.00029 -3.09591 D39 1.03964 0.00007 0.00045 -0.00037 0.00007 1.03970 D40 -1.04988 -0.00008 -0.00052 0.00101 0.00048 -1.04940 D41 1.09325 0.00007 0.00243 -0.00620 -0.00377 1.08948 D42 -1.05468 0.00001 0.00154 -0.00495 -0.00341 -1.05809 D43 3.13900 -0.00015 0.00057 -0.00356 -0.00300 3.13599 D44 3.08527 -0.00019 -0.00012 -0.00002 -0.00013 3.08514 D45 -1.16135 -0.00007 -0.00033 0.00076 0.00044 -1.16091 D46 0.96016 -0.00006 0.00004 0.00170 0.00173 0.96189 D47 1.04361 0.00001 0.00043 0.00306 0.00349 1.04710 D48 3.08017 0.00014 0.00022 0.00384 0.00406 3.08424 D49 -1.08150 0.00015 0.00059 0.00477 0.00535 -1.07615 D50 -1.03567 -0.00003 0.00038 0.00277 0.00315 -1.03252 D51 1.00089 0.00009 0.00017 0.00355 0.00372 1.00461 D52 3.12240 0.00010 0.00053 0.00449 0.00501 3.12741 D53 -0.01238 0.00000 -0.00376 0.00681 0.00305 -0.00933 D54 2.10555 -0.00005 -0.00353 0.00703 0.00350 2.10906 D55 -2.15460 -0.00023 -0.00503 0.01146 0.00642 -2.14819 D56 -2.13683 0.00014 -0.00359 0.00930 0.00571 -2.13112 D57 -0.01890 0.00009 -0.00336 0.00952 0.00616 -0.01274 D58 2.00413 -0.00009 -0.00486 0.01395 0.00907 2.01320 D59 2.12065 0.00016 -0.00162 0.00540 0.00377 2.12442 D60 -2.04460 0.00011 -0.00139 0.00562 0.00422 -2.04039 D61 -0.02158 -0.00007 -0.00290 0.01005 0.00713 -0.01444 D62 1.86767 -0.00011 -0.00037 0.00979 0.00941 1.87708 D63 -2.30134 0.00002 -0.00129 0.01052 0.00923 -2.29211 D64 -0.21802 0.00003 -0.00171 0.01007 0.00837 -0.20965 D65 -1.83721 -0.00016 0.00727 -0.02630 -0.01905 -1.85625 D66 0.25411 -0.00002 0.00665 -0.02665 -0.02001 0.23409 D67 2.33607 -0.00018 0.00624 -0.02475 -0.01852 2.31754 D68 -0.00334 -0.00004 -0.00209 -0.00369 -0.00577 -0.00911 D69 2.10429 0.00002 -0.00134 -0.00354 -0.00487 2.09942 D70 -2.11083 0.00002 -0.00144 -0.00233 -0.00376 -2.11459 D71 -2.11361 -0.00006 -0.00155 -0.00423 -0.00577 -2.11939 D72 -0.00599 0.00001 -0.00080 -0.00408 -0.00487 -0.01086 D73 2.06208 0.00000 -0.00090 -0.00287 -0.00376 2.05832 D74 2.09836 0.00002 -0.00151 -0.00255 -0.00406 2.09429 D75 -2.07720 0.00008 -0.00076 -0.00240 -0.00316 -2.08036 D76 -0.00914 0.00008 -0.00086 -0.00119 -0.00205 -0.01119 D77 0.38726 -0.00023 0.00573 -0.02733 -0.02159 0.36567 D78 2.44372 -0.00004 0.00514 -0.02479 -0.01965 2.42407 D79 -1.72701 0.00001 0.00485 -0.02457 -0.01971 -1.74671 D80 -0.40196 0.00014 -0.00816 0.03468 0.02653 -0.37543 D81 -2.45899 0.00001 -0.00594 0.02761 0.02169 -2.43731 D82 1.70629 0.00039 -0.01007 0.04294 0.03286 1.73915 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.094460 0.001800 NO RMS Displacement 0.011699 0.001200 NO Predicted change in Energy=-1.040094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361993 0.470624 0.101685 2 6 0 -0.867263 0.336798 -0.078548 3 6 0 -1.711917 2.776718 0.091642 4 6 0 -2.798660 1.730521 0.182630 5 1 0 -3.005518 -0.402298 0.164462 6 1 0 -3.842837 2.007004 0.296752 7 6 0 -0.441258 1.120874 -1.343439 8 1 0 0.648358 1.064658 -1.456950 9 6 0 -0.940902 2.587423 -1.238243 10 1 0 -0.115030 3.307913 -1.283102 11 1 0 -2.104768 3.796055 0.146714 12 1 0 -0.546244 -0.705241 -0.165106 13 6 0 -0.682881 2.506637 1.229943 14 1 0 0.148523 3.218443 1.151099 15 1 0 -1.161815 2.684511 2.197217 16 6 0 -0.169009 1.041400 1.122521 17 1 0 0.918667 1.018461 0.978758 18 1 0 -0.378765 0.483723 2.039928 19 8 0 -1.022595 0.622429 -2.547963 20 8 0 -1.741090 2.791554 -2.399091 21 6 0 -2.009417 1.537467 -2.989751 22 1 0 -1.938149 1.640270 -4.079425 23 1 0 -3.014408 1.188554 -2.710079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511493 0.000000 3 C 2.395990 2.587589 0.000000 4 C 1.335879 2.396033 1.511230 0.000000 5 H 1.086305 2.275402 3.432906 2.142904 0.000000 6 H 2.142758 3.432853 2.274940 1.086173 2.554082 7 C 2.490066 1.547969 2.532954 2.873657 3.342043 8 H 3.441574 2.174139 3.301543 3.874730 4.258139 9 C 2.880233 2.532910 1.548836 2.490868 3.894696 10 H 3.875137 3.293073 2.173048 3.440698 4.920978 11 H 3.335668 3.680845 1.093806 2.179267 4.293930 12 H 2.179628 1.093796 3.680863 3.335751 2.499684 13 C 2.870145 2.540541 1.558072 2.485105 3.871924 14 H 3.867101 3.293590 2.186049 3.440601 4.902163 15 H 3.276122 3.282929 2.178201 2.765487 4.130342 16 C 2.485372 1.557751 2.540592 2.876344 3.323842 17 H 3.439784 2.184516 3.286095 3.867735 4.252160 18 H 2.773112 2.179027 3.291039 3.295445 3.346974 19 O 2.972820 2.490727 3.476153 3.440699 3.512733 20 O 3.467869 3.489172 2.490948 2.984883 4.286172 21 C 3.289292 3.349810 3.334552 3.274779 3.834575 22 H 4.362269 4.341987 4.329029 4.348992 4.829279 23 H 2.974405 3.501525 3.473959 2.950939 3.285404 6 7 8 9 10 6 H 0.000000 7 C 3.878943 0.000000 8 H 4.912669 1.096954 0.000000 9 C 3.333815 1.552893 2.211876 0.000000 10 H 4.252629 2.212059 2.375958 1.096896 0.000000 11 H 2.498820 3.484884 4.196661 2.175656 2.498342 12 H 4.293845 2.175819 2.495692 3.485544 4.188230 13 C 3.332537 2.932750 3.327295 2.482951 2.698128 14 H 4.257752 3.312154 3.419144 2.700739 2.450062 15 H 3.355393 3.937056 4.387890 3.443924 3.687412 16 C 3.887326 2.482216 2.705975 2.925613 3.305604 17 H 4.910629 2.693044 2.451097 3.291616 3.380256 18 H 4.166395 3.443406 3.690613 3.935474 4.368997 19 O 4.238303 1.427332 2.044006 2.362888 3.104090 20 O 3.507197 2.365404 3.095038 1.424619 2.038658 21 C 3.792492 2.311497 3.104319 2.304759 3.104164 22 H 4.786779 3.161656 3.728099 3.156567 3.731517 23 H 3.224467 2.914342 3.873182 2.902166 3.864497 11 12 13 14 15 11 H 0.000000 12 H 4.773667 0.000000 13 C 2.204030 3.504425 0.000000 14 H 2.533722 4.196475 1.097323 0.000000 15 H 2.515801 4.177309 1.093908 1.759668 0.000000 16 C 3.505351 2.202509 1.556446 2.200264 2.200102 17 H 4.189091 2.534865 2.200618 2.337252 2.930660 18 H 4.187468 2.510749 2.200169 2.923482 2.341233 19 O 4.301660 2.769048 4.235354 4.668390 5.175741 20 O 2.760870 4.318092 3.790894 4.044345 4.633904 21 C 3.866228 3.892202 4.528224 4.962765 5.379477 22 H 4.747148 4.770819 5.524100 5.848352 6.410098 23 H 3.973383 4.019351 4.764152 5.388254 5.454497 16 17 18 19 20 16 C 0.000000 17 H 1.097375 0.000000 18 H 1.093909 1.759363 0.000000 19 O 3.791648 4.045133 4.634921 0.000000 20 O 4.235118 4.650595 5.185258 2.289869 0.000000 21 C 4.532546 4.959044 5.391389 1.416436 1.411954 22 H 5.527092 5.842368 6.419950 2.054170 2.046414 23 H 4.775644 5.394955 5.477771 2.077041 2.070667 21 22 23 21 C 0.000000 22 H 1.096830 0.000000 23 H 1.099983 1.799302 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643405 0.682276 1.473247 2 6 0 -0.738358 1.293911 0.094299 3 6 0 -0.722288 -1.293499 0.120155 4 6 0 -0.628193 -0.653456 1.485917 5 1 0 -0.599611 1.300420 2.365457 6 1 0 -0.547980 -1.253041 2.388046 7 6 0 0.438269 0.775492 -0.767673 8 1 0 0.351991 1.180988 -1.783270 9 6 0 0.443619 -0.777368 -0.759142 10 1 0 0.347293 -1.194922 -1.768871 11 1 0 -0.692576 -2.385960 0.165505 12 1 0 -0.724391 2.387363 0.117925 13 6 0 -2.031322 -0.792691 -0.560442 14 1 0 -2.095337 -1.197894 -1.578200 15 1 0 -2.893638 -1.180253 -0.010132 16 6 0 -2.037041 0.763581 -0.583021 17 1 0 -2.092801 1.139102 -1.612636 18 1 0 -2.908250 1.160528 -0.053810 19 8 0 1.721771 1.147957 -0.266507 20 8 0 1.732581 -1.141874 -0.274117 21 6 0 2.346291 0.001358 0.282653 22 1 0 3.406272 0.003122 0.000747 23 1 0 2.248773 -0.005748 1.378283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412141 1.1617137 1.0587589 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8616649967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002986 0.000287 -0.001058 Ang= -0.36 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=164758057. 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) = -500.585653456 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.001348205 -0.002838403 -0.000256003 2 6 -0.000038006 -0.000222620 0.001068652 3 6 0.000136734 0.000026029 -0.000029261 4 6 -0.000798354 0.002944588 -0.000417526 5 1 -0.000266959 -0.000190581 -0.000695498 6 1 -0.000305358 0.000032771 0.000773977 7 6 -0.001268308 0.000100376 -0.001302487 8 1 0.000002502 -0.000055683 -0.000209389 9 6 0.000306398 0.000769241 0.000601714 10 1 0.000155007 -0.000025291 -0.000037231 11 1 0.000028145 0.000068414 0.000305222 12 1 -0.000005718 -0.000106561 0.000198419 13 6 -0.000120798 -0.000004357 -0.000448213 14 1 0.000013769 0.000047890 -0.000056469 15 1 -0.000042345 -0.000047295 0.000118905 16 6 0.000082480 0.000080932 -0.000279084 17 1 0.000092825 0.000070749 0.000046318 18 1 -0.000081557 -0.000046851 0.000097071 19 8 -0.000702391 0.001277829 0.000085113 20 8 0.000570904 0.000003873 0.000403128 21 6 0.000285532 -0.000882327 -0.000052658 22 1 0.000256533 -0.000456663 -0.000019209 23 1 0.000350763 -0.000546060 0.000104512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944588 RMS 0.000670943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753254 RMS 0.000346941 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -2.39D-05 DEPred=-1.04D-04 R= 2.30D-01 Trust test= 2.30D-01 RLast= 1.42D-01 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00430 0.00506 0.00729 0.00745 0.00997 Eigenvalues --- 0.01914 0.02136 0.02951 0.03222 0.03880 Eigenvalues --- 0.04171 0.04632 0.04759 0.04901 0.05026 Eigenvalues --- 0.05099 0.05219 0.05716 0.06633 0.06876 Eigenvalues --- 0.07444 0.07637 0.07839 0.07851 0.08424 Eigenvalues --- 0.08567 0.08907 0.09415 0.09776 0.10271 Eigenvalues --- 0.10410 0.11915 0.12261 0.15157 0.15903 Eigenvalues --- 0.16179 0.17305 0.18853 0.23880 0.24736 Eigenvalues --- 0.25744 0.27009 0.27026 0.27622 0.28819 Eigenvalues --- 0.29682 0.29844 0.30290 0.31448 0.31462 Eigenvalues --- 0.31505 0.31541 0.31573 0.31577 0.31584 Eigenvalues --- 0.31585 0.31594 0.33093 0.37107 0.37123 Eigenvalues --- 0.37718 0.39769 0.44005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.69510275D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54426 0.39922 0.05653 Iteration 1 RMS(Cart)= 0.00489721 RMS(Int)= 0.00003314 Iteration 2 RMS(Cart)= 0.00002809 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85631 -0.00034 -0.00049 0.00013 -0.00035 2.85595 R2 2.52445 0.00275 0.00313 0.00285 0.00598 2.53043 R3 2.05282 0.00027 0.00050 0.00006 0.00056 2.05338 R4 2.92524 0.00048 0.00075 0.00012 0.00087 2.92611 R5 2.06698 0.00008 0.00032 -0.00012 0.00021 2.06718 R6 2.94372 0.00001 -0.00074 0.00035 -0.00039 2.94333 R7 2.85581 -0.00007 -0.00008 0.00015 0.00008 2.85589 R8 2.92688 0.00013 -0.00023 0.00040 0.00017 2.92705 R9 2.06699 0.00007 0.00035 -0.00020 0.00015 2.06715 R10 2.94433 -0.00025 -0.00044 -0.00009 -0.00053 2.94380 R11 2.05257 0.00038 0.00199 -0.00105 0.00094 2.05351 R12 2.07294 0.00003 0.00032 -0.00026 0.00006 2.07300 R13 2.93454 0.00005 0.00046 -0.00017 0.00029 2.93483 R14 2.69727 -0.00086 -0.00182 0.00020 -0.00163 2.69564 R15 2.07283 0.00010 -0.00019 0.00041 0.00022 2.07306 R16 2.69214 -0.00010 0.00007 -0.00015 -0.00007 2.69207 R17 2.07364 0.00005 0.00026 -0.00014 0.00011 2.07375 R18 2.06719 0.00012 0.00029 -0.00002 0.00027 2.06746 R19 2.94126 0.00024 -0.00056 0.00043 -0.00014 2.94112 R20 2.07374 0.00009 0.00023 -0.00007 0.00017 2.07390 R21 2.06719 0.00012 0.00049 -0.00027 0.00021 2.06740 R22 2.67668 -0.00178 -0.00124 -0.00405 -0.00529 2.67138 R23 2.66821 0.00100 -0.00085 0.00416 0.00331 2.67151 R24 2.07271 -0.00001 -0.00081 0.00078 -0.00004 2.07267 R25 2.07867 -0.00012 -0.00025 0.00032 0.00007 2.07873 A1 1.99762 -0.00029 -0.00082 0.00041 -0.00036 1.99725 A2 2.11949 0.00017 0.00040 0.00011 0.00046 2.11995 A3 2.16605 0.00012 0.00043 -0.00047 -0.00008 2.16597 A4 1.90153 -0.00011 -0.00264 0.00025 -0.00237 1.89916 A5 1.96494 -0.00018 -0.00052 0.00043 -0.00010 1.96485 A6 1.88734 0.00034 0.00288 -0.00112 0.00176 1.88911 A7 1.91465 0.00017 0.00017 0.00132 0.00149 1.91614 A8 1.85205 -0.00030 0.00046 -0.00085 -0.00040 1.85165 A9 1.93947 0.00007 -0.00033 -0.00013 -0.00046 1.93901 A10 1.90188 0.00001 0.00206 -0.00333 -0.00126 1.90061 A11 1.96475 -0.00018 -0.00032 0.00061 0.00029 1.96504 A12 1.88699 0.00018 -0.00007 0.00096 0.00090 1.88789 A13 1.91338 0.00027 0.00135 0.00050 0.00185 1.91523 A14 1.85182 -0.00030 -0.00168 0.00132 -0.00036 1.85147 A15 1.94117 0.00001 -0.00138 -0.00010 -0.00148 1.93969 A16 1.99786 -0.00025 -0.00033 -0.00016 -0.00046 1.99740 A17 2.16600 0.00008 0.00023 -0.00035 -0.00018 2.16581 A18 2.11931 0.00017 0.00010 0.00058 0.00062 2.11993 A19 1.90918 -0.00002 0.00076 -0.00037 0.00039 1.90956 A20 1.91182 0.00012 -0.00043 0.00112 0.00071 1.91253 A21 1.98297 -0.00010 0.00018 -0.00065 -0.00050 1.98247 A22 1.95520 -0.00020 0.00076 -0.00161 -0.00087 1.95433 A23 1.87480 -0.00013 -0.00177 0.00029 -0.00148 1.87332 A24 1.82960 0.00033 0.00050 0.00119 0.00171 1.83130 A25 1.91108 0.00022 0.00017 0.00024 0.00041 1.91149 A26 1.90672 -0.00004 -0.00045 0.00104 0.00059 1.90731 A27 1.98508 0.00027 0.00252 -0.00157 0.00093 1.98602 A28 1.95552 -0.00009 0.00048 -0.00074 -0.00027 1.95524 A29 1.83469 -0.00057 -0.00203 -0.00054 -0.00254 1.83215 A30 1.87073 0.00020 -0.00068 0.00148 0.00079 1.87152 A31 1.91290 -0.00012 -0.00058 0.00050 -0.00008 1.91282 A32 1.90568 -0.00005 -0.00035 0.00033 -0.00003 1.90565 A33 1.90796 0.00026 -0.00012 0.00094 0.00083 1.90880 A34 1.86479 0.00006 0.00017 -0.00024 -0.00006 1.86473 A35 1.93430 -0.00006 0.00101 -0.00106 -0.00006 1.93424 A36 1.93762 -0.00010 -0.00015 -0.00047 -0.00062 1.93700 A37 1.90820 0.00011 0.00046 0.00020 0.00066 1.90886 A38 1.91115 0.00004 -0.00028 0.00062 0.00035 1.91150 A39 1.90718 -0.00006 0.00026 -0.00068 -0.00042 1.90676 A40 1.93474 -0.00016 -0.00024 -0.00006 -0.00031 1.93443 A41 1.93771 0.00003 0.00017 -0.00057 -0.00039 1.93732 A42 1.86426 0.00003 -0.00039 0.00048 0.00009 1.86435 A43 1.89797 0.00038 -0.00151 0.00143 -0.00002 1.89796 A44 1.89689 -0.00007 -0.00148 0.00167 0.00030 1.89719 A45 1.88695 -0.00011 -0.00137 0.00083 -0.00048 1.88647 A46 1.90196 -0.00048 -0.00207 0.00035 -0.00173 1.90023 A47 1.93084 -0.00052 -0.00378 0.00244 -0.00137 1.92947 A48 1.89653 0.00042 0.00071 0.00064 0.00135 1.89788 A49 1.92730 0.00055 0.00347 -0.00164 0.00183 1.92913 A50 1.91951 0.00014 0.00292 -0.00256 0.00039 1.91989 D1 -0.98961 -0.00020 -0.00826 0.00469 -0.00359 -0.99320 D2 -3.11764 -0.00021 -0.00629 0.00255 -0.00375 -3.12138 D3 1.01604 -0.00043 -0.00758 0.00322 -0.00436 1.01168 D4 2.15921 -0.00015 -0.01328 -0.00128 -0.01457 2.14464 D5 0.03118 -0.00016 -0.01131 -0.00342 -0.01473 0.01646 D6 -2.11833 -0.00037 -0.01260 -0.00274 -0.01534 -2.13366 D7 -0.00978 0.00025 0.00958 -0.00540 0.00419 -0.00559 D8 3.12390 0.00041 0.01605 0.00593 0.02198 -3.13730 D9 3.12437 0.00020 0.01475 0.00075 0.01550 3.13986 D10 -0.02514 0.00036 0.02122 0.01207 0.03329 0.00816 D11 3.09924 0.00022 0.00544 -0.00508 0.00037 3.09961 D12 0.94998 0.00041 0.00429 -0.00356 0.00074 0.95072 D13 -1.08931 -0.00002 0.00383 -0.00540 -0.00157 -1.09088 D14 -1.02573 0.00003 0.00318 -0.00352 -0.00034 -1.02607 D15 3.10820 0.00022 0.00202 -0.00201 0.00002 3.10823 D16 1.06891 -0.00021 0.00157 -0.00384 -0.00228 1.06663 D17 1.07086 0.00004 0.00315 -0.00345 -0.00031 1.07055 D18 -1.07840 0.00022 0.00199 -0.00194 0.00005 -1.07834 D19 -3.11769 -0.00021 0.00154 -0.00378 -0.00225 -3.11994 D20 -0.95067 -0.00006 -0.00008 -0.00001 -0.00011 -0.95078 D21 -3.07350 0.00004 0.00010 -0.00046 -0.00037 -3.07387 D22 1.17333 0.00001 0.00058 -0.00101 -0.00044 1.17289 D23 1.08726 -0.00017 -0.00150 -0.00070 -0.00221 1.08505 D24 -1.03557 -0.00007 -0.00131 -0.00115 -0.00246 -1.03804 D25 -3.07192 -0.00010 -0.00084 -0.00170 -0.00254 -3.07446 D26 -3.11556 -0.00011 -0.00120 0.00030 -0.00090 -3.11646 D27 1.04479 -0.00001 -0.00101 -0.00015 -0.00116 1.04363 D28 -0.99156 -0.00004 -0.00054 -0.00070 -0.00123 -0.99279 D29 1.00057 -0.00018 -0.00677 0.00511 -0.00165 0.99893 D30 -2.13335 -0.00033 -0.01305 -0.00587 -0.01892 -2.15226 D31 3.12709 0.00006 -0.00381 0.00381 0.00001 3.12710 D32 -0.00682 -0.00009 -0.01009 -0.00717 -0.01726 -0.02409 D33 -1.00480 0.00007 -0.00582 0.00477 -0.00105 -1.00585 D34 2.14447 -0.00008 -0.01210 -0.00621 -0.01832 2.12615 D35 -0.93854 -0.00011 0.00236 -0.00441 -0.00208 -0.94061 D36 -3.08611 -0.00010 0.00195 -0.00432 -0.00238 -3.08849 D37 1.10797 -0.00050 0.00149 -0.00591 -0.00441 1.10356 D38 -3.09591 -0.00007 0.00051 -0.00331 -0.00281 -3.09872 D39 1.03970 -0.00007 0.00010 -0.00321 -0.00311 1.03659 D40 -1.04940 -0.00047 -0.00036 -0.00480 -0.00515 -1.05455 D41 1.08948 -0.00005 0.00240 -0.00423 -0.00184 1.08764 D42 -1.05809 -0.00005 0.00199 -0.00414 -0.00214 -1.06023 D43 3.13599 -0.00045 0.00153 -0.00573 -0.00418 3.13182 D44 3.08514 0.00004 0.00003 -0.00141 -0.00137 3.08377 D45 -1.16091 0.00003 -0.00029 -0.00123 -0.00151 -1.16242 D46 0.96189 0.00003 -0.00078 -0.00101 -0.00177 0.96012 D47 1.04710 0.00010 -0.00147 0.00131 -0.00017 1.04694 D48 3.08424 0.00008 -0.00179 0.00149 -0.00030 3.08393 D49 -1.07615 0.00009 -0.00227 0.00171 -0.00057 -1.07671 D50 -1.03252 -0.00005 -0.00133 -0.00005 -0.00137 -1.03389 D51 1.00461 -0.00007 -0.00165 0.00014 -0.00151 1.00310 D52 3.12741 -0.00006 -0.00213 0.00035 -0.00177 3.12564 D53 -0.00933 -0.00010 -0.00245 0.00406 0.00161 -0.00772 D54 2.10906 -0.00007 -0.00259 0.00505 0.00246 2.11151 D55 -2.14819 -0.00021 -0.00434 0.00612 0.00178 -2.14641 D56 -2.13112 -0.00003 -0.00361 0.00482 0.00121 -2.12991 D57 -0.01274 0.00001 -0.00375 0.00581 0.00205 -0.01068 D58 2.01320 -0.00014 -0.00550 0.00688 0.00137 2.01458 D59 2.12442 0.00004 -0.00217 0.00458 0.00240 2.12682 D60 -2.04039 0.00007 -0.00231 0.00557 0.00325 -2.03714 D61 -0.01444 -0.00007 -0.00406 0.00664 0.00257 -0.01188 D62 1.87708 0.00017 -0.00439 0.00215 -0.00225 1.87483 D63 -2.29211 -0.00001 -0.00457 0.00147 -0.00311 -2.29522 D64 -0.20965 -0.00014 -0.00430 0.00036 -0.00395 -0.21360 D65 -1.85625 -0.00006 0.01072 -0.01104 -0.00033 -1.85658 D66 0.23409 -0.00001 0.01099 -0.01199 -0.00098 0.23311 D67 2.31754 -0.00031 0.01020 -0.01241 -0.00220 2.31534 D68 -0.00911 -0.00002 0.00204 -0.00015 0.00189 -0.00722 D69 2.09942 0.00001 0.00184 0.00072 0.00256 2.10198 D70 -2.11459 -0.00004 0.00131 0.00093 0.00223 -2.11236 D71 -2.11939 0.00000 0.00220 -0.00071 0.00149 -2.11790 D72 -0.01086 0.00002 0.00200 0.00016 0.00216 -0.00870 D73 2.05832 -0.00002 0.00146 0.00037 0.00183 2.06015 D74 2.09429 0.00003 0.00143 0.00057 0.00201 2.09630 D75 -2.08036 0.00005 0.00123 0.00145 0.00268 -2.07769 D76 -0.01119 0.00001 0.00069 0.00165 0.00234 -0.00884 D77 0.36567 0.00009 0.01145 -0.00820 0.00326 0.36893 D78 2.42407 0.00026 0.01040 -0.00678 0.00364 2.42771 D79 -1.74671 -0.00020 0.01034 -0.00820 0.00214 -1.74457 D80 -0.37543 -0.00011 -0.01438 0.01263 -0.00175 -0.37718 D81 -2.43731 0.00029 -0.01155 0.01140 -0.00016 -2.43747 D82 1.73915 -0.00048 -0.01781 0.01515 -0.00262 1.73653 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.038250 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-5.025723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362669 0.470966 0.097001 2 6 0 -0.867659 0.337078 -0.079258 3 6 0 -1.711642 2.779175 0.092684 4 6 0 -2.799479 1.733909 0.181953 5 1 0 -3.008594 -0.401531 0.144221 6 1 0 -3.842130 2.010232 0.313769 7 6 0 -0.441522 1.123021 -1.343510 8 1 0 0.648214 1.068127 -1.456821 9 6 0 -0.941685 2.589525 -1.237869 10 1 0 -0.115931 3.310220 -1.284436 11 1 0 -2.103053 3.798981 0.150814 12 1 0 -0.546582 -0.705095 -0.165368 13 6 0 -0.682049 2.507019 1.229604 14 1 0 0.150344 3.217700 1.150214 15 1 0 -1.159794 2.685276 2.197557 16 6 0 -0.170175 1.041151 1.122298 17 1 0 0.917789 1.017025 0.980251 18 1 0 -0.382112 0.483730 2.039494 19 8 0 -1.019751 0.623484 -2.548056 20 8 0 -1.742576 2.789830 -2.398852 21 6 0 -2.008462 1.532780 -2.988506 22 1 0 -1.938159 1.632892 -4.078473 23 1 0 -3.011294 1.179006 -2.707059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511306 0.000000 3 C 2.398266 2.589538 0.000000 4 C 1.339046 2.398186 1.511270 0.000000 5 H 1.086601 2.275761 3.435350 2.145987 0.000000 6 H 2.145957 3.435315 2.275770 1.086670 2.557368 7 C 2.488182 1.548429 2.533515 2.874053 3.335785 8 H 3.440403 2.174853 3.301147 3.874975 4.253877 9 C 2.879125 2.534044 1.548926 2.489853 3.889563 10 H 3.875249 3.295015 2.173651 3.440419 4.917891 11 H 3.338559 3.682921 1.093886 2.179565 4.297017 12 H 2.179479 1.093906 3.682946 3.338401 2.499900 13 C 2.872766 2.540908 1.557792 2.485715 3.879501 14 H 3.868984 3.293314 2.185787 3.441020 4.908130 15 H 3.280611 3.283788 2.178037 2.767006 4.142780 16 C 2.486639 1.557543 2.541053 2.877047 3.330854 17 H 3.440888 2.184654 3.287378 3.869015 4.257667 18 H 2.774175 2.178616 3.290408 3.295006 3.357701 19 O 2.970356 2.490005 3.478393 3.442880 3.500644 20 O 3.462791 3.487404 2.491750 2.982040 4.272564 21 C 3.282265 3.345872 3.336964 3.273831 3.815206 22 H 4.354866 4.338068 4.331723 4.347793 4.807895 23 H 2.963914 3.494189 3.476808 2.949437 3.260047 6 7 8 9 10 6 H 0.000000 7 C 3.885595 0.000000 8 H 4.917900 1.096985 0.000000 9 C 3.340021 1.553047 2.211418 0.000000 10 H 4.257791 2.212089 2.374998 1.097014 0.000000 11 H 2.500113 3.486323 4.196609 2.177154 2.499497 12 H 4.296884 2.177399 2.497940 3.487246 4.190529 13 C 3.327410 2.931589 3.325190 2.482466 2.699262 14 H 4.254111 3.310082 3.415432 2.700013 2.450915 15 H 3.346530 3.936459 4.386177 3.443674 3.688425 16 C 3.882794 2.482044 2.705983 2.926273 3.308169 17 H 4.907900 2.694221 2.452469 3.294003 3.384690 18 H 4.156929 3.443390 3.691518 3.935555 4.371316 19 O 4.251933 1.426470 2.042206 2.363896 3.103575 20 O 3.517700 2.363205 3.093147 1.424581 2.039290 21 C 3.807271 2.308510 3.101595 2.306394 3.105612 22 H 4.802008 3.159101 3.725767 3.158661 3.733710 23 H 3.241393 2.909662 3.868771 2.903682 3.866402 11 12 13 14 15 11 H 0.000000 12 H 4.775906 0.000000 13 C 2.202772 3.504565 0.000000 14 H 2.532684 4.195806 1.097382 0.000000 15 H 2.513809 4.177806 1.094052 1.759791 0.000000 16 C 3.505057 2.202077 1.556373 2.200199 2.199699 17 H 4.189598 2.534270 2.200396 2.336842 2.929376 18 H 4.185647 2.510333 2.199905 2.923853 2.340209 19 O 4.305952 2.768793 4.234673 4.666506 5.176045 20 O 2.765705 4.316637 3.790829 4.045008 4.634387 21 C 3.872976 3.887839 4.527799 4.962701 5.379938 22 H 4.754577 4.766033 5.524273 5.849157 6.411078 23 H 3.982036 4.010591 4.763016 5.388023 5.454555 16 17 18 19 20 16 C 0.000000 17 H 1.097463 0.000000 18 H 1.094021 1.759585 0.000000 19 O 3.790478 4.044488 4.633759 0.000000 20 O 4.234244 4.651743 5.183422 2.288622 0.000000 21 C 4.529869 4.957820 5.387606 1.413636 1.413705 22 H 5.524848 5.841783 6.416492 2.050502 2.048874 23 H 4.770214 5.390750 5.470445 2.073676 2.073497 21 22 23 21 C 0.000000 22 H 1.096811 0.000000 23 H 1.100018 1.799557 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636755 0.682492 1.473985 2 6 0 -0.734944 1.295389 0.096029 3 6 0 -0.726348 -1.294036 0.118629 4 6 0 -0.628346 -0.656479 1.485324 5 1 0 -0.575471 1.299674 2.366191 6 1 0 -0.566723 -1.257581 2.388502 7 6 0 0.439527 0.773365 -0.767535 8 1 0 0.353481 1.178692 -1.783253 9 6 0 0.441137 -0.779662 -0.759760 10 1 0 0.345149 -1.196255 -1.770045 11 1 0 -0.702271 -2.386795 0.162054 12 1 0 -0.719024 2.388903 0.120646 13 6 0 -2.033349 -0.787549 -0.561030 14 1 0 -2.098359 -1.190325 -1.579751 15 1 0 -2.897146 -1.173724 -0.011781 16 6 0 -2.035432 0.768705 -0.580192 17 1 0 -2.092580 1.146326 -1.609056 18 1 0 -2.904929 1.166186 -0.048340 19 8 0 1.723515 1.144612 -0.269169 20 8 0 1.729735 -1.143998 -0.273751 21 6 0 2.344733 0.000920 0.282578 22 1 0 3.405026 0.002863 0.001920 23 1 0 2.245503 -0.001748 1.378108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405068 1.1623616 1.0591165 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8789290242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000359 -0.000299 0.000990 Ang= -0.13 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=164758057. 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) = -500.585701698 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000015065 0.000327072 -0.000409057 2 6 -0.000118969 0.000124107 0.000388182 3 6 0.000050605 -0.000215333 0.000113136 4 6 0.000217316 -0.000258273 0.000600078 5 1 -0.000081311 0.000031755 0.000063657 6 1 -0.000054598 -0.000077004 -0.000240347 7 6 -0.000271344 -0.000323749 -0.000666648 8 1 0.000041507 -0.000062794 -0.000062492 9 6 0.000117440 0.000288237 0.000174072 10 1 0.000065140 -0.000059539 -0.000042882 11 1 0.000009374 0.000006310 0.000121705 12 1 -0.000000328 0.000003830 0.000043123 13 6 -0.000049710 -0.000057006 -0.000152634 14 1 -0.000005253 0.000041332 -0.000054434 15 1 -0.000004356 -0.000011770 0.000040340 16 6 -0.000050643 0.000068712 -0.000091055 17 1 -0.000000772 0.000010860 -0.000002291 18 1 -0.000039377 -0.000007310 0.000055051 19 8 0.000214088 0.000510786 0.000409312 20 8 -0.000067714 -0.000346992 -0.000144531 21 6 -0.000232617 0.000106002 -0.000215029 22 1 0.000073016 -0.000061512 -0.000012679 23 1 0.000203571 -0.000037720 0.000085423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666648 RMS 0.000197885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505963 RMS 0.000085417 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -4.82D-05 DEPred=-5.03D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 2.4488D+00 1.8953D-01 Trust test= 9.60D-01 RLast= 6.32D-02 DXMaxT set to 1.46D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00607 0.00743 0.00863 0.01073 Eigenvalues --- 0.01849 0.02136 0.02950 0.03222 0.03872 Eigenvalues --- 0.04167 0.04622 0.04758 0.04836 0.05008 Eigenvalues --- 0.05088 0.05238 0.05706 0.06629 0.06890 Eigenvalues --- 0.07496 0.07637 0.07844 0.07858 0.08301 Eigenvalues --- 0.08461 0.08897 0.09564 0.09838 0.10227 Eigenvalues --- 0.10534 0.11885 0.12277 0.15325 0.15829 Eigenvalues --- 0.16278 0.17308 0.18851 0.23778 0.24998 Eigenvalues --- 0.25785 0.27018 0.27042 0.27567 0.28611 Eigenvalues --- 0.29640 0.29810 0.29935 0.31457 0.31462 Eigenvalues --- 0.31532 0.31552 0.31576 0.31584 0.31584 Eigenvalues --- 0.31585 0.31636 0.32675 0.36778 0.37143 Eigenvalues --- 0.37817 0.39667 0.45066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.08870118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72887 0.11501 0.11808 0.03804 Iteration 1 RMS(Cart)= 0.00227171 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85595 -0.00006 -0.00010 -0.00016 -0.00026 2.85570 R2 2.53043 -0.00039 -0.00041 0.00018 -0.00022 2.53021 R3 2.05338 0.00003 0.00003 0.00008 0.00011 2.05348 R4 2.92611 0.00023 0.00014 0.00070 0.00083 2.92694 R5 2.06718 -0.00001 0.00005 -0.00010 -0.00004 2.06714 R6 2.94333 -0.00007 -0.00023 0.00020 -0.00003 2.94330 R7 2.85589 -0.00003 -0.00006 -0.00007 -0.00012 2.85576 R8 2.92705 0.00017 -0.00010 0.00128 0.00119 2.92823 R9 2.06715 0.00001 0.00008 -0.00010 -0.00002 2.06713 R10 2.94380 -0.00020 0.00001 -0.00087 -0.00087 2.94293 R11 2.05351 0.00000 0.00045 -0.00056 -0.00011 2.05340 R12 2.07300 0.00005 0.00009 0.00000 0.00009 2.07309 R13 2.93483 -0.00002 0.00015 0.00065 0.00080 2.93564 R14 2.69564 -0.00051 -0.00034 -0.00110 -0.00145 2.69419 R15 2.07306 0.00001 -0.00015 0.00018 0.00003 2.07308 R16 2.69207 0.00020 0.00007 0.00068 0.00075 2.69282 R17 2.07375 0.00003 0.00006 -0.00003 0.00002 2.07377 R18 2.06746 0.00004 0.00003 0.00004 0.00007 2.06753 R19 2.94112 -0.00012 -0.00019 -0.00028 -0.00048 2.94064 R20 2.07390 0.00000 0.00003 -0.00006 -0.00003 2.07388 R21 2.06740 0.00006 0.00011 -0.00002 0.00009 2.06749 R22 2.67138 -0.00014 0.00100 -0.00192 -0.00092 2.67046 R23 2.67151 -0.00014 -0.00123 0.00068 -0.00055 2.67096 R24 2.07267 0.00001 -0.00029 0.00040 0.00011 2.07279 R25 2.07873 -0.00015 -0.00012 -0.00020 -0.00032 2.07841 A1 1.99725 0.00005 -0.00021 0.00030 0.00010 1.99735 A2 2.11995 0.00007 0.00005 0.00060 0.00065 2.12060 A3 2.16597 -0.00011 0.00015 -0.00088 -0.00074 2.16523 A4 1.89916 0.00001 -0.00022 -0.00089 -0.00111 1.89805 A5 1.96485 0.00000 -0.00016 0.00012 -0.00004 1.96481 A6 1.88911 0.00000 0.00049 0.00082 0.00131 1.89041 A7 1.91614 -0.00004 -0.00028 0.00071 0.00043 1.91657 A8 1.85165 0.00003 0.00027 -0.00039 -0.00012 1.85153 A9 1.93901 0.00000 -0.00006 -0.00042 -0.00048 1.93853 A10 1.90061 0.00001 0.00097 -0.00047 0.00051 1.90112 A11 1.96504 0.00000 -0.00019 0.00026 0.00007 1.96511 A12 1.88789 0.00001 -0.00012 -0.00001 -0.00013 1.88776 A13 1.91523 0.00001 0.00004 0.00064 0.00067 1.91590 A14 1.85147 0.00001 -0.00055 0.00034 -0.00021 1.85126 A15 1.93969 -0.00005 -0.00016 -0.00076 -0.00091 1.93878 A16 1.99740 0.00002 0.00000 0.00001 0.00001 1.99741 A17 2.16581 -0.00010 0.00011 -0.00069 -0.00061 2.16521 A18 2.11993 0.00008 -0.00011 0.00077 0.00063 2.12056 A19 1.90956 0.00003 0.00015 0.00005 0.00020 1.90976 A20 1.91253 -0.00013 -0.00035 -0.00027 -0.00063 1.91190 A21 1.98247 0.00012 0.00031 0.00059 0.00089 1.98337 A22 1.95433 0.00005 0.00050 -0.00037 0.00012 1.95445 A23 1.87332 -0.00008 -0.00042 -0.00022 -0.00064 1.87268 A24 1.83130 0.00001 -0.00017 0.00023 0.00007 1.83137 A25 1.91149 0.00000 -0.00007 0.00013 0.00006 1.91154 A26 1.90731 0.00001 -0.00033 0.00068 0.00035 1.90767 A27 1.98602 0.00013 0.00084 0.00012 0.00095 1.98696 A28 1.95524 0.00000 0.00032 -0.00069 -0.00037 1.95488 A29 1.83215 -0.00015 -0.00024 -0.00111 -0.00135 1.83081 A30 1.87152 0.00002 -0.00048 0.00079 0.00030 1.87182 A31 1.91282 -0.00003 -0.00023 0.00023 0.00000 1.91282 A32 1.90565 0.00001 -0.00008 0.00000 -0.00008 1.90558 A33 1.90880 0.00000 -0.00025 0.00009 -0.00016 1.90863 A34 1.86473 0.00001 0.00007 0.00010 0.00017 1.86490 A35 1.93424 0.00006 0.00037 0.00002 0.00039 1.93463 A36 1.93700 -0.00005 0.00012 -0.00043 -0.00031 1.93669 A37 1.90886 -0.00001 -0.00001 0.00042 0.00041 1.90927 A38 1.91150 -0.00001 -0.00016 0.00000 -0.00016 1.91133 A39 1.90676 0.00003 0.00017 -0.00007 0.00010 1.90686 A40 1.93443 0.00003 0.00004 -0.00033 -0.00029 1.93414 A41 1.93732 -0.00005 0.00013 -0.00034 -0.00021 1.93711 A42 1.86435 0.00001 -0.00017 0.00032 0.00015 1.86450 A43 1.89796 0.00025 -0.00061 0.00129 0.00071 1.89867 A44 1.89719 0.00006 -0.00057 0.00161 0.00109 1.89828 A45 1.88647 -0.00015 -0.00047 -0.00056 -0.00100 1.88547 A46 1.90023 0.00000 -0.00039 0.00035 -0.00005 1.90018 A47 1.92947 -0.00012 -0.00111 0.00036 -0.00076 1.92871 A48 1.89788 0.00011 -0.00004 0.00108 0.00103 1.89891 A49 1.92913 0.00007 0.00092 -0.00070 0.00022 1.92935 A50 1.91989 0.00009 0.00104 -0.00050 0.00055 1.92044 D1 -0.99320 -0.00013 -0.00142 -0.00506 -0.00648 -0.99968 D2 -3.12138 -0.00009 -0.00080 -0.00541 -0.00622 -3.12760 D3 1.01168 -0.00009 -0.00097 -0.00555 -0.00651 1.00517 D4 2.14464 -0.00004 -0.00009 0.00204 0.00195 2.14660 D5 0.01646 0.00000 0.00053 0.00168 0.00221 0.01867 D6 -2.13366 0.00000 0.00037 0.00155 0.00192 -2.13174 D7 -0.00559 0.00008 0.00142 0.00702 0.00844 0.00285 D8 -3.13730 -0.00004 -0.00126 -0.00274 -0.00399 -3.14129 D9 3.13986 -0.00001 0.00005 -0.00029 -0.00024 3.13963 D10 0.00816 -0.00013 -0.00264 -0.01005 -0.01268 -0.00452 D11 3.09961 0.00002 0.00196 -0.00283 -0.00087 3.09874 D12 0.95072 0.00002 0.00148 -0.00222 -0.00074 0.94999 D13 -1.09088 0.00001 0.00174 -0.00269 -0.00096 -1.09183 D14 -1.02607 0.00000 0.00144 -0.00281 -0.00137 -1.02744 D15 3.10823 0.00000 0.00095 -0.00219 -0.00124 3.10699 D16 1.06663 0.00000 0.00121 -0.00266 -0.00146 1.06517 D17 1.07055 0.00000 0.00136 -0.00314 -0.00178 1.06877 D18 -1.07834 0.00000 0.00088 -0.00253 -0.00165 -1.07999 D19 -3.11994 -0.00001 0.00114 -0.00300 -0.00187 -3.12181 D20 -0.95078 0.00004 0.00008 -0.00086 -0.00079 -0.95157 D21 -3.07387 0.00002 0.00013 -0.00072 -0.00058 -3.07445 D22 1.17289 -0.00001 0.00033 -0.00106 -0.00073 1.17216 D23 1.08505 0.00007 0.00019 -0.00170 -0.00150 1.08355 D24 -1.03804 0.00004 0.00025 -0.00155 -0.00130 -1.03934 D25 -3.07446 0.00002 0.00045 -0.00189 -0.00144 -3.07591 D26 -3.11646 0.00004 -0.00002 -0.00130 -0.00132 -3.11779 D27 1.04363 0.00001 0.00004 -0.00116 -0.00112 1.04251 D28 -0.99279 -0.00001 0.00024 -0.00150 -0.00126 -0.99406 D29 0.99893 -0.00003 -0.00134 -0.00399 -0.00533 0.99360 D30 -2.15226 0.00008 0.00127 0.00548 0.00675 -2.14551 D31 3.12710 -0.00001 -0.00073 -0.00334 -0.00407 3.12303 D32 -0.02409 0.00011 0.00188 0.00613 0.00801 -0.01608 D33 -1.00585 -0.00006 -0.00114 -0.00414 -0.00527 -1.01112 D34 2.12615 0.00006 0.00147 0.00533 0.00680 2.13296 D35 -0.94061 0.00003 0.00149 -0.00291 -0.00142 -0.94203 D36 -3.08849 0.00003 0.00135 -0.00258 -0.00123 -3.08972 D37 1.10356 -0.00008 0.00166 -0.00415 -0.00248 1.10108 D38 -3.09872 0.00001 0.00106 -0.00334 -0.00228 -3.10100 D39 1.03659 0.00001 0.00092 -0.00301 -0.00209 1.03450 D40 -1.05455 -0.00010 0.00122 -0.00458 -0.00334 -1.05789 D41 1.08764 0.00005 0.00155 -0.00298 -0.00143 1.08621 D42 -1.06023 0.00005 0.00141 -0.00265 -0.00124 -1.06147 D43 3.13182 -0.00006 0.00171 -0.00421 -0.00250 3.12932 D44 3.08377 0.00001 0.00037 -0.00184 -0.00147 3.08230 D45 -1.16242 0.00001 0.00028 -0.00159 -0.00131 -1.16373 D46 0.96012 -0.00004 0.00022 -0.00206 -0.00184 0.95828 D47 1.04694 -0.00001 -0.00042 -0.00146 -0.00188 1.04506 D48 3.08393 -0.00001 -0.00051 -0.00121 -0.00172 3.08221 D49 -1.07671 -0.00007 -0.00057 -0.00169 -0.00226 -1.07897 D50 -1.03389 -0.00001 -0.00005 -0.00202 -0.00206 -1.03596 D51 1.00310 -0.00001 -0.00014 -0.00177 -0.00191 1.00120 D52 3.12564 -0.00007 -0.00020 -0.00224 -0.00244 3.12320 D53 -0.00772 -0.00001 -0.00162 0.00467 0.00304 -0.00467 D54 2.11151 0.00000 -0.00188 0.00517 0.00329 2.11480 D55 -2.14641 -0.00007 -0.00244 0.00512 0.00268 -2.14373 D56 -2.12991 0.00001 -0.00190 0.00505 0.00315 -2.12676 D57 -0.01068 0.00002 -0.00215 0.00555 0.00339 -0.00729 D58 2.01458 -0.00005 -0.00271 0.00549 0.00278 2.01736 D59 2.12682 0.00007 -0.00155 0.00536 0.00381 2.13063 D60 -2.03714 0.00008 -0.00180 0.00586 0.00405 -2.03309 D61 -0.01188 0.00002 -0.00236 0.00581 0.00344 -0.00843 D62 1.87483 -0.00009 -0.00093 -0.00293 -0.00387 1.87096 D63 -2.29522 -0.00004 -0.00084 -0.00265 -0.00350 -2.29872 D64 -0.21360 -0.00001 -0.00056 -0.00307 -0.00364 -0.21724 D65 -1.85658 0.00001 0.00444 -0.00617 -0.00174 -1.85832 D66 0.23311 -0.00003 0.00465 -0.00668 -0.00203 0.23108 D67 2.31534 -0.00009 0.00467 -0.00766 -0.00299 2.31235 D68 -0.00722 0.00002 -0.00001 0.00334 0.00333 -0.00388 D69 2.10198 0.00002 -0.00019 0.00340 0.00321 2.10520 D70 -2.11236 0.00002 -0.00029 0.00337 0.00308 -2.10928 D71 -2.11790 0.00002 0.00020 0.00299 0.00319 -2.11471 D72 -0.00870 0.00002 0.00002 0.00305 0.00307 -0.00563 D73 2.06015 0.00002 -0.00008 0.00301 0.00293 2.06308 D74 2.09630 0.00000 -0.00020 0.00313 0.00293 2.09923 D75 -2.07769 0.00000 -0.00038 0.00319 0.00281 -2.07488 D76 -0.00884 0.00000 -0.00048 0.00315 0.00268 -0.00617 D77 0.36893 -0.00002 0.00357 -0.00121 0.00236 0.37129 D78 2.42771 0.00003 0.00305 -0.00005 0.00301 2.43072 D79 -1.74457 0.00006 0.00341 -0.00023 0.00318 -1.74139 D80 -0.37718 0.00007 -0.00521 0.00518 -0.00003 -0.37721 D81 -2.43747 0.00010 -0.00446 0.00449 0.00002 -2.43745 D82 1.73653 -0.00012 -0.00632 0.00485 -0.00146 1.73507 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.011297 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-6.991010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363593 0.471934 0.093427 2 6 0 -0.868424 0.337522 -0.079890 3 6 0 -1.711473 2.779687 0.094683 4 6 0 -2.799272 1.734628 0.185707 5 1 0 -3.010338 -0.400006 0.141008 6 1 0 -3.842495 2.010629 0.313127 7 6 0 -0.440995 1.124324 -1.343710 8 1 0 0.648996 1.070591 -1.455570 9 6 0 -0.943061 2.590591 -1.237572 10 1 0 -0.118084 3.312081 -1.285901 11 1 0 -2.102418 3.799543 0.154853 12 1 0 -0.547657 -0.704731 -0.165903 13 6 0 -0.680341 2.507123 1.229476 14 1 0 0.152835 3.216660 1.147938 15 1 0 -1.156111 2.686604 2.198219 16 6 0 -0.171234 1.040539 1.122435 17 1 0 0.916814 1.014688 0.981453 18 1 0 -0.385109 0.483569 2.039512 19 8 0 -1.015929 0.625569 -2.549250 20 8 0 -1.745530 2.787985 -2.398452 21 6 0 -2.007943 1.530898 -2.988882 22 1 0 -1.938864 1.631045 -4.078985 23 1 0 -3.008747 1.173027 -2.706071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511170 0.000000 3 C 2.398121 2.589475 0.000000 4 C 1.338928 2.398045 1.511205 0.000000 5 H 1.086657 2.276080 3.435061 2.145509 0.000000 6 H 2.145461 3.434945 2.276054 1.086613 2.556026 7 C 2.487440 1.548869 2.534426 2.876292 3.336089 8 H 3.439982 2.175419 3.300925 3.876246 4.254697 9 C 2.877181 2.534190 1.549554 2.490765 3.888159 10 H 3.874440 3.296282 2.174475 3.441330 4.917397 11 H 3.338408 3.682857 1.093876 2.179549 4.296594 12 H 2.179316 1.093884 3.682872 3.338244 2.500371 13 C 2.875054 2.541059 1.557331 2.485170 3.881371 14 H 3.870132 3.292411 2.185392 3.440529 4.909159 15 H 3.285258 3.284925 2.177603 2.767027 4.146979 16 C 2.487690 1.557527 2.540324 2.875030 3.331498 17 H 3.441546 2.184508 3.287777 3.867922 4.257961 18 H 2.775208 2.178712 3.288428 3.290885 3.358102 19 O 2.970445 2.490476 3.480573 3.448233 3.502422 20 O 3.457681 3.485659 2.493382 2.982920 4.267538 21 C 3.278493 3.344381 3.340021 3.278066 3.811744 22 H 4.351202 4.337258 4.334811 4.351853 4.804327 23 H 2.957185 3.489395 3.479726 2.953244 3.252736 6 7 8 9 10 6 H 0.000000 7 C 3.885981 0.000000 8 H 4.917871 1.097033 0.000000 9 C 3.338822 1.553472 2.211916 0.000000 10 H 4.256982 2.212215 2.375180 1.097029 0.000000 11 H 2.500626 3.487523 4.196537 2.178192 2.500194 12 H 4.296349 2.178084 2.499398 3.487688 4.192101 13 C 3.329477 2.930991 3.322685 2.482401 2.700225 14 H 4.256064 3.307388 3.410285 2.698816 2.450730 15 H 3.350697 3.936670 4.384072 3.443729 3.688877 16 C 3.882552 2.482269 2.705510 2.927116 3.311013 17 H 4.908114 2.694819 2.452332 3.296465 3.389680 18 H 4.155218 3.443818 3.691824 3.935750 4.373803 19 O 4.254535 1.425704 2.041117 2.363709 3.101536 20 O 3.514855 2.362639 3.093902 1.424978 2.039859 21 C 3.807753 2.308076 3.101976 2.307381 3.105531 22 H 4.801931 3.159447 3.727390 3.160060 3.733958 23 H 3.242263 2.907189 3.866954 2.903968 3.866311 11 12 13 14 15 11 H 0.000000 12 H 4.775841 0.000000 13 C 2.201697 3.504382 0.000000 14 H 2.532220 4.194541 1.097394 0.000000 15 H 2.511867 4.178570 1.094090 1.759940 0.000000 16 C 3.503968 2.201698 1.556122 2.200267 2.199279 17 H 4.189803 2.533279 2.199950 2.336678 2.927942 18 H 4.182914 2.510445 2.199565 2.924734 2.339443 19 O 4.308914 2.769355 4.234576 4.663578 5.177449 20 O 2.769474 4.314887 3.791487 4.045298 4.635416 21 C 3.877982 3.885831 4.528806 4.962261 5.382127 22 H 4.759676 4.764821 5.525500 5.848941 6.413283 23 H 3.988095 4.004422 4.763383 5.387524 5.456669 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094070 1.759709 0.000000 19 O 3.790380 4.043857 4.634095 0.000000 20 O 4.234220 4.653646 5.182336 2.287160 0.000000 21 C 4.529555 4.958249 5.386579 1.413148 1.413413 22 H 5.525213 5.843186 6.416140 2.050092 2.049409 23 H 4.767230 5.388222 5.466204 2.072589 2.073267 21 22 23 21 C 0.000000 22 H 1.096871 0.000000 23 H 1.099846 1.799811 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632361 0.678574 1.475737 2 6 0 -0.732827 1.295446 0.099870 3 6 0 -0.729673 -1.293980 0.115390 4 6 0 -0.632754 -0.660329 1.483904 5 1 0 -0.570648 1.292592 2.370163 6 1 0 -0.567340 -1.263387 2.385441 7 6 0 0.440462 0.773990 -0.766428 8 1 0 0.353383 1.180891 -1.781480 9 6 0 0.440313 -0.779472 -0.760699 10 1 0 0.345785 -1.194258 -1.771880 11 1 0 -0.708820 -2.386907 0.155908 12 1 0 -0.715813 2.388845 0.127618 13 6 0 -2.034330 -0.783377 -0.564634 14 1 0 -2.097786 -1.181999 -1.585099 15 1 0 -2.899654 -1.170640 -0.018489 16 6 0 -2.034565 0.772696 -0.576960 17 1 0 -2.092391 1.154595 -1.604191 18 1 0 -2.903185 1.168678 -0.042464 19 8 0 1.725220 1.143008 -0.270590 20 8 0 1.728684 -1.144148 -0.273179 21 6 0 2.344999 -0.000098 0.282736 22 1 0 3.405651 0.001049 0.003197 23 1 0 2.244009 -0.001040 1.377935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407860 1.1620887 1.0590737 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8792837724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001100 -0.000010 0.000565 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585706014 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.000036708 0.000187112 0.000598053 2 6 -0.000044529 0.000141249 0.000032751 3 6 0.000048156 -0.000096779 0.000031587 4 6 0.000089956 -0.000155709 -0.000477904 5 1 -0.000025619 0.000017881 -0.000126239 6 1 -0.000039777 -0.000006684 0.000030256 7 6 -0.000076571 -0.000149691 -0.000292385 8 1 0.000020524 -0.000035575 0.000017729 9 6 -0.000051577 -0.000070689 0.000007007 10 1 -0.000006139 -0.000018700 -0.000026332 11 1 -0.000020188 0.000016429 0.000021739 12 1 0.000010061 -0.000005004 -0.000022586 13 6 -0.000028159 -0.000071044 -0.000019830 14 1 0.000001359 0.000022233 -0.000032258 15 1 0.000027525 0.000026892 0.000028607 16 6 -0.000030851 0.000006534 -0.000078144 17 1 0.000002379 -0.000034600 -0.000000483 18 1 -0.000033114 -0.000022103 0.000011648 19 8 0.000334557 -0.000022380 0.000153032 20 8 -0.000134536 0.000159697 0.000058089 21 6 -0.000171209 0.000079443 0.000030356 22 1 0.000065066 0.000007937 0.000045839 23 1 0.000025981 0.000023552 0.000009468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598053 RMS 0.000125306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252187 RMS 0.000049837 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -4.32D-06 DEPred=-6.99D-06 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 2.4488D+00 9.5088D-02 Trust test= 6.17D-01 RLast= 3.17D-02 DXMaxT set to 1.46D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00609 0.00750 0.00921 0.01167 Eigenvalues --- 0.02134 0.02342 0.02956 0.03189 0.03873 Eigenvalues --- 0.04188 0.04647 0.04760 0.04810 0.05009 Eigenvalues --- 0.05082 0.05248 0.05759 0.06624 0.06942 Eigenvalues --- 0.07473 0.07663 0.07847 0.07874 0.08160 Eigenvalues --- 0.08582 0.08911 0.09608 0.09867 0.10304 Eigenvalues --- 0.10635 0.11931 0.12275 0.15290 0.15832 Eigenvalues --- 0.16475 0.17459 0.18848 0.24401 0.25328 Eigenvalues --- 0.25618 0.26914 0.27066 0.27739 0.28017 Eigenvalues --- 0.29524 0.29904 0.29961 0.31461 0.31473 Eigenvalues --- 0.31534 0.31555 0.31576 0.31581 0.31585 Eigenvalues --- 0.31586 0.31623 0.32814 0.35859 0.37135 Eigenvalues --- 0.37712 0.39729 0.47205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.12514942D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75504 0.28208 -0.02589 -0.02501 0.01377 Iteration 1 RMS(Cart)= 0.00121039 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85570 -0.00001 0.00004 -0.00026 -0.00022 2.85548 R2 2.53021 -0.00021 0.00031 -0.00086 -0.00055 2.52966 R3 2.05348 0.00000 -0.00001 0.00005 0.00004 2.05353 R4 2.92694 0.00006 -0.00009 0.00093 0.00083 2.92777 R5 2.06714 0.00001 0.00001 -0.00001 0.00000 2.06714 R6 2.94330 -0.00012 -0.00005 -0.00044 -0.00049 2.94281 R7 2.85576 -0.00005 0.00002 -0.00023 -0.00021 2.85556 R8 2.92823 -0.00011 -0.00026 0.00018 -0.00008 2.92815 R9 2.06713 0.00002 0.00000 0.00004 0.00004 2.06717 R10 2.94293 -0.00002 0.00021 -0.00043 -0.00022 2.94271 R11 2.05340 0.00004 0.00003 -0.00002 0.00001 2.05341 R12 2.07309 0.00002 -0.00003 0.00014 0.00011 2.07320 R13 2.93564 0.00005 -0.00013 0.00057 0.00044 2.93607 R14 2.69419 -0.00025 0.00021 -0.00132 -0.00111 2.69308 R15 2.07308 -0.00002 -0.00001 0.00003 0.00001 2.07310 R16 2.69282 -0.00005 -0.00017 0.00037 0.00021 2.69302 R17 2.07377 0.00002 -0.00001 0.00005 0.00004 2.07382 R18 2.06753 0.00002 -0.00001 0.00009 0.00008 2.06761 R19 2.94064 -0.00004 0.00009 -0.00031 -0.00022 2.94043 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06749 0.00003 -0.00002 0.00012 0.00010 2.06759 R22 2.67046 0.00019 0.00005 0.00041 0.00046 2.67092 R23 2.67096 -0.00003 0.00025 -0.00048 -0.00023 2.67073 R24 2.07279 -0.00004 -0.00003 0.00003 0.00000 2.07279 R25 2.07841 -0.00003 0.00008 -0.00028 -0.00020 2.07820 A1 1.99735 0.00003 -0.00004 0.00016 0.00012 1.99747 A2 2.12060 0.00000 -0.00012 0.00044 0.00032 2.12091 A3 2.16523 -0.00003 0.00015 -0.00057 -0.00043 2.16480 A4 1.89805 0.00001 0.00028 0.00037 0.00065 1.89870 A5 1.96481 0.00002 0.00001 -0.00001 0.00000 1.96481 A6 1.89041 -0.00002 -0.00034 -0.00008 -0.00042 1.89000 A7 1.91657 -0.00003 0.00000 -0.00003 -0.00003 1.91654 A8 1.85153 0.00004 0.00000 -0.00004 -0.00004 1.85149 A9 1.93853 -0.00001 0.00005 -0.00020 -0.00016 1.93837 A10 1.90112 -0.00001 -0.00028 -0.00079 -0.00107 1.90005 A11 1.96511 0.00001 0.00000 -0.00006 -0.00006 1.96504 A12 1.88776 0.00002 0.00019 0.00100 0.00119 1.88895 A13 1.91590 -0.00002 -0.00006 0.00041 0.00034 1.91625 A14 1.85126 0.00002 0.00002 0.00003 0.00005 1.85130 A15 1.93878 -0.00001 0.00013 -0.00059 -0.00046 1.93832 A16 1.99741 0.00000 -0.00002 -0.00001 -0.00003 1.99738 A17 2.16521 -0.00002 0.00012 -0.00049 -0.00036 2.16485 A18 2.12056 0.00002 -0.00012 0.00050 0.00039 2.12096 A19 1.90976 0.00002 -0.00006 -0.00033 -0.00039 1.90937 A20 1.91190 -0.00009 0.00018 -0.00040 -0.00022 1.91168 A21 1.98337 0.00004 -0.00015 0.00115 0.00099 1.98436 A22 1.95445 0.00004 -0.00008 -0.00009 -0.00017 1.95428 A23 1.87268 -0.00003 -0.00003 -0.00022 -0.00025 1.87243 A24 1.83137 0.00002 0.00013 -0.00007 0.00006 1.83143 A25 1.91154 0.00002 -0.00002 -0.00019 -0.00021 1.91134 A26 1.90767 0.00001 -0.00007 0.00064 0.00057 1.90824 A27 1.98696 -0.00009 -0.00008 -0.00050 -0.00057 1.98639 A28 1.95488 -0.00002 0.00014 -0.00032 -0.00018 1.95470 A29 1.83081 0.00008 0.00009 -0.00008 0.00001 1.83082 A30 1.87182 -0.00001 -0.00006 0.00041 0.00035 1.87217 A31 1.91282 -0.00002 -0.00003 -0.00046 -0.00049 1.91233 A32 1.90558 0.00002 0.00005 0.00021 0.00026 1.90584 A33 1.90863 -0.00001 0.00009 0.00020 0.00029 1.90892 A34 1.86490 -0.00001 -0.00005 0.00000 -0.00005 1.86484 A35 1.93463 0.00002 -0.00012 0.00008 -0.00004 1.93459 A36 1.93669 0.00000 0.00006 -0.00004 0.00001 1.93670 A37 1.90927 -0.00001 -0.00007 -0.00024 -0.00031 1.90896 A38 1.91133 -0.00002 0.00008 -0.00001 0.00007 1.91140 A39 1.90686 0.00000 -0.00008 -0.00005 -0.00013 1.90673 A40 1.93414 0.00004 0.00010 0.00018 0.00028 1.93441 A41 1.93711 -0.00001 0.00000 -0.00012 -0.00011 1.93699 A42 1.86450 0.00000 -0.00003 0.00025 0.00022 1.86472 A43 1.89867 -0.00006 -0.00021 0.00041 0.00020 1.89887 A44 1.89828 -0.00013 -0.00020 0.00046 0.00026 1.89854 A45 1.88547 0.00008 0.00016 -0.00005 0.00011 1.88558 A46 1.90018 -0.00004 -0.00012 -0.00038 -0.00051 1.89968 A47 1.92871 -0.00001 0.00008 -0.00041 -0.00034 1.92838 A48 1.89891 -0.00005 -0.00015 0.00042 0.00026 1.89917 A49 1.92935 -0.00002 0.00011 0.00000 0.00011 1.92946 A50 1.92044 0.00004 -0.00007 0.00042 0.00035 1.92079 D1 -0.99968 0.00006 0.00201 0.00071 0.00272 -0.99696 D2 -3.12760 0.00007 0.00181 0.00049 0.00230 -3.12530 D3 1.00517 0.00010 0.00199 0.00081 0.00279 1.00796 D4 2.14660 -0.00006 -0.00027 -0.00479 -0.00507 2.14153 D5 0.01867 -0.00004 -0.00048 -0.00501 -0.00549 0.01319 D6 -2.13174 -0.00002 -0.00030 -0.00469 -0.00499 -2.13673 D7 0.00285 -0.00012 -0.00274 -0.00108 -0.00381 -0.00096 D8 -3.14129 -0.00003 0.00075 -0.00196 -0.00121 3.14068 D9 3.13963 0.00000 -0.00038 0.00458 0.00420 -3.13936 D10 -0.00452 0.00010 0.00310 0.00370 0.00680 0.00228 D11 3.09874 -0.00001 0.00025 -0.00197 -0.00172 3.09703 D12 0.94999 -0.00001 0.00027 -0.00138 -0.00111 0.94888 D13 -1.09183 -0.00001 0.00008 -0.00173 -0.00166 -1.09349 D14 -1.02744 0.00000 0.00045 -0.00176 -0.00131 -1.02874 D15 3.10699 0.00000 0.00047 -0.00117 -0.00070 3.10629 D16 1.06517 0.00000 0.00028 -0.00152 -0.00124 1.06393 D17 1.06877 -0.00001 0.00051 -0.00204 -0.00153 1.06723 D18 -1.07999 -0.00001 0.00053 -0.00145 -0.00092 -1.08092 D19 -3.12181 0.00000 0.00034 -0.00180 -0.00147 -3.12328 D20 -0.95157 0.00001 0.00025 -0.00101 -0.00076 -0.95233 D21 -3.07445 -0.00002 0.00013 -0.00108 -0.00095 -3.07540 D22 1.17216 -0.00001 0.00016 -0.00134 -0.00118 1.17098 D23 1.08355 0.00003 0.00041 -0.00064 -0.00022 1.08333 D24 -1.03934 0.00000 0.00029 -0.00070 -0.00042 -1.03975 D25 -3.07591 0.00001 0.00032 -0.00096 -0.00064 -3.07655 D26 -3.11779 0.00002 0.00044 -0.00081 -0.00037 -3.11816 D27 1.04251 -0.00001 0.00031 -0.00087 -0.00056 1.04195 D28 -0.99406 0.00000 0.00035 -0.00113 -0.00079 -0.99484 D29 0.99360 0.00012 0.00184 0.00170 0.00354 0.99714 D30 -2.14551 0.00003 -0.00154 0.00256 0.00101 -2.14450 D31 3.12303 0.00009 0.00156 0.00162 0.00318 3.12622 D32 -0.01608 0.00000 -0.00182 0.00248 0.00066 -0.01542 D33 -1.01112 0.00010 0.00186 0.00154 0.00341 -1.00771 D34 2.13296 0.00000 -0.00152 0.00240 0.00088 2.13383 D35 -0.94203 -0.00001 0.00031 -0.00189 -0.00158 -0.94361 D36 -3.08972 -0.00001 0.00020 -0.00179 -0.00159 -3.09131 D37 1.10108 0.00005 0.00037 -0.00243 -0.00206 1.09901 D38 -3.10100 0.00000 0.00054 -0.00156 -0.00102 -3.10202 D39 1.03450 0.00000 0.00043 -0.00146 -0.00103 1.03347 D40 -1.05789 0.00007 0.00060 -0.00210 -0.00150 -1.05940 D41 1.08621 0.00001 0.00041 -0.00109 -0.00069 1.08553 D42 -1.06147 0.00001 0.00029 -0.00099 -0.00070 -1.06217 D43 3.12932 0.00008 0.00046 -0.00163 -0.00117 3.12815 D44 3.08230 -0.00001 0.00030 -0.00184 -0.00154 3.08076 D45 -1.16373 -0.00002 0.00025 -0.00198 -0.00173 -1.16546 D46 0.95828 -0.00002 0.00041 -0.00177 -0.00137 0.95691 D47 1.04506 -0.00001 0.00052 -0.00143 -0.00091 1.04415 D48 3.08221 -0.00002 0.00047 -0.00157 -0.00110 3.08111 D49 -1.07897 -0.00002 0.00063 -0.00137 -0.00074 -1.07971 D50 -1.03596 0.00001 0.00052 -0.00162 -0.00110 -1.03706 D51 1.00120 0.00000 0.00046 -0.00176 -0.00129 0.99990 D52 3.12320 0.00000 0.00062 -0.00155 -0.00093 3.12227 D53 -0.00467 -0.00002 -0.00091 0.00190 0.00099 -0.00368 D54 2.11480 0.00000 -0.00092 0.00237 0.00145 2.11625 D55 -2.14373 0.00002 -0.00086 0.00265 0.00178 -2.14195 D56 -2.12676 -0.00001 -0.00091 0.00266 0.00175 -2.12501 D57 -0.00729 0.00001 -0.00092 0.00313 0.00221 -0.00508 D58 2.01736 0.00003 -0.00086 0.00340 0.00254 2.01991 D59 2.13063 -0.00001 -0.00091 0.00301 0.00209 2.13272 D60 -2.03309 0.00001 -0.00092 0.00347 0.00255 -2.03053 D61 -0.00843 0.00003 -0.00087 0.00375 0.00288 -0.00555 D62 1.87096 -0.00009 0.00094 -0.00212 -0.00118 1.86979 D63 -2.29872 -0.00006 0.00076 -0.00198 -0.00122 -2.29994 D64 -0.21724 -0.00002 0.00072 -0.00222 -0.00150 -0.21875 D65 -1.85832 -0.00006 0.00070 -0.00332 -0.00263 -1.86094 D66 0.23108 -0.00002 0.00069 -0.00389 -0.00319 0.22789 D67 2.31235 -0.00001 0.00087 -0.00410 -0.00323 2.30912 D68 -0.00388 0.00000 -0.00095 0.00165 0.00070 -0.00318 D69 2.10520 -0.00001 -0.00084 0.00160 0.00076 2.10596 D70 -2.10928 0.00001 -0.00081 0.00195 0.00114 -2.10814 D71 -2.11471 0.00001 -0.00090 0.00204 0.00114 -2.11356 D72 -0.00563 0.00001 -0.00078 0.00199 0.00120 -0.00442 D73 2.06308 0.00003 -0.00075 0.00234 0.00158 2.06466 D74 2.09923 0.00001 -0.00079 0.00202 0.00123 2.10046 D75 -2.07488 0.00001 -0.00068 0.00197 0.00129 -2.07359 D76 -0.00617 0.00002 -0.00065 0.00232 0.00167 -0.00450 D77 0.37129 0.00004 -0.00031 -0.00010 -0.00040 0.37089 D78 2.43072 0.00000 -0.00047 0.00016 -0.00031 2.43041 D79 -1.74139 0.00001 -0.00059 0.00018 -0.00041 -1.74179 D80 -0.37721 0.00001 -0.00032 0.00278 0.00246 -0.37475 D81 -2.43745 0.00005 -0.00017 0.00303 0.00285 -2.43460 D82 1.73507 0.00004 -0.00006 0.00224 0.00218 1.73726 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-2.690961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363673 0.472400 0.095387 2 6 0 -0.868811 0.337695 -0.079351 3 6 0 -1.711365 2.779733 0.095482 4 6 0 -2.799398 1.734954 0.185102 5 1 0 -3.011394 -0.399065 0.138726 6 1 0 -3.842756 2.010715 0.311997 7 6 0 -0.441298 1.124677 -1.343571 8 1 0 0.648870 1.071547 -1.454550 9 6 0 -0.944048 2.590953 -1.237397 10 1 0 -0.119365 3.312697 -1.287091 11 1 0 -2.102109 3.799628 0.156706 12 1 0 -0.548320 -0.704630 -0.165511 13 6 0 -0.679458 2.506904 1.229350 14 1 0 0.153913 3.216080 1.146358 15 1 0 -1.153933 2.687194 2.198624 16 6 0 -0.171032 1.040185 1.122603 17 1 0 0.916981 1.013528 0.981535 18 1 0 -0.385480 0.483479 2.039770 19 8 0 -1.014411 0.626349 -2.549460 20 8 0 -1.748515 2.787339 -2.397199 21 6 0 -2.007847 1.530469 -2.989154 22 1 0 -1.937511 1.631519 -4.079093 23 1 0 -3.008012 1.170153 -2.707610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511056 0.000000 3 C 2.397768 2.589211 0.000000 4 C 1.338637 2.397798 1.511096 0.000000 5 H 1.086680 2.276188 3.434633 2.145025 0.000000 6 H 2.144999 3.434603 2.276202 1.086620 2.555039 7 C 2.488291 1.549310 2.534394 2.875746 3.335325 8 H 3.440450 2.175562 3.300183 3.875451 4.254264 9 C 2.877484 2.534542 1.549510 2.489691 3.886881 10 H 3.874978 3.297112 2.174862 3.440814 4.916703 11 H 3.338056 3.682625 1.093899 2.179425 4.296062 12 H 2.179214 1.093883 3.682605 3.337942 2.500533 13 C 2.874311 2.540477 1.557217 2.486063 3.882273 14 H 3.869181 3.291417 2.184949 3.440900 4.909559 15 H 3.285178 3.284907 2.177729 2.769221 4.149499 16 C 2.487012 1.557267 2.540400 2.875747 3.332734 17 H 3.441042 2.184327 3.288279 3.868622 4.258859 18 H 2.773805 2.178425 3.288010 3.291350 3.359803 19 O 2.973117 2.491177 3.481168 3.448625 3.502251 20 O 3.456927 3.485262 2.492969 2.979957 4.263677 21 C 3.280322 3.344708 3.341189 3.277846 3.809704 22 H 4.353327 4.337516 4.335507 4.351656 4.802760 23 H 2.959531 3.489544 3.482724 2.954709 3.250244 6 7 8 9 10 6 H 0.000000 7 C 3.885343 0.000000 8 H 4.917055 1.097089 0.000000 9 C 3.337635 1.553703 2.212043 0.000000 10 H 4.256276 2.212298 2.375075 1.097036 0.000000 11 H 2.500835 3.487762 4.196005 2.178423 2.500586 12 H 4.295862 2.178450 2.499938 3.488038 4.192954 13 C 3.330795 2.930391 3.320847 2.482321 2.701015 14 H 4.257045 3.305750 3.407158 2.697886 2.450651 15 H 3.353618 3.936554 4.382476 3.443771 3.689417 16 C 3.883371 2.482377 2.704614 2.927804 3.312643 17 H 4.908948 2.695068 2.451481 3.297781 3.392176 18 H 4.155768 3.444016 3.691338 3.936149 4.375305 19 O 4.254873 1.425118 2.040474 2.363499 3.100186 20 O 3.511229 2.362920 3.095155 1.425087 2.040214 21 C 3.807247 2.307962 3.102219 2.307585 3.104790 22 H 4.801607 3.158896 3.727085 3.159544 3.731929 23 H 3.243666 2.907008 3.866868 2.905193 3.866866 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201281 3.503825 0.000000 14 H 2.531714 4.193578 1.097417 0.000000 15 H 2.511171 4.178561 1.094131 1.759956 0.000000 16 C 3.503790 2.201355 1.556007 2.200152 2.199217 17 H 4.190180 2.532763 2.200046 2.336809 2.927653 18 H 4.182055 2.510256 2.199421 2.925105 2.339255 19 O 4.310003 2.769831 4.234158 4.661626 5.177920 20 O 2.769871 4.314481 3.791224 4.044730 4.635207 21 C 3.880001 3.885724 4.529219 4.961547 5.383329 22 H 4.761280 4.764827 5.525266 5.847241 6.413905 23 H 3.992381 4.003395 4.765367 5.388567 5.459868 16 17 18 19 20 16 C 0.000000 17 H 1.097444 0.000000 18 H 1.094123 1.759892 0.000000 19 O 3.790330 4.043280 4.634329 0.000000 20 O 4.234383 4.654795 5.181923 2.287350 0.000000 21 C 4.529990 4.958651 5.386867 1.413392 1.413289 22 H 5.525194 5.842944 6.416174 2.049941 2.049490 23 H 4.768216 5.388868 5.466883 2.072482 2.073156 21 22 23 21 C 0.000000 22 H 1.096871 0.000000 23 H 1.099739 1.799944 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633743 0.675320 1.477215 2 6 0 -0.733162 1.294986 0.102654 3 6 0 -0.730099 -1.294203 0.113034 4 6 0 -0.631475 -0.663305 1.482578 5 1 0 -0.567515 1.287223 2.372794 6 1 0 -0.565240 -1.267794 2.383105 7 6 0 0.440341 0.775123 -0.765099 8 1 0 0.352078 1.183309 -1.779592 9 6 0 0.440434 -0.778577 -0.761589 10 1 0 0.347092 -1.191753 -1.773547 11 1 0 -0.710202 -2.387243 0.151514 12 1 0 -0.716054 2.388323 0.132664 13 6 0 -2.034208 -0.781915 -0.566514 14 1 0 -2.096487 -1.178162 -1.588000 15 1 0 -2.900107 -1.170650 -0.022246 16 6 0 -2.034765 0.774067 -0.575251 17 1 0 -2.092800 1.158605 -1.601479 18 1 0 -2.903273 1.168540 -0.039349 19 8 0 1.725206 1.143560 -0.270794 20 8 0 1.728251 -1.143787 -0.272691 21 6 0 2.345540 0.000187 0.281983 22 1 0 3.405743 0.001492 0.000745 23 1 0 2.245931 -0.000179 1.377201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409298 1.1620340 1.0590235 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8847803743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000811 -0.000057 -0.000034 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585708575 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000019552 -0.000094219 -0.000093984 2 6 0.000018801 0.000066335 0.000014933 3 6 0.000029976 0.000015303 -0.000059756 4 6 0.000006801 0.000070960 0.000015059 5 1 0.000036314 -0.000008829 0.000060718 6 1 -0.000029714 0.000038561 -0.000029568 7 6 0.000010722 0.000005488 -0.000019700 8 1 0.000001339 -0.000031266 0.000063164 9 6 -0.000038006 -0.000148809 -0.000013593 10 1 -0.000021351 0.000000343 -0.000021240 11 1 -0.000017493 0.000010211 -0.000025083 12 1 0.000010982 -0.000011474 -0.000041821 13 6 -0.000015190 -0.000026796 0.000034349 14 1 -0.000006600 0.000017099 -0.000011409 15 1 0.000022594 0.000024153 -0.000001683 16 6 -0.000011698 0.000000033 -0.000031996 17 1 0.000003944 -0.000018234 0.000022646 18 1 0.000000206 -0.000008821 -0.000013854 19 8 0.000121938 -0.000073565 -0.000033411 20 8 -0.000055687 0.000176393 0.000094227 21 6 -0.000019292 -0.000048715 0.000042680 22 1 0.000018600 0.000013295 0.000042693 23 1 -0.000047634 0.000032551 0.000006630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176393 RMS 0.000047456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101174 RMS 0.000028576 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -2.56D-06 DEPred=-2.69D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.4488D+00 5.8792D-02 Trust test= 9.52D-01 RLast= 1.96D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00607 0.00748 0.01004 0.01374 Eigenvalues --- 0.02135 0.02458 0.02954 0.03157 0.03781 Eigenvalues --- 0.04177 0.04648 0.04760 0.04892 0.05007 Eigenvalues --- 0.05076 0.05244 0.05776 0.06610 0.06941 Eigenvalues --- 0.07483 0.07576 0.07839 0.07870 0.08175 Eigenvalues --- 0.08610 0.08912 0.09598 0.09849 0.10404 Eigenvalues --- 0.10794 0.11942 0.12246 0.15759 0.15913 Eigenvalues --- 0.17056 0.17741 0.18982 0.24127 0.25155 Eigenvalues --- 0.25657 0.27057 0.27113 0.27689 0.28364 Eigenvalues --- 0.29689 0.29933 0.30709 0.31462 0.31478 Eigenvalues --- 0.31534 0.31552 0.31576 0.31581 0.31585 Eigenvalues --- 0.31597 0.31732 0.33173 0.35720 0.37270 Eigenvalues --- 0.37739 0.40580 0.46656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.17362362D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94574 0.07322 0.00592 0.00012 -0.02498 Iteration 1 RMS(Cart)= 0.00112085 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00001 0.00002 -0.00007 -0.00005 2.85543 R2 2.52966 0.00010 0.00003 0.00039 0.00042 2.53008 R3 2.05353 -0.00001 -0.00001 0.00002 0.00001 2.05354 R4 2.92777 -0.00006 -0.00003 0.00007 0.00004 2.92781 R5 2.06714 0.00002 -0.00001 0.00007 0.00006 2.06720 R6 2.94281 -0.00002 0.00004 -0.00020 -0.00015 2.94266 R7 2.85556 -0.00002 0.00001 -0.00010 -0.00009 2.85547 R8 2.92815 -0.00010 0.00005 -0.00045 -0.00040 2.92775 R9 2.06717 0.00001 -0.00002 0.00008 0.00007 2.06723 R10 2.94271 0.00001 0.00001 -0.00014 -0.00013 2.94259 R11 2.05341 0.00003 -0.00008 0.00021 0.00012 2.05354 R12 2.07320 0.00000 -0.00002 0.00006 0.00004 2.07324 R13 2.93607 0.00001 -0.00001 -0.00005 -0.00007 2.93601 R14 2.69308 -0.00002 0.00007 -0.00047 -0.00040 2.69268 R15 2.07310 -0.00002 0.00001 0.00000 0.00001 2.07311 R16 2.69302 -0.00009 0.00000 -0.00019 -0.00019 2.69284 R17 2.07382 0.00001 -0.00001 0.00006 0.00005 2.07386 R18 2.06761 -0.00001 -0.00001 0.00004 0.00003 2.06764 R19 2.94043 0.00002 0.00002 0.00001 0.00003 2.94046 R20 2.07387 0.00000 -0.00001 0.00003 0.00002 2.07389 R21 2.06759 -0.00001 -0.00002 0.00005 0.00003 2.06762 R22 2.67092 0.00009 -0.00011 0.00026 0.00015 2.67107 R23 2.67073 0.00004 0.00012 0.00056 0.00068 2.67141 R24 2.07279 -0.00004 0.00004 -0.00012 -0.00008 2.07271 R25 2.07820 0.00004 0.00002 -0.00001 0.00001 2.07821 A1 1.99747 -0.00001 0.00003 -0.00007 -0.00004 1.99742 A2 2.12091 -0.00002 -0.00001 -0.00002 -0.00003 2.12089 A3 2.16480 0.00004 -0.00002 0.00009 0.00008 2.16488 A4 1.89870 -0.00001 0.00004 -0.00001 0.00002 1.89872 A5 1.96481 0.00000 0.00002 0.00000 0.00002 1.96483 A6 1.89000 0.00001 -0.00007 0.00010 0.00004 1.89003 A7 1.91654 -0.00001 0.00005 -0.00021 -0.00016 1.91638 A8 1.85149 0.00000 -0.00003 0.00006 0.00003 1.85152 A9 1.93837 0.00000 -0.00001 0.00005 0.00005 1.93842 A10 1.90005 -0.00001 -0.00009 -0.00047 -0.00056 1.89949 A11 1.96504 -0.00001 0.00003 -0.00011 -0.00009 1.96496 A12 1.88895 0.00002 -0.00002 0.00043 0.00041 1.88936 A13 1.91625 0.00000 -0.00002 0.00005 0.00003 1.91628 A14 1.85130 0.00000 0.00006 0.00011 0.00017 1.85148 A15 1.93832 0.00000 0.00003 0.00000 0.00004 1.93835 A16 1.99738 -0.00002 0.00001 -0.00011 -0.00011 1.99728 A17 2.16485 0.00004 -0.00001 0.00007 0.00006 2.16491 A18 2.12096 -0.00002 0.00000 0.00004 0.00004 2.12100 A19 1.90937 -0.00001 -0.00001 -0.00036 -0.00037 1.90900 A20 1.91168 -0.00001 0.00004 -0.00023 -0.00019 1.91150 A21 1.98436 -0.00002 -0.00004 0.00027 0.00023 1.98459 A22 1.95428 0.00001 -0.00005 0.00013 0.00008 1.95437 A23 1.87243 0.00002 0.00003 0.00019 0.00022 1.87265 A24 1.83143 0.00001 0.00003 0.00003 0.00006 1.83149 A25 1.91134 0.00003 0.00001 0.00024 0.00025 1.91159 A26 1.90824 0.00000 0.00001 0.00021 0.00022 1.90846 A27 1.98639 -0.00009 -0.00003 -0.00087 -0.00090 1.98549 A28 1.95470 -0.00002 -0.00002 -0.00018 -0.00020 1.95450 A29 1.83082 0.00008 -0.00002 0.00055 0.00053 1.83135 A30 1.87217 -0.00001 0.00004 0.00003 0.00007 1.87224 A31 1.91233 -0.00001 0.00005 -0.00035 -0.00030 1.91203 A32 1.90584 0.00000 0.00001 0.00020 0.00021 1.90605 A33 1.90892 0.00000 0.00001 0.00002 0.00003 1.90895 A34 1.86484 -0.00001 -0.00001 -0.00012 -0.00012 1.86472 A35 1.93459 0.00000 -0.00005 0.00011 0.00007 1.93465 A36 1.93670 0.00002 -0.00001 0.00013 0.00012 1.93682 A37 1.90896 0.00000 0.00002 -0.00003 -0.00001 1.90895 A38 1.91140 0.00000 0.00002 0.00003 0.00005 1.91145 A39 1.90673 -0.00001 -0.00002 -0.00011 -0.00013 1.90660 A40 1.93441 0.00000 -0.00001 0.00014 0.00013 1.93454 A41 1.93699 0.00001 -0.00002 0.00003 0.00001 1.93700 A42 1.86472 -0.00001 0.00001 -0.00006 -0.00004 1.86467 A43 1.89887 -0.00009 0.00007 -0.00023 -0.00017 1.89870 A44 1.89854 -0.00008 0.00010 -0.00043 -0.00033 1.89821 A45 1.88558 0.00007 0.00002 0.00038 0.00040 1.88598 A46 1.89968 -0.00003 0.00007 -0.00055 -0.00047 1.89920 A47 1.92838 0.00003 0.00015 0.00006 0.00021 1.92858 A48 1.89917 -0.00005 0.00001 -0.00014 -0.00013 1.89904 A49 1.92946 -0.00004 -0.00011 -0.00004 -0.00015 1.92932 A50 1.92079 0.00001 -0.00013 0.00027 0.00014 1.92093 D1 -0.99696 0.00000 0.00017 -0.00058 -0.00041 -0.99737 D2 -3.12530 0.00002 0.00006 -0.00031 -0.00024 -3.12555 D3 1.00796 0.00000 0.00011 -0.00045 -0.00034 1.00762 D4 2.14153 0.00001 0.00076 0.00018 0.00095 2.14248 D5 0.01319 0.00003 0.00066 0.00045 0.00111 0.01430 D6 -2.13673 0.00002 0.00070 0.00031 0.00101 -2.13572 D7 -0.00096 -0.00001 -0.00017 0.00080 0.00063 -0.00033 D8 3.14068 -0.00001 -0.00048 -0.00060 -0.00108 3.13960 D9 -3.13936 -0.00002 -0.00079 0.00002 -0.00077 -3.14013 D10 0.00228 -0.00003 -0.00109 -0.00139 -0.00248 -0.00020 D11 3.09703 0.00001 -0.00018 -0.00106 -0.00124 3.09578 D12 0.94888 0.00001 -0.00014 -0.00085 -0.00098 0.94789 D13 -1.09349 0.00002 -0.00018 -0.00090 -0.00107 -1.09456 D14 -1.02874 0.00000 -0.00010 -0.00121 -0.00130 -1.03004 D15 3.10629 0.00000 -0.00005 -0.00099 -0.00104 3.10525 D16 1.06393 0.00000 -0.00009 -0.00104 -0.00113 1.06279 D17 1.06723 0.00000 -0.00010 -0.00121 -0.00131 1.06592 D18 -1.08092 0.00000 -0.00005 -0.00100 -0.00105 -1.08197 D19 -3.12328 0.00001 -0.00010 -0.00105 -0.00114 -3.12442 D20 -0.95233 0.00000 0.00004 -0.00090 -0.00086 -0.95318 D21 -3.07540 -0.00001 0.00003 -0.00106 -0.00104 -3.07644 D22 1.17098 0.00001 0.00001 -0.00095 -0.00094 1.17005 D23 1.08333 -0.00001 0.00003 -0.00083 -0.00080 1.08253 D24 -1.03975 -0.00001 0.00001 -0.00099 -0.00098 -1.04073 D25 -3.07655 0.00000 0.00000 -0.00087 -0.00088 -3.07742 D26 -3.11816 -0.00001 0.00006 -0.00100 -0.00094 -3.11910 D27 1.04195 -0.00001 0.00005 -0.00117 -0.00112 1.04083 D28 -0.99484 0.00000 0.00003 -0.00105 -0.00102 -0.99586 D29 0.99714 0.00001 0.00012 -0.00010 0.00003 0.99717 D30 -2.14450 0.00001 0.00042 0.00127 0.00169 -2.14281 D31 3.12622 -0.00001 0.00005 -0.00043 -0.00038 3.12584 D32 -0.01542 0.00000 0.00035 0.00093 0.00128 -0.01414 D33 -1.00771 0.00001 0.00010 -0.00020 -0.00010 -1.00781 D34 2.13383 0.00001 0.00040 0.00117 0.00156 2.13540 D35 -0.94361 -0.00002 -0.00010 -0.00140 -0.00150 -0.94511 D36 -3.09131 -0.00002 -0.00010 -0.00146 -0.00156 -3.09287 D37 1.09901 0.00004 -0.00013 -0.00108 -0.00122 1.09779 D38 -3.10202 -0.00001 -0.00006 -0.00098 -0.00104 -3.10306 D39 1.03347 -0.00001 -0.00006 -0.00104 -0.00110 1.03237 D40 -1.05940 0.00006 -0.00010 -0.00066 -0.00076 -1.06016 D41 1.08553 -0.00001 -0.00013 -0.00107 -0.00120 1.08432 D42 -1.06217 -0.00001 -0.00012 -0.00114 -0.00126 -1.06343 D43 3.12815 0.00005 -0.00016 -0.00076 -0.00092 3.12723 D44 3.08076 0.00000 0.00002 -0.00109 -0.00107 3.07969 D45 -1.16546 -0.00001 0.00004 -0.00131 -0.00127 -1.16673 D46 0.95691 0.00001 0.00004 -0.00101 -0.00097 0.95594 D47 1.04415 0.00001 0.00010 -0.00080 -0.00071 1.04344 D48 3.08111 0.00000 0.00012 -0.00103 -0.00091 3.08020 D49 -1.07971 0.00002 0.00012 -0.00073 -0.00061 -1.08032 D50 -1.03706 0.00001 0.00007 -0.00094 -0.00087 -1.03793 D51 0.99990 0.00000 0.00009 -0.00116 -0.00107 0.99883 D52 3.12227 0.00002 0.00009 -0.00086 -0.00078 3.12150 D53 -0.00368 0.00000 0.00012 0.00162 0.00174 -0.00193 D54 2.11625 0.00001 0.00013 0.00194 0.00207 2.11832 D55 -2.14195 0.00004 0.00016 0.00220 0.00236 -2.13958 D56 -2.12501 0.00001 0.00014 0.00215 0.00229 -2.12272 D57 -0.00508 0.00002 0.00015 0.00246 0.00261 -0.00247 D58 2.01991 0.00005 0.00018 0.00273 0.00291 2.02281 D59 2.13272 -0.00003 0.00011 0.00184 0.00195 2.13468 D60 -2.03053 -0.00001 0.00012 0.00215 0.00228 -2.02825 D61 -0.00555 0.00001 0.00015 0.00242 0.00257 -0.00297 D62 1.86979 -0.00003 0.00017 -0.00170 -0.00153 1.86825 D63 -2.29994 -0.00005 0.00015 -0.00185 -0.00170 -2.30164 D64 -0.21875 -0.00002 0.00012 -0.00159 -0.00147 -0.22022 D65 -1.86094 -0.00004 -0.00037 -0.00262 -0.00299 -1.86394 D66 0.22789 0.00000 -0.00039 -0.00245 -0.00284 0.22505 D67 2.30912 0.00001 -0.00040 -0.00236 -0.00276 2.30636 D68 -0.00318 0.00000 -0.00007 0.00141 0.00134 -0.00184 D69 2.10596 0.00000 -0.00004 0.00151 0.00148 2.10743 D70 -2.10814 0.00000 -0.00004 0.00155 0.00151 -2.10664 D71 -2.11356 0.00001 -0.00011 0.00177 0.00166 -2.11190 D72 -0.00442 0.00001 -0.00008 0.00187 0.00180 -0.00263 D73 2.06466 0.00001 -0.00008 0.00191 0.00183 2.06649 D74 2.10046 0.00001 -0.00006 0.00176 0.00169 2.10215 D75 -2.07359 0.00001 -0.00003 0.00186 0.00183 -2.07176 D76 -0.00450 0.00001 -0.00003 0.00189 0.00186 -0.00264 D77 0.37089 0.00003 -0.00039 0.00022 -0.00017 0.37072 D78 2.43041 0.00000 -0.00033 -0.00004 -0.00036 2.43005 D79 -1.74179 0.00002 -0.00036 -0.00001 -0.00037 -1.74216 D80 -0.37475 -0.00002 0.00049 0.00154 0.00203 -0.37272 D81 -2.43460 0.00000 0.00038 0.00206 0.00244 -2.43215 D82 1.73726 0.00004 0.00061 0.00184 0.00245 1.73970 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005653 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-6.493352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363870 0.472718 0.094815 2 6 0 -0.869019 0.337866 -0.079653 3 6 0 -1.711114 2.779987 0.096023 4 6 0 -2.799393 1.735513 0.185428 5 1 0 -3.011606 -0.398723 0.138551 6 1 0 -3.842873 2.011530 0.311322 7 6 0 -0.441083 1.125271 -1.343491 8 1 0 0.649267 1.072851 -1.453195 9 6 0 -0.944963 2.591118 -1.237268 10 1 0 -0.120824 3.313398 -1.288318 11 1 0 -2.101673 3.799969 0.157590 12 1 0 -0.548646 -0.704488 -0.166317 13 6 0 -0.678667 2.506810 1.229223 14 1 0 0.155097 3.215424 1.145067 15 1 0 -1.152056 2.688044 2.198869 16 6 0 -0.171382 1.039662 1.122685 17 1 0 0.916713 1.011972 0.982376 18 1 0 -0.386967 0.483021 2.039642 19 8 0 -1.012658 0.626943 -2.549859 20 8 0 -1.751484 2.786910 -2.395621 21 6 0 -2.007732 1.529662 -2.988979 22 1 0 -1.936624 1.631880 -4.078717 23 1 0 -3.007416 1.167162 -2.708521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511027 0.000000 3 C 2.397828 2.589197 0.000000 4 C 1.338858 2.397922 1.511049 0.000000 5 H 1.086685 2.276149 3.434717 2.145273 0.000000 6 H 2.145289 3.434795 2.276241 1.086685 2.555421 7 C 2.488305 1.549330 2.534416 2.876042 3.335655 8 H 3.440275 2.175320 3.299362 3.875238 4.254548 9 C 2.876693 2.534361 1.549299 2.488983 3.886263 10 H 3.874762 3.297644 2.174846 3.440405 4.916545 11 H 3.338156 3.682645 1.093933 2.179350 4.296203 12 H 2.179230 1.093915 3.682624 3.338142 2.500522 13 C 2.874773 2.540415 1.557150 2.486340 3.882563 14 H 3.869194 3.290759 2.184684 3.440939 4.909495 15 H 3.286823 3.285591 2.177833 2.770375 4.151020 16 C 2.486955 1.557187 2.540382 2.875605 3.332318 17 H 3.441044 2.184299 3.288917 3.868861 4.258378 18 H 2.773194 2.178269 3.287412 3.290387 3.358623 19 O 2.973864 2.491208 3.481973 3.450095 3.503617 20 O 3.454385 3.484289 2.491982 2.977477 4.261244 21 C 3.279291 3.343833 3.341935 3.278103 3.808920 22 H 4.352536 4.336677 4.335604 4.351786 4.802529 23 H 2.958902 3.488757 3.485265 2.956559 3.249282 6 7 8 9 10 6 H 0.000000 7 C 3.885362 0.000000 8 H 4.916703 1.097109 0.000000 9 C 3.336456 1.553668 2.212087 0.000000 10 H 4.255274 2.212128 2.374926 1.097041 0.000000 11 H 2.500785 3.487809 4.195173 2.178286 2.500233 12 H 4.296141 2.178377 2.499997 3.487839 4.193486 13 C 3.331673 2.929839 3.318888 2.482257 2.701812 14 H 4.257729 3.304102 3.403790 2.697297 2.450938 15 H 3.355741 3.936503 4.380774 3.443736 3.689848 16 C 3.883644 2.482356 2.703650 2.928279 3.314418 17 H 4.909489 2.695571 2.450967 3.299448 3.395452 18 H 4.155324 3.443981 3.690744 3.936188 4.376892 19 O 4.256003 1.424905 2.040466 2.363358 3.099015 20 O 3.507516 2.363297 3.096736 1.424989 2.040187 21 C 3.806826 2.307715 3.102733 2.307522 3.103930 22 H 4.801079 3.158283 3.727293 3.158696 3.729740 23 H 3.245058 2.907082 3.867309 2.906192 3.867263 11 12 13 14 15 11 H 0.000000 12 H 4.775661 0.000000 13 C 2.201273 3.503836 0.000000 14 H 2.531761 4.192933 1.097442 0.000000 15 H 2.510969 4.179411 1.094146 1.759908 0.000000 16 C 3.503816 2.201343 1.556024 2.200234 2.199331 17 H 4.190925 2.532391 2.200161 2.337034 2.927264 18 H 4.181445 2.510492 2.199452 2.925770 2.339411 19 O 4.310955 2.769348 4.234019 4.660083 5.178609 20 O 2.769081 4.313523 3.790632 4.044150 4.634482 21 C 3.881239 3.884299 4.529289 4.960843 5.384031 22 H 4.761738 4.763609 5.524689 5.845582 6.413978 23 H 3.995828 4.001429 4.766924 5.389528 5.462410 16 17 18 19 20 16 C 0.000000 17 H 1.097453 0.000000 18 H 1.094138 1.759881 0.000000 19 O 3.790206 4.043192 4.634191 0.000000 20 O 4.234156 4.656237 5.180867 2.288037 0.000000 21 C 4.529687 4.959036 5.386034 1.413471 1.413651 22 H 5.524616 5.842985 6.415266 2.049638 2.049679 23 H 4.768384 5.389397 5.466248 2.072697 2.073369 21 22 23 21 C 0.000000 22 H 1.096829 0.000000 23 H 1.099741 1.799999 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632548 0.672372 1.478535 2 6 0 -0.732480 1.294802 0.105292 3 6 0 -0.730771 -1.294389 0.110404 4 6 0 -0.631426 -0.666483 1.481220 5 1 0 -0.566370 1.282495 2.375338 6 1 0 -0.564053 -1.272920 2.380430 7 6 0 0.440261 0.776111 -0.764226 8 1 0 0.350525 1.185555 -1.778104 9 6 0 0.440239 -0.777556 -0.762490 10 1 0 0.348001 -1.189367 -1.775112 11 1 0 -0.711422 -2.387551 0.146643 12 1 0 -0.714660 2.388100 0.137425 13 6 0 -2.034411 -0.780029 -0.568324 14 1 0 -2.095954 -1.173574 -1.590925 15 1 0 -2.900789 -1.170222 -0.025836 16 6 0 -2.034706 0.775989 -0.572846 17 1 0 -2.093710 1.163449 -1.597929 18 1 0 -2.902595 1.169170 -0.034965 19 8 0 1.725509 1.143911 -0.271059 20 8 0 1.727062 -1.144125 -0.272280 21 6 0 2.345509 0.000129 0.281449 22 1 0 3.405312 0.000924 -0.001130 23 1 0 2.247144 -0.000024 1.376783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408380 1.1622573 1.0591008 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8982370145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000838 -0.000094 0.000124 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000102806 0.000118805 0.000037054 2 6 0.000008658 0.000025028 -0.000015425 3 6 -0.000008194 0.000016533 -0.000006928 4 6 0.000022319 -0.000163705 -0.000054229 5 1 0.000023345 0.000003223 0.000007567 6 1 0.000022744 0.000014866 0.000021899 7 6 0.000038530 0.000036105 0.000095417 8 1 -0.000014619 -0.000018527 0.000026445 9 6 0.000046464 -0.000008594 0.000009126 10 1 0.000001447 0.000009233 0.000001486 11 1 -0.000002134 -0.000007901 -0.000028521 12 1 0.000003227 0.000002658 -0.000029049 13 6 0.000000346 -0.000013605 0.000054755 14 1 -0.000004976 -0.000002018 -0.000003660 15 1 0.000019927 0.000008492 -0.000009809 16 6 -0.000001926 0.000004673 0.000000439 17 1 -0.000001368 -0.000003550 0.000021683 18 1 0.000000326 0.000001695 -0.000016556 19 8 0.000020953 0.000023436 -0.000077203 20 8 -0.000038036 -0.000152318 -0.000043966 21 6 0.000011778 0.000052397 -0.000026185 22 1 -0.000022809 0.000012602 0.000011961 23 1 -0.000023197 0.000040471 0.000023700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163705 RMS 0.000042047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130428 RMS 0.000021241 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -6.26D-07 DEPred=-6.49D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.37D-02 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00653 0.00770 0.01084 0.01410 Eigenvalues --- 0.02139 0.02443 0.02956 0.03087 0.03660 Eigenvalues --- 0.04205 0.04640 0.04759 0.04885 0.05007 Eigenvalues --- 0.05072 0.05234 0.05697 0.06619 0.06963 Eigenvalues --- 0.07512 0.07595 0.07855 0.07871 0.08412 Eigenvalues --- 0.08542 0.08916 0.09773 0.09893 0.10438 Eigenvalues --- 0.10949 0.11968 0.12307 0.15857 0.15973 Eigenvalues --- 0.17059 0.18834 0.19422 0.24718 0.25563 Eigenvalues --- 0.26043 0.27055 0.27212 0.27661 0.28851 Eigenvalues --- 0.29765 0.29963 0.30364 0.31457 0.31469 Eigenvalues --- 0.31541 0.31575 0.31578 0.31584 0.31587 Eigenvalues --- 0.31685 0.31726 0.32911 0.36784 0.37213 Eigenvalues --- 0.37843 0.44089 0.47984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.47319314D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93482 0.15330 -0.06895 -0.03594 0.01677 Iteration 1 RMS(Cart)= 0.00089429 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85543 0.00003 -0.00001 0.00008 0.00007 2.85550 R2 2.53008 -0.00013 -0.00018 -0.00005 -0.00023 2.52984 R3 2.05354 -0.00002 0.00000 -0.00005 -0.00006 2.05348 R4 2.92781 -0.00002 0.00007 0.00003 0.00010 2.92791 R5 2.06720 0.00000 -0.00001 0.00002 0.00001 2.06721 R6 2.94266 0.00001 -0.00003 -0.00006 -0.00008 2.94257 R7 2.85547 0.00002 -0.00002 0.00003 0.00001 2.85548 R8 2.92775 -0.00001 0.00004 -0.00004 0.00000 2.92775 R9 2.06723 -0.00001 0.00000 -0.00001 -0.00001 2.06722 R10 2.94259 0.00003 -0.00002 0.00002 0.00001 2.94259 R11 2.05354 -0.00002 -0.00002 -0.00013 -0.00015 2.05339 R12 2.07324 -0.00002 0.00001 -0.00005 -0.00005 2.07319 R13 2.93601 -0.00005 0.00005 -0.00010 -0.00005 2.93596 R14 2.69268 0.00009 -0.00007 0.00001 -0.00006 2.69262 R15 2.07311 0.00001 0.00000 0.00001 0.00001 2.07312 R16 2.69284 0.00002 0.00005 0.00008 0.00013 2.69297 R17 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 R18 2.06764 -0.00002 0.00000 -0.00005 -0.00005 2.06759 R19 2.94046 -0.00001 -0.00003 -0.00002 -0.00005 2.94041 R20 2.07389 0.00000 -0.00001 -0.00001 -0.00002 2.07387 R21 2.06762 -0.00002 0.00001 -0.00005 -0.00005 2.06758 R22 2.67107 0.00003 0.00010 -0.00017 -0.00007 2.67101 R23 2.67141 -0.00012 -0.00013 -0.00004 -0.00017 2.67124 R24 2.07271 -0.00001 0.00001 -0.00004 -0.00003 2.07268 R25 2.07821 0.00001 -0.00003 -0.00003 -0.00006 2.07815 A1 1.99742 0.00000 0.00002 -0.00008 -0.00006 1.99737 A2 2.12089 -0.00002 0.00003 -0.00004 0.00000 2.12088 A3 2.16488 0.00002 -0.00006 0.00012 0.00006 2.16494 A4 1.89872 0.00001 0.00007 0.00037 0.00045 1.89917 A5 1.96483 0.00000 0.00000 0.00005 0.00005 1.96488 A6 1.89003 -0.00001 -0.00004 -0.00023 -0.00027 1.88976 A7 1.91638 -0.00001 -0.00001 -0.00029 -0.00030 1.91609 A8 1.85152 0.00001 0.00000 -0.00001 -0.00001 1.85152 A9 1.93842 0.00000 -0.00002 0.00010 0.00009 1.93851 A10 1.89949 0.00000 -0.00003 -0.00018 -0.00020 1.89929 A11 1.96496 0.00000 0.00000 -0.00009 -0.00009 1.96486 A12 1.88936 -0.00001 0.00006 0.00013 0.00019 1.88955 A13 1.91628 -0.00001 0.00001 -0.00015 -0.00014 1.91614 A14 1.85148 0.00001 0.00000 0.00015 0.00014 1.85162 A15 1.93835 0.00001 -0.00004 0.00015 0.00011 1.93846 A16 1.99728 0.00002 0.00001 -0.00001 0.00000 1.99727 A17 2.16491 0.00001 -0.00004 0.00013 0.00008 2.16499 A18 2.12100 -0.00003 0.00003 -0.00011 -0.00008 2.12093 A19 1.90900 -0.00001 -0.00001 -0.00035 -0.00037 1.90863 A20 1.91150 0.00000 -0.00003 -0.00005 -0.00008 1.91141 A21 1.98459 0.00002 0.00010 0.00040 0.00050 1.98510 A22 1.95437 0.00002 0.00000 0.00028 0.00027 1.95464 A23 1.87265 0.00001 -0.00002 -0.00007 -0.00009 1.87256 A24 1.83149 -0.00003 -0.00003 -0.00018 -0.00021 1.83128 A25 1.91159 0.00000 -0.00004 0.00000 -0.00004 1.91155 A26 1.90846 0.00000 0.00003 0.00013 0.00017 1.90863 A27 1.98549 0.00000 0.00001 -0.00032 -0.00031 1.98518 A28 1.95450 0.00001 -0.00001 0.00008 0.00007 1.95457 A29 1.83135 -0.00001 -0.00002 -0.00004 -0.00006 1.83129 A30 1.87224 0.00001 0.00002 0.00015 0.00016 1.87240 A31 1.91203 0.00000 -0.00002 -0.00018 -0.00020 1.91182 A32 1.90605 0.00001 0.00001 0.00021 0.00022 1.90627 A33 1.90895 -0.00002 0.00001 -0.00004 -0.00003 1.90892 A34 1.86472 -0.00001 0.00001 -0.00011 -0.00011 1.86461 A35 1.93465 0.00000 0.00000 0.00001 0.00001 1.93467 A36 1.93682 0.00001 0.00000 0.00011 0.00011 1.93693 A37 1.90895 -0.00001 -0.00003 -0.00004 -0.00007 1.90888 A38 1.91145 0.00001 -0.00001 0.00016 0.00015 1.91160 A39 1.90660 0.00000 0.00001 -0.00013 -0.00012 1.90648 A40 1.93454 0.00000 0.00002 0.00010 0.00011 1.93465 A41 1.93700 0.00000 -0.00001 0.00000 -0.00001 1.93699 A42 1.86467 -0.00001 0.00002 -0.00009 -0.00006 1.86461 A43 1.89870 0.00001 0.00004 0.00002 0.00006 1.89876 A44 1.89821 0.00006 0.00006 0.00017 0.00023 1.89844 A45 1.88598 -0.00003 -0.00003 -0.00032 -0.00035 1.88563 A46 1.89920 0.00003 0.00001 0.00014 0.00015 1.89935 A47 1.92858 0.00004 -0.00003 0.00039 0.00035 1.92893 A48 1.89904 0.00000 0.00003 0.00011 0.00014 1.89918 A49 1.92932 -0.00004 -0.00001 -0.00046 -0.00047 1.92885 A50 1.92093 0.00000 0.00003 0.00015 0.00017 1.92110 D1 -0.99737 0.00001 0.00020 0.00007 0.00027 -0.99709 D2 -3.12555 0.00002 0.00016 0.00014 0.00030 -3.12524 D3 1.00762 0.00002 0.00022 0.00014 0.00036 1.00797 D4 2.14248 0.00000 -0.00023 0.00092 0.00070 2.14318 D5 0.01430 0.00001 -0.00027 0.00099 0.00073 0.01503 D6 -2.13572 0.00001 -0.00021 0.00099 0.00078 -2.13494 D7 -0.00033 -0.00001 -0.00029 0.00024 -0.00005 -0.00038 D8 3.13960 0.00000 -0.00048 0.00114 0.00066 3.14026 D9 -3.14013 0.00000 0.00016 -0.00064 -0.00048 -3.14061 D10 -0.00020 0.00001 -0.00004 0.00027 0.00023 0.00003 D11 3.09578 0.00000 -0.00009 -0.00091 -0.00101 3.09478 D12 0.94789 -0.00001 -0.00006 -0.00099 -0.00106 0.94684 D13 -1.09456 0.00001 -0.00007 -0.00099 -0.00105 -1.09562 D14 -1.03004 0.00000 -0.00005 -0.00079 -0.00084 -1.03089 D15 3.10525 -0.00001 -0.00002 -0.00087 -0.00089 3.10436 D16 1.06279 0.00001 -0.00003 -0.00086 -0.00089 1.06191 D17 1.06592 0.00000 -0.00008 -0.00083 -0.00091 1.06502 D18 -1.08197 -0.00001 -0.00005 -0.00091 -0.00095 -1.08292 D19 -3.12442 0.00001 -0.00005 -0.00090 -0.00095 -3.12538 D20 -0.95318 0.00000 -0.00002 -0.00087 -0.00090 -0.95408 D21 -3.07644 -0.00001 -0.00002 -0.00106 -0.00109 -3.07753 D22 1.17005 0.00000 -0.00005 -0.00098 -0.00103 1.16902 D23 1.08253 0.00001 0.00004 -0.00056 -0.00052 1.08201 D24 -1.04073 0.00000 0.00004 -0.00075 -0.00070 -1.04143 D25 -3.07742 0.00001 0.00002 -0.00066 -0.00064 -3.07807 D26 -3.11910 0.00000 0.00002 -0.00085 -0.00083 -3.11993 D27 1.04083 -0.00001 0.00002 -0.00104 -0.00102 1.03981 D28 -0.99586 0.00000 -0.00001 -0.00095 -0.00096 -0.99682 D29 0.99717 0.00000 0.00024 0.00005 0.00029 0.99745 D30 -2.14281 -0.00001 0.00043 -0.00083 -0.00040 -2.14321 D31 3.12584 -0.00001 0.00023 -0.00032 -0.00009 3.12575 D32 -0.01414 -0.00002 0.00042 -0.00120 -0.00078 -0.01492 D33 -1.00781 -0.00001 0.00022 -0.00010 0.00012 -1.00769 D34 2.13540 -0.00001 0.00041 -0.00098 -0.00057 2.13483 D35 -0.94511 0.00001 -0.00003 -0.00101 -0.00104 -0.94615 D36 -3.09287 0.00000 -0.00002 -0.00119 -0.00122 -3.09408 D37 1.09779 0.00000 -0.00008 -0.00126 -0.00134 1.09645 D38 -3.10306 0.00001 -0.00002 -0.00069 -0.00071 -3.10377 D39 1.03237 0.00000 -0.00001 -0.00087 -0.00088 1.03149 D40 -1.06016 0.00000 -0.00006 -0.00094 -0.00100 -1.06116 D41 1.08432 0.00001 0.00002 -0.00087 -0.00085 1.08348 D42 -1.06343 0.00000 0.00003 -0.00105 -0.00102 -1.06446 D43 3.12723 -0.00001 -0.00002 -0.00112 -0.00114 3.12608 D44 3.07969 0.00000 -0.00007 -0.00076 -0.00084 3.07886 D45 -1.16673 0.00000 -0.00007 -0.00089 -0.00095 -1.16768 D46 0.95594 0.00000 -0.00006 -0.00064 -0.00070 0.95523 D47 1.04344 0.00000 -0.00007 -0.00070 -0.00077 1.04267 D48 3.08020 -0.00001 -0.00007 -0.00082 -0.00089 3.07931 D49 -1.08032 0.00000 -0.00006 -0.00058 -0.00063 -1.08095 D50 -1.03793 0.00000 -0.00006 -0.00069 -0.00075 -1.03868 D51 0.99883 0.00000 -0.00006 -0.00081 -0.00087 0.99796 D52 3.12150 0.00000 -0.00005 -0.00057 -0.00062 3.12088 D53 -0.00193 0.00000 0.00001 0.00138 0.00138 -0.00055 D54 2.11832 0.00000 0.00001 0.00160 0.00162 2.11994 D55 -2.13958 0.00001 0.00002 0.00179 0.00181 -2.13777 D56 -2.12272 0.00000 0.00005 0.00168 0.00172 -2.12100 D57 -0.00247 0.00001 0.00006 0.00190 0.00196 -0.00051 D58 2.02281 0.00002 0.00006 0.00209 0.00215 2.02496 D59 2.13468 0.00000 0.00009 0.00173 0.00182 2.13649 D60 -2.02825 0.00001 0.00010 0.00195 0.00205 -2.02620 D61 -0.00297 0.00002 0.00011 0.00213 0.00224 -0.00073 D62 1.86825 -0.00002 -0.00004 -0.00224 -0.00228 1.86597 D63 -2.30164 -0.00002 -0.00001 -0.00248 -0.00250 -2.30414 D64 -0.22022 -0.00001 -0.00004 -0.00229 -0.00233 -0.22255 D65 -1.86394 0.00001 -0.00006 -0.00102 -0.00109 -1.86503 D66 0.22505 0.00000 -0.00012 -0.00123 -0.00135 0.22370 D67 2.30636 0.00001 -0.00012 -0.00109 -0.00122 2.30514 D68 -0.00184 0.00000 0.00001 0.00103 0.00104 -0.00080 D69 2.10743 0.00001 -0.00001 0.00126 0.00125 2.10868 D70 -2.10664 0.00000 0.00002 0.00122 0.00124 -2.10540 D71 -2.11190 0.00000 0.00003 0.00127 0.00130 -2.11060 D72 -0.00263 0.00001 0.00001 0.00150 0.00152 -0.00111 D73 2.06649 0.00001 0.00005 0.00146 0.00151 2.06799 D74 2.10215 0.00000 0.00002 0.00134 0.00136 2.10351 D75 -2.07176 0.00001 0.00000 0.00157 0.00157 -2.07019 D76 -0.00264 0.00001 0.00004 0.00152 0.00156 -0.00108 D77 0.37072 0.00000 -0.00003 0.00157 0.00154 0.37226 D78 2.43005 0.00000 -0.00001 0.00160 0.00159 2.43164 D79 -1.74216 0.00005 0.00001 0.00211 0.00212 -1.74004 D80 -0.37272 0.00000 0.00011 -0.00010 0.00001 -0.37271 D81 -2.43215 -0.00002 0.00010 -0.00014 -0.00005 -2.43220 D82 1.73970 0.00001 0.00005 -0.00011 -0.00006 1.73964 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004029 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-3.226989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364122 0.473075 0.094512 2 6 0 -0.869259 0.338108 -0.080079 3 6 0 -1.710954 2.780126 0.096220 4 6 0 -2.799404 1.735802 0.185409 5 1 0 -3.011875 -0.398302 0.138484 6 1 0 -3.842668 2.011998 0.312007 7 6 0 -0.440591 1.125916 -1.343484 8 1 0 0.649873 1.073770 -1.451939 9 6 0 -0.945308 2.591455 -1.237391 10 1 0 -0.121706 3.314298 -1.289224 11 1 0 -2.101449 3.800116 0.157943 12 1 0 -0.548975 -0.704231 -0.167298 13 6 0 -0.678276 2.506649 1.229143 14 1 0 0.155826 3.214777 1.144267 15 1 0 -1.150945 2.688578 2.198980 16 6 0 -0.171888 1.039205 1.122764 17 1 0 0.916291 1.010693 0.983355 18 1 0 -0.388597 0.482565 2.039429 19 8 0 -1.010526 0.627996 -2.550760 20 8 0 -1.752974 2.786213 -2.395204 21 6 0 -2.007548 1.528934 -2.989004 22 1 0 -1.937428 1.631696 -4.078739 23 1 0 -3.006469 1.165058 -2.707737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511063 0.000000 3 C 2.397731 2.589012 0.000000 4 C 1.338735 2.397809 1.511056 0.000000 5 H 1.086654 2.276153 3.434616 2.145168 0.000000 6 H 2.145155 3.434647 2.276135 1.086606 2.555362 7 C 2.488775 1.549384 2.534360 2.876364 3.336311 8 H 3.440423 2.175078 3.298781 3.875140 4.254979 9 C 2.876548 2.534310 1.549299 2.488809 3.886178 10 H 3.875010 3.298269 2.174973 3.440387 4.916791 11 H 3.337997 3.682451 1.093927 2.179286 4.296041 12 H 2.179300 1.093919 3.682442 3.338052 2.500594 13 C 2.874871 2.540296 1.557153 2.486517 3.882520 14 H 3.868987 3.290144 2.184535 3.440954 4.909203 15 H 3.287710 3.286056 2.177978 2.771222 4.151811 16 C 2.486704 1.557143 2.540339 2.875364 3.331780 17 H 3.440957 2.184365 3.289425 3.868965 4.257882 18 H 2.772272 2.178122 3.286864 3.289375 3.357247 19 O 2.975514 2.491638 3.482638 3.451657 3.505813 20 O 3.452940 3.483386 2.491786 2.976229 4.259759 21 C 3.278727 3.342995 3.342463 3.278220 3.808424 22 H 4.352068 4.336317 4.335951 4.351643 4.802115 23 H 2.957033 3.486560 3.485539 2.956166 3.247322 6 7 8 9 10 6 H 0.000000 7 C 3.885862 0.000000 8 H 4.916779 1.097084 0.000000 9 C 3.336330 1.553641 2.212239 0.000000 10 H 4.255055 2.212159 2.375242 1.097046 0.000000 11 H 2.500589 3.487704 4.194575 2.178183 2.499940 12 H 4.296050 2.178210 2.499766 3.487653 4.194026 13 C 3.331545 2.929389 3.317427 2.482395 2.702636 14 H 4.257616 3.302720 3.401218 2.696910 2.451288 15 H 3.356159 3.936440 4.379470 3.443887 3.690315 16 C 3.883076 2.482358 2.702885 2.928821 3.316060 17 H 4.909278 2.696031 2.450636 3.300920 3.398331 18 H 4.153765 3.443937 3.690203 3.936355 4.378342 19 O 4.258161 1.424874 2.040354 2.363126 3.098014 20 O 3.506454 2.363271 3.097723 1.425057 2.040368 21 C 3.807584 2.307708 3.103487 2.307694 3.103736 22 H 4.801378 3.158791 3.729006 3.158908 3.729530 23 H 3.245827 2.906278 3.867066 2.906013 3.866946 11 12 13 14 15 11 H 0.000000 12 H 4.775469 0.000000 13 C 2.201351 3.503786 0.000000 14 H 2.531946 4.192323 1.097441 0.000000 15 H 2.510938 4.180047 1.094120 1.759816 0.000000 16 C 3.503815 2.201369 1.556000 2.200221 2.199369 17 H 4.191533 2.532187 2.200214 2.337132 2.926859 18 H 4.180909 2.510746 2.199408 2.926209 2.339471 19 O 4.311558 2.769251 4.234075 4.658867 5.179357 20 O 2.769114 4.312352 3.790649 4.044137 4.634490 21 C 3.882056 3.882845 4.529420 4.960463 5.384582 22 H 4.762187 4.762744 5.524909 5.845311 6.414461 23 H 3.996838 3.998418 4.766484 5.388822 5.462596 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.094114 1.759813 0.000000 19 O 3.790407 4.043396 4.634413 0.000000 20 O 4.234143 4.657479 5.180182 2.287647 0.000000 21 C 4.529472 4.959541 5.385260 1.413435 1.413562 22 H 5.524836 5.844156 6.414933 2.049703 2.049689 23 H 4.766910 5.388510 5.463939 2.072888 2.072938 21 22 23 21 C 0.000000 22 H 1.096814 0.000000 23 H 1.099709 1.800069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632321 0.669812 1.479664 2 6 0 -0.731877 1.294531 0.107393 3 6 0 -0.731303 -1.294480 0.108214 4 6 0 -0.631754 -0.668923 1.480096 5 1 0 -0.566365 1.278434 2.377464 6 1 0 -0.565315 -1.276927 2.378221 7 6 0 0.440315 0.776828 -0.763549 8 1 0 0.349515 1.187570 -1.776782 9 6 0 0.440299 -0.776813 -0.763390 10 1 0 0.348974 -1.187672 -1.776487 11 1 0 -0.712312 -2.387699 0.142707 12 1 0 -0.713308 2.387770 0.141227 13 6 0 -2.034551 -0.778454 -0.570009 14 1 0 -2.095409 -1.169767 -1.593507 15 1 0 -2.901369 -1.169781 -0.029096 16 6 0 -2.034574 0.777546 -0.571134 17 1 0 -2.094306 1.167364 -1.595271 18 1 0 -2.901962 1.169688 -0.031740 19 8 0 1.726173 1.143841 -0.271475 20 8 0 1.726672 -1.143806 -0.272118 21 6 0 2.345389 0.000075 0.281852 22 1 0 3.405404 0.000295 0.000129 23 1 0 2.245957 -0.000288 1.377058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409567 1.1622191 1.0591383 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9062113276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000686 0.000026 0.000098 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709529 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 -0.000028821 0.000016809 -0.000003970 2 6 0.000001045 -0.000021713 -0.000058608 3 6 -0.000027764 0.000034247 -0.000040525 4 6 0.000038425 -0.000050960 0.000014097 5 1 0.000009222 -0.000016767 -0.000001099 6 1 -0.000032705 0.000025477 0.000010566 7 6 -0.000005075 0.000061360 0.000107289 8 1 -0.000012500 -0.000001515 0.000001962 9 6 0.000022396 -0.000018825 -0.000000656 10 1 -0.000001909 0.000011089 -0.000000817 11 1 0.000000182 -0.000002503 -0.000013081 12 1 -0.000004350 -0.000002799 -0.000006598 13 6 0.000015474 0.000007915 0.000019379 14 1 0.000004147 -0.000003914 0.000000146 15 1 -0.000000339 0.000002861 -0.000000276 16 6 0.000011254 0.000003539 0.000004930 17 1 0.000003546 0.000006850 0.000012547 18 1 -0.000004447 -0.000004636 -0.000000284 19 8 0.000009220 -0.000093036 -0.000107869 20 8 0.000000173 -0.000003084 -0.000020900 21 6 0.000039353 0.000075744 0.000079666 22 1 -0.000005301 -0.000008386 0.000010136 23 1 -0.000031228 -0.000017754 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107869 RMS 0.000031603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074092 RMS 0.000013067 Search for a local minimum. Step number 18 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 10 11 12 13 14 15 16 17 18 DE= -3.28D-07 DEPred=-3.23D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.08D-02 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 0 1 1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00576 0.00760 0.01048 0.01407 Eigenvalues --- 0.02137 0.02513 0.02986 0.03082 0.03693 Eigenvalues --- 0.04208 0.04634 0.04758 0.04831 0.04996 Eigenvalues --- 0.05075 0.05240 0.05685 0.06641 0.07281 Eigenvalues --- 0.07511 0.07610 0.07871 0.07880 0.08221 Eigenvalues --- 0.08667 0.09012 0.09736 0.10042 0.10560 Eigenvalues --- 0.11169 0.12009 0.12363 0.15657 0.15968 Eigenvalues --- 0.17094 0.18868 0.19791 0.24953 0.25749 Eigenvalues --- 0.26775 0.26933 0.27076 0.27862 0.28758 Eigenvalues --- 0.29855 0.29975 0.30546 0.31452 0.31471 Eigenvalues --- 0.31549 0.31575 0.31581 0.31584 0.31611 Eigenvalues --- 0.31677 0.31806 0.33163 0.36758 0.37129 Eigenvalues --- 0.37874 0.44407 0.49220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.73919178D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16196 -0.11422 -0.12043 0.04196 0.03072 Iteration 1 RMS(Cart)= 0.00040378 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00001 0.00003 0.00001 0.00004 2.85554 R2 2.52984 0.00000 0.00003 -0.00008 -0.00005 2.52979 R3 2.05348 0.00001 -0.00002 0.00003 0.00001 2.05349 R4 2.92791 -0.00003 -0.00007 -0.00001 -0.00007 2.92784 R5 2.06721 0.00000 0.00001 0.00001 0.00001 2.06722 R6 2.94257 0.00003 0.00002 0.00005 0.00007 2.94264 R7 2.85548 0.00002 0.00002 0.00007 0.00008 2.85556 R8 2.92775 -0.00001 -0.00005 -0.00002 -0.00007 2.92768 R9 2.06722 0.00000 0.00000 -0.00001 -0.00001 2.06722 R10 2.94259 0.00002 0.00004 0.00007 0.00010 2.94270 R11 2.05339 0.00004 -0.00002 0.00011 0.00009 2.05348 R12 2.07319 -0.00001 -0.00002 -0.00003 -0.00005 2.07314 R13 2.93596 0.00000 -0.00007 0.00001 -0.00006 2.93590 R14 2.69262 0.00007 0.00010 0.00009 0.00018 2.69280 R15 2.07312 0.00001 0.00000 0.00001 0.00001 2.07313 R16 2.69297 -0.00002 -0.00003 0.00003 0.00000 2.69297 R17 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R18 2.06759 0.00000 -0.00001 0.00001 -0.00001 2.06758 R19 2.94041 0.00001 0.00002 0.00002 0.00005 2.94046 R20 2.07387 0.00000 0.00000 0.00001 0.00001 2.07387 R21 2.06758 0.00000 -0.00002 0.00002 0.00001 2.06758 R22 2.67101 0.00001 -0.00001 0.00013 0.00012 2.67113 R23 2.67124 -0.00003 0.00004 -0.00013 -0.00009 2.67115 R24 2.07268 -0.00001 -0.00001 -0.00005 -0.00006 2.07262 R25 2.07815 0.00003 0.00002 0.00004 0.00005 2.07820 A1 1.99737 -0.00001 -0.00002 -0.00003 -0.00005 1.99732 A2 2.12088 -0.00001 -0.00004 -0.00007 -0.00011 2.12077 A3 2.16494 0.00002 0.00007 0.00009 0.00016 2.16510 A4 1.89917 0.00001 0.00006 0.00015 0.00021 1.89938 A5 1.96488 0.00000 0.00001 -0.00002 -0.00001 1.96487 A6 1.88976 0.00000 -0.00005 -0.00013 -0.00018 1.88958 A7 1.91609 0.00000 -0.00007 -0.00001 -0.00008 1.91601 A8 1.85152 -0.00001 0.00001 -0.00005 -0.00004 1.85148 A9 1.93851 0.00000 0.00004 0.00006 0.00010 1.93861 A10 1.89929 0.00000 0.00000 0.00012 0.00012 1.89942 A11 1.96486 0.00000 -0.00002 0.00001 -0.00001 1.96486 A12 1.88955 -0.00001 -0.00003 -0.00004 -0.00007 1.88948 A13 1.91614 0.00000 -0.00007 -0.00003 -0.00010 1.91605 A14 1.85162 0.00000 0.00003 -0.00012 -0.00008 1.85154 A15 1.93846 0.00000 0.00008 0.00005 0.00013 1.93859 A16 1.99727 0.00001 0.00000 0.00006 0.00006 1.99733 A17 2.16499 0.00001 0.00006 0.00005 0.00011 2.16510 A18 2.12093 -0.00002 -0.00006 -0.00011 -0.00017 2.12076 A19 1.90863 0.00000 -0.00005 -0.00007 -0.00012 1.90851 A20 1.91141 0.00001 0.00001 0.00004 0.00005 1.91147 A21 1.98510 -0.00002 -0.00001 0.00013 0.00012 1.98522 A22 1.95464 -0.00001 0.00006 0.00000 0.00005 1.95469 A23 1.87256 0.00000 0.00003 -0.00016 -0.00012 1.87244 A24 1.83128 0.00001 -0.00004 0.00006 0.00003 1.83131 A25 1.91155 0.00000 0.00002 -0.00002 -0.00001 1.91154 A26 1.90863 0.00000 -0.00001 0.00001 -0.00001 1.90862 A27 1.98518 -0.00002 -0.00008 0.00001 -0.00007 1.98511 A28 1.95457 0.00001 0.00003 0.00008 0.00011 1.95467 A29 1.83129 0.00001 0.00006 -0.00005 0.00001 1.83130 A30 1.87240 0.00000 0.00000 -0.00002 -0.00003 1.87238 A31 1.91182 0.00001 -0.00001 -0.00002 -0.00003 1.91180 A32 1.90627 0.00000 0.00003 0.00003 0.00006 1.90633 A33 1.90892 0.00000 -0.00002 -0.00003 -0.00005 1.90887 A34 1.86461 0.00000 -0.00002 0.00000 -0.00002 1.86459 A35 1.93467 0.00000 0.00000 -0.00002 -0.00002 1.93465 A36 1.93693 0.00000 0.00003 0.00003 0.00006 1.93699 A37 1.90888 0.00000 0.00000 0.00002 0.00002 1.90890 A38 1.91160 0.00001 0.00003 0.00011 0.00013 1.91174 A39 1.90648 -0.00001 -0.00002 -0.00006 -0.00008 1.90640 A40 1.93465 -0.00001 0.00001 -0.00004 -0.00003 1.93462 A41 1.93699 0.00001 0.00001 -0.00001 0.00000 1.93700 A42 1.86461 0.00000 -0.00003 -0.00001 -0.00005 1.86457 A43 1.89876 -0.00006 -0.00004 -0.00034 -0.00038 1.89838 A44 1.89844 -0.00001 -0.00003 -0.00010 -0.00013 1.89830 A45 1.88563 0.00005 -0.00001 0.00006 0.00004 1.88567 A46 1.89935 -0.00002 0.00004 -0.00018 -0.00014 1.89921 A47 1.92893 -0.00001 0.00011 -0.00004 0.00007 1.92901 A48 1.89918 -0.00001 -0.00003 0.00003 0.00000 1.89918 A49 1.92885 0.00000 -0.00010 0.00019 0.00009 1.92894 A50 1.92110 -0.00001 -0.00001 -0.00006 -0.00007 1.92104 D1 -0.99709 0.00001 0.00003 -0.00002 0.00001 -0.99708 D2 -3.12524 0.00000 0.00006 -0.00009 -0.00003 -3.12527 D3 1.00797 0.00000 0.00004 -0.00006 -0.00002 1.00795 D4 2.14318 0.00001 0.00047 -0.00006 0.00041 2.14359 D5 0.01503 0.00000 0.00050 -0.00013 0.00037 0.01540 D6 -2.13494 0.00000 0.00048 -0.00010 0.00038 -2.13456 D7 -0.00038 0.00001 0.00004 0.00027 0.00031 -0.00007 D8 3.14026 0.00000 0.00027 0.00006 0.00033 3.14059 D9 -3.14061 0.00001 -0.00041 0.00031 -0.00010 -3.14071 D10 0.00003 0.00000 -0.00019 0.00011 -0.00008 -0.00005 D11 3.09478 0.00000 -0.00007 -0.00028 -0.00035 3.09442 D12 0.94684 0.00000 -0.00011 -0.00026 -0.00038 0.94646 D13 -1.09562 -0.00001 -0.00007 -0.00045 -0.00052 -1.09614 D14 -1.03089 0.00000 -0.00006 -0.00022 -0.00028 -1.03117 D15 3.10436 0.00000 -0.00011 -0.00020 -0.00031 3.10406 D16 1.06191 -0.00001 -0.00006 -0.00039 -0.00045 1.06146 D17 1.06502 0.00000 -0.00004 -0.00019 -0.00023 1.06479 D18 -1.08292 0.00000 -0.00009 -0.00016 -0.00025 -1.08317 D19 -3.12538 -0.00001 -0.00004 -0.00035 -0.00039 -3.12577 D20 -0.95408 -0.00001 -0.00011 -0.00038 -0.00049 -0.95457 D21 -3.07753 0.00000 -0.00014 -0.00041 -0.00055 -3.07807 D22 1.16902 0.00000 -0.00010 -0.00042 -0.00052 1.16850 D23 1.08201 0.00000 -0.00006 -0.00029 -0.00035 1.08166 D24 -1.04143 0.00000 -0.00009 -0.00032 -0.00041 -1.04184 D25 -3.07807 0.00000 -0.00006 -0.00033 -0.00039 -3.07845 D26 -3.11993 -0.00001 -0.00011 -0.00031 -0.00042 -3.12034 D27 1.03981 0.00000 -0.00014 -0.00033 -0.00047 1.03934 D28 -0.99682 0.00000 -0.00011 -0.00034 -0.00045 -0.99727 D29 0.99745 -0.00001 -0.00005 -0.00026 -0.00031 0.99715 D30 -2.14321 -0.00001 -0.00027 -0.00007 -0.00033 -2.14354 D31 3.12575 -0.00001 -0.00014 -0.00021 -0.00035 3.12540 D32 -0.01492 0.00000 -0.00036 -0.00002 -0.00038 -0.01529 D33 -1.00769 -0.00001 -0.00007 -0.00017 -0.00024 -1.00793 D34 2.13483 0.00000 -0.00029 0.00003 -0.00026 2.13457 D35 -0.94615 0.00001 -0.00008 -0.00003 -0.00011 -0.94626 D36 -3.09408 0.00000 -0.00012 -0.00011 -0.00023 -3.09431 D37 1.09645 0.00001 -0.00005 -0.00009 -0.00014 1.09631 D38 -3.10377 0.00000 -0.00002 -0.00009 -0.00011 -3.10388 D39 1.03149 0.00000 -0.00006 -0.00018 -0.00024 1.03125 D40 -1.06116 0.00000 0.00001 -0.00016 -0.00015 -1.06131 D41 1.08348 0.00000 -0.00010 -0.00007 -0.00017 1.08331 D42 -1.06446 0.00000 -0.00014 -0.00016 -0.00029 -1.06475 D43 3.12608 0.00000 -0.00007 -0.00014 -0.00021 3.12588 D44 3.07886 0.00000 -0.00003 -0.00036 -0.00039 3.07847 D45 -1.16768 0.00000 -0.00005 -0.00034 -0.00039 -1.16808 D46 0.95523 0.00000 0.00000 -0.00031 -0.00031 0.95492 D47 1.04267 0.00000 -0.00003 -0.00042 -0.00046 1.04222 D48 3.07931 0.00000 -0.00005 -0.00041 -0.00046 3.07885 D49 -1.08095 0.00000 -0.00001 -0.00037 -0.00038 -1.08134 D50 -1.03868 0.00000 -0.00002 -0.00034 -0.00036 -1.03904 D51 0.99796 0.00000 -0.00004 -0.00033 -0.00037 0.99759 D52 3.12088 0.00000 0.00001 -0.00029 -0.00029 3.12059 D53 -0.00055 0.00000 0.00014 0.00027 0.00041 -0.00014 D54 2.11994 0.00001 0.00015 0.00031 0.00047 2.12040 D55 -2.13777 0.00002 0.00019 0.00030 0.00049 -2.13728 D56 -2.12100 -0.00001 0.00016 0.00033 0.00049 -2.12051 D57 -0.00051 0.00000 0.00018 0.00037 0.00055 0.00004 D58 2.02496 0.00001 0.00022 0.00036 0.00058 2.02554 D59 2.13649 -0.00001 0.00012 0.00048 0.00060 2.13709 D60 -2.02620 0.00000 0.00013 0.00053 0.00066 -2.02555 D61 -0.00073 0.00001 0.00017 0.00051 0.00068 -0.00005 D62 1.86597 0.00001 -0.00024 -0.00073 -0.00097 1.86500 D63 -2.30414 -0.00001 -0.00029 -0.00084 -0.00113 -2.30527 D64 -0.22255 -0.00001 -0.00023 -0.00089 -0.00111 -0.22366 D65 -1.86503 0.00001 -0.00007 0.00014 0.00007 -1.86496 D66 0.22370 0.00000 -0.00006 0.00008 0.00002 0.22373 D67 2.30514 0.00001 0.00000 0.00014 0.00014 2.30528 D68 -0.00080 0.00000 0.00008 0.00047 0.00055 -0.00025 D69 2.10868 0.00001 0.00012 0.00059 0.00071 2.10939 D70 -2.10540 0.00000 0.00010 0.00054 0.00063 -2.10476 D71 -2.11060 0.00000 0.00011 0.00052 0.00063 -2.10997 D72 -0.00111 0.00000 0.00015 0.00064 0.00079 -0.00033 D73 2.06799 0.00000 0.00013 0.00058 0.00071 2.06870 D74 2.10351 0.00000 0.00012 0.00051 0.00063 2.10414 D75 -2.07019 0.00000 0.00016 0.00062 0.00079 -2.06940 D76 -0.00108 0.00000 0.00014 0.00057 0.00071 -0.00037 D77 0.37226 0.00002 0.00020 0.00101 0.00121 0.37346 D78 2.43164 0.00001 0.00017 0.00098 0.00115 2.43279 D79 -1.74004 -0.00002 0.00026 0.00076 0.00102 -1.73902 D80 -0.37271 -0.00002 -0.00008 -0.00070 -0.00077 -0.37348 D81 -2.43220 -0.00001 -0.00010 -0.00053 -0.00063 -2.43283 D82 1.73964 0.00000 -0.00001 -0.00059 -0.00060 1.73905 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001770 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-9.577774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5494 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5571 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5572 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5536 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4249 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.097 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4251 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4134 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4136 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4407 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5175 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0417 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8144 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5796 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2753 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7837 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.084 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0683 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8214 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5785 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2633 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.787 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.09 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0657 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4353 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0445 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5201 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3564 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.516 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7377 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9926 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2898 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9247 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5236 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3563 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7427 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9885 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.925 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2808 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5394 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.221 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3731 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8344 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8482 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.978 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3709 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5268 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2331 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8475 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9815 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8344 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7907 -DE/DX = -0.0001 ! ! A44 A(9,20,21) 108.7724 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0385 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.825 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5197 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8152 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5148 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0711 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1292 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0632 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7527 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.795 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.861 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3232 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0216 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9237 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9437 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.3176 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2499 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.7742 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0654 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8668 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8427 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.021 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0467 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0708 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6648 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3293 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.98 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9948 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6697 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3604 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7586 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5769 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1138 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.15 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.7969 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0922 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8547 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7362 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3169 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2105 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2779 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8222 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8327 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0998 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0786 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -60.9888 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.1114 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.4056 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9034 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7308 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7407 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.4316 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9341 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.512 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1789 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.8132 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0316 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4635 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4854 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.5243 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0293 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0219 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.412 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.093 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0418 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.9122 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.0172 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.7509 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8581 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8173 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.0747 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.046 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8187 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.6303 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9284 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0637 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.4873 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5224 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.6129 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0619 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.3288 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.3229 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.6969 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.3545 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.3548 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.6743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364122 0.473075 0.094512 2 6 0 -0.869259 0.338108 -0.080079 3 6 0 -1.710954 2.780126 0.096220 4 6 0 -2.799404 1.735802 0.185409 5 1 0 -3.011875 -0.398302 0.138484 6 1 0 -3.842668 2.011998 0.312007 7 6 0 -0.440591 1.125916 -1.343484 8 1 0 0.649873 1.073770 -1.451939 9 6 0 -0.945308 2.591455 -1.237391 10 1 0 -0.121706 3.314298 -1.289224 11 1 0 -2.101449 3.800116 0.157943 12 1 0 -0.548975 -0.704231 -0.167298 13 6 0 -0.678276 2.506649 1.229143 14 1 0 0.155826 3.214777 1.144267 15 1 0 -1.150945 2.688578 2.198980 16 6 0 -0.171888 1.039205 1.122764 17 1 0 0.916291 1.010693 0.983355 18 1 0 -0.388597 0.482565 2.039429 19 8 0 -1.010526 0.627996 -2.550760 20 8 0 -1.752974 2.786213 -2.395204 21 6 0 -2.007548 1.528934 -2.989004 22 1 0 -1.937428 1.631696 -4.078739 23 1 0 -3.006469 1.165058 -2.707737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511063 0.000000 3 C 2.397731 2.589012 0.000000 4 C 1.338735 2.397809 1.511056 0.000000 5 H 1.086654 2.276153 3.434616 2.145168 0.000000 6 H 2.145155 3.434647 2.276135 1.086606 2.555362 7 C 2.488775 1.549384 2.534360 2.876364 3.336311 8 H 3.440423 2.175078 3.298781 3.875140 4.254979 9 C 2.876548 2.534310 1.549299 2.488809 3.886178 10 H 3.875010 3.298269 2.174973 3.440387 4.916791 11 H 3.337997 3.682451 1.093927 2.179286 4.296041 12 H 2.179300 1.093919 3.682442 3.338052 2.500594 13 C 2.874871 2.540296 1.557153 2.486517 3.882520 14 H 3.868987 3.290144 2.184535 3.440954 4.909203 15 H 3.287710 3.286056 2.177978 2.771222 4.151811 16 C 2.486704 1.557143 2.540339 2.875364 3.331780 17 H 3.440957 2.184365 3.289425 3.868965 4.257882 18 H 2.772272 2.178122 3.286864 3.289375 3.357247 19 O 2.975514 2.491638 3.482638 3.451657 3.505813 20 O 3.452940 3.483386 2.491786 2.976229 4.259759 21 C 3.278727 3.342995 3.342463 3.278220 3.808424 22 H 4.352068 4.336317 4.335951 4.351643 4.802115 23 H 2.957033 3.486560 3.485539 2.956166 3.247322 6 7 8 9 10 6 H 0.000000 7 C 3.885862 0.000000 8 H 4.916779 1.097084 0.000000 9 C 3.336330 1.553641 2.212239 0.000000 10 H 4.255055 2.212159 2.375242 1.097046 0.000000 11 H 2.500589 3.487704 4.194575 2.178183 2.499940 12 H 4.296050 2.178210 2.499766 3.487653 4.194026 13 C 3.331545 2.929389 3.317427 2.482395 2.702636 14 H 4.257616 3.302720 3.401218 2.696910 2.451288 15 H 3.356159 3.936440 4.379470 3.443887 3.690315 16 C 3.883076 2.482358 2.702885 2.928821 3.316060 17 H 4.909278 2.696031 2.450636 3.300920 3.398331 18 H 4.153765 3.443937 3.690203 3.936355 4.378342 19 O 4.258161 1.424874 2.040354 2.363126 3.098014 20 O 3.506454 2.363271 3.097723 1.425057 2.040368 21 C 3.807584 2.307708 3.103487 2.307694 3.103736 22 H 4.801378 3.158791 3.729006 3.158908 3.729530 23 H 3.245827 2.906278 3.867066 2.906013 3.866946 11 12 13 14 15 11 H 0.000000 12 H 4.775469 0.000000 13 C 2.201351 3.503786 0.000000 14 H 2.531946 4.192323 1.097441 0.000000 15 H 2.510938 4.180047 1.094120 1.759816 0.000000 16 C 3.503815 2.201369 1.556000 2.200221 2.199369 17 H 4.191533 2.532187 2.200214 2.337132 2.926859 18 H 4.180909 2.510746 2.199408 2.926209 2.339471 19 O 4.311558 2.769251 4.234075 4.658867 5.179357 20 O 2.769114 4.312352 3.790649 4.044137 4.634490 21 C 3.882056 3.882845 4.529420 4.960463 5.384582 22 H 4.762187 4.762744 5.524909 5.845311 6.414461 23 H 3.996838 3.998418 4.766484 5.388822 5.462596 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.094114 1.759813 0.000000 19 O 3.790407 4.043396 4.634413 0.000000 20 O 4.234143 4.657479 5.180182 2.287647 0.000000 21 C 4.529472 4.959541 5.385260 1.413435 1.413562 22 H 5.524836 5.844156 6.414933 2.049703 2.049689 23 H 4.766910 5.388510 5.463939 2.072888 2.072938 21 22 23 21 C 0.000000 22 H 1.096814 0.000000 23 H 1.099709 1.800069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632321 0.669812 1.479664 2 6 0 -0.731877 1.294531 0.107393 3 6 0 -0.731303 -1.294480 0.108214 4 6 0 -0.631754 -0.668923 1.480096 5 1 0 -0.566365 1.278434 2.377464 6 1 0 -0.565315 -1.276927 2.378221 7 6 0 0.440315 0.776828 -0.763549 8 1 0 0.349515 1.187570 -1.776782 9 6 0 0.440299 -0.776813 -0.763390 10 1 0 0.348974 -1.187672 -1.776487 11 1 0 -0.712312 -2.387699 0.142707 12 1 0 -0.713308 2.387770 0.141227 13 6 0 -2.034551 -0.778454 -0.570009 14 1 0 -2.095409 -1.169767 -1.593507 15 1 0 -2.901369 -1.169781 -0.029096 16 6 0 -2.034574 0.777546 -0.571134 17 1 0 -2.094306 1.167364 -1.595271 18 1 0 -2.901962 1.169688 -0.031740 19 8 0 1.726173 1.143841 -0.271475 20 8 0 1.726672 -1.143806 -0.272118 21 6 0 2.345389 0.000075 0.281852 22 1 0 3.405404 0.000295 0.000129 23 1 0 2.245957 -0.000288 1.377058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409567 1.1622191 1.0591383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27036 -10.23774 -10.23755 Alpha occ. eigenvalues -- -10.19231 -10.19228 -10.18887 -10.18869 -10.18216 Alpha occ. eigenvalues -- -10.18131 -1.07901 -0.98864 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75088 -0.74212 -0.63941 -0.61387 -0.59424 Alpha occ. eigenvalues -- -0.59282 -0.52868 -0.49916 -0.49706 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43820 -0.42549 -0.41011 -0.40006 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37715 -0.34871 -0.34491 Alpha occ. eigenvalues -- -0.32557 -0.30905 -0.30232 -0.26185 -0.25764 Alpha occ. eigenvalues -- -0.23221 Alpha virt. eigenvalues -- 0.01750 0.07618 0.09740 0.11678 0.12677 Alpha virt. eigenvalues -- 0.13936 0.14531 0.14549 0.16196 0.16359 Alpha virt. eigenvalues -- 0.16522 0.18410 0.18547 0.19515 0.20684 Alpha virt. eigenvalues -- 0.21163 0.22472 0.22840 0.23833 0.23985 Alpha virt. eigenvalues -- 0.25685 0.28442 0.31693 0.34496 0.41231 Alpha virt. eigenvalues -- 0.41462 0.48267 0.50694 0.52715 0.53558 Alpha virt. eigenvalues -- 0.54082 0.55997 0.56467 0.58144 0.59632 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63713 0.63901 0.65523 Alpha virt. eigenvalues -- 0.68627 0.68658 0.70830 0.73026 0.75256 Alpha virt. eigenvalues -- 0.79423 0.80295 0.81774 0.82567 0.83887 Alpha virt. eigenvalues -- 0.84191 0.85422 0.85598 0.85731 0.87662 Alpha virt. eigenvalues -- 0.88855 0.88954 0.89935 0.91905 0.93151 Alpha virt. eigenvalues -- 0.94834 0.96238 0.96380 0.97719 1.00875 Alpha virt. eigenvalues -- 1.06997 1.10728 1.10843 1.14717 1.17866 Alpha virt. eigenvalues -- 1.19559 1.21591 1.27203 1.28475 1.30099 Alpha virt. eigenvalues -- 1.38513 1.39305 1.48002 1.49593 1.50331 Alpha virt. eigenvalues -- 1.56642 1.61874 1.63608 1.68144 1.70707 Alpha virt. eigenvalues -- 1.70770 1.71259 1.74654 1.74991 1.76170 Alpha virt. eigenvalues -- 1.79894 1.83447 1.85154 1.86528 1.87813 Alpha virt. eigenvalues -- 1.92843 1.95752 1.95939 1.99940 2.01311 Alpha virt. eigenvalues -- 2.02663 2.04293 2.04560 2.05994 2.11051 Alpha virt. eigenvalues -- 2.11803 2.13729 2.21863 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25112 2.28191 2.28518 2.31057 2.36421 Alpha virt. eigenvalues -- 2.41750 2.42064 2.44682 2.45415 2.48378 Alpha virt. eigenvalues -- 2.49447 2.54682 2.58994 2.63038 2.66727 Alpha virt. eigenvalues -- 2.67467 2.69688 2.69989 2.70297 2.74318 Alpha virt. eigenvalues -- 2.82009 2.84355 2.87862 2.88845 2.93706 Alpha virt. eigenvalues -- 2.97031 3.14600 4.02890 4.18232 4.20372 Alpha virt. eigenvalues -- 4.27531 4.29369 4.41823 4.42218 4.56469 Alpha virt. eigenvalues -- 4.57012 4.72376 4.98121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941647 0.360468 -0.045499 0.664765 0.367824 -0.047100 2 C 0.360468 5.082362 0.008047 -0.045478 -0.042699 0.005447 3 C -0.045499 0.008047 5.082350 0.360495 0.005447 -0.042704 4 C 0.664765 -0.045478 0.360495 4.941663 -0.047097 0.367834 5 H 0.367824 -0.042699 0.005447 -0.047097 0.592215 -0.006760 6 H -0.047100 0.005447 -0.042704 0.367834 -0.006760 0.592203 7 C -0.026725 0.343309 -0.048088 -0.028421 0.002305 0.000063 8 H 0.005965 -0.064696 0.002839 0.000873 -0.000174 0.000019 9 C -0.028449 -0.048096 0.343237 -0.026710 0.000063 0.002308 10 H 0.000874 0.002833 -0.064694 0.005962 0.000019 -0.000174 11 H 0.006233 0.000149 0.369226 -0.036690 -0.000137 -0.005660 12 H -0.036684 0.369220 0.000148 0.006232 -0.005660 -0.000137 13 C -0.030749 -0.043945 0.327596 -0.029871 -0.000116 0.003026 14 H 0.000968 0.001138 -0.036314 0.005207 0.000018 -0.000170 15 H 0.002204 0.001512 -0.025587 -0.004545 -0.000009 0.000506 16 C -0.029849 0.327599 -0.043925 -0.030757 0.003027 -0.000116 17 H 0.005206 -0.036354 0.001125 0.000967 -0.000170 0.000018 18 H -0.004544 -0.025556 0.001524 0.002196 0.000504 -0.000009 19 O 0.005355 -0.049893 0.000016 -0.000940 0.000132 -0.000027 20 O -0.000937 0.000030 -0.049859 0.005339 -0.000027 0.000133 21 C 0.001190 0.000427 0.000415 0.001196 -0.000081 -0.000082 22 H 0.000367 -0.000444 -0.000444 0.000366 -0.000003 -0.000003 23 H 0.001412 0.002637 0.002639 0.001428 0.000310 0.000312 7 8 9 10 11 12 1 C -0.026725 0.005965 -0.028449 0.000874 0.006233 -0.036684 2 C 0.343309 -0.064696 -0.048096 0.002833 0.000149 0.369220 3 C -0.048088 0.002839 0.343237 -0.064694 0.369226 0.000148 4 C -0.028421 0.000873 -0.026710 0.005962 -0.036690 0.006232 5 H 0.002305 -0.000174 0.000063 0.000019 -0.000137 -0.005660 6 H 0.000063 0.000019 0.002308 -0.000174 -0.005660 -0.000137 7 C 4.892458 0.365704 0.331146 -0.034827 0.005480 -0.037261 8 H 0.365704 0.627421 -0.034843 -0.005566 -0.000193 -0.003934 9 C 0.331146 -0.034843 4.892597 0.365705 -0.037266 0.005481 10 H -0.034827 -0.005566 0.365705 0.627376 -0.003931 -0.000193 11 H 0.005480 -0.000193 -0.037266 -0.003931 0.606836 0.000001 12 H -0.037261 -0.003934 0.005481 -0.000193 0.000001 0.606849 13 C -0.016251 0.000493 -0.033787 0.000170 -0.036578 0.005290 14 H 0.001434 -0.000440 -0.005203 0.006530 -0.001864 -0.000157 15 H 0.000220 0.000020 0.003786 -0.000230 -0.002560 -0.000133 16 C -0.033803 0.000164 -0.016257 0.000492 0.005290 -0.036581 17 H -0.005209 0.006543 0.001438 -0.000443 -0.000157 -0.001856 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002566 19 O 0.246272 -0.041657 -0.036331 0.002297 -0.000065 0.000429 20 O -0.036329 0.002292 0.246258 -0.041644 0.000430 -0.000065 21 C -0.059586 0.006302 -0.059555 0.006306 -0.000365 -0.000364 22 H 0.003229 0.000264 0.003239 0.000262 -0.000004 -0.000004 23 H 0.001272 -0.000527 0.001250 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030749 0.000968 0.002204 -0.029849 0.005206 -0.004544 2 C -0.043945 0.001138 0.001512 0.327599 -0.036354 -0.025556 3 C 0.327596 -0.036314 -0.025587 -0.043925 0.001125 0.001524 4 C -0.029871 0.005207 -0.004545 -0.030757 0.000967 0.002196 5 H -0.000116 0.000018 -0.000009 0.003027 -0.000170 0.000504 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016251 0.001434 0.000220 -0.033803 -0.005209 0.003783 8 H 0.000493 -0.000440 0.000020 0.000164 0.006543 -0.000230 9 C -0.033787 -0.005203 0.003786 -0.016257 0.001438 0.000220 10 H 0.000170 0.006530 -0.000230 0.000492 -0.000443 0.000020 11 H -0.036578 -0.001864 -0.002560 0.005290 -0.000157 -0.000133 12 H 0.005290 -0.000157 -0.000133 -0.036581 -0.001856 -0.002566 13 C 5.111624 0.360614 0.367226 0.351534 -0.032465 -0.030267 14 H 0.360614 0.605974 -0.036778 -0.032470 -0.008684 0.004276 15 H 0.367226 -0.036778 0.583391 -0.030268 0.004280 -0.009861 16 C 0.351534 -0.032470 -0.030268 5.111605 0.360627 0.367237 17 H -0.032465 -0.008684 0.004280 0.360627 0.606002 -0.036785 18 H -0.030267 0.004276 -0.009861 0.367237 -0.036785 0.583364 19 O 0.000216 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005355 -0.000937 0.001190 0.000367 0.001412 2 C -0.049893 0.000030 0.000427 -0.000444 0.002637 3 C 0.000016 -0.049859 0.000415 -0.000444 0.002639 4 C -0.000940 0.005339 0.001196 0.000366 0.001428 5 H 0.000132 -0.000027 -0.000081 -0.000003 0.000310 6 H -0.000027 0.000133 -0.000082 -0.000003 0.000312 7 C 0.246272 -0.036329 -0.059586 0.003229 0.001272 8 H -0.041657 0.002292 0.006302 0.000264 -0.000527 9 C -0.036331 0.246258 -0.059555 0.003239 0.001250 10 H 0.002297 -0.041644 0.006306 0.000262 -0.000527 11 H -0.000065 0.000430 -0.000365 -0.000004 0.000090 12 H 0.000429 -0.000065 -0.000364 -0.000004 0.000090 13 C 0.000216 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247629 -0.048632 0.264857 -0.034117 -0.049617 20 O -0.048632 8.247705 0.264796 -0.034114 -0.049597 21 C 0.264857 0.264796 4.639295 0.364966 0.358847 22 H -0.034117 -0.034114 0.364966 0.627599 -0.069934 23 H -0.049617 -0.049597 0.358847 -0.069934 0.673636 Mulliken charges: 1 1 C -0.113941 2 C -0.148016 3 C -0.147990 4 C -0.114014 5 H 0.131067 6 H 0.131071 7 C 0.129825 8 H 0.133364 9 C 0.129770 10 H 0.133383 11 H 0.131867 12 H 0.131856 13 C -0.276452 14 H 0.135864 15 H 0.146881 16 C -0.276456 17 H 0.135859 18 H 0.146883 19 O -0.508747 20 O -0.508815 21 C 0.211542 22 H 0.138745 23 H 0.126453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017126 2 C -0.016160 3 C -0.016123 4 C 0.017057 7 C 0.263189 9 C 0.263153 13 C 0.006293 16 C 0.006286 19 O -0.508747 20 O -0.508815 21 C 0.476740 Electronic spatial extent (au): = 1343.1594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6732 Y= 0.0002 Z= 0.0857 Tot= 1.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8729 YY= -66.7247 ZZ= -62.1824 XY= 0.0011 XZ= 1.9437 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9462 YY= -1.7980 ZZ= 2.7443 XY= 0.0011 XZ= 1.9437 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3876 YYY= 0.0022 ZZZ= -1.2768 XYY= -6.8168 XXY= 0.0080 XXZ= 3.2701 XZZ= 5.0525 YZZ= -0.0011 YYZ= 1.6161 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.8403 YYYY= -445.5936 ZZZZ= -349.6100 XXXY= 0.0069 XXXZ= 5.3766 YYYX= -0.0057 YYYZ= 0.0033 ZZZX= -2.3018 ZZZY= 0.0013 XXYY= -250.0750 XXZZ= -222.8320 YYZZ= -128.5631 XXYZ= -0.0059 YYXZ= -0.8254 ZZXY= 0.0037 N-N= 6.749062113276D+02 E-N=-2.515053422842D+03 KE= 4.960203423834D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C9H12O2|YZ20215|22 -Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.364121719,0.4730751543,0.094 5116126|C,-0.8692591889,0.3381081216,-0.0800787363|C,-1.710953889,2.78 01259765,0.0962200546|C,-2.79940386,1.735802014,0.1854085159|H,-3.0118 750632,-0.3983020452,0.1384842542|H,-3.8426682381,2.0119983095,0.31200 73695|C,-0.4405908777,1.1259163867,-1.3434836851|H,0.6498734767,1.0737 704889,-1.4519394846|C,-0.9453084117,2.5914552834,-1.237390723|H,-0.12 17055731,3.3142983585,-1.2892243225|H,-2.1014493934,3.8001163576,0.157 942887|H,-0.5489753006,-0.7042307582,-0.1672979333|C,-0.6782763135,2.5 066491193,1.2291425014|H,0.1558264308,3.2147774759,1.1442674787|H,-1.1 509446212,2.6885783173,2.19897968|C,-0.1718883175,1.0392052995,1.12276 44154|H,0.9162909751,1.0106929656,0.9833552423|H,-0.3885969717,0.48256 46997,2.0394288432|O,-1.0105255772,0.6279963923,-2.5507601278|O,-1.752 9744713,2.786213337,-2.395203815|C,-2.0075477333,1.5289342206,-2.98900 40019|H,-1.937427874,1.631696168,-4.0787394484|H,-3.0064689481,1.16505 77974,-2.707736857||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857095 |RMSD=1.750e-009|RMSF=3.160e-005|Dipole=0.0876376,-0.0171625,0.6530839 |Quadrupole=2.080131,-0.9746661,-1.1054649,1.1125816,0.8626958,0.28138 15|PG=C01 [X(C9H12O2)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 21 minutes 46.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:39:25 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.364121719,0.4730751543,0.0945116126 C,0,-0.8692591889,0.3381081216,-0.0800787363 C,0,-1.710953889,2.7801259765,0.0962200546 C,0,-2.79940386,1.735802014,0.1854085159 H,0,-3.0118750632,-0.3983020452,0.1384842542 H,0,-3.8426682381,2.0119983095,0.3120073695 C,0,-0.4405908777,1.1259163867,-1.3434836851 H,0,0.6498734767,1.0737704889,-1.4519394846 C,0,-0.9453084117,2.5914552834,-1.237390723 H,0,-0.1217055731,3.3142983585,-1.2892243225 H,0,-2.1014493934,3.8001163576,0.157942887 H,0,-0.5489753006,-0.7042307582,-0.1672979333 C,0,-0.6782763135,2.5066491193,1.2291425014 H,0,0.1558264308,3.2147774759,1.1442674787 H,0,-1.1509446212,2.6885783173,2.19897968 C,0,-0.1718883175,1.0392052995,1.1227644154 H,0,0.9162909751,1.0106929656,0.9833552423 H,0,-0.3885969717,0.4825646997,2.0394288432 O,0,-1.0105255772,0.6279963923,-2.5507601278 O,0,-1.7529744713,2.786213337,-2.395203815 C,0,-2.0075477333,1.5289342206,-2.9890040019 H,0,-1.937427874,1.631696168,-4.0787394484 H,0,-3.0064689481,1.1650577974,-2.707736857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5494 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5571 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5572 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5536 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4249 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4251 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4134 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4136 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4407 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5175 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0417 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8144 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5796 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2753 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7837 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.084 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0683 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8214 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5785 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2633 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.787 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.09 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0657 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4353 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0445 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5201 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3564 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.516 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7377 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9926 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2898 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9247 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5236 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3563 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7427 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9885 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.925 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2808 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5394 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.221 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3731 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8344 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8482 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.978 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3709 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5268 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2331 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8475 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9815 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8344 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7907 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7724 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0385 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.825 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5197 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8152 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5148 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0711 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1292 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0632 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7527 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.795 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.861 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3232 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0216 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9237 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9437 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0017 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.3176 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2499 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.7742 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0654 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8668 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8427 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.021 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0467 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0708 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.6648 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3293 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.98 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9948 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.6697 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3604 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7586 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5769 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1138 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.15 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.7969 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0922 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8547 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7362 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3169 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2105 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2779 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8222 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8327 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0998 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0786 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -60.9888 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.1114 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.4056 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9034 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7308 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7407 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.4316 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9341 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.512 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1789 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.8132 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0316 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4635 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4854 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.5243 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0293 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0219 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.412 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.093 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0418 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.9122 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.0172 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.7509 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8581 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8173 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.0747 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.046 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8187 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.6303 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.9284 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0637 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.4873 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5224 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.6129 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0619 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.3288 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.3229 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.6969 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.3545 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.3548 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.6743 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 -2.364122 0.473075 0.094512 2 6 0 -0.869259 0.338108 -0.080079 3 6 0 -1.710954 2.780126 0.096220 4 6 0 -2.799404 1.735802 0.185409 5 1 0 -3.011875 -0.398302 0.138484 6 1 0 -3.842668 2.011998 0.312007 7 6 0 -0.440591 1.125916 -1.343484 8 1 0 0.649873 1.073770 -1.451939 9 6 0 -0.945308 2.591455 -1.237391 10 1 0 -0.121706 3.314298 -1.289224 11 1 0 -2.101449 3.800116 0.157943 12 1 0 -0.548975 -0.704231 -0.167298 13 6 0 -0.678276 2.506649 1.229143 14 1 0 0.155826 3.214777 1.144267 15 1 0 -1.150945 2.688578 2.198980 16 6 0 -0.171888 1.039205 1.122764 17 1 0 0.916291 1.010693 0.983355 18 1 0 -0.388597 0.482565 2.039429 19 8 0 -1.010526 0.627996 -2.550760 20 8 0 -1.752974 2.786213 -2.395204 21 6 0 -2.007548 1.528934 -2.989004 22 1 0 -1.937428 1.631696 -4.078739 23 1 0 -3.006469 1.165058 -2.707737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511063 0.000000 3 C 2.397731 2.589012 0.000000 4 C 1.338735 2.397809 1.511056 0.000000 5 H 1.086654 2.276153 3.434616 2.145168 0.000000 6 H 2.145155 3.434647 2.276135 1.086606 2.555362 7 C 2.488775 1.549384 2.534360 2.876364 3.336311 8 H 3.440423 2.175078 3.298781 3.875140 4.254979 9 C 2.876548 2.534310 1.549299 2.488809 3.886178 10 H 3.875010 3.298269 2.174973 3.440387 4.916791 11 H 3.337997 3.682451 1.093927 2.179286 4.296041 12 H 2.179300 1.093919 3.682442 3.338052 2.500594 13 C 2.874871 2.540296 1.557153 2.486517 3.882520 14 H 3.868987 3.290144 2.184535 3.440954 4.909203 15 H 3.287710 3.286056 2.177978 2.771222 4.151811 16 C 2.486704 1.557143 2.540339 2.875364 3.331780 17 H 3.440957 2.184365 3.289425 3.868965 4.257882 18 H 2.772272 2.178122 3.286864 3.289375 3.357247 19 O 2.975514 2.491638 3.482638 3.451657 3.505813 20 O 3.452940 3.483386 2.491786 2.976229 4.259759 21 C 3.278727 3.342995 3.342463 3.278220 3.808424 22 H 4.352068 4.336317 4.335951 4.351643 4.802115 23 H 2.957033 3.486560 3.485539 2.956166 3.247322 6 7 8 9 10 6 H 0.000000 7 C 3.885862 0.000000 8 H 4.916779 1.097084 0.000000 9 C 3.336330 1.553641 2.212239 0.000000 10 H 4.255055 2.212159 2.375242 1.097046 0.000000 11 H 2.500589 3.487704 4.194575 2.178183 2.499940 12 H 4.296050 2.178210 2.499766 3.487653 4.194026 13 C 3.331545 2.929389 3.317427 2.482395 2.702636 14 H 4.257616 3.302720 3.401218 2.696910 2.451288 15 H 3.356159 3.936440 4.379470 3.443887 3.690315 16 C 3.883076 2.482358 2.702885 2.928821 3.316060 17 H 4.909278 2.696031 2.450636 3.300920 3.398331 18 H 4.153765 3.443937 3.690203 3.936355 4.378342 19 O 4.258161 1.424874 2.040354 2.363126 3.098014 20 O 3.506454 2.363271 3.097723 1.425057 2.040368 21 C 3.807584 2.307708 3.103487 2.307694 3.103736 22 H 4.801378 3.158791 3.729006 3.158908 3.729530 23 H 3.245827 2.906278 3.867066 2.906013 3.866946 11 12 13 14 15 11 H 0.000000 12 H 4.775469 0.000000 13 C 2.201351 3.503786 0.000000 14 H 2.531946 4.192323 1.097441 0.000000 15 H 2.510938 4.180047 1.094120 1.759816 0.000000 16 C 3.503815 2.201369 1.556000 2.200221 2.199369 17 H 4.191533 2.532187 2.200214 2.337132 2.926859 18 H 4.180909 2.510746 2.199408 2.926209 2.339471 19 O 4.311558 2.769251 4.234075 4.658867 5.179357 20 O 2.769114 4.312352 3.790649 4.044137 4.634490 21 C 3.882056 3.882845 4.529420 4.960463 5.384582 22 H 4.762187 4.762744 5.524909 5.845311 6.414461 23 H 3.996838 3.998418 4.766484 5.388822 5.462596 16 17 18 19 20 16 C 0.000000 17 H 1.097443 0.000000 18 H 1.094114 1.759813 0.000000 19 O 3.790407 4.043396 4.634413 0.000000 20 O 4.234143 4.657479 5.180182 2.287647 0.000000 21 C 4.529472 4.959541 5.385260 1.413435 1.413562 22 H 5.524836 5.844156 6.414933 2.049703 2.049689 23 H 4.766910 5.388510 5.463939 2.072888 2.072938 21 22 23 21 C 0.000000 22 H 1.096814 0.000000 23 H 1.099709 1.800069 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632321 0.669812 1.479664 2 6 0 -0.731877 1.294531 0.107393 3 6 0 -0.731303 -1.294480 0.108214 4 6 0 -0.631754 -0.668923 1.480096 5 1 0 -0.566365 1.278434 2.377464 6 1 0 -0.565315 -1.276927 2.378221 7 6 0 0.440315 0.776828 -0.763549 8 1 0 0.349515 1.187570 -1.776782 9 6 0 0.440299 -0.776813 -0.763390 10 1 0 0.348974 -1.187672 -1.776487 11 1 0 -0.712312 -2.387699 0.142707 12 1 0 -0.713308 2.387770 0.141227 13 6 0 -2.034551 -0.778454 -0.570009 14 1 0 -2.095409 -1.169767 -1.593507 15 1 0 -2.901369 -1.169781 -0.029096 16 6 0 -2.034574 0.777546 -0.571134 17 1 0 -2.094306 1.167364 -1.595271 18 1 0 -2.901962 1.169688 -0.031740 19 8 0 1.726173 1.143841 -0.271475 20 8 0 1.726672 -1.143806 -0.272118 21 6 0 2.345389 0.000075 0.281852 22 1 0 3.405404 0.000295 0.000129 23 1 0 2.245957 -0.000288 1.377058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409567 1.1622191 1.0591383 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9062113276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\product\endo\endo_B3LYP_min.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=164758057. 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) = -500.585709529 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.79D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.32D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.49D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.76D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.39D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27036 -10.23774 -10.23755 Alpha occ. eigenvalues -- -10.19231 -10.19228 -10.18887 -10.18869 -10.18216 Alpha occ. eigenvalues -- -10.18131 -1.07901 -0.98864 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75088 -0.74212 -0.63941 -0.61387 -0.59424 Alpha occ. eigenvalues -- -0.59282 -0.52868 -0.49916 -0.49706 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43820 -0.42549 -0.41011 -0.40006 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37715 -0.34871 -0.34491 Alpha occ. eigenvalues -- -0.32557 -0.30905 -0.30232 -0.26185 -0.25764 Alpha occ. eigenvalues -- -0.23221 Alpha virt. eigenvalues -- 0.01750 0.07618 0.09740 0.11678 0.12677 Alpha virt. eigenvalues -- 0.13936 0.14531 0.14549 0.16196 0.16359 Alpha virt. eigenvalues -- 0.16522 0.18410 0.18547 0.19515 0.20684 Alpha virt. eigenvalues -- 0.21163 0.22472 0.22840 0.23833 0.23985 Alpha virt. eigenvalues -- 0.25685 0.28442 0.31693 0.34496 0.41231 Alpha virt. eigenvalues -- 0.41462 0.48267 0.50694 0.52715 0.53558 Alpha virt. eigenvalues -- 0.54082 0.55997 0.56467 0.58144 0.59632 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63713 0.63901 0.65523 Alpha virt. eigenvalues -- 0.68627 0.68658 0.70830 0.73026 0.75256 Alpha virt. eigenvalues -- 0.79423 0.80295 0.81774 0.82567 0.83887 Alpha virt. eigenvalues -- 0.84191 0.85422 0.85598 0.85731 0.87662 Alpha virt. eigenvalues -- 0.88855 0.88954 0.89935 0.91905 0.93151 Alpha virt. eigenvalues -- 0.94834 0.96238 0.96380 0.97719 1.00875 Alpha virt. eigenvalues -- 1.06997 1.10728 1.10843 1.14717 1.17866 Alpha virt. eigenvalues -- 1.19559 1.21591 1.27203 1.28475 1.30099 Alpha virt. eigenvalues -- 1.38513 1.39305 1.48002 1.49593 1.50331 Alpha virt. eigenvalues -- 1.56642 1.61874 1.63608 1.68144 1.70707 Alpha virt. eigenvalues -- 1.70770 1.71259 1.74654 1.74991 1.76170 Alpha virt. eigenvalues -- 1.79894 1.83447 1.85154 1.86528 1.87813 Alpha virt. eigenvalues -- 1.92843 1.95752 1.95939 1.99940 2.01311 Alpha virt. eigenvalues -- 2.02663 2.04293 2.04560 2.05994 2.11051 Alpha virt. eigenvalues -- 2.11803 2.13729 2.21863 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25112 2.28191 2.28518 2.31057 2.36421 Alpha virt. eigenvalues -- 2.41750 2.42064 2.44682 2.45415 2.48378 Alpha virt. eigenvalues -- 2.49447 2.54682 2.58994 2.63038 2.66727 Alpha virt. eigenvalues -- 2.67467 2.69688 2.69989 2.70297 2.74318 Alpha virt. eigenvalues -- 2.82009 2.84355 2.87862 2.88845 2.93706 Alpha virt. eigenvalues -- 2.97031 3.14600 4.02890 4.18232 4.20372 Alpha virt. eigenvalues -- 4.27531 4.29369 4.41823 4.42218 4.56469 Alpha virt. eigenvalues -- 4.57012 4.72376 4.98121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941647 0.360468 -0.045499 0.664765 0.367824 -0.047100 2 C 0.360468 5.082362 0.008047 -0.045478 -0.042699 0.005447 3 C -0.045499 0.008047 5.082350 0.360495 0.005447 -0.042704 4 C 0.664765 -0.045478 0.360495 4.941663 -0.047097 0.367834 5 H 0.367824 -0.042699 0.005447 -0.047097 0.592215 -0.006760 6 H -0.047100 0.005447 -0.042704 0.367834 -0.006760 0.592203 7 C -0.026725 0.343309 -0.048088 -0.028421 0.002305 0.000063 8 H 0.005965 -0.064696 0.002839 0.000873 -0.000174 0.000019 9 C -0.028449 -0.048096 0.343237 -0.026710 0.000063 0.002308 10 H 0.000874 0.002833 -0.064694 0.005962 0.000019 -0.000174 11 H 0.006233 0.000149 0.369226 -0.036690 -0.000137 -0.005660 12 H -0.036684 0.369220 0.000148 0.006232 -0.005660 -0.000137 13 C -0.030749 -0.043945 0.327596 -0.029871 -0.000116 0.003026 14 H 0.000968 0.001138 -0.036314 0.005207 0.000018 -0.000170 15 H 0.002204 0.001512 -0.025587 -0.004545 -0.000009 0.000506 16 C -0.029849 0.327599 -0.043925 -0.030757 0.003027 -0.000116 17 H 0.005206 -0.036354 0.001125 0.000967 -0.000170 0.000018 18 H -0.004544 -0.025556 0.001524 0.002196 0.000504 -0.000009 19 O 0.005355 -0.049893 0.000016 -0.000940 0.000132 -0.000027 20 O -0.000937 0.000030 -0.049859 0.005339 -0.000027 0.000133 21 C 0.001190 0.000427 0.000415 0.001196 -0.000081 -0.000082 22 H 0.000367 -0.000444 -0.000444 0.000366 -0.000003 -0.000003 23 H 0.001412 0.002637 0.002639 0.001428 0.000310 0.000312 7 8 9 10 11 12 1 C -0.026725 0.005965 -0.028449 0.000874 0.006233 -0.036684 2 C 0.343309 -0.064696 -0.048096 0.002833 0.000149 0.369220 3 C -0.048088 0.002839 0.343237 -0.064694 0.369226 0.000148 4 C -0.028421 0.000873 -0.026710 0.005962 -0.036690 0.006232 5 H 0.002305 -0.000174 0.000063 0.000019 -0.000137 -0.005660 6 H 0.000063 0.000019 0.002308 -0.000174 -0.005660 -0.000137 7 C 4.892458 0.365704 0.331146 -0.034827 0.005480 -0.037261 8 H 0.365704 0.627421 -0.034843 -0.005566 -0.000193 -0.003934 9 C 0.331146 -0.034843 4.892597 0.365705 -0.037266 0.005481 10 H -0.034827 -0.005566 0.365705 0.627376 -0.003931 -0.000193 11 H 0.005480 -0.000193 -0.037266 -0.003931 0.606836 0.000001 12 H -0.037261 -0.003934 0.005481 -0.000193 0.000001 0.606849 13 C -0.016251 0.000493 -0.033787 0.000170 -0.036578 0.005290 14 H 0.001434 -0.000440 -0.005203 0.006530 -0.001864 -0.000157 15 H 0.000220 0.000020 0.003786 -0.000230 -0.002560 -0.000133 16 C -0.033803 0.000164 -0.016257 0.000492 0.005290 -0.036581 17 H -0.005209 0.006543 0.001438 -0.000443 -0.000157 -0.001856 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002566 19 O 0.246272 -0.041657 -0.036331 0.002297 -0.000065 0.000429 20 O -0.036329 0.002292 0.246258 -0.041644 0.000430 -0.000065 21 C -0.059586 0.006302 -0.059555 0.006306 -0.000365 -0.000364 22 H 0.003229 0.000264 0.003239 0.000262 -0.000004 -0.000004 23 H 0.001272 -0.000527 0.001250 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030749 0.000968 0.002204 -0.029849 0.005206 -0.004544 2 C -0.043945 0.001138 0.001512 0.327599 -0.036354 -0.025556 3 C 0.327596 -0.036314 -0.025587 -0.043925 0.001125 0.001524 4 C -0.029871 0.005207 -0.004545 -0.030757 0.000967 0.002196 5 H -0.000116 0.000018 -0.000009 0.003027 -0.000170 0.000504 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016251 0.001434 0.000220 -0.033803 -0.005209 0.003783 8 H 0.000493 -0.000440 0.000020 0.000164 0.006543 -0.000230 9 C -0.033787 -0.005203 0.003786 -0.016257 0.001438 0.000220 10 H 0.000170 0.006530 -0.000230 0.000492 -0.000443 0.000020 11 H -0.036578 -0.001864 -0.002560 0.005290 -0.000157 -0.000133 12 H 0.005290 -0.000157 -0.000133 -0.036581 -0.001856 -0.002566 13 C 5.111624 0.360614 0.367226 0.351534 -0.032465 -0.030267 14 H 0.360614 0.605974 -0.036778 -0.032470 -0.008684 0.004276 15 H 0.367226 -0.036778 0.583391 -0.030268 0.004280 -0.009861 16 C 0.351534 -0.032470 -0.030268 5.111605 0.360627 0.367237 17 H -0.032465 -0.008684 0.004280 0.360627 0.606002 -0.036785 18 H -0.030267 0.004276 -0.009861 0.367237 -0.036785 0.583364 19 O 0.000216 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005355 -0.000937 0.001190 0.000367 0.001412 2 C -0.049893 0.000030 0.000427 -0.000444 0.002637 3 C 0.000016 -0.049859 0.000415 -0.000444 0.002639 4 C -0.000940 0.005339 0.001196 0.000366 0.001428 5 H 0.000132 -0.000027 -0.000081 -0.000003 0.000310 6 H -0.000027 0.000133 -0.000082 -0.000003 0.000312 7 C 0.246272 -0.036329 -0.059586 0.003229 0.001272 8 H -0.041657 0.002292 0.006302 0.000264 -0.000527 9 C -0.036331 0.246258 -0.059555 0.003239 0.001250 10 H 0.002297 -0.041644 0.006306 0.000262 -0.000527 11 H -0.000065 0.000430 -0.000365 -0.000004 0.000090 12 H 0.000429 -0.000065 -0.000364 -0.000004 0.000090 13 C 0.000216 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247629 -0.048632 0.264857 -0.034117 -0.049617 20 O -0.048632 8.247705 0.264796 -0.034114 -0.049597 21 C 0.264857 0.264796 4.639295 0.364966 0.358847 22 H -0.034117 -0.034114 0.364966 0.627599 -0.069934 23 H -0.049617 -0.049597 0.358847 -0.069934 0.673636 Mulliken charges: 1 1 C -0.113941 2 C -0.148016 3 C -0.147990 4 C -0.114014 5 H 0.131067 6 H 0.131071 7 C 0.129825 8 H 0.133364 9 C 0.129770 10 H 0.133383 11 H 0.131867 12 H 0.131856 13 C -0.276452 14 H 0.135864 15 H 0.146881 16 C -0.276456 17 H 0.135859 18 H 0.146883 19 O -0.508747 20 O -0.508815 21 C 0.211542 22 H 0.138745 23 H 0.126453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017126 2 C -0.016160 3 C -0.016123 4 C 0.017057 7 C 0.263189 9 C 0.263153 13 C 0.006294 16 C 0.006286 19 O -0.508747 20 O -0.508815 21 C 0.476740 APT charges: 1 1 C -0.035056 2 C 0.049175 3 C 0.049130 4 C -0.035139 5 H 0.011796 6 H 0.011842 7 C 0.435098 8 H -0.071000 9 C 0.434979 10 H -0.070909 11 H -0.043177 12 H -0.043192 13 C 0.091036 14 H -0.042343 15 H -0.040318 16 C 0.091033 17 H -0.042339 18 H -0.040313 19 O -0.688512 20 O -0.688373 21 C 0.840003 22 H -0.080234 23 H -0.093187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023260 2 C 0.005984 3 C 0.005953 4 C -0.023296 7 C 0.364098 9 C 0.364070 13 C 0.008375 16 C 0.008380 19 O -0.688512 20 O -0.688373 21 C 0.666581 Electronic spatial extent (au): = 1343.1595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6732 Y= 0.0002 Z= 0.0857 Tot= 1.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8729 YY= -66.7247 ZZ= -62.1824 XY= 0.0011 XZ= 1.9437 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9462 YY= -1.7980 ZZ= 2.7443 XY= 0.0011 XZ= 1.9437 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3876 YYY= 0.0022 ZZZ= -1.2768 XYY= -6.8168 XXY= 0.0080 XXZ= 3.2701 XZZ= 5.0525 YZZ= -0.0011 YYZ= 1.6161 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.8403 YYYY= -445.5936 ZZZZ= -349.6100 XXXY= 0.0069 XXXZ= 5.3766 YYYX= -0.0057 YYYZ= 0.0033 ZZZX= -2.3018 ZZZY= 0.0013 XXYY= -250.0750 XXZZ= -222.8320 YYZZ= -128.5631 XXYZ= -0.0059 YYXZ= -0.8254 ZZXY= 0.0037 N-N= 6.749062113276D+02 E-N=-2.515053420855D+03 KE= 4.960203414669D+02 Exact polarizability: 91.670 -0.004 87.257 4.524 -0.002 85.069 Approx polarizability: 121.204 -0.014 141.872 5.898 -0.004 125.779 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 --- -6.7451 -0.0006 0.0003 0.0003 8.8180 8.8904 Low frequencies --- 81.7917 178.4388 221.5315 Diagonal vibrational polarizability: 11.8923269 3.6562995 7.5405671 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 -- 81.7916 178.4341 221.5311 Red. masses -- 4.8011 2.3067 1.8453 Frc consts -- 0.0189 0.0433 0.0534 IR Inten -- 0.0548 6.2748 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.02 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.04 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.04 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.63 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 222.8542 340.7035 349.3341 Red. masses -- 4.2910 4.5542 2.5002 Frc consts -- 0.1256 0.3115 0.1798 IR Inten -- 5.7900 0.1439 1.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.38 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.07 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.08 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.07 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.08 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.01 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.14 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.09 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.19 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.00 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.05 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.24 0.00 0.06 0.00 -0.03 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3270 482.7127 568.3943 Red. masses -- 4.3966 3.6515 4.1833 Frc consts -- 0.4319 0.5013 0.7963 IR Inten -- 0.3729 1.2557 1.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.05 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3518 652.8341 733.8953 Red. masses -- 5.7674 4.1343 1.7468 Frc consts -- 1.3977 1.0381 0.5543 IR Inten -- 1.0149 0.0468 38.9909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.24 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.37 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 10 1 -0.07 0.17 0.10 0.00 0.06 0.08 -0.02 0.05 0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.05 -0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.05 -0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.05 0.00 0.03 13 14 15 A A A Frequencies -- 744.4727 791.6556 812.6085 Red. masses -- 7.2363 2.1559 4.8481 Frc consts -- 2.3630 0.7961 1.8862 IR Inten -- 3.6538 4.4216 6.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 0.02 0.00 0.00 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.07 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.35 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.35 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.15 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.10 -0.06 0.23 -0.09 9 6 0.08 -0.15 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.02 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.18 -0.20 0.32 0.30 0.04 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.41 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7080 859.3286 865.8955 Red. masses -- 2.1934 2.7211 2.1326 Frc consts -- 0.9004 1.1839 0.9421 IR Inten -- 0.1453 4.1396 9.1863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.03 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.13 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2997 959.7737 971.3108 Red. masses -- 2.3671 2.3706 1.3480 Frc consts -- 1.1710 1.2866 0.7493 IR Inten -- 12.1745 0.0117 0.7755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.01 -0.04 0.17 -0.68 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 -0.01 -0.06 -0.06 0.01 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.6261 999.6170 1003.3386 Red. masses -- 3.1259 4.9476 2.1941 Frc consts -- 1.8330 2.9128 1.3014 IR Inten -- 51.5494 10.0584 4.0566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.03 0.06 0.01 0.13 2 6 0.05 -0.06 -0.02 0.07 0.00 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.03 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.00 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 -0.01 -0.10 -0.17 0.26 6 1 0.09 -0.05 -0.12 0.06 0.05 0.01 0.10 -0.17 -0.26 7 6 -0.10 0.06 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.38 0.01 0.00 0.30 0.19 0.13 0.13 0.05 -0.01 9 6 0.12 0.05 0.00 0.21 -0.13 0.11 -0.02 0.02 0.01 10 1 0.40 0.00 0.01 0.25 -0.19 0.12 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.13 -0.16 0.01 0.13 0.33 -0.07 0.27 12 1 0.16 -0.05 -0.12 -0.18 0.00 0.15 -0.33 -0.07 -0.27 13 6 -0.01 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.01 0.08 -0.08 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.00 -0.14 0.02 -0.11 0.00 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.01 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.05 -0.16 -0.04 -0.12 0.13 -0.01 18 1 0.15 0.01 0.14 0.00 0.11 -0.02 0.22 0.14 0.17 19 8 -0.05 0.10 -0.04 -0.04 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.12 0.04 -0.05 0.14 0.00 -0.02 -0.04 -0.01 21 6 -0.01 -0.28 -0.01 -0.26 0.02 -0.20 0.00 0.08 0.00 22 1 -0.01 -0.37 -0.01 -0.28 0.02 -0.25 0.00 0.12 0.00 23 1 -0.01 -0.16 -0.01 -0.18 0.01 -0.18 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0390 1050.7155 1055.9753 Red. masses -- 3.8564 2.7245 2.4515 Frc consts -- 2.4342 1.7722 1.6106 IR Inten -- 0.6965 7.2763 8.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.15 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.15 0.00 -0.02 0.04 -0.04 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.03 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.03 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.05 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.19 0.36 0.13 -0.02 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.05 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.19 -0.36 0.13 -0.02 0.21 -0.09 11 1 0.27 0.22 0.15 0.14 0.00 -0.06 0.16 -0.04 0.12 12 1 -0.27 0.22 -0.16 0.14 0.00 -0.06 0.16 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.05 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.36 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.05 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.05 0.02 0.00 0.01 22 1 0.00 -0.19 0.00 0.04 0.00 0.00 0.03 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7325 1114.7814 1140.7011 Red. masses -- 6.9770 1.7391 2.7786 Frc consts -- 5.0533 1.2734 2.1302 IR Inten -- 18.1451 0.1790 165.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.36 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.24 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.09 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.22 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.10 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.23 22 1 0.00 0.12 0.00 0.00 -0.08 0.00 0.10 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8111 1175.8282 1195.9169 Red. masses -- 1.0377 1.3456 1.7398 Frc consts -- 0.8125 1.0961 1.4661 IR Inten -- 1.6206 14.8015 113.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.37 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.37 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.05 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.05 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.05 34 35 36 A A A Frequencies -- 1212.2804 1222.7924 1262.4220 Red. masses -- 1.2456 1.0641 1.2666 Frc consts -- 1.0785 0.9375 1.1893 IR Inten -- 2.6696 0.1595 0.1113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8626 1284.2448 1326.5942 Red. masses -- 1.6790 1.3378 1.3867 Frc consts -- 1.6002 1.3000 1.4379 IR Inten -- 1.6233 0.8268 0.3968 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.12 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.12 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.39 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.39 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.41 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9102 1359.1867 Red. masses -- 1.3238 1.2300 1.4594 Frc consts -- 1.4094 1.3363 1.5885 IR Inten -- 0.2712 2.5720 0.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.02 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.00 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.03 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.51 0.11 0.02 0.26 0.09 0.06 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.53 -0.11 0.03 -0.22 0.08 -0.05 11 1 0.09 0.00 0.26 0.21 -0.01 0.14 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.11 -0.18 -0.03 0.43 13 6 -0.06 0.07 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 -0.01 0.00 15 1 0.20 -0.31 0.11 0.19 -0.19 0.11 0.21 -0.33 0.12 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.03 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.02 0.00 0.01 18 1 -0.20 -0.31 -0.11 0.20 0.21 0.12 -0.19 -0.32 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.01 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.0835 1377.2102 1416.8116 Red. masses -- 1.2696 1.4331 1.4800 Frc consts -- 1.4021 1.6014 1.7504 IR Inten -- 0.0054 2.1190 1.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.30 0.29 -0.16 0.42 0.18 -0.13 11 1 0.00 0.02 0.13 0.42 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.12 0.05 0.16 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.8963 1457.1437 1517.7400 Red. masses -- 1.6318 1.2830 1.0785 Frc consts -- 1.9657 1.6050 1.4638 IR Inten -- 0.5482 10.9630 0.4946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8311 1580.7618 1693.7670 Red. masses -- 1.0948 1.0964 5.6948 Frc consts -- 1.5234 1.6142 9.6257 IR Inten -- 3.5054 4.6389 1.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.2373 3042.3894 3045.9562 Red. masses -- 1.0616 1.0771 1.0767 Frc consts -- 5.6942 5.8742 5.8854 IR Inten -- 106.2934 0.8020 33.2025 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.04 -0.19 0.46 0.03 -0.19 0.46 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.04 -0.04 -0.18 -0.45 -0.03 -0.18 -0.45 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.16 0.44 -0.02 -0.16 -0.44 15 1 0.00 0.00 0.00 0.13 0.05 -0.09 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.16 -0.45 0.02 -0.16 0.43 18 1 0.00 0.00 0.00 -0.13 0.05 0.09 0.14 -0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.34 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9030 3061.7292 3075.3122 Red. masses -- 1.0738 1.0790 1.1055 Frc consts -- 5.9080 5.9594 6.1598 IR Inten -- 5.5312 102.8263 88.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.38 0.04 -0.20 0.49 0.01 -0.05 0.13 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.39 0.04 0.21 0.50 0.01 0.05 0.13 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.02 0.13 0.34 0.00 0.01 0.02 15 1 0.17 0.07 -0.12 0.15 0.07 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.34 0.00 -0.01 0.02 18 1 0.17 -0.07 -0.12 0.15 -0.07 -0.10 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.88 0.00 0.25 23 1 0.00 0.00 0.06 0.01 0.00 -0.10 -0.02 0.00 0.32 58 59 60 A A A Frequencies -- 3093.6619 3098.5783 3100.1603 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1898 6.1516 6.1635 IR Inten -- 3.4727 68.3378 10.5328 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 11 1 0.00 0.30 -0.01 -0.01 0.64 -0.02 0.01 -0.67 0.02 12 1 0.00 0.30 0.01 0.01 0.62 0.02 0.01 0.69 0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.02 -0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.4159 3185.7426 3207.8938 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2835 6.4925 6.6803 IR Inten -- 45.4646 7.6417 26.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.40 0.59 0.04 0.39 0.57 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.57 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.262351552.840741703.97117 X 0.99968 0.00001 0.02519 Y -0.00001 1.00000 -0.00006 Z -0.02519 0.00006 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05578 0.05083 Rotational constants (GHZ): 2.04096 1.16222 1.05914 Zero-point vibrational energy 525089.2 (Joules/Mol) 125.49934 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.68 256.73 318.73 320.64 490.20 (Kelvin) 502.61 587.49 694.51 817.79 922.76 939.28 1055.91 1071.13 1139.01 1169.16 1200.96 1236.38 1245.83 1318.35 1380.90 1397.50 1435.36 1438.22 1443.58 1489.19 1511.74 1519.31 1595.22 1603.92 1641.21 1658.64 1691.75 1720.66 1744.20 1759.32 1816.34 1829.92 1847.74 1908.67 1934.07 1953.73 1955.56 1969.80 1981.50 2038.47 2057.30 2096.50 2183.69 2211.15 2274.36 2436.95 4341.13 4377.31 4382.45 4396.76 4405.14 4424.68 4451.08 4458.16 4460.43 4479.51 4583.57 4615.44 Zero-point correction= 0.199996 (Hartree/Particle) Thermal correction to Energy= 0.208133 Thermal correction to Enthalpy= 0.209077 Thermal correction to Gibbs Free Energy= 0.167007 Sum of electronic and zero-point Energies= -500.385714 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.801 88.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.828 27.839 18.336 Vibration 1 0.600 1.962 3.847 Vibration 2 0.629 1.869 2.345 Vibration 3 0.648 1.808 1.947 Vibration 4 0.649 1.806 1.936 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.452 0.933 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.152079D-76 -76.817931 -176.879822 Total V=0 0.149146D+16 15.173612 34.938532 Vib (Bot) 0.376754D-90 -90.423942 -208.208820 Vib (Bot) 1 0.251720D+01 0.400918 0.923147 Vib (Bot) 2 0.112624D+01 0.051629 0.118881 Vib (Bot) 3 0.892319D+00 -0.049480 -0.113931 Vib (Bot) 4 0.886525D+00 -0.052309 -0.120446 Vib (Bot) 5 0.544762D+00 -0.263793 -0.607406 Vib (Bot) 6 0.528375D+00 -0.277058 -0.637950 Vib (Bot) 7 0.433827D+00 -0.362683 -0.835109 Vib (Bot) 8 0.345665D+00 -0.461344 -1.062284 Vib (Bot) 9 0.271202D+00 -0.566708 -1.304893 Vib (V=0) 0.369488D+02 1.567601 3.609534 Vib (V=0) 1 0.306638D+01 0.486626 1.120497 Vib (V=0) 2 0.173224D+01 0.238607 0.549413 Vib (V=0) 3 0.152286D+01 0.182659 0.420587 Vib (V=0) 4 0.151780D+01 0.181216 0.417265 Vib (V=0) 5 0.123944D+01 0.093224 0.214657 Vib (V=0) 6 0.122745D+01 0.089003 0.204937 Vib (V=0) 7 0.116197D+01 0.065195 0.150118 Vib (V=0) 8 0.110785D+01 0.044482 0.102423 Vib (V=0) 9 0.106881D+01 0.028902 0.066550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547560D+06 5.738432 13.213227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028835 0.000016825 -0.000003969 2 6 0.000001046 -0.000021711 -0.000058601 3 6 -0.000027764 0.000034250 -0.000040537 4 6 0.000038419 -0.000050972 0.000014098 5 1 0.000009225 -0.000016770 -0.000001099 6 1 -0.000032695 0.000025476 0.000010567 7 6 -0.000005080 0.000061380 0.000107276 8 1 -0.000012498 -0.000001519 0.000001963 9 6 0.000022380 -0.000018825 -0.000000693 10 1 -0.000001910 0.000011085 -0.000000811 11 1 0.000000184 -0.000002508 -0.000013080 12 1 -0.000004348 -0.000002807 -0.000006599 13 6 0.000015483 0.000007909 0.000019393 14 1 0.000004146 -0.000003915 0.000000145 15 1 -0.000000339 0.000002860 -0.000000277 16 6 0.000011255 0.000003550 0.000004938 17 1 0.000003548 0.000006849 0.000012546 18 1 -0.000004448 -0.000004639 -0.000000284 19 8 0.000009232 -0.000093054 -0.000107864 20 8 0.000000186 -0.000003087 -0.000020877 21 6 0.000039349 0.000075776 0.000079675 22 1 -0.000005303 -0.000008391 0.000010129 23 1 -0.000031232 -0.000017762 -0.000006039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107864 RMS 0.000031605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074088 RMS 0.000013067 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 --- 0.00160 0.00354 0.00455 0.01043 0.01355 Eigenvalues --- 0.01947 0.02190 0.02606 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04211 0.04365 Eigenvalues --- 0.04564 0.04953 0.05621 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08551 Eigenvalues --- 0.08623 0.08783 0.09608 0.09857 0.10489 Eigenvalues --- 0.10784 0.11099 0.11204 0.11524 0.12399 Eigenvalues --- 0.17092 0.17398 0.19646 0.20341 0.22142 Eigenvalues --- 0.22976 0.24106 0.24613 0.24673 0.27059 Eigenvalues --- 0.27555 0.29849 0.30187 0.31525 0.32392 Eigenvalues --- 0.32907 0.32975 0.33283 0.33622 0.33938 Eigenvalues --- 0.34009 0.34080 0.34313 0.35092 0.35997 Eigenvalues --- 0.36091 0.40003 0.53278 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059113 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00001 0.00000 0.00007 0.00007 2.85556 R2 2.52984 0.00000 0.00000 -0.00002 -0.00002 2.52982 R3 2.05348 0.00001 0.00000 0.00002 0.00002 2.05350 R4 2.92791 -0.00003 0.00000 -0.00022 -0.00022 2.92769 R5 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R6 2.94257 0.00003 0.00000 0.00019 0.00019 2.94276 R7 2.85548 0.00002 0.00000 0.00008 0.00008 2.85556 R8 2.92775 -0.00001 0.00000 -0.00006 -0.00006 2.92769 R9 2.06722 0.00000 0.00000 -0.00002 -0.00002 2.06721 R10 2.94259 0.00002 0.00000 0.00017 0.00017 2.94276 R11 2.05339 0.00004 0.00000 0.00011 0.00011 2.05350 R12 2.07319 -0.00001 0.00000 -0.00007 -0.00007 2.07312 R13 2.93596 0.00000 0.00000 -0.00009 -0.00009 2.93587 R14 2.69262 0.00007 0.00000 0.00039 0.00039 2.69301 R15 2.07312 0.00001 0.00000 0.00000 0.00000 2.07312 R16 2.69297 -0.00002 0.00000 0.00004 0.00004 2.69301 R17 2.07386 0.00000 0.00000 0.00000 0.00000 2.07387 R18 2.06759 0.00000 0.00000 0.00000 0.00000 2.06758 R19 2.94041 0.00001 0.00000 0.00008 0.00008 2.94050 R20 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R21 2.06758 0.00000 0.00000 0.00001 0.00001 2.06758 R22 2.67101 0.00001 0.00000 0.00010 0.00010 2.67110 R23 2.67124 -0.00003 0.00000 -0.00014 -0.00014 2.67110 R24 2.07268 -0.00001 0.00000 -0.00005 -0.00005 2.07262 R25 2.07815 0.00003 0.00000 0.00009 0.00009 2.07824 A1 1.99737 -0.00001 0.00000 -0.00003 -0.00003 1.99734 A2 2.12088 -0.00001 0.00000 -0.00016 -0.00016 2.12072 A3 2.16494 0.00002 0.00000 0.00019 0.00019 2.16512 A4 1.89917 0.00001 0.00000 0.00029 0.00029 1.89946 A5 1.96488 0.00000 0.00000 -0.00002 -0.00002 1.96487 A6 1.88976 0.00000 0.00000 -0.00030 -0.00030 1.88946 A7 1.91609 0.00000 0.00000 0.00001 0.00001 1.91609 A8 1.85152 -0.00001 0.00000 -0.00005 -0.00005 1.85147 A9 1.93851 0.00000 0.00000 0.00008 0.00008 1.93859 A10 1.89929 0.00000 0.00000 0.00016 0.00016 1.89946 A11 1.96486 0.00000 0.00000 0.00000 0.00000 1.96487 A12 1.88955 -0.00001 0.00000 -0.00009 -0.00009 1.88946 A13 1.91614 0.00000 0.00000 -0.00005 -0.00005 1.91609 A14 1.85162 0.00000 0.00000 -0.00015 -0.00015 1.85147 A15 1.93846 0.00000 0.00000 0.00012 0.00012 1.93859 A16 1.99727 0.00001 0.00000 0.00006 0.00006 1.99734 A17 2.16499 0.00001 0.00000 0.00014 0.00014 2.16512 A18 2.12093 -0.00002 0.00000 -0.00020 -0.00020 2.12072 A19 1.90863 0.00000 0.00000 -0.00004 -0.00004 1.90859 A20 1.91141 0.00001 0.00000 0.00012 0.00012 1.91154 A21 1.98510 -0.00002 0.00000 0.00012 0.00012 1.98521 A22 1.95464 -0.00001 0.00000 0.00004 0.00004 1.95468 A23 1.87256 0.00000 0.00000 -0.00024 -0.00024 1.87232 A24 1.83128 0.00001 0.00000 0.00000 0.00000 1.83128 A25 1.91155 0.00000 0.00000 -0.00001 -0.00001 1.91154 A26 1.90863 0.00000 0.00000 -0.00003 -0.00003 1.90859 A27 1.98518 -0.00002 0.00000 0.00003 0.00003 1.98521 A28 1.95457 0.00001 0.00000 0.00012 0.00012 1.95468 A29 1.83129 0.00001 0.00000 -0.00001 -0.00001 1.83128 A30 1.87240 0.00000 0.00000 -0.00009 -0.00009 1.87232 A31 1.91182 0.00001 0.00000 -0.00001 -0.00001 1.91181 A32 1.90627 0.00000 0.00000 0.00007 0.00007 1.90633 A33 1.90892 0.00000 0.00000 -0.00003 -0.00003 1.90889 A34 1.86461 0.00000 0.00000 0.00001 0.00001 1.86462 A35 1.93467 0.00000 0.00000 -0.00007 -0.00007 1.93459 A36 1.93693 0.00000 0.00000 0.00005 0.00005 1.93698 A37 1.90888 0.00000 0.00000 0.00001 0.00001 1.90889 A38 1.91160 0.00001 0.00000 0.00021 0.00021 1.91181 A39 1.90648 -0.00001 0.00000 -0.00014 -0.00014 1.90633 A40 1.93465 -0.00001 0.00000 -0.00006 -0.00006 1.93459 A41 1.93699 0.00001 0.00000 -0.00002 -0.00002 1.93698 A42 1.86461 0.00000 0.00000 0.00001 0.00001 1.86462 A43 1.89876 -0.00006 0.00000 -0.00053 -0.00053 1.89823 A44 1.89844 -0.00001 0.00000 -0.00021 -0.00021 1.89823 A45 1.88563 0.00005 0.00000 0.00001 0.00001 1.88564 A46 1.89935 -0.00002 0.00000 -0.00015 -0.00015 1.89920 A47 1.92893 -0.00001 0.00000 0.00008 0.00008 1.92901 A48 1.89918 -0.00001 0.00000 0.00002 0.00002 1.89920 A49 1.92885 0.00000 0.00000 0.00017 0.00017 1.92901 A50 1.92110 -0.00001 0.00000 -0.00013 -0.00013 1.92097 D1 -0.99709 0.00001 0.00000 0.00008 0.00008 -0.99702 D2 -3.12524 0.00000 0.00000 -0.00012 -0.00012 -3.12536 D3 1.00797 0.00000 0.00000 0.00001 0.00001 1.00798 D4 2.14318 0.00001 0.00000 0.00053 0.00053 2.14371 D5 0.01503 0.00000 0.00000 0.00033 0.00033 0.01536 D6 -2.13494 0.00000 0.00000 0.00046 0.00046 -2.13448 D7 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D8 3.14026 0.00000 0.00000 0.00044 0.00044 3.14070 D9 -3.14061 0.00001 0.00000 -0.00009 -0.00009 -3.14070 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 3.09478 0.00000 0.00000 -0.00045 -0.00045 3.09433 D12 0.94684 0.00000 0.00000 -0.00056 -0.00056 0.94628 D13 -1.09562 -0.00001 0.00000 -0.00071 -0.00071 -1.09633 D14 -1.03089 0.00000 0.00000 -0.00028 -0.00028 -1.03116 D15 3.10436 0.00000 0.00000 -0.00039 -0.00039 3.10397 D16 1.06191 -0.00001 0.00000 -0.00054 -0.00054 1.06137 D17 1.06502 0.00000 0.00000 -0.00021 -0.00021 1.06481 D18 -1.08292 0.00000 0.00000 -0.00032 -0.00032 -1.08324 D19 -3.12538 -0.00001 0.00000 -0.00047 -0.00047 -3.12585 D20 -0.95408 -0.00001 0.00000 -0.00069 -0.00069 -0.95477 D21 -3.07753 0.00000 0.00000 -0.00075 -0.00075 -3.07828 D22 1.16902 0.00000 0.00000 -0.00080 -0.00080 1.16822 D23 1.08201 0.00000 0.00000 -0.00053 -0.00053 1.08148 D24 -1.04143 0.00000 0.00000 -0.00059 -0.00059 -1.04202 D25 -3.07807 0.00000 0.00000 -0.00064 -0.00064 -3.07871 D26 -3.11993 -0.00001 0.00000 -0.00051 -0.00051 -3.12044 D27 1.03981 0.00000 0.00000 -0.00057 -0.00057 1.03924 D28 -0.99682 0.00000 0.00000 -0.00062 -0.00062 -0.99744 D29 0.99745 -0.00001 0.00000 -0.00044 -0.00044 0.99702 D30 -2.14321 -0.00001 0.00000 -0.00050 -0.00050 -2.14371 D31 3.12575 -0.00001 0.00000 -0.00039 -0.00039 3.12536 D32 -0.01492 0.00000 0.00000 -0.00044 -0.00044 -0.01536 D33 -1.00769 -0.00001 0.00000 -0.00030 -0.00030 -1.00798 D34 2.13483 0.00000 0.00000 -0.00035 -0.00035 2.13448 D35 -0.94615 0.00001 0.00000 -0.00013 -0.00013 -0.94628 D36 -3.09408 0.00000 0.00000 -0.00025 -0.00025 -3.09433 D37 1.09645 0.00001 0.00000 -0.00013 -0.00013 1.09632 D38 -3.10377 0.00000 0.00000 -0.00021 -0.00021 -3.10397 D39 1.03149 0.00000 0.00000 -0.00032 -0.00032 1.03116 D40 -1.06116 0.00000 0.00000 -0.00021 -0.00021 -1.06137 D41 1.08348 0.00000 0.00000 -0.00024 -0.00024 1.08324 D42 -1.06446 0.00000 0.00000 -0.00035 -0.00035 -1.06481 D43 3.12608 0.00000 0.00000 -0.00024 -0.00024 3.12585 D44 3.07886 0.00000 0.00000 -0.00058 -0.00058 3.07828 D45 -1.16768 0.00000 0.00000 -0.00053 -0.00053 -1.16822 D46 0.95523 0.00000 0.00000 -0.00046 -0.00046 0.95478 D47 1.04267 0.00000 0.00000 -0.00064 -0.00064 1.04203 D48 3.07931 0.00000 0.00000 -0.00060 -0.00060 3.07871 D49 -1.08095 0.00000 0.00000 -0.00052 -0.00052 -1.08148 D50 -1.03868 0.00000 0.00000 -0.00056 -0.00056 -1.03924 D51 0.99796 0.00000 0.00000 -0.00052 -0.00052 0.99745 D52 3.12088 0.00000 0.00000 -0.00044 -0.00044 3.12044 D53 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D54 2.11994 0.00001 0.00000 0.00058 0.00058 2.12052 D55 -2.13777 0.00002 0.00000 0.00053 0.00053 -2.13725 D56 -2.12100 -0.00001 0.00000 0.00048 0.00048 -2.12052 D57 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D58 2.02496 0.00001 0.00000 0.00046 0.00046 2.02542 D59 2.13649 -0.00001 0.00000 0.00075 0.00075 2.13725 D60 -2.02620 0.00000 0.00000 0.00078 0.00078 -2.02542 D61 -0.00073 0.00001 0.00000 0.00073 0.00073 0.00000 D62 1.86597 0.00001 0.00000 -0.00136 -0.00136 1.86461 D63 -2.30414 -0.00001 0.00000 -0.00150 -0.00150 -2.30564 D64 -0.22255 -0.00001 0.00000 -0.00157 -0.00157 -0.22412 D65 -1.86503 0.00001 0.00000 0.00041 0.00041 -1.86461 D66 0.22370 0.00000 0.00000 0.00041 0.00041 0.22412 D67 2.30514 0.00001 0.00000 0.00050 0.00050 2.30564 D68 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D69 2.10868 0.00001 0.00000 0.00102 0.00102 2.10971 D70 -2.10540 0.00000 0.00000 0.00099 0.00099 -2.10441 D71 -2.11060 0.00000 0.00000 0.00088 0.00088 -2.10971 D72 -0.00111 0.00000 0.00000 0.00111 0.00111 -0.00001 D73 2.06799 0.00000 0.00000 0.00107 0.00107 2.06906 D74 2.10351 0.00000 0.00000 0.00089 0.00089 2.10440 D75 -2.07019 0.00000 0.00000 0.00111 0.00111 -2.06907 D76 -0.00108 0.00000 0.00000 0.00108 0.00108 0.00000 D77 0.37226 0.00002 0.00000 0.00194 0.00194 0.37419 D78 2.43164 0.00001 0.00000 0.00188 0.00188 2.43352 D79 -1.74004 -0.00002 0.00000 0.00167 0.00167 -1.73837 D80 -0.37271 -0.00002 0.00000 -0.00149 -0.00149 -0.37419 D81 -2.43220 -0.00001 0.00000 -0.00132 -0.00132 -2.43352 D82 1.73964 0.00000 0.00000 -0.00128 -0.00128 1.73837 Item Value Threshold Converged? 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013,0.00003123,0.00001776,0.00000604|||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:49:19 2018.