Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5484. 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 20-Feb-2018 ****************************************** %chk=H:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\ProdOpt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.36533 -0.72755 0. C -4.36533 -3.31624 -0.00002 C -3.19415 -1.24502 -0.87229 H -3.28796 -0.83534 -1.88548 C -3.19415 -2.79877 -0.8723 H -3.28796 -3.20844 -1.8855 H -4.34654 -4.40881 0.03407 H -4.34653 0.36502 0.03411 C -5.6687 -2.79969 -0.67742 H -5.72984 -3.18979 -1.70044 H -6.53482 -3.19122 -0.13724 C -5.6687 -1.24409 -0.67741 H -5.72985 -0.85396 -1.70041 H -6.53481 -0.85257 -0.1372 O -1.90746 -0.8781 -0.38154 O -1.90747 -3.1657 -0.38153 C -1.29103 -2.0219 0.17626 H -1.39669 -2.0219 1.2712 H -0.22912 -2.0219 -0.09876 C -4.26497 -1.35263 1.37183 H -4.19874 -0.74535 2.26955 C -4.26497 -2.69119 1.37182 H -4.19875 -3.29849 2.26952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5493 estimate D2E/DX2 ! ! R2 R(1,8) 1.0933 estimate D2E/DX2 ! ! R3 R(1,12) 1.5571 estimate D2E/DX2 ! ! R4 R(1,20) 1.5109 estimate D2E/DX2 ! ! R5 R(2,5) 1.5493 estimate D2E/DX2 ! ! R6 R(2,7) 1.0933 estimate D2E/DX2 ! ! R7 R(2,9) 1.5571 estimate D2E/DX2 ! ! R8 R(2,22) 1.5109 estimate D2E/DX2 ! ! R9 R(3,4) 1.0969 estimate D2E/DX2 ! ! R10 R(3,5) 1.5537 estimate D2E/DX2 ! ! R11 R(3,15) 1.4251 estimate D2E/DX2 ! ! R12 R(5,6) 1.0969 estimate D2E/DX2 ! ! R13 R(5,16) 1.4251 estimate D2E/DX2 ! ! R14 R(9,10) 1.0966 estimate D2E/DX2 ! ! R15 R(9,11) 1.0933 estimate D2E/DX2 ! ! R16 R(9,12) 1.5556 estimate D2E/DX2 ! ! R17 R(12,13) 1.0966 estimate D2E/DX2 ! ! R18 R(12,14) 1.0933 estimate D2E/DX2 ! ! R19 R(15,17) 1.414 estimate D2E/DX2 ! ! R20 R(16,17) 1.414 estimate D2E/DX2 ! ! R21 R(17,18) 1.1 estimate D2E/DX2 ! ! R22 R(17,19) 1.0969 estimate D2E/DX2 ! ! R23 R(20,21) 1.0859 estimate D2E/DX2 ! ! R24 R(20,22) 1.3386 estimate D2E/DX2 ! ! R25 R(22,23) 1.0859 estimate D2E/DX2 ! ! A1 A(3,1,8) 109.7771 estimate D2E/DX2 ! ! A2 A(3,1,12) 106.083 estimate D2E/DX2 ! ! A3 A(3,1,20) 108.8335 estimate D2E/DX2 ! ! A4 A(8,1,12) 111.0689 estimate D2E/DX2 ! ! A5 A(8,1,20) 112.5808 estimate D2E/DX2 ! ! A6 A(12,1,20) 108.2625 estimate D2E/DX2 ! ! A7 A(5,2,7) 109.777 estimate D2E/DX2 ! ! A8 A(5,2,9) 106.083 estimate D2E/DX2 ! ! A9 A(5,2,22) 108.8332 estimate D2E/DX2 ! ! A10 A(7,2,9) 111.0689 estimate D2E/DX2 ! ! A11 A(7,2,22) 112.5808 estimate D2E/DX2 ! ! A12 A(9,2,22) 108.2627 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.3088 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.5121 estimate D2E/DX2 ! ! A15 A(1,3,15) 113.7423 estimate D2E/DX2 ! ! A16 A(4,3,5) 111.9309 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.4051 estimate D2E/DX2 ! ! A18 A(5,3,15) 104.9198 estimate D2E/DX2 ! ! A19 A(2,5,3) 109.512 estimate D2E/DX2 ! ! A20 A(2,5,6) 109.3089 estimate D2E/DX2 ! ! A21 A(2,5,16) 113.7421 estimate D2E/DX2 ! ! A22 A(3,5,6) 111.9308 estimate D2E/DX2 ! ! A23 A(3,5,16) 104.9199 estimate D2E/DX2 ! ! A24 A(6,5,16) 107.4053 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.5433 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.231 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.3744 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.8209 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.8398 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.9848 estimate D2E/DX2 ! ! A31 A(1,12,9) 109.3744 estimate D2E/DX2 ! ! A32 A(1,12,13) 109.5433 estimate D2E/DX2 ! ! A33 A(1,12,14) 109.2307 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.8399 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.9848 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.821 estimate D2E/DX2 ! ! A37 A(3,15,17) 108.7338 estimate D2E/DX2 ! ! A38 A(5,16,17) 108.7339 estimate D2E/DX2 ! ! A39 A(15,17,16) 107.9787 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.535 estimate D2E/DX2 ! ! A41 A(15,17,19) 108.8524 estimate D2E/DX2 ! ! A42 A(16,17,18) 110.5348 estimate D2E/DX2 ! ! A43 A(16,17,19) 108.8524 estimate D2E/DX2 ! ! A44 A(18,17,19) 110.0316 estimate D2E/DX2 ! ! A45 A(1,20,21) 121.5559 estimate D2E/DX2 ! ! A46 A(1,20,22) 114.4383 estimate D2E/DX2 ! ! A47 A(21,20,22) 124.0057 estimate D2E/DX2 ! ! A48 A(2,22,20) 114.4384 estimate D2E/DX2 ! ! A49 A(2,22,23) 121.5559 estimate D2E/DX2 ! ! A50 A(20,22,23) 124.0057 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -59.1919 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 177.8508 estimate D2E/DX2 ! ! D3 D(8,1,3,15) 60.8325 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 60.8911 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -62.0663 estimate D2E/DX2 ! ! D6 D(12,1,3,15) -179.0846 estimate D2E/DX2 ! ! D7 D(20,1,3,4) 177.1815 estimate D2E/DX2 ! ! D8 D(20,1,3,5) 54.2241 estimate D2E/DX2 ! ! D9 D(20,1,3,15) -62.7941 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 61.9743 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -59.6935 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -176.3761 estimate D2E/DX2 ! ! D13 D(8,1,12,9) -178.7874 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 59.5448 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -57.1378 estimate D2E/DX2 ! ! D16 D(20,1,12,9) -54.7006 estimate D2E/DX2 ! ! D17 D(20,1,12,13) -176.3685 estimate D2E/DX2 ! ! D18 D(20,1,12,14) 66.949 estimate D2E/DX2 ! ! D19 D(3,1,20,21) 122.8279 estimate D2E/DX2 ! ! D20 D(3,1,20,22) -57.1375 estimate D2E/DX2 ! ! D21 D(8,1,20,21) 0.8881 estimate D2E/DX2 ! ! D22 D(8,1,20,22) -179.0773 estimate D2E/DX2 ! ! D23 D(12,1,20,21) -122.2884 estimate D2E/DX2 ! ! D24 D(12,1,20,22) 57.7462 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -177.8513 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 59.1915 estimate D2E/DX2 ! ! D27 D(7,2,5,16) -60.8331 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 62.0658 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -60.8915 estimate D2E/DX2 ! ! D30 D(9,2,5,16) 179.0839 estimate D2E/DX2 ! ! D31 D(22,2,5,3) -54.2248 estimate D2E/DX2 ! ! D32 D(22,2,5,6) -177.1821 estimate D2E/DX2 ! ! D33 D(22,2,5,16) 62.7933 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 59.6928 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 176.3754 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -61.9749 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -59.5454 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 57.1372 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 178.7869 estimate D2E/DX2 ! ! D40 D(22,2,9,10) 176.3677 estimate D2E/DX2 ! ! D41 D(22,2,9,11) -66.9497 estimate D2E/DX2 ! ! D42 D(22,2,9,12) 54.7 estimate D2E/DX2 ! ! D43 D(5,2,22,20) 57.1378 estimate D2E/DX2 ! ! D44 D(5,2,22,23) -122.8278 estimate D2E/DX2 ! ! D45 D(7,2,22,20) 179.0773 estimate D2E/DX2 ! ! D46 D(7,2,22,23) -0.8883 estimate D2E/DX2 ! ! D47 D(9,2,22,20) -57.746 estimate D2E/DX2 ! ! D48 D(9,2,22,23) 122.2884 estimate D2E/DX2 ! ! D49 D(1,3,5,2) 0.0005 estimate D2E/DX2 ! ! D50 D(1,3,5,6) 121.3894 estimate D2E/DX2 ! ! D51 D(1,3,5,16) -122.4433 estimate D2E/DX2 ! ! D52 D(4,3,5,2) -121.3884 estimate D2E/DX2 ! ! D53 D(4,3,5,6) 0.0005 estimate D2E/DX2 ! ! D54 D(4,3,5,16) 116.1678 estimate D2E/DX2 ! ! D55 D(15,3,5,2) 122.4446 estimate D2E/DX2 ! ! D56 D(15,3,5,6) -116.1665 estimate D2E/DX2 ! ! D57 D(15,3,5,16) 0.0008 estimate D2E/DX2 ! ! D58 D(1,3,15,17) 106.6457 estimate D2E/DX2 ! ! D59 D(4,3,15,17) -132.2599 estimate D2E/DX2 ! ! D60 D(5,3,15,17) -13.012 estimate D2E/DX2 ! ! D61 D(2,5,16,17) -106.6468 estimate D2E/DX2 ! ! D62 D(3,5,16,17) 13.0107 estimate D2E/DX2 ! ! D63 D(6,5,16,17) 132.2587 estimate D2E/DX2 ! ! D64 D(2,9,12,1) 0.0004 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 120.8832 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.5853 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -120.8823 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0005 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 118.532 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 120.5865 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -118.5307 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 0.0007 estimate D2E/DX2 ! ! D73 D(3,15,17,16) 21.7177 estimate D2E/DX2 ! ! D74 D(3,15,17,18) -99.3039 estimate D2E/DX2 ! ! D75 D(3,15,17,19) 139.7377 estimate D2E/DX2 ! ! D76 D(5,16,17,15) -21.7171 estimate D2E/DX2 ! ! D77 D(5,16,17,18) 99.3046 estimate D2E/DX2 ! ! D78 D(5,16,17,19) -139.7372 estimate D2E/DX2 ! ! D79 D(1,20,22,2) -0.0001 estimate D2E/DX2 ! ! D80 D(1,20,22,23) 179.9646 estimate D2E/DX2 ! ! D81 D(21,20,22,2) -179.9645 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0001 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 -4.365325 -0.727554 0.000000 2 6 0 -4.365334 -3.316241 -0.000023 3 6 0 -3.194154 -1.245022 -0.872291 4 1 0 -3.287964 -0.835337 -1.885482 5 6 0 -3.194154 -2.798766 -0.872299 6 1 0 -3.287956 -3.208439 -1.885496 7 1 0 -4.346543 -4.408813 0.034072 8 1 0 -4.346528 0.365017 0.034113 9 6 0 -5.668703 -2.799689 -0.677424 10 1 0 -5.729843 -3.189789 -1.700437 11 1 0 -6.534818 -3.191218 -0.137240 12 6 0 -5.668702 -1.244087 -0.677405 13 1 0 -5.729851 -0.853960 -1.700407 14 1 0 -6.534808 -0.852569 -0.137201 15 8 0 -1.907464 -0.878096 -0.381538 16 8 0 -1.907472 -3.165699 -0.381533 17 6 0 -1.291025 -2.021897 0.176258 18 1 0 -1.396687 -2.021897 1.271199 19 1 0 -0.229121 -2.021901 -0.098756 20 6 0 -4.264970 -1.352631 1.371828 21 1 0 -4.198736 -0.745348 2.269546 22 6 0 -4.264974 -2.691188 1.371816 23 1 0 -4.198745 -3.298487 2.269524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588687 0.000000 3 C 1.549292 2.534258 0.000000 4 H 2.174251 3.297054 1.096904 0.000000 5 C 2.534259 1.549293 1.553744 2.211423 0.000000 6 H 3.297061 2.174252 2.211423 2.373102 1.096904 7 H 3.681465 1.093265 3.486985 4.192256 2.177558 8 H 1.093265 3.681464 2.177558 2.499250 3.486986 9 C 2.539969 1.557071 2.928883 3.314514 2.482211 10 H 3.288768 2.183869 3.301161 3.397125 2.696003 11 H 3.285601 2.177411 3.935482 4.375910 3.443017 12 C 1.557073 2.539968 2.482211 2.700822 2.928890 13 H 2.183871 3.288775 2.696009 2.448961 3.301180 14 H 2.177409 3.285592 3.443014 3.687652 3.935482 15 O 2.491850 3.482991 1.425147 2.041925 2.363343 16 O 3.482981 2.491846 2.363344 3.098097 1.425146 17 C 3.340316 3.340326 2.307572 3.105875 2.307574 18 H 3.479092 3.479109 2.903269 3.866457 2.903273 19 H 4.335121 4.335127 3.161221 3.735886 3.161219 20 C 1.510862 2.397460 2.488834 3.439797 2.876466 21 H 2.275721 3.433393 3.336165 4.254628 3.885473 22 C 2.397459 1.510863 2.876468 3.874109 2.488831 23 H 3.433393 2.275722 3.885476 4.915354 3.336162 6 7 8 9 10 6 H 0.000000 7 H 2.499249 0.000000 8 H 4.192262 4.773830 0.000000 9 C 2.700828 2.200821 3.502827 0.000000 10 H 2.448960 2.531415 4.190331 1.096573 0.000000 11 H 3.687656 2.510066 4.179089 1.093274 1.758287 12 C 3.314531 3.502827 2.200822 1.555602 2.199111 13 H 3.397158 4.190339 2.531412 2.199112 2.335829 14 H 4.375924 4.179080 2.510066 2.198467 2.924769 15 O 3.098088 4.311357 2.768958 4.234027 4.657682 16 O 2.041927 2.768958 4.311347 3.790564 4.043589 17 C 3.105873 3.879919 3.879905 4.527449 4.958736 18 H 3.866459 3.991178 3.991153 4.759434 5.382456 19 H 3.735878 4.761109 4.761100 5.525293 5.846990 20 C 3.874111 3.337139 2.178634 2.874696 3.867792 21 H 4.915355 4.294202 2.500383 3.881463 4.907173 22 C 3.439796 2.178634 3.337138 2.486285 3.439939 23 H 4.254625 2.500383 4.294201 3.330777 4.256368 11 12 13 14 15 11 H 0.000000 12 C 2.198466 0.000000 13 H 2.924763 1.096573 0.000000 14 H 2.338649 1.093273 1.758286 0.000000 15 O 5.179056 3.790567 4.043593 4.633861 0.000000 16 O 4.633860 4.234027 4.657698 5.179045 2.287603 17 C 5.381724 4.527448 4.958742 5.381714 1.414006 18 H 5.454485 4.759428 5.382456 5.454467 2.073816 19 H 6.413314 5.525294 5.846999 6.413307 2.050632 20 C 3.287841 2.486283 3.439939 2.771172 2.976123 21 H 4.151166 3.330775 4.256364 3.355765 3.506536 22 C 2.771186 2.874693 3.867793 3.287826 3.452449 23 H 3.355780 3.881459 4.907173 4.151148 4.258684 16 17 18 19 20 16 O 0.000000 17 C 1.414009 0.000000 18 H 2.073815 1.100027 0.000000 19 H 2.050634 1.096938 1.799996 0.000000 20 C 3.452432 3.274394 2.947048 4.347254 0.000000 21 H 4.258663 3.803448 3.236936 4.795444 1.085853 22 C 2.976106 3.274398 2.947057 4.347256 1.338557 23 H 3.506518 3.803456 3.236953 4.795450 2.143968 21 22 23 21 H 0.000000 22 C 2.143968 0.000000 23 H 2.553139 1.085854 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 -0.731116 1.294343 0.107907 2 6 0 -0.731125 -1.294344 0.107884 3 6 0 0.440055 0.776875 -0.764384 4 1 0 0.346245 1.186560 -1.777575 5 6 0 0.440055 -0.776869 -0.764392 6 1 0 0.346253 -1.186542 -1.777589 7 1 0 -0.712334 -2.386916 0.141979 8 1 0 -0.712319 2.386914 0.142020 9 6 0 -2.034494 -0.777792 -0.569517 10 1 0 -2.095634 -1.167892 -1.592530 11 1 0 -2.900609 -1.169321 -0.029333 12 6 0 -2.034493 0.777810 -0.569498 13 1 0 -2.095642 1.167937 -1.592500 14 1 0 -2.900599 1.169328 -0.029294 15 8 0 1.726745 1.143801 -0.273631 16 8 0 1.726737 -1.143802 -0.273626 17 6 0 2.343184 0.000000 0.284165 18 1 0 2.237522 0.000000 1.379106 19 1 0 3.405088 -0.000004 0.009151 20 6 0 -0.630761 0.669266 1.479735 21 1 0 -0.564527 1.276549 2.377453 22 6 0 -0.630765 -0.669291 1.479723 23 1 0 -0.564536 -1.276590 2.377431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410124 1.1626816 1.0597020 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.381609388914 2.445953561693 0.203914654776 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.381609388914 2.445953561693 0.203914654776 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.381609388914 2.445953561693 0.203914654776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.381609388914 2.445953561693 0.203914654776 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.381625825726 -2.445955912070 0.203871191075 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.381625825726 -2.445955912070 0.203871191075 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.381625825726 -2.445955912070 0.203871191075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.381625825726 -2.445955912070 0.203871191075 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.831583169949 1.468081017367 -1.444476443405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.831583169949 1.468081017367 -1.444476443405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.831583169949 1.468081017367 -1.444476443405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.831583169949 1.468081017367 -1.444476443405 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.654307871100 2.242273447437 -3.359129953710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.654307871100 2.242273447437 -3.359129953710 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 0.831583512500 -1.468069623247 -1.444491561214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 0.831583512500 -1.468069623247 -1.444491561214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 0.831583512500 -1.468069623247 -1.444491561214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 0.831583512500 -1.468069623247 -1.444491561214 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.654323512103 -2.242239417965 -3.359156409875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.654323512103 -2.242239417965 -3.359156409875 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.346115741085 -4.510617768386 0.268301403576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.346115741085 -4.510617768386 0.268301403576 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346088447672 4.510613536570 0.268378882347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.346088447672 4.510613536570 0.268378882347 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844636399702 -1.469814386028 -1.076231181068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.844636399702 -1.469814386028 -1.076231181068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.844636399702 -1.469814386028 -1.076231181068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844636399702 -1.469814386028 -1.076231181068 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.960174169462 -2.206996563946 -3.009445581450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.960174169462 -2.206996563946 -3.009445581450 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.481356462967 -2.209697160061 -0.055431359701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.481356462967 -2.209697160061 -0.055431359701 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.844634852937 1.469847365742 -1.076195276272 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.844634852937 1.469847365742 -1.076195276272 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.844634852937 1.469847365742 -1.076195276272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.844634852937 1.469847365742 -1.076195276272 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.960189802248 2.207080539305 -3.009388889666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.960189802248 2.207080539305 -3.009388889666 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.481338081304 2.209708970888 -0.055357660382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.481338081304 2.209708970888 -0.055357660382 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.263074806976 2.161470952077 -0.517087674513 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 3.263074806976 2.161470952077 -0.517087674513 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 3.263074806976 2.161470952077 -0.517087674513 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.263074806976 2.161470952077 -0.517087674513 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.263060193511 -2.161472218692 -0.517078225882 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.263060193511 -2.161472218692 -0.517078225882 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.263060193511 -2.161472218692 -0.517078225882 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.263060193511 -2.161472218692 -0.517078225882 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.427975946778 0.000000447462 0.536994003506 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.427975946778 0.000000447462 0.536994003506 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.427975946778 0.000000447462 0.536994003506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.427975946778 0.000000447462 0.536994003506 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.228303704125 0.000000424167 2.606132625174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.228303704125 0.000000424167 2.606132625174 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.434683686194 -0.000006877326 0.017292860797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.434683686194 -0.000006877326 0.017292860797 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.191965785039 1.264729241853 2.796293876200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -1.191965785039 1.264729241853 2.796293876200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -1.191965785039 1.264729241853 2.796293876200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.191965785039 1.264729241853 2.796293876200 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -1.066801798240 2.412327811612 4.492735040762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -1.066801798240 2.412327811612 4.492735040762 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.191973048834 -1.264776901405 2.796271199487 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.191973048834 -1.264776901405 2.796271199487 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.191973048834 -1.264776901405 2.796271199487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.191973048834 -1.264776901405 2.796271199487 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.066818242889 -2.412405677579 4.492693466787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.066818242889 -2.412405677579 4.492693466787 0.1612777588D+00 0.1000000000D+01 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 674.9903754926 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= 8.98D-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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585703055 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.14805 -19.14804 -10.27045 -10.23767 -10.23749 Alpha occ. eigenvalues -- -10.19218 -10.19215 -10.18865 -10.18846 -10.18201 Alpha occ. eigenvalues -- -10.18116 -1.07882 -0.98848 -0.86333 -0.75196 Alpha occ. eigenvalues -- -0.75094 -0.74223 -0.63949 -0.61378 -0.59434 Alpha occ. eigenvalues -- -0.59294 -0.52873 -0.49922 -0.49717 -0.48275 Alpha occ. eigenvalues -- -0.46358 -0.43824 -0.42535 -0.41017 -0.40008 Alpha occ. eigenvalues -- -0.39254 -0.38057 -0.37717 -0.34869 -0.34506 Alpha occ. eigenvalues -- -0.32549 -0.30907 -0.30227 -0.26212 -0.25762 Alpha occ. eigenvalues -- -0.23216 Alpha virt. eigenvalues -- 0.01753 0.07627 0.09758 0.11692 0.12671 Alpha virt. eigenvalues -- 0.13946 0.14549 0.14555 0.16213 0.16364 Alpha virt. eigenvalues -- 0.16512 0.18407 0.18560 0.19538 0.20674 Alpha virt. eigenvalues -- 0.21160 0.22489 0.22861 0.23847 0.24006 Alpha virt. eigenvalues -- 0.25690 0.28438 0.31676 0.34504 0.41227 Alpha virt. eigenvalues -- 0.41464 0.48276 0.50720 0.52709 0.53562 Alpha virt. eigenvalues -- 0.54062 0.56000 0.56463 0.58146 0.59639 Alpha virt. eigenvalues -- 0.60777 0.61694 0.63701 0.63921 0.65533 Alpha virt. eigenvalues -- 0.68652 0.68655 0.70844 0.73032 0.75269 Alpha virt. eigenvalues -- 0.79434 0.80252 0.81773 0.82606 0.83894 Alpha virt. eigenvalues -- 0.84219 0.85434 0.85611 0.85773 0.87708 Alpha virt. eigenvalues -- 0.88889 0.88954 0.89968 0.91934 0.93183 Alpha virt. eigenvalues -- 0.94893 0.96318 0.96497 0.97755 1.00816 Alpha virt. eigenvalues -- 1.07019 1.10753 1.10871 1.14722 1.17869 Alpha virt. eigenvalues -- 1.19572 1.21607 1.27229 1.28490 1.30109 Alpha virt. eigenvalues -- 1.38530 1.39311 1.47907 1.49617 1.50342 Alpha virt. eigenvalues -- 1.56687 1.61871 1.63583 1.68123 1.70705 Alpha virt. eigenvalues -- 1.70810 1.71268 1.74689 1.75018 1.76227 Alpha virt. eigenvalues -- 1.79882 1.83507 1.85172 1.86552 1.87797 Alpha virt. eigenvalues -- 1.92848 1.95754 1.95957 1.99993 2.01249 Alpha virt. eigenvalues -- 2.02722 2.04353 2.04551 2.06008 2.11149 Alpha virt. eigenvalues -- 2.11850 2.13706 2.21936 2.22254 2.24530 Alpha virt. eigenvalues -- 2.25067 2.28248 2.28531 2.31084 2.36427 Alpha virt. eigenvalues -- 2.41755 2.42107 2.44777 2.45490 2.48427 Alpha virt. eigenvalues -- 2.49427 2.54722 2.58993 2.63002 2.66783 Alpha virt. eigenvalues -- 2.67471 2.69717 2.70023 2.70306 2.74345 Alpha virt. eigenvalues -- 2.81844 2.84385 2.87888 2.88851 2.93743 Alpha virt. eigenvalues -- 2.97088 3.14571 4.02779 4.18289 4.20451 Alpha virt. eigenvalues -- 4.27538 4.29410 4.41927 4.42245 4.56516 Alpha virt. eigenvalues -- 4.57043 4.72419 4.98170 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14805 -19.14804 -10.27045 -10.23767 -10.23749 1 1 C 1S 0.00001 0.00001 0.00004 0.00137 -0.00136 2 2S 0.00006 0.00005 0.00017 -0.00022 0.00041 3 2PX 0.00005 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00002 -0.00110 0.00327 -0.00561 7 3PX -0.00019 -0.00029 -0.00020 0.00183 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00047 0.00144 9 3PZ -0.00008 -0.00027 -0.00051 -0.00050 0.00021 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00137 0.00136 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00327 0.00561 22 3PX 0.00016 -0.00031 -0.00020 0.00182 0.00268 23 3PY 0.00004 -0.00017 -0.00067 0.00047 0.00145 24 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00021 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ -0.00001 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70243 -0.70235 32 2S 0.00012 0.00017 -0.00039 0.03515 -0.03644 33 2PX 0.00027 0.00019 0.00001 0.00041 -0.00029 34 2PY 0.00010 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 36 3S -0.00163 -0.00112 0.00121 -0.01054 0.02516 37 3PX -0.00145 -0.00067 0.00080 0.00035 -0.00035 38 3PY -0.00032 -0.00040 -0.00052 -0.00067 -0.00479 39 3PZ -0.00047 -0.00005 0.00087 -0.00144 0.00404 40 4XX 0.00018 0.00010 0.00012 -0.00611 0.00582 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00574 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ 0.00005 0.00004 0.00014 0.00010 -0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 47 2S -0.00002 0.00011 0.00025 0.00154 -0.00120 48 5 C 1S -0.00001 0.00000 -0.00018 0.70201 0.70277 49 2S -0.00010 0.00018 -0.00039 0.03513 0.03647 50 2PX -0.00025 0.00022 0.00001 0.00041 0.00029 51 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 52 2PZ -0.00010 0.00007 -0.00002 0.00038 0.00042 53 3S 0.00151 -0.00127 0.00121 -0.01053 -0.02517 54 3PX 0.00138 -0.00080 0.00080 0.00035 0.00035 55 3PY -0.00028 0.00042 0.00052 0.00067 -0.00479 56 3PZ 0.00046 -0.00009 0.00087 -0.00144 -0.00404 57 4XX -0.00017 0.00012 0.00012 -0.00611 -0.00583 58 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00583 59 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 60 4XY 0.00006 -0.00008 0.00004 -0.00006 0.00001 61 4XZ -0.00004 0.00004 0.00014 0.00010 0.00008 62 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 63 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 64 2S 0.00003 0.00010 0.00025 0.00154 0.00121 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 67 8 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 68 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00064 -0.00051 0.00016 0.00054 0.00079 75 3PX 0.00043 -0.00029 0.00026 0.00044 0.00097 76 3PY 0.00012 0.00006 0.00014 -0.00010 -0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 85 2S -0.00004 0.00004 0.00000 -0.00041 -0.00053 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00014 -0.00007 0.00011 0.00041 0.00063 88 12 C 1S 0.00003 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 90 2PX 0.00004 0.00002 -0.00001 -0.00010 0.00014 91 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 93 3S -0.00069 -0.00044 0.00016 0.00054 -0.00079 94 3PX -0.00046 -0.00024 0.00026 0.00044 -0.00097 95 3PY 0.00011 -0.00007 -0.00014 0.00010 -0.00025 96 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 97 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 99 4ZZ 0.00004 0.00004 -0.00001 -0.00006 0.00009 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 101 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 102 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 103 13 H 1S 0.00007 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00000 -0.00041 0.00053 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00015 -0.00006 0.00011 0.00041 -0.00063 107 15 O 1S 0.73445 0.66785 -0.00008 -0.00006 0.00017 108 2S 0.01898 0.01733 -0.00003 -0.00006 0.00059 109 2PX -0.00025 -0.00022 -0.00010 0.00009 -0.00006 110 2PY -0.00062 -0.00053 0.00002 -0.00001 -0.00003 111 2PZ 0.00006 0.00007 -0.00005 0.00006 0.00001 112 3S 0.00998 0.00895 0.00132 0.00086 -0.00504 113 3PX -0.00037 -0.00020 0.00064 -0.00051 0.00128 114 3PY -0.00024 -0.00039 0.00027 0.00047 0.00055 115 3PZ -0.00006 -0.00008 0.00027 -0.00029 -0.00009 116 4XX -0.00612 -0.00555 -0.00019 -0.00036 0.00057 117 4YY -0.00611 -0.00563 -0.00050 -0.00002 0.00045 118 4ZZ -0.00610 -0.00554 0.00000 -0.00012 0.00035 119 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 120 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 121 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 122 16 O 1S -0.66784 0.73446 -0.00008 -0.00006 -0.00017 123 2S -0.01725 0.01905 -0.00003 -0.00006 -0.00059 124 2PX 0.00023 -0.00025 -0.00010 0.00009 0.00006 125 2PY -0.00057 0.00059 -0.00002 0.00001 -0.00003 126 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 127 3S -0.00908 0.00985 0.00132 0.00085 0.00504 128 3PX 0.00035 -0.00023 0.00064 -0.00051 -0.00128 129 3PY -0.00020 0.00041 -0.00027 -0.00047 0.00055 130 3PZ 0.00006 -0.00009 0.00027 -0.00029 0.00009 131 4XX 0.00557 -0.00610 -0.00019 -0.00036 -0.00057 132 4YY 0.00555 -0.00619 -0.00050 -0.00002 -0.00045 133 4ZZ 0.00555 -0.00609 0.00000 -0.00012 -0.00035 134 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 135 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 136 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 137 17 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 138 2S 0.00002 0.00040 0.04869 -0.00069 0.00000 139 2PX -0.00001 -0.00019 -0.00080 0.00002 0.00000 140 2PY 0.00044 -0.00002 0.00000 0.00000 0.00016 141 2PZ -0.00001 -0.00021 -0.00058 -0.00010 0.00000 142 3S -0.00014 -0.00295 -0.01383 0.00293 0.00000 143 3PX 0.00003 0.00061 0.00079 -0.00183 0.00000 144 3PY -0.00121 0.00006 0.00000 0.00000 0.00006 145 3PZ 0.00003 0.00072 -0.00013 -0.00027 0.00000 146 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00002 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY -0.00012 0.00001 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00007 0.00005 0.00021 0.00000 151 4YZ -0.00015 0.00001 0.00000 0.00000 0.00003 152 18 H 1S 0.00001 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S 0.00001 0.00017 -0.00018 -0.00001 0.00000 155 2S 0.00000 0.00010 0.00232 0.00040 0.00000 156 20 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 157 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 158 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 159 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 160 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 161 3S -0.00007 0.00025 0.00091 0.00002 -0.00294 162 3PX -0.00002 0.00003 0.00005 -0.00001 -0.00009 163 3PY 0.00002 -0.00006 0.00012 -0.00040 0.00207 164 3PZ 0.00000 -0.00019 -0.00044 -0.00041 0.00107 165 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 166 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 167 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 168 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 169 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 170 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 171 21 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 172 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 173 22 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 174 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 175 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 176 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 177 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 178 3S 0.00009 0.00025 0.00091 0.00002 0.00294 179 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 180 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 181 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00107 182 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 183 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 184 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 185 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 186 4XZ 0.00001 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0.33807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081956 0.007966 0.343342 -0.064760 -0.048135 0.002846 2 C 0.007966 5.081955 -0.048135 0.002846 0.343342 -0.064761 3 C 0.343342 -0.048135 4.892858 0.365666 0.331062 -0.034857 4 H -0.064760 0.002846 0.365666 0.627286 -0.034856 -0.005590 5 C -0.048135 0.343342 0.331062 -0.034856 4.892858 0.365665 6 H 0.002846 -0.064761 -0.034857 -0.005590 0.365665 0.627287 7 H 0.000147 0.369271 0.005494 -0.000194 -0.037308 -0.003927 8 H 0.369271 0.000147 -0.037308 -0.003926 0.005494 -0.000194 9 C -0.043907 0.327702 -0.016280 0.000493 -0.033759 0.000159 10 H 0.001134 -0.036315 0.001438 -0.000444 -0.005228 0.006555 11 H 0.001518 -0.025552 0.000220 0.000020 0.003789 -0.000231 12 C 0.327701 -0.043907 -0.033759 0.000159 -0.016280 0.000493 13 H -0.036315 0.001134 -0.005228 0.006555 0.001438 -0.000444 14 H -0.025552 0.001518 0.003789 -0.000231 0.000220 0.000020 15 O -0.049867 0.000023 0.246307 -0.041442 -0.036370 0.002299 16 O 0.000023 -0.049867 -0.036370 0.002299 0.246307 -0.041441 17 C 0.000373 0.000373 -0.059521 0.006292 -0.059521 0.006292 18 H 0.002669 0.002669 0.001174 -0.000525 0.001174 -0.000525 19 H -0.000442 -0.000442 0.003268 0.000254 0.003267 0.000254 20 C 0.360665 -0.045457 -0.026629 0.005961 -0.028496 0.000878 21 H -0.042743 0.005466 0.002312 -0.000174 0.000062 0.000019 22 C -0.045457 0.360665 -0.028496 0.000878 -0.026630 0.005961 23 H 0.005466 -0.042742 0.000062 0.000019 0.002312 -0.000174 7 8 9 10 11 12 1 C 0.000147 0.369271 -0.043907 0.001134 0.001518 0.327701 2 C 0.369271 0.000147 0.327702 -0.036315 -0.025552 -0.043907 3 C 0.005494 -0.037308 -0.016280 0.001438 0.000220 -0.033759 4 H -0.000194 -0.003926 0.000493 -0.000444 0.000020 0.000159 5 C -0.037308 0.005494 -0.033759 -0.005228 0.003789 -0.016280 6 H -0.003927 -0.000194 0.000159 0.006555 -0.000231 0.000493 7 H 0.606840 0.000001 -0.036598 -0.001857 -0.002568 0.005302 8 H 0.000001 0.606840 0.005302 -0.000158 -0.000133 -0.036598 9 C -0.036598 0.005302 5.111408 0.360708 0.367317 0.351725 10 H -0.001857 -0.000158 0.360708 0.605886 -0.036862 -0.032499 11 H -0.002568 -0.000133 0.367317 -0.036862 0.583267 -0.030278 12 C 0.005302 -0.036598 0.351725 -0.032499 -0.030278 5.111409 13 H -0.000158 -0.001857 -0.032499 -0.008709 0.004294 0.360708 14 H -0.000133 -0.002568 -0.030278 0.004294 -0.009882 0.367317 15 O -0.000065 0.000436 0.000216 0.000001 0.000001 0.002813 16 O 0.000436 -0.000065 0.002813 0.000070 -0.000061 0.000216 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H 0.000091 0.000091 -0.000087 -0.000003 0.000001 -0.000087 19 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 20 C 0.006250 -0.036731 -0.030829 0.000972 0.002202 -0.029869 21 H -0.000137 -0.005668 -0.000117 0.000019 -0.000009 0.003030 22 C -0.036730 0.006250 -0.029868 0.005210 -0.004544 -0.030829 23 H -0.005668 -0.000137 0.003030 -0.000171 0.000507 -0.000117 13 14 15 16 17 18 1 C -0.036315 -0.025552 -0.049867 0.000023 0.000373 0.002669 2 C 0.001134 0.001518 0.000023 -0.049867 0.000373 0.002669 3 C -0.005228 0.003789 0.246307 -0.036370 -0.059521 0.001174 4 H 0.006555 -0.000231 -0.041442 0.002299 0.006292 -0.000525 5 C 0.001438 0.000220 -0.036370 0.246307 -0.059521 0.001174 6 H -0.000444 0.000020 0.002299 -0.041441 0.006292 -0.000525 7 H -0.000158 -0.000133 -0.000065 0.000436 -0.000365 0.000091 8 H -0.001857 -0.002568 0.000436 -0.000065 -0.000365 0.000091 9 C -0.032499 -0.030278 0.000216 0.002813 -0.000047 -0.000087 10 H -0.008709 0.004294 0.000001 0.000070 -0.000008 -0.000003 11 H 0.004294 -0.009882 0.000001 -0.000061 0.000002 0.000001 12 C 0.360708 0.367317 0.002813 0.000216 -0.000047 -0.000087 13 H 0.605885 -0.036862 0.000070 0.000001 -0.000008 -0.000003 14 H -0.036862 0.583267 -0.000061 0.000001 0.000002 0.000001 15 O 0.000070 -0.000061 8.247469 -0.048777 0.264668 -0.049610 16 O 0.000001 0.000001 -0.048777 8.247471 0.264666 -0.049610 17 C -0.000008 0.000002 0.264668 0.264666 4.640320 0.358781 18 H -0.000003 0.000001 -0.049610 -0.049610 0.358781 0.673531 19 H 0.000000 0.000000 -0.033903 -0.033903 0.364901 -0.069784 20 C 0.005210 -0.004544 0.005344 -0.000934 0.001106 0.001436 21 H -0.000171 0.000507 0.000133 -0.000027 -0.000084 0.000318 22 C 0.000972 0.002202 -0.000934 0.005344 0.001106 0.001435 23 H 0.000019 -0.000009 -0.000027 0.000133 -0.000084 0.000318 19 20 21 22 23 1 C -0.000442 0.360665 -0.042743 -0.045457 0.005466 2 C -0.000442 -0.045457 0.005466 0.360665 -0.042742 3 C 0.003268 -0.026629 0.002312 -0.028496 0.000062 4 H 0.000254 0.005961 -0.000174 0.000878 0.000019 5 C 0.003267 -0.028496 0.000062 -0.026630 0.002312 6 H 0.000254 0.000878 0.000019 0.005961 -0.000174 7 H -0.000004 0.006250 -0.000137 -0.036730 -0.005668 8 H -0.000004 -0.036731 -0.005668 0.006250 -0.000137 9 C 0.000014 -0.030829 -0.000117 -0.029868 0.003030 10 H 0.000000 0.000972 0.000019 0.005210 -0.000171 11 H 0.000000 0.002202 -0.000009 -0.004544 0.000507 12 C 0.000014 -0.029869 0.003030 -0.030829 -0.000117 13 H 0.000000 0.005210 -0.000171 0.000972 0.000019 14 H 0.000000 -0.004544 0.000507 0.002202 -0.000009 15 O -0.033903 0.005344 0.000133 -0.000934 -0.000027 16 O -0.033903 -0.000934 -0.000027 0.005344 0.000133 17 C 0.364901 0.001106 -0.000084 0.001106 -0.000084 18 H -0.069784 0.001436 0.000318 0.001435 0.000318 19 H 0.626728 0.000371 -0.000003 0.000371 -0.000003 20 C 0.000371 4.941561 0.367952 0.664794 -0.047218 21 H -0.000003 0.367952 0.592313 -0.047218 -0.006793 22 C 0.000371 0.664794 -0.047218 4.941561 0.367952 23 H -0.000003 -0.047218 -0.006793 0.367952 0.592313 Mulliken charges: 1 1 C -0.147900 2 C -0.147899 3 C 0.129591 4 H 0.133417 5 C 0.129592 6 H 0.133417 7 H 0.131883 8 H 0.131883 9 C -0.276616 10 H 0.135968 11 H 0.146983 12 C -0.276616 13 H 0.135968 14 H 0.146983 15 O -0.508723 16 O -0.508724 17 C 0.211169 18 H 0.126544 19 H 0.139046 20 C -0.113996 21 H 0.131013 22 C -0.113996 23 H 0.131013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016017 2 C -0.016016 3 C 0.263008 5 C 0.263008 9 C 0.006335 12 C 0.006335 15 O -0.508723 16 O -0.508724 17 C 0.476759 20 C 0.017017 22 C 0.017017 Electronic spatial extent (au): = 1342.6233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6786 Y= 0.0000 Z= 0.0940 Tot= 1.6812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8706 YY= -66.7262 ZZ= -62.1741 XY= 0.0000 XZ= 1.9767 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9470 YY= -1.8026 ZZ= 2.7496 XY= 0.0000 XZ= 1.9767 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3459 YYY= 0.0000 ZZZ= -1.2945 XYY= -6.8294 XXY= -0.0001 XXZ= 3.3289 XZZ= 5.0189 YZZ= 0.0000 YYZ= 1.6140 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.9329 YYYY= -445.4198 ZZZZ= -349.5935 XXXY= -0.0001 XXXZ= 5.5617 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -2.2868 ZZZY= -0.0001 XXYY= -249.9217 XXZZ= -222.7314 YYZZ= -128.5569 XXYZ= 0.0001 YYXZ= -0.7909 ZZXY= -0.0001 N-N= 6.749903754926D+02 E-N=-2.515228755237D+03 KE= 4.960281870867D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148049 29.026000 2 O -19.148044 29.025891 3 O -10.270454 15.888475 4 O -10.237671 15.886683 5 O -10.237485 15.894773 6 O -10.192176 15.894545 7 O -10.192148 15.885538 8 O -10.188645 15.882815 9 O -10.188465 15.889376 10 O -10.182012 15.875049 11 O -10.181160 15.888637 12 O -1.078822 2.270914 13 O -0.988480 2.734690 14 O -0.863327 1.364197 15 O -0.751957 1.610870 16 O -0.750938 1.498653 17 O -0.742234 1.488414 18 O -0.639492 1.697008 19 O -0.613775 1.654438 20 O -0.594341 1.495872 21 O -0.592944 1.386200 22 O -0.528727 1.003718 23 O -0.499216 1.573583 24 O -0.497169 1.189280 25 O -0.482754 1.454950 26 O -0.463581 1.150226 27 O -0.438242 1.471241 28 O -0.425345 1.185385 29 O -0.410165 1.248120 30 O -0.400080 1.350073 31 O -0.392538 1.553418 32 O -0.380568 1.273262 33 O -0.377169 1.417927 34 O -0.348690 1.567315 35 O -0.345059 1.572833 36 O -0.325487 2.237532 37 O -0.309070 1.460773 38 O -0.302273 1.581254 39 O -0.262124 1.614600 40 O -0.257623 2.139070 41 O -0.232163 1.730492 42 V 0.017534 1.384865 43 V 0.076270 0.907085 44 V 0.097578 1.290355 45 V 0.116916 0.925499 46 V 0.126707 1.656581 47 V 0.139464 1.039580 48 V 0.145487 1.227567 49 V 0.145548 1.317855 50 V 0.162131 1.277760 51 V 0.163638 1.436928 52 V 0.165122 1.460149 53 V 0.184073 1.232617 54 V 0.185604 1.244373 55 V 0.195380 1.328903 56 V 0.206736 1.728865 57 V 0.211598 1.635430 58 V 0.224887 1.677914 59 V 0.228606 1.346411 60 V 0.238475 2.261337 61 V 0.240056 1.342928 62 V 0.256896 1.670085 63 V 0.284384 1.909408 64 V 0.316756 2.135427 65 V 0.345045 1.940698 66 V 0.412270 2.101451 67 V 0.414637 2.286003 68 V 0.482760 1.591598 69 V 0.507199 2.120298 70 V 0.527086 1.953911 71 V 0.535618 1.885765 72 V 0.540622 2.625043 73 V 0.560001 2.116544 74 V 0.564628 2.335182 75 V 0.581461 1.863154 76 V 0.596390 2.428136 77 V 0.607773 2.275225 78 V 0.616942 2.488886 79 V 0.637012 2.072212 80 V 0.639209 2.728031 81 V 0.655330 2.557073 82 V 0.686521 2.596132 83 V 0.686548 2.259802 84 V 0.708439 2.305973 85 V 0.730321 2.110784 86 V 0.752694 2.250718 87 V 0.794338 2.417826 88 V 0.802516 2.484903 89 V 0.817728 2.355679 90 V 0.826065 2.816632 91 V 0.838941 2.571062 92 V 0.842191 2.705179 93 V 0.854342 2.480319 94 V 0.856107 2.438200 95 V 0.857729 2.703472 96 V 0.877081 2.744425 97 V 0.888894 2.397589 98 V 0.889541 2.816964 99 V 0.899681 2.612780 100 V 0.919344 2.546960 101 V 0.931834 2.694759 102 V 0.948930 2.796805 103 V 0.963184 2.764690 104 V 0.964968 2.502464 105 V 0.977545 2.601360 106 V 1.008162 2.596872 107 V 1.070187 2.655703 108 V 1.107533 2.606333 109 V 1.108705 2.749802 110 V 1.147225 2.599118 111 V 1.178685 2.470738 112 V 1.195723 2.767847 113 V 1.216071 2.253353 114 V 1.272286 2.385588 115 V 1.284900 2.422930 116 V 1.301089 2.672465 117 V 1.385296 2.960495 118 V 1.393109 2.854160 119 V 1.479066 2.625771 120 V 1.496168 2.645890 121 V 1.503422 2.698880 122 V 1.566865 2.835625 123 V 1.618710 2.806176 124 V 1.635826 2.819515 125 V 1.681225 2.893818 126 V 1.707054 3.006945 127 V 1.708097 2.952790 128 V 1.712683 3.024473 129 V 1.746894 3.099794 130 V 1.750177 3.005014 131 V 1.762271 3.039000 132 V 1.798822 3.077340 133 V 1.835069 3.160614 134 V 1.851722 3.055451 135 V 1.865521 3.146443 136 V 1.877968 3.566381 137 V 1.928477 3.415975 138 V 1.957536 3.270352 139 V 1.959567 3.420923 140 V 1.999933 3.464684 141 V 2.012486 3.935518 142 V 2.027222 3.613155 143 V 2.043526 3.421015 144 V 2.045510 3.619630 145 V 2.060080 3.704257 146 V 2.111487 3.474438 147 V 2.118500 3.453026 148 V 2.137062 3.626428 149 V 2.219358 3.818024 150 V 2.222542 3.631667 151 V 2.245302 3.723882 152 V 2.250672 3.947364 153 V 2.282475 3.638847 154 V 2.285310 3.651475 155 V 2.310843 3.679102 156 V 2.364273 3.796492 157 V 2.417550 3.752701 158 V 2.421070 3.906902 159 V 2.447765 3.925005 160 V 2.454902 3.866753 161 V 2.484274 3.938365 162 V 2.494267 3.964412 163 V 2.547217 4.034565 164 V 2.589928 4.109346 165 V 2.630018 4.333553 166 V 2.667827 4.167881 167 V 2.674711 4.225531 168 V 2.697172 4.185423 169 V 2.700226 4.172451 170 V 2.703063 4.204897 171 V 2.743453 4.380410 172 V 2.818439 4.335216 173 V 2.843852 4.520256 174 V 2.878877 4.678375 175 V 2.888512 4.567700 176 V 2.937434 4.677374 177 V 2.970884 4.504841 178 V 3.145709 5.104973 179 V 4.027789 10.806558 180 V 4.182888 10.210837 181 V 4.204507 10.679304 182 V 4.275379 10.182906 183 V 4.294099 10.400461 184 V 4.419265 10.694213 185 V 4.422451 10.511740 186 V 4.565161 10.565624 187 V 4.570434 10.684866 188 V 4.724189 11.156008 189 V 4.981697 11.894371 Total kinetic energy from orbitals= 4.960281870867D+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 0.000070018 -0.000243850 -0.000026422 2 6 0.000071118 0.000243500 -0.000025938 3 6 -0.000119324 -0.000232681 0.000238970 4 1 0.000275757 0.000173278 -0.000043558 5 6 -0.000120267 0.000232878 0.000238980 6 1 0.000275926 -0.000173365 -0.000043421 7 1 0.000008189 -0.000432611 0.000013720 8 1 0.000008266 0.000432812 0.000013709 9 6 0.000343724 0.000209155 0.000180962 10 1 -0.000002914 -0.000205739 -0.000526546 11 1 -0.000425637 -0.000192924 0.000307230 12 6 0.000345129 -0.000208871 0.000181163 13 1 -0.000002912 0.000205666 -0.000526619 14 1 -0.000426400 0.000193015 0.000307440 15 8 0.000138105 -0.000128587 -0.000004223 16 8 0.000138803 0.000129116 -0.000004302 17 6 -0.000297381 -0.000000805 -0.000124085 18 1 -0.000016015 0.000000170 -0.000224203 19 1 -0.000191569 0.000000035 -0.000122410 20 6 -0.000074874 -0.000204832 -0.000319425 21 1 0.000038894 0.000388073 0.000414140 22 6 -0.000075560 0.000204549 -0.000319046 23 1 0.000038925 -0.000387981 0.000413886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526619 RMS 0.000236267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565338 RMS 0.000143913 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00376 0.00663 0.01203 0.01596 0.01663 Eigenvalues --- 0.01879 0.01960 0.02821 0.03192 0.03732 Eigenvalues --- 0.04286 0.04484 0.04643 0.04916 0.04921 Eigenvalues --- 0.04949 0.05040 0.05524 0.06583 0.07053 Eigenvalues --- 0.07566 0.07583 0.07741 0.07741 0.08196 Eigenvalues --- 0.08427 0.08754 0.09546 0.10032 0.10165 Eigenvalues --- 0.11843 0.12229 0.12324 0.16000 0.16000 Eigenvalues --- 0.16869 0.18538 0.20610 0.23525 0.24465 Eigenvalues --- 0.25395 0.25507 0.27081 0.27442 0.28322 Eigenvalues --- 0.30397 0.33679 0.34023 0.34027 0.34027 Eigenvalues --- 0.34064 0.34064 0.34437 0.34437 0.34438 Eigenvalues --- 0.34438 0.35296 0.35296 0.38223 0.38845 Eigenvalues --- 0.41913 0.42632 0.51530 RFO step: Lambda=-1.41057637D-05 EMin= 3.75575834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00160195 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92774 0.00009 0.00000 0.00021 0.00021 2.92794 R2 2.06597 0.00043 0.00000 0.00126 0.00126 2.06723 R3 2.94244 0.00010 0.00000 0.00042 0.00042 2.94286 R4 2.85512 0.00010 0.00000 0.00040 0.00040 2.85552 R5 2.92774 0.00009 0.00000 0.00021 0.00021 2.92795 R6 2.06597 0.00043 0.00000 0.00126 0.00126 2.06723 R7 2.94244 0.00010 0.00000 0.00042 0.00042 2.94286 R8 2.85512 0.00010 0.00000 0.00040 0.00040 2.85552 R9 2.07285 0.00008 0.00000 0.00024 0.00024 2.07309 R10 2.93615 0.00009 0.00000 0.00001 0.00001 2.93616 R11 2.69314 -0.00017 0.00000 -0.00041 -0.00041 2.69273 R12 2.07285 0.00008 0.00000 0.00024 0.00024 2.07309 R13 2.69314 -0.00017 0.00000 -0.00041 -0.00041 2.69273 R14 2.07222 0.00057 0.00000 0.00166 0.00166 2.07388 R15 2.06599 0.00056 0.00000 0.00162 0.00162 2.06761 R16 2.93966 0.00023 0.00000 0.00100 0.00099 2.94066 R17 2.07222 0.00057 0.00000 0.00166 0.00166 2.07388 R18 2.06599 0.00056 0.00000 0.00162 0.00162 2.06761 R19 2.67208 -0.00034 0.00000 -0.00081 -0.00081 2.67127 R20 2.67209 -0.00035 0.00000 -0.00081 -0.00081 2.67128 R21 2.07875 -0.00022 0.00000 -0.00065 -0.00065 2.07810 R22 2.07291 -0.00016 0.00000 -0.00046 -0.00046 2.07246 R23 2.05197 0.00056 0.00000 0.00159 0.00159 2.05356 R24 2.52951 0.00023 0.00000 0.00050 0.00050 2.53000 R25 2.05197 0.00056 0.00000 0.00159 0.00159 2.05356 A1 1.91597 0.00001 0.00000 0.00011 0.00011 1.91608 A2 1.85150 -0.00004 0.00000 -0.00024 -0.00024 1.85126 A3 1.89950 0.00004 0.00000 0.00020 0.00020 1.89970 A4 1.93852 0.00001 0.00000 0.00013 0.00013 1.93865 A5 1.96491 -0.00002 0.00000 0.00010 0.00010 1.96501 A6 1.88954 0.00000 0.00000 -0.00033 -0.00033 1.88921 A7 1.91597 0.00001 0.00000 0.00011 0.00011 1.91608 A8 1.85150 -0.00004 0.00000 -0.00024 -0.00024 1.85126 A9 1.89950 0.00004 0.00000 0.00020 0.00020 1.89970 A10 1.93852 0.00001 0.00000 0.00013 0.00013 1.93865 A11 1.96490 -0.00002 0.00000 0.00010 0.00010 1.96501 A12 1.88954 0.00000 0.00000 -0.00033 -0.00033 1.88921 A13 1.90780 0.00001 0.00000 0.00077 0.00077 1.90857 A14 1.91135 0.00002 0.00000 0.00022 0.00022 1.91156 A15 1.98518 0.00009 0.00000 0.00075 0.00075 1.98593 A16 1.95356 0.00007 0.00000 0.00116 0.00116 1.95472 A17 1.87457 -0.00016 0.00000 -0.00307 -0.00306 1.87151 A18 1.83120 -0.00004 0.00000 0.00013 0.00013 1.83133 A19 1.91135 0.00002 0.00000 0.00022 0.00022 1.91156 A20 1.90780 0.00001 0.00000 0.00077 0.00077 1.90857 A21 1.98517 0.00009 0.00000 0.00076 0.00076 1.98593 A22 1.95356 0.00007 0.00000 0.00116 0.00116 1.95472 A23 1.83120 -0.00004 0.00000 0.00013 0.00013 1.83133 A24 1.87458 -0.00016 0.00000 -0.00307 -0.00307 1.87151 A25 1.91189 -0.00001 0.00000 -0.00016 -0.00016 1.91173 A26 1.90644 -0.00001 0.00000 -0.00022 -0.00022 1.90622 A27 1.90894 -0.00001 0.00000 0.00001 0.00001 1.90896 A28 1.86438 0.00001 0.00000 0.00028 0.00028 1.86466 A29 1.93452 0.00001 0.00000 0.00012 0.00012 1.93464 A30 1.93705 0.00001 0.00000 -0.00005 -0.00005 1.93700 A31 1.90894 -0.00001 0.00000 0.00001 0.00001 1.90896 A32 1.91189 -0.00001 0.00000 -0.00016 -0.00016 1.91174 A33 1.90644 -0.00001 0.00000 -0.00021 -0.00021 1.90622 A34 1.93452 0.00001 0.00000 0.00012 0.00012 1.93464 A35 1.93705 0.00001 0.00000 -0.00005 -0.00005 1.93700 A36 1.86438 0.00001 0.00000 0.00028 0.00028 1.86466 A37 1.89776 -0.00009 0.00000 -0.00023 -0.00023 1.89753 A38 1.89776 -0.00009 0.00000 -0.00023 -0.00023 1.89753 A39 1.88458 0.00024 0.00000 0.00114 0.00114 1.88572 A40 1.92920 -0.00005 0.00000 -0.00014 -0.00014 1.92906 A41 1.89983 -0.00013 0.00000 -0.00083 -0.00083 1.89900 A42 1.92920 -0.00005 0.00000 -0.00014 -0.00014 1.92906 A43 1.89983 -0.00013 0.00000 -0.00083 -0.00083 1.89900 A44 1.92041 0.00010 0.00000 0.00079 0.00079 1.92120 A45 2.12155 -0.00009 0.00000 -0.00062 -0.00062 2.12093 A46 1.99733 -0.00001 0.00000 0.00010 0.00010 1.99743 A47 2.16431 0.00010 0.00000 0.00052 0.00052 2.16483 A48 1.99733 -0.00001 0.00000 0.00010 0.00010 1.99743 A49 2.12155 -0.00009 0.00000 -0.00062 -0.00062 2.12093 A50 2.16431 0.00010 0.00000 0.00052 0.00052 2.16483 D1 -1.03309 0.00009 0.00000 0.00201 0.00201 -1.03108 D2 3.10408 -0.00002 0.00000 -0.00008 -0.00008 3.10400 D3 1.06173 -0.00004 0.00000 -0.00086 -0.00086 1.06087 D4 1.06275 0.00009 0.00000 0.00208 0.00208 1.06483 D5 -1.08326 -0.00002 0.00000 0.00000 0.00000 -1.08326 D6 -3.12562 -0.00004 0.00000 -0.00078 -0.00078 -3.12640 D7 3.09240 0.00008 0.00000 0.00168 0.00168 3.09408 D8 0.94639 -0.00003 0.00000 -0.00041 -0.00041 0.94598 D9 -1.09596 -0.00005 0.00000 -0.00119 -0.00119 -1.09715 D10 1.08166 0.00000 0.00000 -0.00013 -0.00013 1.08152 D11 -1.04185 0.00001 0.00000 -0.00019 -0.00019 -1.04204 D12 -3.07834 0.00000 0.00000 -0.00032 -0.00032 -3.07866 D13 -3.12043 0.00000 0.00000 -0.00007 -0.00007 -3.12050 D14 1.03925 0.00000 0.00000 -0.00013 -0.00013 1.03912 D15 -0.99724 0.00000 0.00000 -0.00026 -0.00026 -0.99750 D16 -0.95471 -0.00002 0.00000 -0.00008 -0.00008 -0.95479 D17 -3.07821 -0.00002 0.00000 -0.00014 -0.00014 -3.07835 D18 1.16848 -0.00002 0.00000 -0.00027 -0.00027 1.16821 D19 2.14375 0.00002 0.00000 0.00015 0.00015 2.14390 D20 -0.99724 0.00005 0.00000 0.00050 0.00050 -0.99673 D21 0.01550 0.00000 0.00000 -0.00020 -0.00020 0.01530 D22 -3.12549 0.00002 0.00000 0.00016 0.00016 -3.12533 D23 -2.13433 0.00000 0.00000 -0.00020 -0.00020 -2.13454 D24 1.00786 0.00002 0.00000 0.00015 0.00015 1.00802 D25 -3.10409 0.00002 0.00000 0.00008 0.00008 -3.10401 D26 1.03309 -0.00009 0.00000 -0.00201 -0.00201 1.03108 D27 -1.06174 0.00004 0.00000 0.00086 0.00086 -1.06088 D28 1.08325 0.00002 0.00000 0.00000 0.00000 1.08326 D29 -1.06276 -0.00009 0.00000 -0.00208 -0.00208 -1.06484 D30 3.12560 0.00004 0.00000 0.00078 0.00078 3.12639 D31 -0.94640 0.00003 0.00000 0.00041 0.00041 -0.94599 D32 -3.09241 -0.00008 0.00000 -0.00167 -0.00167 -3.09409 D33 1.09595 0.00005 0.00000 0.00119 0.00119 1.09714 D34 1.04184 -0.00001 0.00000 0.00020 0.00020 1.04203 D35 3.07833 0.00000 0.00000 0.00032 0.00032 3.07865 D36 -1.08167 0.00000 0.00000 0.00014 0.00014 -1.08153 D37 -1.03926 0.00000 0.00000 0.00014 0.00014 -1.03913 D38 0.99723 0.00000 0.00000 0.00026 0.00026 0.99749 D39 3.12042 0.00000 0.00000 0.00007 0.00007 3.12049 D40 3.07820 0.00002 0.00000 0.00015 0.00015 3.07834 D41 -1.16849 0.00002 0.00000 0.00027 0.00027 -1.16822 D42 0.95469 0.00002 0.00000 0.00008 0.00008 0.95478 D43 0.99724 -0.00005 0.00000 -0.00051 -0.00051 0.99673 D44 -2.14375 -0.00002 0.00000 -0.00015 -0.00015 -2.14390 D45 3.12549 -0.00002 0.00000 -0.00016 -0.00016 3.12533 D46 -0.01550 0.00000 0.00000 0.00020 0.00020 -0.01530 D47 -1.00786 -0.00002 0.00000 -0.00016 -0.00016 -1.00802 D48 2.13434 0.00000 0.00000 0.00020 0.00020 2.13454 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D50 2.11864 0.00007 0.00000 0.00189 0.00189 2.12054 D51 -2.13704 -0.00010 0.00000 -0.00110 -0.00110 -2.13814 D52 -2.11863 -0.00007 0.00000 -0.00189 -0.00189 -2.12052 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 2.02751 -0.00017 0.00000 -0.00299 -0.00299 2.02452 D55 2.13706 0.00010 0.00000 0.00109 0.00109 2.13815 D56 -2.02749 0.00017 0.00000 0.00299 0.00299 -2.02450 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 1.86132 0.00008 0.00000 0.00213 0.00213 1.86345 D59 -2.30837 0.00004 0.00000 0.00143 0.00143 -2.30694 D60 -0.22710 0.00003 0.00000 0.00136 0.00136 -0.22574 D61 -1.86134 -0.00008 0.00000 -0.00213 -0.00213 -1.86347 D62 0.22708 -0.00003 0.00000 -0.00135 -0.00135 0.22572 D63 2.30835 -0.00004 0.00000 -0.00142 -0.00142 2.30693 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D65 2.10981 -0.00001 0.00000 -0.00011 -0.00011 2.10970 D66 -2.10461 0.00001 0.00000 0.00029 0.00029 -2.10432 D67 -2.10979 0.00001 0.00000 0.00011 0.00011 -2.10969 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D69 2.06877 0.00003 0.00000 0.00039 0.00039 2.06917 D70 2.10463 -0.00001 0.00000 -0.00029 -0.00029 2.10434 D71 -2.06875 -0.00003 0.00000 -0.00040 -0.00040 -2.06915 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 0.37904 0.00003 0.00000 -0.00204 -0.00204 0.37700 D74 -1.73318 -0.00004 0.00000 -0.00251 -0.00251 -1.73569 D75 2.43888 -0.00006 0.00000 -0.00285 -0.00285 2.43603 D76 -0.37904 -0.00003 0.00000 0.00204 0.00204 -0.37700 D77 1.73319 0.00004 0.00000 0.00250 0.00250 1.73569 D78 -2.43887 0.00006 0.00000 0.00285 0.00285 -2.43602 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14097 -0.00002 0.00000 -0.00037 -0.00037 3.14060 D81 -3.14097 0.00002 0.00000 0.00037 0.00037 -3.14060 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.010595 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in Energy=-7.054299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.365682 -0.727196 0.000622 2 6 0 -4.365689 -3.316599 0.000600 3 6 0 -3.194081 -1.245019 -0.871075 4 1 0 -3.285431 -0.834105 -1.884130 5 6 0 -3.194081 -2.798768 -0.871084 6 1 0 -3.285424 -3.209669 -1.884145 7 1 0 -4.346763 -4.409834 0.034718 8 1 0 -4.346749 0.366038 0.034759 9 6 0 -5.668796 -2.799952 -0.677750 10 1 0 -5.729202 -3.190492 -1.701580 11 1 0 -6.535802 -3.191738 -0.137448 12 6 0 -5.668794 -1.243824 -0.677732 13 1 0 -5.729206 -0.853261 -1.701553 14 1 0 -6.535795 -0.852048 -0.137414 15 8 0 -1.907340 -0.877970 -0.381174 16 8 0 -1.907347 -3.165825 -0.381174 17 6 0 -1.290157 -2.021898 0.174445 18 1 0 -1.392670 -2.021899 1.269337 19 1 0 -0.229492 -2.021901 -0.104363 20 6 0 -4.266689 -1.352500 1.372680 21 1 0 -4.200992 -0.744276 2.270819 22 6 0 -4.266694 -2.691320 1.372668 23 1 0 -4.201003 -3.299560 2.270797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589404 0.000000 3 C 1.549402 2.534548 0.000000 4 H 2.175008 3.298779 1.097030 0.000000 5 C 2.534547 1.549402 1.553749 2.212353 0.000000 6 H 3.298783 2.175010 2.212353 2.375564 1.097030 7 H 3.682845 1.093931 3.487864 4.194549 2.178230 8 H 1.093931 3.682845 2.178229 2.499775 3.487863 9 C 2.540594 1.557295 2.929063 3.316675 2.482255 10 H 3.290062 2.184602 3.301733 3.399691 2.696295 11 H 3.286709 2.178081 3.936373 4.378841 3.443798 12 C 1.557296 2.540593 2.482255 2.702533 2.929068 13 H 2.184603 3.290066 2.696299 2.450660 3.301747 14 H 2.178080 3.286703 3.443797 3.690014 3.936374 15 O 2.492377 3.483697 1.424931 2.039592 2.363298 16 O 3.483689 2.492374 2.363299 3.097565 1.424930 17 C 3.341455 3.341463 2.306855 3.103176 2.306856 18 H 3.482053 3.482067 2.903444 3.864939 2.903448 19 H 4.335360 4.335365 3.159142 3.730575 3.159141 20 C 1.511075 2.397935 2.489272 3.440699 2.876917 21 H 2.276227 3.434803 3.337082 4.255576 3.886690 22 C 2.397935 1.511075 2.876921 3.875417 2.489271 23 H 3.434803 2.276227 3.886694 4.917332 3.337080 6 7 8 9 10 6 H 0.000000 7 H 2.499774 0.000000 8 H 4.194553 4.775872 0.000000 9 C 2.702539 2.201613 3.504136 0.000000 10 H 2.450662 2.532324 4.192249 1.097451 0.000000 11 H 3.690017 2.511034 4.180835 1.094131 1.759863 12 C 3.316689 3.504136 2.201613 1.556128 2.200325 13 H 3.399715 4.192254 2.532322 2.200325 2.337231 14 H 4.378853 4.180829 2.511035 2.199541 2.926692 15 O 3.097557 4.312518 2.769706 4.234445 4.658095 16 O 2.039593 2.769706 4.312509 3.790820 4.043594 17 C 3.103173 3.881315 3.881303 4.528144 4.958851 18 H 3.864940 3.994143 3.994123 4.762538 5.384930 19 H 3.730568 4.761669 4.761661 5.524506 5.844956 20 C 3.875418 3.338240 2.179407 2.874941 3.868880 21 H 4.917331 4.296244 2.500802 3.882565 4.909109 22 C 3.440699 2.179407 3.338240 2.486344 3.440800 23 H 4.255574 2.500801 4.296244 3.331359 4.257590 11 12 13 14 15 11 H 0.000000 12 C 2.199541 0.000000 13 H 2.926687 1.097451 0.000000 14 H 2.339690 1.094131 1.759863 0.000000 15 O 5.180307 3.790822 4.043596 4.634941 0.000000 16 O 4.634940 4.234444 4.658106 5.180300 2.287855 17 C 5.383549 4.528142 4.958855 5.383542 1.413577 18 H 5.458880 4.762533 5.384928 5.458868 2.073077 19 H 6.413982 5.524506 5.844963 6.413977 2.049482 20 C 3.288185 2.486343 3.440800 2.771223 2.977869 21 H 4.152247 3.331358 4.257588 3.355966 3.508814 22 C 2.771230 2.874938 3.868881 3.288174 3.454092 23 H 3.355973 3.882562 4.909109 4.152234 4.261213 16 17 18 19 20 16 O 0.000000 17 C 1.413579 0.000000 18 H 2.073076 1.099681 0.000000 19 H 2.049484 1.096697 1.800010 0.000000 20 C 3.454076 3.277744 2.952754 4.350714 0.000000 21 H 4.261194 3.807895 3.243757 4.800690 1.086695 22 C 2.977858 3.277750 2.952765 4.350718 1.338820 23 H 3.508802 3.807905 3.243774 4.800697 2.145220 21 22 23 21 H 0.000000 22 C 2.145220 0.000000 23 H 2.555283 1.086695 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 -0.731359 1.294701 0.107829 2 6 0 -0.731367 -1.294702 0.107810 3 6 0 0.440789 0.776877 -0.763132 4 1 0 0.350074 1.187789 -1.776245 5 6 0 0.440788 -0.776872 -0.763139 6 1 0 0.350081 -1.187774 -1.776256 7 1 0 -0.712462 -2.387937 0.141942 8 1 0 -0.712448 2.387935 0.141976 9 6 0 -2.034047 -0.778056 -0.571358 10 1 0 -2.093810 -1.168597 -1.595226 11 1 0 -2.901392 -1.169841 -0.031600 12 6 0 -2.034045 0.778072 -0.571343 13 1 0 -2.093815 1.168633 -1.595202 14 1 0 -2.901385 1.169849 -0.031569 15 8 0 1.727221 1.143927 -0.272424 16 8 0 1.727214 -1.143928 -0.272421 17 6 0 2.344056 -0.000001 0.283584 18 1 0 2.240856 0.000000 1.378412 19 1 0 3.404896 -0.000003 0.005442 20 6 0 -0.633228 0.669399 1.479949 21 1 0 -0.568095 1.277624 2.378129 22 6 0 -0.633233 -0.669421 1.479940 23 1 0 -0.568105 -1.277659 2.378111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403472 1.1621851 1.0591462 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 674.8826254368 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:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\ProdOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000343 0.000000 Ang= 0.04 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) = -500.585709103 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000032300 -0.000050867 -0.000029397 2 6 0.000032724 0.000050817 -0.000029290 3 6 -0.000097030 0.000010610 -0.000116147 4 1 -0.000079214 -0.000022730 -0.000014258 5 6 -0.000097584 -0.000010676 -0.000116143 6 1 -0.000079234 0.000022670 -0.000014189 7 1 -0.000005412 0.000011774 0.000005457 8 1 -0.000005390 -0.000011760 0.000005515 9 6 0.000007099 0.000004667 -0.000001017 10 1 -0.000007137 0.000012414 0.000004704 11 1 0.000001920 0.000011361 -0.000007950 12 6 0.000007499 -0.000004557 -0.000000746 13 1 -0.000007125 -0.000012403 0.000004692 14 1 0.000001848 -0.000011378 -0.000008019 15 8 0.000037119 -0.000138222 0.000134655 16 8 0.000037681 0.000138650 0.000134720 17 6 0.000106916 -0.000000475 0.000002855 18 1 0.000011556 0.000000057 0.000032341 19 1 0.000035281 -0.000000012 0.000008590 20 6 0.000040168 -0.000093283 0.000029122 21 1 -0.000007148 0.000006821 -0.000027289 22 6 0.000040287 0.000093330 0.000029092 23 1 -0.000007124 -0.000006809 -0.000027299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138650 RMS 0.000051906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141037 RMS 0.000032625 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.05D-06 DEPred=-7.05D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8526D-02 Trust test= 8.57D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00376 0.00662 0.01204 0.01566 0.01663 Eigenvalues --- 0.01880 0.01960 0.02777 0.03193 0.03732 Eigenvalues --- 0.04280 0.04485 0.04638 0.04912 0.04948 Eigenvalues --- 0.04949 0.05079 0.05926 0.06592 0.07145 Eigenvalues --- 0.07584 0.07666 0.07741 0.07773 0.08319 Eigenvalues --- 0.08430 0.08829 0.09544 0.10017 0.10169 Eigenvalues --- 0.11849 0.12236 0.12323 0.15853 0.16000 Eigenvalues --- 0.16876 0.18536 0.20686 0.23808 0.24468 Eigenvalues --- 0.25396 0.25840 0.27072 0.27418 0.28323 Eigenvalues --- 0.30495 0.33108 0.33731 0.34027 0.34027 Eigenvalues --- 0.34064 0.34111 0.34277 0.34437 0.34438 Eigenvalues --- 0.34440 0.35175 0.35296 0.38230 0.38641 Eigenvalues --- 0.42637 0.43169 0.52037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45958239D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88104 0.11896 Iteration 1 RMS(Cart)= 0.00029332 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92794 -0.00008 -0.00002 -0.00017 -0.00020 2.92775 R2 2.06723 -0.00001 -0.00015 0.00017 0.00002 2.06725 R3 2.94286 0.00000 -0.00005 0.00003 -0.00002 2.94284 R4 2.85552 0.00000 -0.00005 0.00005 0.00001 2.85552 R5 2.92795 -0.00008 -0.00002 -0.00018 -0.00020 2.92775 R6 2.06723 -0.00001 -0.00015 0.00017 0.00002 2.06725 R7 2.94286 0.00000 -0.00005 0.00003 -0.00002 2.94284 R8 2.85552 0.00000 -0.00005 0.00005 0.00001 2.85552 R9 2.07309 0.00001 -0.00003 0.00007 0.00004 2.07312 R10 2.93616 -0.00012 0.00000 -0.00019 -0.00019 2.93597 R11 2.69273 0.00014 0.00005 0.00025 0.00029 2.69302 R12 2.07309 0.00001 -0.00003 0.00007 0.00004 2.07312 R13 2.69273 0.00014 0.00005 0.00025 0.00030 2.69302 R14 2.07388 -0.00001 -0.00020 0.00025 0.00005 2.07393 R15 2.06761 -0.00001 -0.00019 0.00024 0.00004 2.06765 R16 2.94066 -0.00004 -0.00012 -0.00005 -0.00017 2.94049 R17 2.07388 -0.00001 -0.00020 0.00025 0.00005 2.07393 R18 2.06761 -0.00001 -0.00019 0.00024 0.00004 2.06765 R19 2.67127 -0.00002 0.00010 -0.00021 -0.00011 2.67116 R20 2.67128 -0.00002 0.00010 -0.00021 -0.00011 2.67116 R21 2.07810 0.00003 0.00008 -0.00002 0.00006 2.07815 R22 2.07246 0.00003 0.00005 0.00001 0.00006 2.07252 R23 2.05356 -0.00002 -0.00019 0.00021 0.00002 2.05358 R24 2.53000 -0.00010 -0.00006 -0.00008 -0.00014 2.52986 R25 2.05356 -0.00002 -0.00019 0.00021 0.00002 2.05358 A1 1.91608 0.00001 -0.00001 0.00001 0.00000 1.91608 A2 1.85126 0.00000 0.00003 0.00007 0.00010 1.85136 A3 1.89970 -0.00002 -0.00002 -0.00007 -0.00009 1.89961 A4 1.93865 0.00000 -0.00002 -0.00007 -0.00008 1.93857 A5 1.96501 -0.00001 -0.00001 -0.00010 -0.00011 1.96490 A6 1.88921 0.00002 0.00004 0.00016 0.00020 1.88941 A7 1.91608 0.00001 -0.00001 0.00001 0.00000 1.91608 A8 1.85126 0.00000 0.00003 0.00007 0.00010 1.85136 A9 1.89970 -0.00002 -0.00002 -0.00007 -0.00009 1.89960 A10 1.93865 0.00000 -0.00002 -0.00007 -0.00008 1.93857 A11 1.96501 -0.00001 -0.00001 -0.00010 -0.00011 1.96490 A12 1.88921 0.00002 0.00004 0.00016 0.00020 1.88941 A13 1.90857 -0.00001 -0.00009 0.00000 -0.00009 1.90848 A14 1.91156 0.00001 -0.00003 -0.00002 -0.00004 1.91152 A15 1.98593 -0.00002 -0.00009 -0.00029 -0.00038 1.98555 A16 1.95472 -0.00001 -0.00014 0.00014 0.00000 1.95472 A17 1.87151 0.00006 0.00036 0.00033 0.00070 1.87220 A18 1.83133 -0.00004 -0.00002 -0.00016 -0.00017 1.83115 A19 1.91156 0.00001 -0.00003 -0.00002 -0.00004 1.91152 A20 1.90857 -0.00001 -0.00009 0.00000 -0.00009 1.90848 A21 1.98593 -0.00002 -0.00009 -0.00029 -0.00038 1.98555 A22 1.95472 -0.00001 -0.00014 0.00014 0.00000 1.95472 A23 1.83133 -0.00004 -0.00002 -0.00016 -0.00017 1.83115 A24 1.87151 0.00006 0.00036 0.00033 0.00069 1.87220 A25 1.91173 0.00001 0.00002 0.00007 0.00009 1.91182 A26 1.90622 0.00001 0.00003 0.00005 0.00008 1.90630 A27 1.90896 -0.00001 0.00000 -0.00007 -0.00007 1.90889 A28 1.86466 0.00000 -0.00003 0.00005 0.00002 1.86467 A29 1.93464 0.00000 -0.00001 -0.00005 -0.00006 1.93458 A30 1.93700 0.00000 0.00001 -0.00005 -0.00005 1.93695 A31 1.90896 -0.00001 0.00000 -0.00007 -0.00007 1.90889 A32 1.91174 0.00001 0.00002 0.00007 0.00009 1.91182 A33 1.90622 0.00001 0.00003 0.00006 0.00008 1.90630 A34 1.93464 0.00000 -0.00001 -0.00005 -0.00006 1.93458 A35 1.93700 0.00000 0.00001 -0.00005 -0.00005 1.93695 A36 1.86466 0.00000 -0.00003 0.00005 0.00001 1.86467 A37 1.89753 0.00010 0.00003 0.00049 0.00052 1.89805 A38 1.89753 0.00010 0.00003 0.00049 0.00052 1.89805 A39 1.88572 -0.00013 -0.00014 -0.00035 -0.00048 1.88524 A40 1.92906 0.00002 0.00002 0.00005 0.00007 1.92912 A41 1.89900 0.00005 0.00010 0.00008 0.00018 1.89918 A42 1.92906 0.00002 0.00002 0.00005 0.00007 1.92912 A43 1.89900 0.00005 0.00010 0.00008 0.00018 1.89918 A44 1.92120 -0.00002 -0.00009 0.00008 -0.00002 1.92118 A45 2.12093 -0.00002 0.00007 -0.00018 -0.00010 2.12082 A46 1.99743 0.00000 -0.00001 -0.00007 -0.00008 1.99735 A47 2.16483 0.00002 -0.00006 0.00025 0.00019 2.16501 A48 1.99743 0.00000 -0.00001 -0.00007 -0.00008 1.99735 A49 2.12093 -0.00002 0.00007 -0.00018 -0.00010 2.12082 A50 2.16483 0.00002 -0.00006 0.00025 0.00019 2.16501 D1 -1.03108 -0.00002 -0.00024 0.00015 -0.00009 -1.03117 D2 3.10400 -0.00001 0.00001 -0.00001 0.00000 3.10400 D3 1.06087 0.00004 0.00010 0.00038 0.00048 1.06135 D4 1.06483 -0.00002 -0.00025 0.00012 -0.00013 1.06470 D5 -1.08326 -0.00001 0.00000 -0.00005 -0.00005 -1.08331 D6 -3.12640 0.00004 0.00009 0.00035 0.00044 -3.12596 D7 3.09408 0.00000 -0.00020 0.00031 0.00011 3.09419 D8 0.94598 0.00001 0.00005 0.00015 0.00020 0.94618 D9 -1.09715 0.00006 0.00014 0.00054 0.00068 -1.09647 D10 1.08152 0.00000 0.00002 0.00002 0.00003 1.08156 D11 -1.04204 0.00000 0.00002 0.00007 0.00009 -1.04195 D12 -3.07866 -0.00001 0.00004 -0.00006 -0.00002 -3.07868 D13 -3.12050 0.00000 0.00001 0.00003 0.00004 -3.12046 D14 1.03912 0.00001 0.00002 0.00009 0.00010 1.03922 D15 -0.99750 0.00000 0.00003 -0.00004 -0.00001 -0.99751 D16 -0.95479 0.00001 0.00001 -0.00002 -0.00001 -0.95480 D17 -3.07835 0.00001 0.00002 0.00004 0.00005 -3.07830 D18 1.16821 0.00000 0.00003 -0.00009 -0.00006 1.16815 D19 2.14390 0.00000 -0.00002 0.00004 0.00003 2.14392 D20 -0.99673 0.00000 -0.00006 -0.00012 -0.00018 -0.99692 D21 0.01530 0.00001 0.00002 0.00015 0.00017 0.01547 D22 -3.12533 0.00000 -0.00002 -0.00002 -0.00004 -3.12537 D23 -2.13454 0.00000 0.00002 0.00018 0.00020 -2.13434 D24 1.00802 0.00000 -0.00002 0.00001 -0.00001 1.00801 D25 -3.10401 0.00001 -0.00001 0.00001 0.00001 -3.10401 D26 1.03108 0.00002 0.00024 -0.00015 0.00009 1.03117 D27 -1.06088 -0.00004 -0.00010 -0.00038 -0.00048 -1.06136 D28 1.08326 0.00001 0.00000 0.00005 0.00005 1.08330 D29 -1.06484 0.00002 0.00025 -0.00011 0.00013 -1.06471 D30 3.12639 -0.00004 -0.00009 -0.00034 -0.00044 3.12595 D31 -0.94599 -0.00001 -0.00005 -0.00014 -0.00019 -0.94618 D32 -3.09409 0.00000 0.00020 -0.00031 -0.00011 -3.09419 D33 1.09714 -0.00006 -0.00014 -0.00054 -0.00068 1.09647 D34 1.04203 0.00000 -0.00002 -0.00007 -0.00009 1.04194 D35 3.07865 0.00001 -0.00004 0.00006 0.00002 3.07868 D36 -1.08153 0.00000 -0.00002 -0.00001 -0.00003 -1.08156 D37 -1.03913 -0.00001 -0.00002 -0.00008 -0.00010 -1.03923 D38 0.99749 0.00000 -0.00003 0.00004 0.00001 0.99751 D39 3.12049 0.00000 -0.00001 -0.00003 -0.00004 3.12046 D40 3.07834 -0.00001 -0.00002 -0.00003 -0.00005 3.07829 D41 -1.16822 0.00000 -0.00003 0.00009 0.00006 -1.16816 D42 0.95478 -0.00001 -0.00001 0.00002 0.00001 0.95479 D43 0.99673 0.00000 0.00006 0.00012 0.00018 0.99692 D44 -2.14390 0.00000 0.00002 -0.00004 -0.00003 -2.14392 D45 3.12533 0.00000 0.00002 0.00002 0.00004 3.12537 D46 -0.01530 -0.00001 -0.00002 -0.00014 -0.00017 -0.01547 D47 -1.00802 0.00000 0.00002 -0.00001 0.00001 -1.00801 D48 2.13454 0.00000 -0.00002 -0.00018 -0.00020 2.13434 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.12054 -0.00001 -0.00023 0.00008 -0.00014 2.12039 D51 -2.13814 0.00004 0.00013 0.00045 0.00058 -2.13756 D52 -2.12052 0.00001 0.00023 -0.00009 0.00014 -2.12038 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 2.02452 0.00005 0.00036 0.00037 0.00072 2.02524 D55 2.13815 -0.00004 -0.00013 -0.00045 -0.00058 2.13757 D56 -2.02450 -0.00005 -0.00036 -0.00037 -0.00073 -2.02523 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 1.86345 -0.00002 -0.00025 0.00011 -0.00015 1.86330 D59 -2.30694 0.00000 -0.00017 0.00016 -0.00001 -2.30696 D60 -0.22574 0.00000 -0.00016 0.00039 0.00023 -0.22551 D61 -1.86347 0.00002 0.00025 -0.00010 0.00015 -1.86332 D62 0.22572 0.00000 0.00016 -0.00039 -0.00023 0.22550 D63 2.30693 0.00000 0.00017 -0.00015 0.00002 2.30694 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10970 0.00000 0.00001 0.00001 0.00002 2.10972 D66 -2.10432 0.00000 -0.00003 0.00001 -0.00003 -2.10435 D67 -2.10969 0.00000 -0.00001 -0.00001 -0.00003 -2.10971 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.06917 -0.00001 -0.00005 -0.00001 -0.00005 2.06911 D70 2.10434 0.00000 0.00003 -0.00001 0.00002 2.10436 D71 -2.06915 0.00001 0.00005 0.00000 0.00005 -2.06910 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 0.37700 -0.00003 0.00024 -0.00075 -0.00051 0.37649 D74 -1.73569 0.00001 0.00030 -0.00063 -0.00033 -1.73601 D75 2.43603 -0.00002 0.00034 -0.00081 -0.00047 2.43556 D76 -0.37700 0.00003 -0.00024 0.00075 0.00051 -0.37649 D77 1.73569 -0.00001 -0.00030 0.00062 0.00033 1.73602 D78 -2.43602 0.00002 -0.00034 0.00080 0.00046 -2.43556 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14060 0.00000 0.00004 0.00017 0.00021 3.14082 D81 -3.14060 0.00000 -0.00004 -0.00017 -0.00022 -3.14082 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.152006D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5494 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5494 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(2,22) 1.5111 -DE/DX = 0.0 ! ! R9 R(3,4) 1.097 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5537 -DE/DX = -0.0001 ! ! R11 R(3,15) 1.4249 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.097 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4249 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5561 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0941 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4136 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4136 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0997 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0867 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3388 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0867 -DE/DX = 0.0 ! ! A1 A(3,1,8) 109.7834 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.0694 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.8448 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.0763 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.5868 -DE/DX = 0.0 ! ! A6 A(12,1,20) 108.2438 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.7834 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.0694 -DE/DX = 0.0 ! ! A9 A(5,2,22) 108.8447 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.0763 -DE/DX = 0.0 ! ! A11 A(7,2,22) 112.5867 -DE/DX = 0.0 ! ! A12 A(9,2,22) 108.2439 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.3529 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5246 -DE/DX = 0.0 ! ! A15 A(1,3,15) 113.7856 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9974 -DE/DX = 0.0 ! ! A17 A(4,3,15) 107.2294 -DE/DX = 0.0001 ! ! A18 A(5,3,15) 104.9273 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5246 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.353 -DE/DX = 0.0 ! ! A21 A(2,5,16) 113.7854 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9973 -DE/DX = 0.0 ! ! A23 A(3,5,16) 104.9273 -DE/DX = 0.0 ! ! A24 A(6,5,16) 107.2296 -DE/DX = 0.0001 ! ! A25 A(2,9,10) 109.5343 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.2186 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.3752 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.837 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.8468 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.982 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.3752 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.5344 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.2185 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.8469 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.982 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.837 -DE/DX = 0.0 ! ! A37 A(3,15,17) 108.7205 -DE/DX = 0.0001 ! ! A38 A(5,16,17) 108.7205 -DE/DX = 0.0001 ! ! A39 A(15,17,16) 108.044 -DE/DX = -0.0001 ! ! A40 A(15,17,18) 110.5269 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.8047 -DE/DX = 0.0 ! ! A42 A(16,17,18) 110.5267 -DE/DX = 0.0 ! ! A43 A(16,17,19) 108.8047 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.0766 -DE/DX = 0.0 ! ! A45 A(1,20,21) 121.5202 -DE/DX = 0.0 ! ! A46 A(1,20,22) 114.4441 -DE/DX = 0.0 ! ! A47 A(21,20,22) 124.0356 -DE/DX = 0.0 ! ! A48 A(2,22,20) 114.4441 -DE/DX = 0.0 ! ! A49 A(2,22,23) 121.5202 -DE/DX = 0.0 ! ! A50 A(20,22,23) 124.0356 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.0768 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.8463 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 60.7834 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.0104 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -62.0665 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -179.1294 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 177.2775 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.2006 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -62.8623 -DE/DX = 0.0001 ! ! D10 D(3,1,12,9) 61.9668 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -59.7045 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -176.3943 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7915 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.5372 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1526 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -54.7053 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.3765 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 66.9337 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 122.8363 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -57.1087 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) 0.8766 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -179.0684 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -122.3 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 57.7551 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.8467 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.0764 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -60.7838 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 62.066 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.0109 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 179.1289 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -54.2012 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) -177.278 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 62.8617 -DE/DX = -0.0001 ! ! D34 D(5,2,9,10) 59.7041 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 176.3939 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.9671 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.5376 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1522 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7912 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 176.376 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -66.9342 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 54.7048 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 57.1086 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -122.8362 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 179.0681 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -0.8766 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -57.7552 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 122.3 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0004 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.4978 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) -122.5062 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.497 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0004 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) 115.9965 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) 122.5072 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) -115.9955 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) 0.0006 -DE/DX = 0.0 ! ! D58 D(1,3,15,17) 106.7679 -DE/DX = 0.0 ! ! D59 D(4,3,15,17) -132.1781 -DE/DX = 0.0 ! ! D60 D(5,3,15,17) -12.9341 -DE/DX = 0.0 ! ! D61 D(2,5,16,17) -106.7689 -DE/DX = 0.0 ! ! D62 D(3,5,16,17) 12.9331 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 132.1772 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.0003 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.8769 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.5689 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.8762 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0004 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5546 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.5697 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5537 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0005 -DE/DX = 0.0 ! ! D73 D(3,15,17,16) 21.6006 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -99.4475 -DE/DX = 0.0 ! ! D75 D(3,15,17,19) 139.5742 -DE/DX = 0.0 ! ! D76 D(5,16,17,15) -21.6002 -DE/DX = 0.0 ! ! D77 D(5,16,17,18) 99.448 -DE/DX = 0.0 ! ! D78 D(5,16,17,19) -139.5737 -DE/DX = 0.0 ! ! D79 D(1,20,22,2) 0.0001 -DE/DX = 0.0 ! ! D80 D(1,20,22,23) 179.9433 -DE/DX = 0.0 ! ! D81 D(21,20,22,2) -179.9432 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.365682 -0.727196 0.000622 2 6 0 -4.365689 -3.316599 0.000600 3 6 0 -3.194081 -1.245019 -0.871075 4 1 0 -3.285431 -0.834105 -1.884130 5 6 0 -3.194081 -2.798768 -0.871084 6 1 0 -3.285424 -3.209669 -1.884145 7 1 0 -4.346763 -4.409834 0.034718 8 1 0 -4.346749 0.366038 0.034759 9 6 0 -5.668796 -2.799952 -0.677750 10 1 0 -5.729202 -3.190492 -1.701580 11 1 0 -6.535802 -3.191738 -0.137448 12 6 0 -5.668794 -1.243824 -0.677732 13 1 0 -5.729206 -0.853261 -1.701553 14 1 0 -6.535795 -0.852048 -0.137414 15 8 0 -1.907340 -0.877970 -0.381174 16 8 0 -1.907347 -3.165825 -0.381174 17 6 0 -1.290157 -2.021898 0.174445 18 1 0 -1.392670 -2.021899 1.269337 19 1 0 -0.229492 -2.021901 -0.104363 20 6 0 -4.266689 -1.352500 1.372680 21 1 0 -4.200992 -0.744276 2.270819 22 6 0 -4.266694 -2.691320 1.372668 23 1 0 -4.201003 -3.299560 2.270797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589404 0.000000 3 C 1.549402 2.534548 0.000000 4 H 2.175008 3.298779 1.097030 0.000000 5 C 2.534547 1.549402 1.553749 2.212353 0.000000 6 H 3.298783 2.175010 2.212353 2.375564 1.097030 7 H 3.682845 1.093931 3.487864 4.194549 2.178230 8 H 1.093931 3.682845 2.178229 2.499775 3.487863 9 C 2.540594 1.557295 2.929063 3.316675 2.482255 10 H 3.290062 2.184602 3.301733 3.399691 2.696295 11 H 3.286709 2.178081 3.936373 4.378841 3.443798 12 C 1.557296 2.540593 2.482255 2.702533 2.929068 13 H 2.184603 3.290066 2.696299 2.450660 3.301747 14 H 2.178080 3.286703 3.443797 3.690014 3.936374 15 O 2.492377 3.483697 1.424931 2.039592 2.363298 16 O 3.483689 2.492374 2.363299 3.097565 1.424930 17 C 3.341455 3.341463 2.306855 3.103176 2.306856 18 H 3.482053 3.482067 2.903444 3.864939 2.903448 19 H 4.335360 4.335365 3.159142 3.730575 3.159141 20 C 1.511075 2.397935 2.489272 3.440699 2.876917 21 H 2.276227 3.434803 3.337082 4.255576 3.886690 22 C 2.397935 1.511075 2.876921 3.875417 2.489271 23 H 3.434803 2.276227 3.886694 4.917332 3.337080 6 7 8 9 10 6 H 0.000000 7 H 2.499774 0.000000 8 H 4.194553 4.775872 0.000000 9 C 2.702539 2.201613 3.504136 0.000000 10 H 2.450662 2.532324 4.192249 1.097451 0.000000 11 H 3.690017 2.511034 4.180835 1.094131 1.759863 12 C 3.316689 3.504136 2.201613 1.556128 2.200325 13 H 3.399715 4.192254 2.532322 2.200325 2.337231 14 H 4.378853 4.180829 2.511035 2.199541 2.926692 15 O 3.097557 4.312518 2.769706 4.234445 4.658095 16 O 2.039593 2.769706 4.312509 3.790820 4.043594 17 C 3.103173 3.881315 3.881303 4.528144 4.958851 18 H 3.864940 3.994143 3.994123 4.762538 5.384930 19 H 3.730568 4.761669 4.761661 5.524506 5.844956 20 C 3.875418 3.338240 2.179407 2.874941 3.868880 21 H 4.917331 4.296244 2.500802 3.882565 4.909109 22 C 3.440699 2.179407 3.338240 2.486344 3.440800 23 H 4.255574 2.500801 4.296244 3.331359 4.257590 11 12 13 14 15 11 H 0.000000 12 C 2.199541 0.000000 13 H 2.926687 1.097451 0.000000 14 H 2.339690 1.094131 1.759863 0.000000 15 O 5.180307 3.790822 4.043596 4.634941 0.000000 16 O 4.634940 4.234444 4.658106 5.180300 2.287855 17 C 5.383549 4.528142 4.958855 5.383542 1.413577 18 H 5.458880 4.762533 5.384928 5.458868 2.073077 19 H 6.413982 5.524506 5.844963 6.413977 2.049482 20 C 3.288185 2.486343 3.440800 2.771223 2.977869 21 H 4.152247 3.331358 4.257588 3.355966 3.508814 22 C 2.771230 2.874938 3.868881 3.288174 3.454092 23 H 3.355973 3.882562 4.909109 4.152234 4.261213 16 17 18 19 20 16 O 0.000000 17 C 1.413579 0.000000 18 H 2.073076 1.099681 0.000000 19 H 2.049484 1.096697 1.800010 0.000000 20 C 3.454076 3.277744 2.952754 4.350714 0.000000 21 H 4.261194 3.807895 3.243757 4.800690 1.086695 22 C 2.977858 3.277750 2.952765 4.350718 1.338820 23 H 3.508802 3.807905 3.243774 4.800697 2.145220 21 22 23 21 H 0.000000 22 C 2.145220 0.000000 23 H 2.555283 1.086695 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 -0.731359 1.294701 0.107829 2 6 0 -0.731367 -1.294702 0.107810 3 6 0 0.440789 0.776877 -0.763132 4 1 0 0.350074 1.187789 -1.776245 5 6 0 0.440788 -0.776872 -0.763139 6 1 0 0.350081 -1.187774 -1.776256 7 1 0 -0.712462 -2.387937 0.141942 8 1 0 -0.712448 2.387935 0.141976 9 6 0 -2.034047 -0.778056 -0.571358 10 1 0 -2.093810 -1.168597 -1.595226 11 1 0 -2.901392 -1.169841 -0.031600 12 6 0 -2.034045 0.778072 -0.571343 13 1 0 -2.093815 1.168633 -1.595202 14 1 0 -2.901385 1.169849 -0.031569 15 8 0 1.727221 1.143927 -0.272424 16 8 0 1.727214 -1.143928 -0.272421 17 6 0 2.344056 -0.000001 0.283584 18 1 0 2.240856 0.000000 1.378412 19 1 0 3.404896 -0.000003 0.005442 20 6 0 -0.633228 0.669399 1.479949 21 1 0 -0.568095 1.277624 2.378129 22 6 0 -0.633233 -0.669421 1.479940 23 1 0 -0.568105 -1.277659 2.378111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403472 1.1621851 1.0591462 ********************************************************************** 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 -- -19.14803 -19.14802 -10.27030 -10.23771 -10.23753 Alpha occ. eigenvalues -- -10.19235 -10.19233 -10.18891 -10.18873 -10.18222 Alpha occ. eigenvalues -- -10.18137 -1.07902 -0.98868 -0.86324 -0.75194 Alpha occ. eigenvalues -- -0.75089 -0.74207 -0.63943 -0.61383 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49919 -0.49715 -0.48280 Alpha occ. eigenvalues -- -0.46345 -0.43810 -0.42533 -0.41011 -0.40011 Alpha occ. eigenvalues -- -0.39242 -0.38057 -0.37711 -0.34872 -0.34500 Alpha occ. eigenvalues -- -0.32563 -0.30907 -0.30234 -0.26203 -0.25766 Alpha occ. eigenvalues -- -0.23215 Alpha virt. eigenvalues -- 0.01744 0.07617 0.09735 0.11674 0.12689 Alpha virt. eigenvalues -- 0.13947 0.14528 0.14553 0.16192 0.16356 Alpha virt. eigenvalues -- 0.16520 0.18419 0.18543 0.19509 0.20675 Alpha virt. eigenvalues -- 0.21156 0.22473 0.22836 0.23841 0.23981 Alpha virt. eigenvalues -- 0.25683 0.28425 0.31691 0.34487 0.41232 Alpha virt. eigenvalues -- 0.41447 0.48273 0.50706 0.52720 0.53565 Alpha virt. eigenvalues -- 0.54081 0.55990 0.56469 0.58140 0.59631 Alpha virt. eigenvalues -- 0.60765 0.61679 0.63709 0.63896 0.65525 Alpha virt. eigenvalues -- 0.68618 0.68651 0.70837 0.73033 0.75263 Alpha virt. eigenvalues -- 0.79415 0.80298 0.81778 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84183 0.85429 0.85608 0.85731 0.87662 Alpha virt. eigenvalues -- 0.88864 0.88945 0.89934 0.91899 0.93155 Alpha virt. eigenvalues -- 0.94841 0.96234 0.96421 0.97729 1.00856 Alpha virt. eigenvalues -- 1.07022 1.10723 1.10832 1.14718 1.17848 Alpha virt. eigenvalues -- 1.19560 1.21593 1.27193 1.28477 1.30083 Alpha virt. eigenvalues -- 1.38542 1.39294 1.47922 1.49591 1.50320 Alpha virt. eigenvalues -- 1.56635 1.61876 1.63639 1.68115 1.70713 Alpha virt. eigenvalues -- 1.70800 1.71241 1.74659 1.74980 1.76167 Alpha virt. eigenvalues -- 1.79882 1.83474 1.85156 1.86538 1.87798 Alpha virt. eigenvalues -- 1.92810 1.95729 1.95917 1.99925 2.01301 Alpha virt. eigenvalues -- 2.02649 2.04330 2.04609 2.05976 2.11053 Alpha virt. eigenvalues -- 2.11783 2.13714 2.21836 2.22229 2.24546 Alpha virt. eigenvalues -- 2.25077 2.28210 2.28516 2.31065 2.36401 Alpha virt. eigenvalues -- 2.41727 2.42051 2.44678 2.45439 2.48367 Alpha virt. eigenvalues -- 2.49436 2.54688 2.58980 2.63033 2.66712 Alpha virt. eigenvalues -- 2.67458 2.69659 2.69981 2.70304 2.74311 Alpha virt. eigenvalues -- 2.81926 2.84353 2.87854 2.88805 2.93753 Alpha virt. eigenvalues -- 2.97032 3.14561 4.02846 4.18211 4.20472 Alpha virt. eigenvalues -- 4.27534 4.29382 4.41852 4.42178 4.56472 Alpha virt. eigenvalues -- 4.57007 4.72375 4.98100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14803 -19.14802 -10.27030 -10.23771 -10.23753 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00559 7 3PX -0.00019 -0.00029 -0.00020 0.00182 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00047 0.00144 9 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00559 22 3PX 0.00016 -0.00030 -0.00020 0.00182 0.00267 23 3PY 0.00004 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70240 -0.70238 32 2S 0.00012 0.00017 -0.00039 0.03514 -0.03644 33 2PX 0.00027 0.00019 0.00002 0.00042 -0.00029 34 2PY 0.00010 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 36 3S -0.00161 -0.00114 0.00121 -0.01054 0.02513 37 3PX -0.00144 -0.00069 0.00080 0.00035 -0.00035 38 3PY -0.00031 -0.00040 -0.00052 -0.00067 -0.00478 39 3PZ -0.00047 -0.00005 0.00087 -0.00144 0.00403 40 4XX 0.00018 0.00010 0.00012 -0.00611 0.00583 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00574 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 47 2S 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0.00000 0.00000 174 2S 0.01027 0.00000 0.02432 0.00000 -0.00047 175 2PX 0.00000 0.05444 0.00000 0.00000 0.00000 176 2PY 0.03326 0.00000 0.01492 0.00000 -0.00101 177 2PZ 0.00000 0.00000 0.00000 0.00677 0.00000 178 3S -0.01074 0.00000 0.01290 0.00000 -0.00076 179 3PX 0.00000 0.09148 0.00000 0.00000 0.00000 180 3PY 0.01290 0.00000 0.00081 0.00000 -0.00068 181 3PZ 0.00000 0.00000 0.00000 0.00882 0.00000 182 4XX -0.00076 0.00000 -0.00068 0.00000 0.00002 183 4YY 0.00356 0.00000 0.00071 0.00000 -0.00007 184 4ZZ -0.00208 0.00000 -0.00195 0.00000 0.00001 185 4XY 0.00000 0.00166 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 188 23 H 1S -0.00327 0.00001 -0.00369 -0.00026 0.00000 189 2S -0.01078 0.00001 -0.01357 -0.00215 0.00011 166 167 168 169 170 166 4YY 0.00087 167 4ZZ -0.00017 0.00126 168 4XY 0.00000 0.00000 0.00068 169 4XZ 0.00000 0.00000 0.00000 0.00030 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 171 21 H 1S -0.00052 0.00256 0.00002 0.00003 0.00388 172 2S -0.00071 0.00263 0.00000 0.00001 0.00086 173 22 C 1S -0.00032 0.00000 0.00000 0.00000 0.00000 174 2S 0.00361 -0.00078 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00276 0.00000 0.00000 176 2PY 0.00208 -0.00178 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00271 178 3S 0.00356 -0.00208 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00166 0.00000 0.00000 180 3PY 0.00071 -0.00195 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 182 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 183 4YY -0.00004 -0.00001 0.00000 0.00000 0.00000 184 4ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00041 188 23 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 189 2S -0.00018 0.00025 0.00000 0.00000 0.00039 171 172 173 174 175 171 21 H 1S 0.21555 172 2S 0.11156 0.15352 173 22 C 1S 0.00000 0.00021 2.05401 174 2S -0.00019 -0.00271 -0.01372 0.32541 175 2PX 0.00000 -0.00001 0.00000 0.00000 0.33892 176 2PY -0.00062 -0.00808 0.00000 0.00000 0.00000 177 2PZ -0.00014 -0.00250 0.00000 0.00000 0.00000 178 3S -0.00327 -0.01078 -0.03117 0.21194 0.00000 179 3PX 0.00001 0.00001 0.00000 0.00000 0.13289 180 3PY -0.00369 -0.01357 0.00000 0.00000 0.00000 181 3PZ -0.00026 -0.00216 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00011 -0.00086 -0.01125 0.00000 183 4YY 0.00002 -0.00018 -0.00138 -0.00113 0.00000 184 4ZZ 0.00001 0.00025 -0.00149 0.00043 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00009 0.00039 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00081 -0.00206 0.03213 0.00036 189 2S -0.00081 -0.00512 -0.00147 0.01443 0.00023 176 177 178 179 180 176 2PY 0.42650 177 2PZ 0.00000 0.40320 178 3S 0.00000 0.00000 0.26070 179 3PX 0.00000 0.00000 0.00000 0.16359 180 3PY 0.07770 0.00000 0.00000 0.00000 0.05539 181 3PZ 0.00000 0.07430 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00740 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00149 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00156 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03121 0.06616 0.04396 0.00013 0.01313 189 2S 0.01924 0.04287 0.03311 0.00012 0.00976 181 182 183 184 185 181 3PZ 0.05078 182 4XX 0.00000 0.00091 183 4YY 0.00000 0.00004 0.00087 184 4ZZ 0.00000 0.00003 -0.00017 0.00126 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00068 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02927 -0.00071 -0.00051 0.00256 0.00002 189 2S 0.02796 -0.00075 -0.00071 0.00263 0.00000 186 187 188 189 186 4XZ 0.00030 187 4YZ 0.00000 0.00167 188 23 H 1S 0.00003 0.00388 0.21555 189 2S 0.00001 0.00086 0.11156 0.15352 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68138 3 2PX 0.68367 4 2PY 0.72317 5 2PZ 0.69255 6 3S 0.58894 7 3PX 0.23191 8 3PY 0.29441 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99291 17 2S 0.68138 18 2PX 0.68367 19 2PY 0.72317 20 2PZ 0.69255 21 3S 0.58894 22 3PX 0.23191 23 3PY 0.29441 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60439 34 2PY 0.70765 35 2PZ 0.71348 36 3S 0.48198 37 3PX 0.13248 38 3PY 0.23489 39 3PZ 0.25939 40 4XX 0.00638 41 4YY -0.00086 42 4ZZ 0.00667 43 4XY 0.01078 44 4XZ 0.01508 45 4YZ 0.00783 46 4 H 1S 0.53917 47 2S 0.32741 48 5 C 1S 1.99261 49 2S 0.69756 50 2PX 0.60439 51 2PY 0.70765 52 2PZ 0.71348 53 3S 0.48198 54 3PX 0.13248 55 3PY 0.23489 56 3PZ 0.25939 57 4XX 0.00638 58 4YY -0.00086 59 4ZZ 0.00667 60 4XY 0.01078 61 4XZ 0.01508 62 4YZ 0.00783 63 6 H 1S 0.53917 64 2S 0.32741 65 7 H 1S 0.53453 66 2S 0.33359 67 8 H 1S 0.53453 68 2S 0.33359 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68292 73 2PZ 0.71297 74 3S 0.59661 75 3PX 0.29641 76 3PY 0.27495 77 3PZ 0.31775 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00709 82 4XZ 0.00686 83 4YZ 0.00696 84 10 H 1S 0.53120 85 2S 0.33291 86 11 H 1S 0.53091 87 2S 0.32220 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68292 92 2PZ 0.71297 93 3S 0.59661 94 3PX 0.29641 95 3PY 0.27495 96 3PZ 0.31775 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00709 101 4XZ 0.00686 102 4YZ 0.00696 103 13 H 1S 0.53120 104 2S 0.33291 105 14 H 1S 0.53091 106 2S 0.32220 107 15 O 1S 1.99232 108 2S 0.89339 109 2PX 0.87748 110 2PY 0.96180 111 2PZ 1.07851 112 3S 1.01991 113 3PX 0.47574 114 3PY 0.56535 115 3PZ 0.63497 116 4XX 0.00630 117 4YY -0.00267 118 4ZZ -0.01086 119 4XY 0.00775 120 4XZ 0.00335 121 4YZ 0.00529 122 16 O 1S 1.99232 123 2S 0.89339 124 2PX 0.87749 125 2PY 0.96180 126 2PZ 1.07851 127 3S 1.01991 128 3PX 0.47574 129 3PY 0.56535 130 3PZ 0.63497 131 4XX 0.00630 132 4YY -0.00267 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70944 139 2PX 0.71862 140 2PY 0.53875 141 2PZ 0.73198 142 3S 0.44131 143 3PX 0.23078 144 3PY 0.10524 145 3PZ 0.24284 146 4XX 0.01304 147 4YY 0.00461 148 4ZZ 0.01385 149 4XY 0.01901 150 4XZ 0.00720 151 4YZ 0.02014 152 18 H 1S 0.54249 153 2S 0.33103 154 19 H 1S 0.54209 155 2S 0.31903 156 20 C 1S 1.99210 157 2S 0.70554 158 2PX 0.57242 159 2PY 0.76833 160 2PZ 0.71952 161 3S 0.52508 162 3PX 0.42262 163 3PY 0.19652 164 3PZ 0.20268 165 4XX -0.02404 166 4YY 0.00292 167 4ZZ 0.00779 168 4XY 0.00574 169 4XZ 0.00253 170 4YZ 0.01428 171 21 H 1S 0.53061 172 2S 0.33830 173 22 C 1S 1.99210 174 2S 0.70554 175 2PX 0.57242 176 2PY 0.76833 177 2PZ 0.71952 178 3S 0.52508 179 3PX 0.42262 180 3PY 0.19652 181 3PZ 0.20268 182 4XX -0.02404 183 4YY 0.00292 184 4ZZ 0.00779 185 4XY 0.00574 186 4XZ 0.00253 187 4YZ 0.01428 188 23 H 1S 0.53061 189 2S 0.33830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082491 0.007962 0.343114 -0.064657 -0.048114 0.002842 2 C 0.007962 5.082491 -0.048114 0.002841 0.343115 -0.064657 3 C 0.343114 -0.048114 4.892686 0.365769 0.331173 -0.034766 4 H -0.064657 0.002841 0.365769 0.627257 -0.034765 -0.005582 5 C -0.048114 0.343115 0.331173 -0.034765 4.892685 0.365769 6 H 0.002842 -0.064657 -0.034766 -0.005582 0.365769 0.627258 7 H 0.000147 0.369221 0.005478 -0.000193 -0.037268 -0.003929 8 H 0.369221 0.000147 -0.037268 -0.003929 0.005478 -0.000193 9 C -0.043884 0.327529 -0.016242 0.000490 -0.033779 0.000149 10 H 0.001134 -0.036329 0.001434 -0.000442 -0.005201 0.006536 11 H 0.001517 -0.025581 0.000220 0.000020 0.003782 -0.000229 12 C 0.327528 -0.043884 -0.033779 0.000149 -0.016242 0.000490 13 H -0.036328 0.001134 -0.005201 0.006536 0.001434 -0.000442 14 H -0.025581 0.001517 0.003782 -0.000229 0.000220 0.000020 15 O -0.049793 0.000025 0.246314 -0.041703 -0.036395 0.002300 16 O 0.000025 -0.049794 -0.036395 0.002300 0.246313 -0.041703 17 C 0.000396 0.000396 -0.059664 0.006322 -0.059664 0.006322 18 H 0.002658 0.002658 0.001217 -0.000527 0.001217 -0.000527 19 H -0.000443 -0.000443 0.003269 0.000257 0.003269 0.000257 20 C 0.360489 -0.045453 -0.026669 0.005956 -0.028420 0.000870 21 H -0.042699 0.005444 0.002310 -0.000173 0.000062 0.000019 22 C -0.045453 0.360488 -0.028420 0.000870 -0.026669 0.005956 23 H 0.005444 -0.042699 0.000062 0.000019 0.002310 -0.000173 7 8 9 10 11 12 1 C 0.000147 0.369221 -0.043884 0.001134 0.001517 0.327528 2 C 0.369221 0.000147 0.327529 -0.036329 -0.025581 -0.043884 3 C 0.005478 -0.037268 -0.016242 0.001434 0.000220 -0.033779 4 H -0.000193 -0.003929 0.000490 -0.000442 0.000020 0.000149 5 C -0.037268 0.005478 -0.033779 -0.005201 0.003782 -0.016242 6 H -0.003929 -0.000193 0.000149 0.006536 -0.000229 0.000490 7 H 0.606787 0.000001 -0.036546 -0.001858 -0.002561 0.005285 8 H 0.000001 0.606787 0.005285 -0.000157 -0.000133 -0.036546 9 C -0.036546 0.005285 5.111675 0.360614 0.367217 0.351557 10 H -0.001858 -0.000157 0.360614 0.605938 -0.036776 -0.032465 11 H -0.002561 -0.000133 0.367217 -0.036776 0.583382 -0.030261 12 C 0.005285 -0.036546 0.351557 -0.032465 -0.030261 5.111675 13 H -0.000157 -0.001858 -0.032465 -0.008674 0.004276 0.360614 14 H -0.000133 -0.002561 -0.030261 0.004276 -0.009857 0.367216 15 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002808 16 O 0.000432 -0.000065 0.002808 0.000069 -0.000061 0.000215 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H 0.000091 0.000091 -0.000087 -0.000003 0.000001 -0.000087 19 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 20 C 0.006230 -0.036682 -0.030784 0.000968 0.002202 -0.029921 21 H -0.000137 -0.005657 -0.000115 0.000018 -0.000009 0.003026 22 C -0.036682 0.006230 -0.029920 0.005208 -0.004543 -0.030784 23 H -0.005657 -0.000137 0.003026 -0.000170 0.000506 -0.000115 13 14 15 16 17 18 1 C -0.036328 -0.025581 -0.049793 0.000025 0.000396 0.002658 2 C 0.001134 0.001517 0.000025 -0.049794 0.000396 0.002658 3 C -0.005201 0.003782 0.246314 -0.036395 -0.059664 0.001217 4 H 0.006536 -0.000229 -0.041703 0.002300 0.006322 -0.000527 5 C 0.001434 0.000220 -0.036395 0.246313 -0.059664 0.001217 6 H -0.000442 0.000020 0.002300 -0.041703 0.006322 -0.000527 7 H -0.000157 -0.000133 -0.000065 0.000432 -0.000365 0.000091 8 H -0.001858 -0.002561 0.000432 -0.000065 -0.000365 0.000091 9 C -0.032465 -0.030261 0.000215 0.002808 -0.000047 -0.000087 10 H -0.008674 0.004276 0.000001 0.000069 -0.000008 -0.000003 11 H 0.004276 -0.009857 0.000001 -0.000061 0.000002 0.000001 12 C 0.360614 0.367216 0.002808 0.000215 -0.000047 -0.000087 13 H 0.605938 -0.036775 0.000069 0.000001 -0.000008 -0.000003 14 H -0.036775 0.583382 -0.000061 0.000001 0.000002 0.000001 15 O 0.000069 -0.000061 8.247580 -0.048660 0.264763 -0.049659 16 O 0.000001 0.000001 -0.048660 8.247582 0.264762 -0.049659 17 C -0.000008 0.000002 0.264763 0.264762 4.639988 0.358846 18 H -0.000003 0.000001 -0.049659 -0.049659 0.358846 0.673603 19 H 0.000000 0.000000 -0.034044 -0.034044 0.365001 -0.069794 20 C 0.005208 -0.004543 0.005338 -0.000929 0.001152 0.001425 21 H -0.000170 0.000506 0.000132 -0.000027 -0.000082 0.000313 22 C 0.000968 0.002202 -0.000929 0.005339 0.001152 0.001425 23 H 0.000018 -0.000009 -0.000027 0.000132 -0.000082 0.000313 19 20 21 22 23 1 C -0.000443 0.360489 -0.042699 -0.045453 0.005444 2 C -0.000443 -0.045453 0.005444 0.360488 -0.042699 3 C 0.003269 -0.026669 0.002310 -0.028420 0.000062 4 H 0.000257 0.005956 -0.000173 0.000870 0.000019 5 C 0.003269 -0.028420 0.000062 -0.026669 0.002310 6 H 0.000257 0.000870 0.000019 0.005956 -0.000173 7 H -0.000004 0.006230 -0.000137 -0.036682 -0.005657 8 H -0.000004 -0.036682 -0.005657 0.006230 -0.000137 9 C 0.000014 -0.030784 -0.000115 -0.029920 0.003026 10 H 0.000000 0.000968 0.000018 0.005208 -0.000170 11 H 0.000000 0.002202 -0.000009 -0.004543 0.000506 12 C 0.000014 -0.029921 0.003026 -0.030784 -0.000115 13 H 0.000000 0.005208 -0.000170 0.000968 0.000018 14 H 0.000000 -0.004543 0.000506 0.002202 -0.000009 15 O -0.034044 0.005338 0.000132 -0.000929 -0.000027 16 O -0.034044 -0.000929 -0.000027 0.005339 0.000132 17 C 0.365001 0.001152 -0.000082 0.001152 -0.000082 18 H -0.069794 0.001425 0.000313 0.001425 0.000313 19 H 0.627093 0.000367 -0.000003 0.000367 -0.000003 20 C 0.000367 4.941817 0.367814 0.664689 -0.047085 21 H -0.000003 0.367814 0.592186 -0.047085 -0.006759 22 C 0.000367 0.664689 -0.047085 4.941817 0.367814 23 H -0.000003 -0.047085 -0.006759 0.367814 0.592185 Mulliken charges: 1 1 C -0.148017 2 C -0.148017 3 C 0.129691 4 H 0.133416 5 C 0.129691 6 H 0.133415 7 H 0.131885 8 H 0.131885 9 C -0.276445 10 H 0.135887 11 H 0.146885 12 C -0.276445 13 H 0.135887 14 H 0.146885 15 O -0.508641 16 O -0.508642 17 C 0.211229 18 H 0.126486 19 H 0.138874 20 C -0.114040 21 H 0.131085 22 C -0.114039 23 H 0.131085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016132 2 C -0.016132 3 C 0.263107 5 C 0.263107 9 C 0.006326 12 C 0.006327 15 O -0.508641 16 O -0.508642 17 C 0.476589 20 C 0.017045 22 C 0.017047 Electronic spatial extent (au): = 1343.2065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6771 Y= 0.0000 Z= 0.0903 Tot= 1.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8876 YY= -66.7210 ZZ= -62.1832 XY= 0.0000 XZ= 1.9512 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9570 YY= -1.7904 ZZ= 2.7474 XY= 0.0000 XZ= 1.9512 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3620 YYY= 0.0000 ZZZ= -1.2806 XYY= -6.8180 XXY= -0.0001 XXZ= 3.2956 XZZ= 5.0422 YZZ= 0.0000 YYZ= 1.6131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7073 YYYY= -445.6449 ZZZZ= -349.7195 XXXY= -0.0001 XXXZ= 5.4560 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3474 ZZZY= 0.0000 XXYY= -250.0622 XXZZ= -222.8359 YYZZ= -128.5913 XXYZ= 0.0000 YYXZ= -0.8330 ZZXY= 0.0000 N-N= 6.748826254368D+02 E-N=-2.515004778466D+03 KE= 4.960195837204D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148029 29.025979 2 O -19.148025 29.025872 3 O -10.270302 15.888437 4 O -10.237713 15.886681 5 O -10.237527 15.894761 6 O -10.192354 15.894567 7 O -10.192326 15.885564 8 O -10.188909 15.882882 9 O -10.188729 15.889441 10 O -10.182217 15.875096 11 O -10.181367 15.888672 12 O -1.079023 2.271048 13 O -0.988683 2.734564 14 O -0.863239 1.364024 15 O -0.751936 1.611494 16 O -0.750892 1.498554 17 O -0.742071 1.487987 18 O -0.639427 1.697280 19 O -0.613833 1.655547 20 O -0.594223 1.496419 21 O -0.592840 1.385357 22 O -0.528676 1.004445 23 O -0.499193 1.573067 24 O -0.497154 1.188631 25 O -0.482802 1.454768 26 O -0.463453 1.149295 27 O -0.438096 1.471085 28 O -0.425329 1.185085 29 O -0.410107 1.248232 30 O -0.400107 1.349719 31 O -0.392423 1.552391 32 O -0.380567 1.272907 33 O -0.377107 1.419299 34 O -0.348722 1.566956 35 O -0.344995 1.575520 36 O -0.325627 2.234728 37 O -0.309071 1.459816 38 O -0.302340 1.580060 39 O -0.262026 1.612729 40 O -0.257661 2.138247 41 O -0.232147 1.732587 42 V 0.017436 1.384851 43 V 0.076168 0.906832 44 V 0.097353 1.289263 45 V 0.116741 0.925700 46 V 0.126888 1.644570 47 V 0.139474 1.036367 48 V 0.145277 1.228111 49 V 0.145526 1.328658 50 V 0.161922 1.279820 51 V 0.163560 1.437260 52 V 0.165198 1.460966 53 V 0.184192 1.232257 54 V 0.185432 1.244153 55 V 0.195095 1.330966 56 V 0.206745 1.727001 57 V 0.211556 1.637429 58 V 0.224725 1.678010 59 V 0.228364 1.345919 60 V 0.238413 2.263629 61 V 0.239808 1.342240 62 V 0.256830 1.672276 63 V 0.284250 1.909710 64 V 0.316914 2.132856 65 V 0.344873 1.941174 66 V 0.412317 2.106263 67 V 0.414472 2.284672 68 V 0.482732 1.591708 69 V 0.507059 2.119971 70 V 0.527196 1.953887 71 V 0.535652 1.886278 72 V 0.540807 2.627194 73 V 0.559900 2.113951 74 V 0.564687 2.338951 75 V 0.581399 1.864987 76 V 0.596306 2.428156 77 V 0.607649 2.275351 78 V 0.616789 2.488873 79 V 0.637086 2.073229 80 V 0.638957 2.726853 81 V 0.655249 2.555666 82 V 0.686184 2.595810 83 V 0.686511 2.257347 84 V 0.708375 2.307211 85 V 0.730334 2.110546 86 V 0.752631 2.250723 87 V 0.794149 2.417556 88 V 0.802985 2.483400 89 V 0.817778 2.355516 90 V 0.825673 2.815985 91 V 0.838854 2.571066 92 V 0.841832 2.705879 93 V 0.854294 2.515365 94 V 0.856085 2.403489 95 V 0.857308 2.699909 96 V 0.876616 2.743726 97 V 0.888637 2.397202 98 V 0.889445 2.818711 99 V 0.899345 2.612274 100 V 0.918990 2.545519 101 V 0.931554 2.697400 102 V 0.948407 2.792555 103 V 0.962343 2.762763 104 V 0.964206 2.503247 105 V 0.977293 2.598253 106 V 1.008559 2.595584 107 V 1.070224 2.657185 108 V 1.107234 2.604443 109 V 1.108324 2.747943 110 V 1.147177 2.601202 111 V 1.178483 2.470954 112 V 1.195602 2.769056 113 V 1.215928 2.252991 114 V 1.271933 2.385032 115 V 1.284771 2.421405 116 V 1.300827 2.671984 117 V 1.385416 2.959653 118 V 1.392943 2.853471 119 V 1.479218 2.625571 120 V 1.495913 2.645473 121 V 1.503199 2.698545 122 V 1.566352 2.835706 123 V 1.618764 2.806195 124 V 1.636388 2.820333 125 V 1.681150 2.894507 126 V 1.707128 3.006821 127 V 1.708001 2.952724 128 V 1.712406 3.023367 129 V 1.746594 3.099356 130 V 1.749796 3.004660 131 V 1.761674 3.038249 132 V 1.798816 3.075609 133 V 1.834745 3.159781 134 V 1.851559 3.052978 135 V 1.865384 3.148011 136 V 1.877977 3.566993 137 V 1.928104 3.416500 138 V 1.957292 3.267827 139 V 1.959166 3.421464 140 V 1.999246 3.445946 141 V 2.013008 3.953618 142 V 2.026493 3.614584 143 V 2.043304 3.408859 144 V 2.046095 3.630481 145 V 2.059763 3.703913 146 V 2.110534 3.472778 147 V 2.117826 3.451697 148 V 2.137145 3.626482 149 V 2.218360 3.818660 150 V 2.222291 3.630617 151 V 2.245457 3.705313 152 V 2.250774 3.964646 153 V 2.282102 3.633127 154 V 2.285158 3.658616 155 V 2.310650 3.676552 156 V 2.364012 3.796838 157 V 2.417272 3.754862 158 V 2.420509 3.907111 159 V 2.446784 3.920775 160 V 2.454394 3.866050 161 V 2.483666 3.936090 162 V 2.494358 3.967919 163 V 2.546883 4.033758 164 V 2.589803 4.107406 165 V 2.630327 4.335028 166 V 2.667123 4.166429 167 V 2.674582 4.225366 168 V 2.696587 4.183800 169 V 2.699809 4.172221 170 V 2.703045 4.205216 171 V 2.743106 4.379795 172 V 2.819264 4.335576 173 V 2.843526 4.521693 174 V 2.878541 4.677296 175 V 2.888046 4.565907 176 V 2.937528 4.677902 177 V 2.970322 4.504401 178 V 3.145612 5.105197 179 V 4.028459 10.807393 180 V 4.182111 10.210420 181 V 4.204723 10.681322 182 V 4.275343 10.185016 183 V 4.293824 10.399297 184 V 4.418519 10.692163 185 V 4.421784 10.509278 186 V 4.564717 10.564984 187 V 4.570074 10.684647 188 V 4.723752 11.154700 189 V 4.981000 11.892695 Total kinetic energy from orbitals= 4.960195837204D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJH115|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.3656815404,- 0.7271957364,0.0006219987|C,-4.3656894144,-3.316599388,0.0005995066|C, -3.1940805734,-1.2450185155,-0.8710750786|H,-3.2854309528,-0.834105101 5,-1.884129815|C,-3.194081231,-2.7987678611,-0.8710838318|H,-3.2854243 848,-3.2096686525,-1.8841445666|H,-4.3467628967,-4.4098339096,0.034717 8908|H,-4.3467492838,0.3660380907,0.0347586774|C,-5.6687957444,-2.7999 524661,-0.6777499393|H,-5.7292015049,-3.1904916297,-1.7015803317|H,-6. 5358021219,-3.1917381796,-0.1374475665|C,-5.6687939376,-1.2438239702,- 0.6777324191|H,-5.7292056542,-0.853261116,-1.7015533272|H,-6.535794823 5,-0.8520482357,-0.1374141016|O,-1.9073404437,-0.8779697478,-0.3811737 319|O,-1.9073473123,-3.1658247289,-0.3811738902|C,-1.2901565642,-2.021 8981945,0.1744449455|H,-1.3926699169,-2.02189938,1.2693373405|H,-0.229 4918309,-2.0219007659,-0.104362693|C,-4.2666885961,-1.3524999132,1.372 6799147|H,-4.2009919583,-0.7442761987,2.2708192652|C,-4.2666944877,-2. 6913198066,1.3726684399|H,-4.2010027461,-3.2995595033,2.2707973134||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.5857091|RMSD=3.847e-009|RMSF= 5.191e-005|Dipole=-0.6598086,0.0000031,0.0359333|Quadrupole=-0.7097179 ,-1.3310993,2.0408172,-0.0000018,1.4523972,-0.0000018|PG=C01 [X(C9H12O 2)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 3 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:07:32 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=1,24=100,25=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=3,18=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:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\ProdOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3656815404,-0.7271957364,0.0006219987 C,0,-4.3656894144,-3.316599388,0.0005995066 C,0,-3.1940805734,-1.2450185155,-0.8710750786 H,0,-3.2854309528,-0.8341051015,-1.884129815 C,0,-3.194081231,-2.7987678611,-0.8710838318 H,0,-3.2854243848,-3.2096686525,-1.8841445666 H,0,-4.3467628967,-4.4098339096,0.0347178908 H,0,-4.3467492838,0.3660380907,0.0347586774 C,0,-5.6687957444,-2.7999524661,-0.6777499393 H,0,-5.7292015049,-3.1904916297,-1.7015803317 H,0,-6.5358021219,-3.1917381796,-0.1374475665 C,0,-5.6687939376,-1.2438239702,-0.6777324191 H,0,-5.7292056542,-0.853261116,-1.7015533272 H,0,-6.5357948235,-0.8520482357,-0.1374141016 O,0,-1.9073404437,-0.8779697478,-0.3811737319 O,0,-1.9073473123,-3.1658247289,-0.3811738902 C,0,-1.2901565642,-2.0218981945,0.1744449455 H,0,-1.3926699169,-2.02189938,1.2693373405 H,0,-0.2294918309,-2.0219007659,-0.104362693 C,0,-4.2666885961,-1.3524999132,1.3726799147 H,0,-4.2009919583,-0.7442761987,2.2708192652 C,0,-4.2666944877,-2.6913198066,1.3726684399 H,0,-4.2010027461,-3.2995595033,2.2707973134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5494 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0939 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5494 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.5111 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.097 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5537 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4249 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.097 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4249 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5561 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4136 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4136 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0997 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0867 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3388 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.7834 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 106.0694 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 108.8448 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 111.0763 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 112.5868 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 108.2438 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.7834 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 106.0694 calculate D2E/DX2 analytically ! ! A9 A(5,2,22) 108.8447 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.0763 calculate D2E/DX2 analytically ! ! A11 A(7,2,22) 112.5867 calculate D2E/DX2 analytically ! ! A12 A(9,2,22) 108.2439 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.3529 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5246 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 113.7856 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.9974 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 107.2294 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 104.9273 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5246 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.353 calculate D2E/DX2 analytically ! ! A21 A(2,5,16) 113.7854 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.9973 calculate D2E/DX2 analytically ! ! A23 A(3,5,16) 104.9273 calculate D2E/DX2 analytically ! ! A24 A(6,5,16) 107.2296 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.5343 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.2186 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.3752 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.837 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.8468 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.982 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.3752 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.5344 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 109.2185 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.8469 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.982 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.837 calculate D2E/DX2 analytically ! ! A37 A(3,15,17) 108.7205 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 108.7205 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 108.044 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 110.5269 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.8047 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 110.5267 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 108.8047 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 110.0766 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 121.5202 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 114.4441 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 124.0356 calculate D2E/DX2 analytically ! ! A48 A(2,22,20) 114.4441 calculate D2E/DX2 analytically ! ! A49 A(2,22,23) 121.5202 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 124.0356 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -59.0768 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.8463 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) 60.7834 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 61.0104 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -62.0665 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) -179.1294 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 177.2775 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 54.2006 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,15) -62.8623 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 61.9668 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -59.7045 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -176.3943 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7915 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.5372 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.1526 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -54.7053 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -176.3765 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 66.9337 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 122.8363 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) -57.1087 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) 0.8766 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -179.0684 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) -122.3 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) 57.7551 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -177.8467 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 59.0764 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) -60.7838 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 62.066 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -61.0109 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 179.1289 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,3) -54.2012 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,6) -177.278 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,16) 62.8617 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 59.7041 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 176.3939 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -61.9671 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.5376 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.1522 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7912 calculate D2E/DX2 analytically ! ! D40 D(22,2,9,10) 176.376 calculate D2E/DX2 analytically ! ! D41 D(22,2,9,11) -66.9342 calculate D2E/DX2 analytically ! ! D42 D(22,2,9,12) 54.7048 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,20) 57.1086 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,23) -122.8362 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,20) 179.0681 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -0.8766 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,20) -57.7552 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) 122.3 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0004 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 121.4978 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,16) -122.5062 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -121.497 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,16) 115.9965 calculate D2E/DX2 analytically ! ! D55 D(15,3,5,2) 122.5072 calculate D2E/DX2 analytically ! ! D56 D(15,3,5,6) -115.9955 calculate D2E/DX2 analytically ! ! D57 D(15,3,5,16) 0.0006 calculate D2E/DX2 analytically ! ! D58 D(1,3,15,17) 106.7679 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,17) -132.1781 calculate D2E/DX2 analytically ! ! D60 D(5,3,15,17) -12.9341 calculate D2E/DX2 analytically ! ! D61 D(2,5,16,17) -106.7689 calculate D2E/DX2 analytically ! ! D62 D(3,5,16,17) 12.9331 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,17) 132.1772 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) 0.0003 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.8769 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.5689 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.8762 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.0004 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5546 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.5697 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.5537 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.0005 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,16) 21.6006 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -99.4475 calculate D2E/DX2 analytically ! ! D75 D(3,15,17,19) 139.5742 calculate D2E/DX2 analytically ! ! D76 D(5,16,17,15) -21.6002 calculate D2E/DX2 analytically ! ! D77 D(5,16,17,18) 99.448 calculate D2E/DX2 analytically ! ! D78 D(5,16,17,19) -139.5737 calculate D2E/DX2 analytically ! ! D79 D(1,20,22,2) 0.0001 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,23) 179.9433 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,2) -179.9432 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0 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 -4.365682 -0.727196 0.000622 2 6 0 -4.365689 -3.316599 0.000600 3 6 0 -3.194081 -1.245019 -0.871075 4 1 0 -3.285431 -0.834105 -1.884130 5 6 0 -3.194081 -2.798768 -0.871084 6 1 0 -3.285424 -3.209669 -1.884145 7 1 0 -4.346763 -4.409834 0.034718 8 1 0 -4.346749 0.366038 0.034759 9 6 0 -5.668796 -2.799952 -0.677750 10 1 0 -5.729202 -3.190492 -1.701580 11 1 0 -6.535802 -3.191738 -0.137448 12 6 0 -5.668794 -1.243824 -0.677732 13 1 0 -5.729206 -0.853261 -1.701553 14 1 0 -6.535795 -0.852048 -0.137414 15 8 0 -1.907340 -0.877970 -0.381174 16 8 0 -1.907347 -3.165825 -0.381174 17 6 0 -1.290157 -2.021898 0.174445 18 1 0 -1.392670 -2.021899 1.269337 19 1 0 -0.229492 -2.021901 -0.104363 20 6 0 -4.266689 -1.352500 1.372680 21 1 0 -4.200992 -0.744276 2.270819 22 6 0 -4.266694 -2.691320 1.372668 23 1 0 -4.201003 -3.299560 2.270797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589404 0.000000 3 C 1.549402 2.534548 0.000000 4 H 2.175008 3.298779 1.097030 0.000000 5 C 2.534547 1.549402 1.553749 2.212353 0.000000 6 H 3.298783 2.175010 2.212353 2.375564 1.097030 7 H 3.682845 1.093931 3.487864 4.194549 2.178230 8 H 1.093931 3.682845 2.178229 2.499775 3.487863 9 C 2.540594 1.557295 2.929063 3.316675 2.482255 10 H 3.290062 2.184602 3.301733 3.399691 2.696295 11 H 3.286709 2.178081 3.936373 4.378841 3.443798 12 C 1.557296 2.540593 2.482255 2.702533 2.929068 13 H 2.184603 3.290066 2.696299 2.450660 3.301747 14 H 2.178080 3.286703 3.443797 3.690014 3.936374 15 O 2.492377 3.483697 1.424931 2.039592 2.363298 16 O 3.483689 2.492374 2.363299 3.097565 1.424930 17 C 3.341455 3.341463 2.306855 3.103176 2.306856 18 H 3.482053 3.482067 2.903444 3.864939 2.903448 19 H 4.335360 4.335365 3.159142 3.730575 3.159141 20 C 1.511075 2.397935 2.489272 3.440699 2.876917 21 H 2.276227 3.434803 3.337082 4.255576 3.886690 22 C 2.397935 1.511075 2.876921 3.875417 2.489271 23 H 3.434803 2.276227 3.886694 4.917332 3.337080 6 7 8 9 10 6 H 0.000000 7 H 2.499774 0.000000 8 H 4.194553 4.775872 0.000000 9 C 2.702539 2.201613 3.504136 0.000000 10 H 2.450662 2.532324 4.192249 1.097451 0.000000 11 H 3.690017 2.511034 4.180835 1.094131 1.759863 12 C 3.316689 3.504136 2.201613 1.556128 2.200325 13 H 3.399715 4.192254 2.532322 2.200325 2.337231 14 H 4.378853 4.180829 2.511035 2.199541 2.926692 15 O 3.097557 4.312518 2.769706 4.234445 4.658095 16 O 2.039593 2.769706 4.312509 3.790820 4.043594 17 C 3.103173 3.881315 3.881303 4.528144 4.958851 18 H 3.864940 3.994143 3.994123 4.762538 5.384930 19 H 3.730568 4.761669 4.761661 5.524506 5.844956 20 C 3.875418 3.338240 2.179407 2.874941 3.868880 21 H 4.917331 4.296244 2.500802 3.882565 4.909109 22 C 3.440699 2.179407 3.338240 2.486344 3.440800 23 H 4.255574 2.500801 4.296244 3.331359 4.257590 11 12 13 14 15 11 H 0.000000 12 C 2.199541 0.000000 13 H 2.926687 1.097451 0.000000 14 H 2.339690 1.094131 1.759863 0.000000 15 O 5.180307 3.790822 4.043596 4.634941 0.000000 16 O 4.634940 4.234444 4.658106 5.180300 2.287855 17 C 5.383549 4.528142 4.958855 5.383542 1.413577 18 H 5.458880 4.762533 5.384928 5.458868 2.073077 19 H 6.413982 5.524506 5.844963 6.413977 2.049482 20 C 3.288185 2.486343 3.440800 2.771223 2.977869 21 H 4.152247 3.331358 4.257588 3.355966 3.508814 22 C 2.771230 2.874938 3.868881 3.288174 3.454092 23 H 3.355973 3.882562 4.909109 4.152234 4.261213 16 17 18 19 20 16 O 0.000000 17 C 1.413579 0.000000 18 H 2.073076 1.099681 0.000000 19 H 2.049484 1.096697 1.800010 0.000000 20 C 3.454076 3.277744 2.952754 4.350714 0.000000 21 H 4.261194 3.807895 3.243757 4.800690 1.086695 22 C 2.977858 3.277750 2.952765 4.350718 1.338820 23 H 3.508802 3.807905 3.243774 4.800697 2.145220 21 22 23 21 H 0.000000 22 C 2.145220 0.000000 23 H 2.555283 1.086695 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 -0.731359 1.294701 0.107829 2 6 0 -0.731367 -1.294702 0.107810 3 6 0 0.440789 0.776877 -0.763132 4 1 0 0.350074 1.187789 -1.776245 5 6 0 0.440788 -0.776872 -0.763139 6 1 0 0.350081 -1.187774 -1.776256 7 1 0 -0.712462 -2.387937 0.141942 8 1 0 -0.712448 2.387935 0.141976 9 6 0 -2.034047 -0.778056 -0.571358 10 1 0 -2.093810 -1.168597 -1.595226 11 1 0 -2.901392 -1.169841 -0.031600 12 6 0 -2.034045 0.778072 -0.571343 13 1 0 -2.093815 1.168633 -1.595202 14 1 0 -2.901385 1.169849 -0.031569 15 8 0 1.727221 1.143927 -0.272424 16 8 0 1.727214 -1.143928 -0.272421 17 6 0 2.344056 -0.000001 0.283584 18 1 0 2.240856 0.000000 1.378412 19 1 0 3.404896 -0.000003 0.005442 20 6 0 -0.633228 0.669399 1.479949 21 1 0 -0.568095 1.277624 2.378129 22 6 0 -0.633233 -0.669421 1.479940 23 1 0 -0.568105 -1.277659 2.378111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403472 1.1621851 1.0591462 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382068594788 2.446631024398 0.203766652077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.382068594788 2.446631024398 0.203766652077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.382068594788 2.446631024398 0.203766652077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382068594788 2.446631024398 0.203766652077 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382083054345 -2.446632724793 0.203731072223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382083054345 -2.446632724793 0.203731072223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382083054345 -2.446632724793 0.203731072223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382083054345 -2.446632724793 0.203731072223 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.832970058094 1.468085632618 -1.442110578497 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.832970058094 1.468085632618 -1.442110578497 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.832970058094 1.468085632618 -1.442110578497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.832970058094 1.468085632618 -1.442110578497 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.661544561034 2.244596722929 -3.356615674935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.661544561034 2.244596722929 -3.356615674935 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 0.832969061842 -1.468075109859 -1.442122960194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 0.832969061842 -1.468075109859 -1.442122960194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 0.832969061842 -1.468075109859 -1.442122960194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 0.832969061842 -1.468075109859 -1.442122960194 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.661557351299 -2.244567799782 -3.356637182835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.661557351299 -2.244567799782 -3.356637182835 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.346357433033 -4.512546475213 0.268230840595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.346357433033 -4.512546475213 0.268230840595 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346332482396 4.512543651057 0.268295144304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.346332482396 4.512543651057 0.268295144304 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.843792045183 -1.470313551316 -1.079710536278 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.843792045183 -1.470313551316 -1.079710536278 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.843792045183 -1.470313551316 -1.079710536278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.843792045183 -1.470313551316 -1.079710536278 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.956727794490 -2.208328365432 -3.014539813648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.956727794490 -2.208328365432 -3.014539813648 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.482837202397 -2.210679939294 -0.059714656546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.482837202397 -2.210679939294 -0.059714656546 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.843788888021 1.470343133443 -1.079681592444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.843788888021 1.470343133443 -1.079681592444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.843788888021 1.470343133443 -1.079681592444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.843788888021 1.470343133443 -1.079681592444 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.956736022607 2.208397215121 -3.014495045569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.956736022607 2.208397215121 -3.014495045569 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.482823805700 2.210693290759 -0.059657673056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.482823805700 2.210693290759 -0.059657673056 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.263974829874 2.161708790261 -0.514805978014 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 3.263974829874 2.161708790261 -0.514805978014 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 3.263974829874 2.161708790261 -0.514805978014 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.263974829874 2.161708790261 -0.514805978014 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.263962197800 -2.161710555701 -0.514800159345 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 3.263962197800 -2.161710555701 -0.514800159345 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 3.263962197800 -2.161710555701 -0.514800159345 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.263962197800 -2.161710555701 -0.514800159345 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.429624180056 -0.000001106996 0.535896143598 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.429624180056 -0.000001106996 0.535896143598 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.429624180056 -0.000001106996 0.535896143598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.429624180056 -0.000001106996 0.535896143598 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.234603246710 -0.000000431558 2.604820901697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.234603246710 -0.000000431558 2.604820901697 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.434320383930 -0.000006549893 0.010284374634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.434320383930 -0.000006549893 0.010284374634 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.196626579045 1.264981069355 2.796698945115 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -1.196626579045 1.264981069355 2.796698945115 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -1.196626579045 1.264981069355 2.796698945115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.196626579045 1.264981069355 2.796698945115 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -1.073543455546 2.414359732100 4.494012316040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -1.073543455546 2.414359732100 4.494012316040 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.196637495453 -1.265021870477 2.796680838717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -1.196637495453 -1.265021870477 2.796680838717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -1.196637495453 -1.265021870477 2.796680838717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.196637495453 -1.265021870477 2.796680838717 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.073563427132 -2.414425905518 4.493977662293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.073563427132 -2.414425905518 4.493977662293 0.1612777588D+00 0.1000000000D+01 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 674.8826254368 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:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\ProdOpt.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) = -500.585709103 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 7.77D-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 9.28D-05. 50 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= 3.36D-13 8.61D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.65D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 400 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 -- -19.14803 -19.14802 -10.27030 -10.23771 -10.23753 Alpha occ. eigenvalues -- -10.19235 -10.19233 -10.18891 -10.18873 -10.18222 Alpha occ. eigenvalues -- -10.18137 -1.07902 -0.98868 -0.86324 -0.75194 Alpha occ. eigenvalues -- -0.75089 -0.74207 -0.63943 -0.61383 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49919 -0.49715 -0.48280 Alpha occ. eigenvalues -- -0.46345 -0.43810 -0.42533 -0.41011 -0.40011 Alpha occ. eigenvalues -- -0.39242 -0.38057 -0.37711 -0.34872 -0.34500 Alpha occ. eigenvalues -- -0.32563 -0.30907 -0.30234 -0.26203 -0.25766 Alpha occ. eigenvalues -- -0.23215 Alpha virt. eigenvalues -- 0.01744 0.07617 0.09735 0.11674 0.12689 Alpha virt. eigenvalues -- 0.13947 0.14528 0.14553 0.16192 0.16356 Alpha virt. eigenvalues -- 0.16520 0.18419 0.18543 0.19509 0.20675 Alpha virt. eigenvalues -- 0.21156 0.22473 0.22836 0.23841 0.23981 Alpha virt. eigenvalues -- 0.25683 0.28425 0.31691 0.34487 0.41232 Alpha virt. eigenvalues -- 0.41447 0.48273 0.50706 0.52720 0.53565 Alpha virt. eigenvalues -- 0.54081 0.55990 0.56469 0.58140 0.59631 Alpha virt. eigenvalues -- 0.60765 0.61679 0.63709 0.63896 0.65525 Alpha virt. eigenvalues -- 0.68618 0.68651 0.70837 0.73033 0.75263 Alpha virt. eigenvalues -- 0.79415 0.80298 0.81778 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84183 0.85429 0.85608 0.85731 0.87662 Alpha virt. eigenvalues -- 0.88864 0.88945 0.89934 0.91899 0.93155 Alpha virt. eigenvalues -- 0.94841 0.96234 0.96421 0.97729 1.00856 Alpha virt. eigenvalues -- 1.07022 1.10723 1.10832 1.14718 1.17848 Alpha virt. eigenvalues -- 1.19560 1.21593 1.27193 1.28477 1.30083 Alpha virt. eigenvalues -- 1.38542 1.39294 1.47922 1.49591 1.50320 Alpha virt. eigenvalues -- 1.56635 1.61876 1.63639 1.68115 1.70713 Alpha virt. eigenvalues -- 1.70800 1.71241 1.74659 1.74980 1.76167 Alpha virt. eigenvalues -- 1.79882 1.83474 1.85156 1.86538 1.87798 Alpha virt. eigenvalues -- 1.92810 1.95729 1.95917 1.99925 2.01301 Alpha virt. eigenvalues -- 2.02649 2.04330 2.04609 2.05976 2.11053 Alpha virt. eigenvalues -- 2.11783 2.13714 2.21836 2.22229 2.24546 Alpha virt. eigenvalues -- 2.25077 2.28210 2.28516 2.31065 2.36401 Alpha virt. eigenvalues -- 2.41727 2.42051 2.44678 2.45439 2.48367 Alpha virt. eigenvalues -- 2.49436 2.54688 2.58980 2.63033 2.66712 Alpha virt. eigenvalues -- 2.67458 2.69659 2.69981 2.70304 2.74311 Alpha virt. eigenvalues -- 2.81926 2.84353 2.87854 2.88805 2.93753 Alpha virt. eigenvalues -- 2.97032 3.14561 4.02846 4.18211 4.20472 Alpha virt. eigenvalues -- 4.27534 4.29382 4.41852 4.42178 4.56472 Alpha virt. eigenvalues -- 4.57007 4.72375 4.98100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14803 -19.14802 -10.27030 -10.23771 -10.23753 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00327 -0.00559 7 3PX -0.00018 -0.00029 -0.00020 0.00182 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00047 0.00144 9 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00559 22 3PX 0.00016 -0.00030 -0.00020 0.00182 0.00267 23 3PY 0.00004 -0.00017 -0.00067 0.00046 0.00144 24 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70238 -0.70240 32 2S 0.00012 0.00017 -0.00039 0.03514 -0.03644 33 2PX 0.00027 0.00020 0.00002 0.00042 -0.00029 34 2PY 0.00010 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 36 3S -0.00161 -0.00115 0.00121 -0.01054 0.02513 37 3PX -0.00144 -0.00069 0.00080 0.00035 -0.00035 38 3PY -0.00031 -0.00040 -0.00052 -0.00067 -0.00478 39 3PZ -0.00047 -0.00005 0.00087 -0.00144 0.00403 40 4XX 0.00018 0.00010 0.00012 -0.00611 0.00583 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00001 -0.00007 -0.00610 0.00574 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 47 2S -0.00002 0.00011 0.00025 0.00155 -0.00121 48 5 C 1S -0.00001 0.00000 -0.00018 0.70205 0.70272 49 2S -0.00010 0.00018 -0.00039 0.03513 0.03646 50 2PX -0.00025 0.00021 0.00002 0.00041 0.00029 51 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 52 2PZ -0.00010 0.00007 -0.00002 0.00038 0.00042 53 3S 0.00153 -0.00125 0.00121 -0.01053 -0.02514 54 3PX 0.00139 -0.00079 0.00080 0.00035 0.00035 55 3PY -0.00029 0.00042 0.00052 0.00067 -0.00478 56 3PZ 0.00047 -0.00009 0.00087 -0.00144 -0.00403 57 4XX -0.00017 0.00012 0.00012 -0.00611 -0.00583 58 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00583 59 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 60 4XY 0.00006 -0.00008 0.00004 -0.00006 0.00001 61 4XZ -0.00004 0.00004 0.00014 0.00009 0.00008 62 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 63 6 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 64 2S 0.00003 0.00010 0.00025 0.00155 0.00121 65 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 66 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 67 8 H 1S 0.00001 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2PX 0.68367 4 2PY 0.72317 5 2PZ 0.69255 6 3S 0.58894 7 3PX 0.23191 8 3PY 0.29441 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99291 17 2S 0.68138 18 2PX 0.68367 19 2PY 0.72317 20 2PZ 0.69255 21 3S 0.58894 22 3PX 0.23191 23 3PY 0.29441 24 3PZ 0.23490 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60439 34 2PY 0.70765 35 2PZ 0.71348 36 3S 0.48198 37 3PX 0.13248 38 3PY 0.23489 39 3PZ 0.25939 40 4XX 0.00638 41 4YY -0.00086 42 4ZZ 0.00667 43 4XY 0.01078 44 4XZ 0.01508 45 4YZ 0.00783 46 4 H 1S 0.53917 47 2S 0.32741 48 5 C 1S 1.99261 49 2S 0.69756 50 2PX 0.60439 51 2PY 0.70765 52 2PZ 0.71348 53 3S 0.48198 54 3PX 0.13248 55 3PY 0.23489 56 3PZ 0.25939 57 4XX 0.00638 58 4YY -0.00086 59 4ZZ 0.00667 60 4XY 0.01078 61 4XZ 0.01508 62 4YZ 0.00783 63 6 H 1S 0.53917 64 2S 0.32741 65 7 H 1S 0.53453 66 2S 0.33359 67 8 H 1S 0.53453 68 2S 0.33359 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68292 73 2PZ 0.71297 74 3S 0.59661 75 3PX 0.29641 76 3PY 0.27495 77 3PZ 0.31775 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00709 82 4XZ 0.00686 83 4YZ 0.00696 84 10 H 1S 0.53120 85 2S 0.33291 86 11 H 1S 0.53091 87 2S 0.32220 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68292 92 2PZ 0.71297 93 3S 0.59661 94 3PX 0.29641 95 3PY 0.27495 96 3PZ 0.31775 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00709 101 4XZ 0.00686 102 4YZ 0.00696 103 13 H 1S 0.53120 104 2S 0.33291 105 14 H 1S 0.53091 106 2S 0.32220 107 15 O 1S 1.99232 108 2S 0.89339 109 2PX 0.87748 110 2PY 0.96180 111 2PZ 1.07851 112 3S 1.01991 113 3PX 0.47574 114 3PY 0.56535 115 3PZ 0.63497 116 4XX 0.00630 117 4YY -0.00267 118 4ZZ -0.01086 119 4XY 0.00775 120 4XZ 0.00335 121 4YZ 0.00529 122 16 O 1S 1.99232 123 2S 0.89339 124 2PX 0.87749 125 2PY 0.96180 126 2PZ 1.07851 127 3S 1.01991 128 3PX 0.47574 129 3PY 0.56535 130 3PZ 0.63497 131 4XX 0.00630 132 4YY -0.00267 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70944 139 2PX 0.71862 140 2PY 0.53875 141 2PZ 0.73198 142 3S 0.44131 143 3PX 0.23078 144 3PY 0.10524 145 3PZ 0.24284 146 4XX 0.01304 147 4YY 0.00461 148 4ZZ 0.01385 149 4XY 0.01901 150 4XZ 0.00720 151 4YZ 0.02014 152 18 H 1S 0.54249 153 2S 0.33103 154 19 H 1S 0.54209 155 2S 0.31903 156 20 C 1S 1.99210 157 2S 0.70554 158 2PX 0.57242 159 2PY 0.76833 160 2PZ 0.71952 161 3S 0.52508 162 3PX 0.42262 163 3PY 0.19652 164 3PZ 0.20268 165 4XX -0.02404 166 4YY 0.00292 167 4ZZ 0.00779 168 4XY 0.00574 169 4XZ 0.00253 170 4YZ 0.01428 171 21 H 1S 0.53061 172 2S 0.33830 173 22 C 1S 1.99210 174 2S 0.70554 175 2PX 0.57242 176 2PY 0.76833 177 2PZ 0.71952 178 3S 0.52508 179 3PX 0.42262 180 3PY 0.19652 181 3PZ 0.20268 182 4XX -0.02404 183 4YY 0.00292 184 4ZZ 0.00779 185 4XY 0.00574 186 4XZ 0.00253 187 4YZ 0.01428 188 23 H 1S 0.53061 189 2S 0.33830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082492 0.007962 0.343114 -0.064657 -0.048114 0.002842 2 C 0.007962 5.082491 -0.048114 0.002841 0.343115 -0.064657 3 C 0.343114 -0.048114 4.892686 0.365769 0.331173 -0.034766 4 H -0.064657 0.002841 0.365769 0.627257 -0.034765 -0.005582 5 C -0.048114 0.343115 0.331173 -0.034765 4.892685 0.365769 6 H 0.002842 -0.064657 -0.034766 -0.005582 0.365769 0.627258 7 H 0.000147 0.369221 0.005478 -0.000193 -0.037268 -0.003929 8 H 0.369221 0.000147 -0.037268 -0.003929 0.005478 -0.000193 9 C -0.043884 0.327529 -0.016242 0.000490 -0.033779 0.000149 10 H 0.001134 -0.036329 0.001434 -0.000442 -0.005201 0.006536 11 H 0.001517 -0.025581 0.000220 0.000020 0.003782 -0.000229 12 C 0.327528 -0.043884 -0.033779 0.000149 -0.016242 0.000490 13 H -0.036328 0.001134 -0.005201 0.006536 0.001434 -0.000442 14 H -0.025581 0.001517 0.003782 -0.000229 0.000220 0.000020 15 O -0.049793 0.000025 0.246314 -0.041703 -0.036395 0.002300 16 O 0.000025 -0.049794 -0.036395 0.002300 0.246313 -0.041703 17 C 0.000396 0.000396 -0.059664 0.006322 -0.059664 0.006322 18 H 0.002658 0.002658 0.001217 -0.000527 0.001217 -0.000527 19 H -0.000443 -0.000443 0.003269 0.000257 0.003269 0.000257 20 C 0.360489 -0.045453 -0.026669 0.005956 -0.028420 0.000870 21 H -0.042699 0.005444 0.002310 -0.000173 0.000062 0.000019 22 C -0.045453 0.360488 -0.028420 0.000870 -0.026669 0.005956 23 H 0.005444 -0.042699 0.000062 0.000019 0.002310 -0.000173 7 8 9 10 11 12 1 C 0.000147 0.369221 -0.043884 0.001134 0.001517 0.327528 2 C 0.369221 0.000147 0.327529 -0.036329 -0.025581 -0.043884 3 C 0.005478 -0.037268 -0.016242 0.001434 0.000220 -0.033779 4 H -0.000193 -0.003929 0.000490 -0.000442 0.000020 0.000149 5 C -0.037268 0.005478 -0.033779 -0.005201 0.003782 -0.016242 6 H -0.003929 -0.000193 0.000149 0.006536 -0.000229 0.000490 7 H 0.606787 0.000001 -0.036546 -0.001858 -0.002561 0.005285 8 H 0.000001 0.606787 0.005285 -0.000157 -0.000133 -0.036546 9 C -0.036546 0.005285 5.111675 0.360614 0.367217 0.351557 10 H -0.001858 -0.000157 0.360614 0.605938 -0.036776 -0.032465 11 H -0.002561 -0.000133 0.367217 -0.036776 0.583382 -0.030261 12 C 0.005285 -0.036546 0.351557 -0.032465 -0.030261 5.111675 13 H -0.000157 -0.001858 -0.032465 -0.008674 0.004276 0.360614 14 H -0.000133 -0.002561 -0.030261 0.004276 -0.009857 0.367216 15 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002808 16 O 0.000432 -0.000065 0.002808 0.000069 -0.000061 0.000215 17 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 18 H 0.000091 0.000091 -0.000087 -0.000003 0.000001 -0.000087 19 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 20 C 0.006230 -0.036682 -0.030784 0.000968 0.002202 -0.029921 21 H -0.000137 -0.005657 -0.000115 0.000018 -0.000009 0.003026 22 C -0.036682 0.006230 -0.029920 0.005208 -0.004543 -0.030784 23 H -0.005657 -0.000137 0.003026 -0.000170 0.000506 -0.000115 13 14 15 16 17 18 1 C -0.036328 -0.025581 -0.049793 0.000025 0.000396 0.002658 2 C 0.001134 0.001517 0.000025 -0.049794 0.000396 0.002658 3 C -0.005201 0.003782 0.246314 -0.036395 -0.059664 0.001217 4 H 0.006536 -0.000229 -0.041703 0.002300 0.006322 -0.000527 5 C 0.001434 0.000220 -0.036395 0.246313 -0.059664 0.001217 6 H -0.000442 0.000020 0.002300 -0.041703 0.006322 -0.000527 7 H -0.000157 -0.000133 -0.000065 0.000432 -0.000365 0.000091 8 H -0.001858 -0.002561 0.000432 -0.000065 -0.000365 0.000091 9 C -0.032465 -0.030261 0.000215 0.002808 -0.000047 -0.000087 10 H -0.008674 0.004276 0.000001 0.000069 -0.000008 -0.000003 11 H 0.004276 -0.009857 0.000001 -0.000061 0.000002 0.000001 12 C 0.360614 0.367216 0.002808 0.000215 -0.000047 -0.000087 13 H 0.605938 -0.036775 0.000069 0.000001 -0.000008 -0.000003 14 H -0.036775 0.583382 -0.000061 0.000001 0.000002 0.000001 15 O 0.000069 -0.000061 8.247580 -0.048660 0.264763 -0.049659 16 O 0.000001 0.000001 -0.048660 8.247582 0.264762 -0.049659 17 C -0.000008 0.000002 0.264763 0.264762 4.639988 0.358846 18 H -0.000003 0.000001 -0.049659 -0.049659 0.358846 0.673603 19 H 0.000000 0.000000 -0.034044 -0.034044 0.365001 -0.069794 20 C 0.005208 -0.004543 0.005338 -0.000929 0.001152 0.001425 21 H -0.000170 0.000506 0.000132 -0.000027 -0.000082 0.000313 22 C 0.000968 0.002202 -0.000929 0.005339 0.001152 0.001425 23 H 0.000018 -0.000009 -0.000027 0.000132 -0.000082 0.000313 19 20 21 22 23 1 C -0.000443 0.360489 -0.042699 -0.045453 0.005444 2 C -0.000443 -0.045453 0.005444 0.360488 -0.042699 3 C 0.003269 -0.026669 0.002310 -0.028420 0.000062 4 H 0.000257 0.005956 -0.000173 0.000870 0.000019 5 C 0.003269 -0.028420 0.000062 -0.026669 0.002310 6 H 0.000257 0.000870 0.000019 0.005956 -0.000173 7 H -0.000004 0.006230 -0.000137 -0.036682 -0.005657 8 H -0.000004 -0.036682 -0.005657 0.006230 -0.000137 9 C 0.000014 -0.030784 -0.000115 -0.029920 0.003026 10 H 0.000000 0.000968 0.000018 0.005208 -0.000170 11 H 0.000000 0.002202 -0.000009 -0.004543 0.000506 12 C 0.000014 -0.029921 0.003026 -0.030784 -0.000115 13 H 0.000000 0.005208 -0.000170 0.000968 0.000018 14 H 0.000000 -0.004543 0.000506 0.002202 -0.000009 15 O -0.034044 0.005338 0.000132 -0.000929 -0.000027 16 O -0.034044 -0.000929 -0.000027 0.005339 0.000132 17 C 0.365001 0.001152 -0.000082 0.001152 -0.000082 18 H -0.069794 0.001425 0.000313 0.001425 0.000313 19 H 0.627093 0.000367 -0.000003 0.000367 -0.000003 20 C 0.000367 4.941817 0.367814 0.664689 -0.047085 21 H -0.000003 0.367814 0.592186 -0.047085 -0.006759 22 C 0.000367 0.664689 -0.047085 4.941817 0.367814 23 H -0.000003 -0.047085 -0.006759 0.367814 0.592186 Mulliken charges: 1 1 C -0.148017 2 C -0.148017 3 C 0.129691 4 H 0.133416 5 C 0.129691 6 H 0.133415 7 H 0.131885 8 H 0.131885 9 C -0.276445 10 H 0.135887 11 H 0.146885 12 C -0.276445 13 H 0.135887 14 H 0.146885 15 O -0.508641 16 O -0.508642 17 C 0.211229 18 H 0.126486 19 H 0.138874 20 C -0.114039 21 H 0.131085 22 C -0.114039 23 H 0.131085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016133 2 C -0.016133 3 C 0.263107 5 C 0.263107 9 C 0.006327 12 C 0.006327 15 O -0.508641 16 O -0.508642 17 C 0.476589 20 C 0.017045 22 C 0.017047 APT charges: 1 1 C 0.048996 2 C 0.048997 3 C 0.434828 4 H -0.070806 5 C 0.434827 6 H -0.070807 7 H -0.043157 8 H -0.043157 9 C 0.091054 10 H -0.042324 11 H -0.040313 12 C 0.091054 13 H -0.042324 14 H -0.040313 15 O -0.688070 16 O -0.688069 17 C 0.838923 18 H -0.092961 19 H -0.079732 20 C -0.035146 21 H 0.011823 22 C -0.035146 23 H 0.011823 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005839 2 C 0.005840 3 C 0.364022 5 C 0.364020 9 C 0.008418 12 C 0.008418 15 O -0.688070 16 O -0.688069 17 C 0.666230 20 C -0.023323 22 C -0.023323 Electronic spatial extent (au): = 1343.2065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6771 Y= 0.0000 Z= 0.0903 Tot= 1.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8876 YY= -66.7210 ZZ= -62.1832 XY= 0.0000 XZ= 1.9512 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9570 YY= -1.7904 ZZ= 2.7474 XY= 0.0000 XZ= 1.9512 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3620 YYY= 0.0000 ZZZ= -1.2806 XYY= -6.8180 XXY= -0.0001 XXZ= 3.2956 XZZ= 5.0422 YZZ= 0.0000 YYZ= 1.6131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7073 YYYY= -445.6449 ZZZZ= -349.7195 XXXY= -0.0001 XXXZ= 5.4560 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3474 ZZZY= 0.0000 XXYY= -250.0622 XXZZ= -222.8359 YYZZ= -128.5913 XXYZ= 0.0001 YYXZ= -0.8330 ZZXY= 0.0000 N-N= 6.748826254368D+02 E-N=-2.515004778434D+03 KE= 4.960195836716D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148029 29.025979 2 O -19.148025 29.025872 3 O -10.270302 15.888437 4 O -10.237713 15.886681 5 O -10.237527 15.894761 6 O -10.192354 15.894567 7 O -10.192326 15.885564 8 O -10.188909 15.882882 9 O -10.188729 15.889441 10 O -10.182217 15.875096 11 O -10.181367 15.888672 12 O -1.079023 2.271048 13 O -0.988683 2.734564 14 O -0.863239 1.364024 15 O -0.751936 1.611494 16 O -0.750892 1.498554 17 O -0.742071 1.487987 18 O -0.639427 1.697280 19 O -0.613833 1.655547 20 O -0.594223 1.496419 21 O -0.592840 1.385357 22 O -0.528676 1.004445 23 O -0.499193 1.573067 24 O -0.497154 1.188631 25 O -0.482802 1.454768 26 O -0.463453 1.149295 27 O -0.438096 1.471085 28 O -0.425329 1.185085 29 O -0.410107 1.248232 30 O -0.400107 1.349719 31 O -0.392423 1.552391 32 O -0.380567 1.272907 33 O -0.377107 1.419299 34 O -0.348722 1.566956 35 O -0.344995 1.575520 36 O -0.325627 2.234728 37 O -0.309071 1.459816 38 O -0.302340 1.580060 39 O -0.262026 1.612730 40 O -0.257661 2.138246 41 O -0.232147 1.732586 42 V 0.017436 1.384850 43 V 0.076168 0.906832 44 V 0.097353 1.289264 45 V 0.116741 0.925700 46 V 0.126888 1.644570 47 V 0.139474 1.036367 48 V 0.145277 1.228111 49 V 0.145526 1.328658 50 V 0.161922 1.279820 51 V 0.163560 1.437260 52 V 0.165198 1.460966 53 V 0.184192 1.232257 54 V 0.185432 1.244153 55 V 0.195095 1.330966 56 V 0.206745 1.727001 57 V 0.211556 1.637429 58 V 0.224725 1.678010 59 V 0.228364 1.345919 60 V 0.238413 2.263629 61 V 0.239808 1.342240 62 V 0.256830 1.672276 63 V 0.284250 1.909710 64 V 0.316914 2.132856 65 V 0.344873 1.941174 66 V 0.412317 2.106265 67 V 0.414472 2.284670 68 V 0.482732 1.591708 69 V 0.507059 2.119971 70 V 0.527196 1.953887 71 V 0.535652 1.886278 72 V 0.540807 2.627194 73 V 0.559900 2.113951 74 V 0.564687 2.338951 75 V 0.581399 1.864987 76 V 0.596306 2.428155 77 V 0.607649 2.275351 78 V 0.616789 2.488873 79 V 0.637086 2.073229 80 V 0.638957 2.726853 81 V 0.655249 2.555666 82 V 0.686184 2.595810 83 V 0.686511 2.257347 84 V 0.708375 2.307211 85 V 0.730334 2.110545 86 V 0.752631 2.250723 87 V 0.794149 2.417556 88 V 0.802985 2.483400 89 V 0.817778 2.355516 90 V 0.825673 2.815985 91 V 0.838854 2.571066 92 V 0.841832 2.705879 93 V 0.854294 2.515365 94 V 0.856085 2.403489 95 V 0.857308 2.699909 96 V 0.876616 2.743726 97 V 0.888637 2.397202 98 V 0.889445 2.818711 99 V 0.899345 2.612273 100 V 0.918990 2.545519 101 V 0.931554 2.697401 102 V 0.948407 2.792555 103 V 0.962343 2.762763 104 V 0.964206 2.503247 105 V 0.977293 2.598253 106 V 1.008559 2.595584 107 V 1.070224 2.657186 108 V 1.107234 2.604443 109 V 1.108324 2.747942 110 V 1.147177 2.601202 111 V 1.178483 2.470954 112 V 1.195602 2.769055 113 V 1.215928 2.252991 114 V 1.271933 2.385032 115 V 1.284771 2.421405 116 V 1.300827 2.671984 117 V 1.385416 2.959653 118 V 1.392943 2.853471 119 V 1.479218 2.625571 120 V 1.495913 2.645474 121 V 1.503199 2.698545 122 V 1.566352 2.835706 123 V 1.618764 2.806195 124 V 1.636388 2.820333 125 V 1.681150 2.894507 126 V 1.707128 3.006821 127 V 1.708001 2.952724 128 V 1.712406 3.023367 129 V 1.746594 3.099356 130 V 1.749796 3.004660 131 V 1.761674 3.038249 132 V 1.798816 3.075609 133 V 1.834745 3.159781 134 V 1.851559 3.052978 135 V 1.865384 3.148010 136 V 1.877977 3.566993 137 V 1.928104 3.416500 138 V 1.957292 3.267827 139 V 1.959166 3.421464 140 V 1.999246 3.445946 141 V 2.013008 3.953618 142 V 2.026493 3.614584 143 V 2.043304 3.408859 144 V 2.046095 3.630481 145 V 2.059763 3.703913 146 V 2.110534 3.472778 147 V 2.117826 3.451697 148 V 2.137145 3.626482 149 V 2.218360 3.818660 150 V 2.222291 3.630617 151 V 2.245457 3.705313 152 V 2.250774 3.964646 153 V 2.282102 3.633127 154 V 2.285158 3.658616 155 V 2.310650 3.676552 156 V 2.364011 3.796838 157 V 2.417272 3.754863 158 V 2.420509 3.907111 159 V 2.446784 3.920775 160 V 2.454394 3.866050 161 V 2.483666 3.936090 162 V 2.494358 3.967919 163 V 2.546883 4.033758 164 V 2.589803 4.107406 165 V 2.630327 4.335028 166 V 2.667123 4.166429 167 V 2.674582 4.225366 168 V 2.696587 4.183800 169 V 2.699809 4.172221 170 V 2.703045 4.205216 171 V 2.743106 4.379795 172 V 2.819264 4.335576 173 V 2.843526 4.521693 174 V 2.878541 4.677296 175 V 2.888046 4.565907 176 V 2.937528 4.677902 177 V 2.970322 4.504401 178 V 3.145612 5.105197 179 V 4.028459 10.807393 180 V 4.182111 10.210420 181 V 4.204723 10.681322 182 V 4.275343 10.185016 183 V 4.293824 10.399297 184 V 4.418519 10.692163 185 V 4.421784 10.509278 186 V 4.564717 10.564984 187 V 4.570074 10.684647 188 V 4.723752 11.154700 189 V 4.981000 11.892695 Total kinetic energy from orbitals= 4.960195836716D+02 Exact polarizability: 91.654 0.000 87.269 4.515 0.000 85.073 Approx polarizability: 121.204 0.000 141.902 5.873 0.000 125.789 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 --- -2.9547 0.0004 0.0006 0.0007 8.2087 10.0286 Low frequencies --- 82.1616 180.5747 221.8285 Diagonal vibrational polarizability: 11.8039137 3.6754740 7.4113800 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 -- 82.1609 180.5712 221.8282 Red. masses -- 4.7986 2.3112 1.8453 Frc consts -- 0.0191 0.0444 0.0535 IR Inten -- 0.0586 6.0554 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 -0.03 0.00 0.02 0.00 -0.01 0.04 2 6 -0.06 -0.03 -0.07 -0.03 0.00 0.02 0.00 -0.01 -0.04 3 6 -0.03 -0.04 -0.05 0.00 0.00 0.05 0.01 0.04 0.02 4 1 -0.18 -0.10 -0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 5 6 0.03 -0.04 0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 6 1 0.18 -0.10 0.05 0.00 0.02 0.04 0.03 0.06 -0.03 7 1 -0.12 -0.04 -0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 8 1 0.12 -0.04 0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 9 6 0.00 0.07 -0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 10 1 0.10 0.22 -0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 11 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 12 6 0.00 0.07 0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 13 1 -0.10 0.22 0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 14 1 0.05 0.00 0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 15 8 0.04 0.03 -0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 16 8 -0.04 0.03 0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 17 6 0.00 0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 18 1 0.00 0.40 0.00 0.63 0.00 -0.16 0.00 0.07 0.00 19 1 0.00 0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 20 6 0.06 -0.12 0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 21 1 0.10 -0.17 0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 22 6 -0.06 -0.12 -0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 23 1 -0.10 -0.17 -0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 4 5 6 A A A Frequencies -- 223.1686 340.8182 349.4638 Red. masses -- 4.2709 4.5558 2.5018 Frc consts -- 0.1253 0.3118 0.1800 IR Inten -- 5.9978 0.1495 1.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.11 -0.06 0.05 0.04 0.03 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 0.00 0.00 0.06 0.06 0.18 0.05 0.08 -0.01 -0.04 4 1 -0.14 -0.01 0.07 0.05 0.27 0.09 0.12 0.00 -0.04 5 6 0.00 0.00 0.06 -0.06 0.18 -0.05 0.08 0.01 -0.04 6 1 -0.14 0.01 0.07 -0.05 0.27 -0.09 0.12 0.00 -0.04 7 1 0.02 0.00 0.12 0.29 0.06 -0.03 0.04 0.00 -0.08 8 1 0.02 0.00 0.12 -0.29 0.06 0.03 0.04 0.00 -0.08 9 6 0.09 0.00 -0.04 0.04 -0.16 -0.04 -0.09 0.00 0.13 10 1 0.21 0.00 -0.04 0.16 -0.12 -0.06 -0.34 0.00 0.14 11 1 0.02 0.00 -0.14 0.04 -0.26 -0.12 0.05 0.00 0.35 12 6 0.09 0.00 -0.04 -0.04 -0.16 0.04 -0.09 0.00 0.13 13 1 0.21 0.00 -0.04 -0.16 -0.12 0.06 -0.34 0.00 0.14 14 1 0.02 0.00 -0.14 -0.04 -0.26 0.12 0.05 0.00 0.35 15 8 0.10 -0.02 -0.20 0.21 -0.04 -0.10 0.07 0.00 0.01 16 8 0.10 0.02 -0.20 -0.21 -0.04 0.10 0.07 0.00 0.01 17 6 -0.01 0.00 -0.03 0.00 -0.12 0.00 0.08 0.00 0.02 18 1 -0.26 0.00 -0.06 0.00 -0.02 0.00 0.07 0.00 0.02 19 1 0.04 0.00 0.19 0.00 -0.32 0.00 0.08 0.00 0.02 20 6 -0.20 0.00 0.12 -0.04 0.06 0.03 -0.12 0.00 -0.07 21 1 -0.44 0.00 0.14 -0.09 0.03 0.05 -0.37 0.00 -0.05 22 6 -0.20 0.00 0.12 0.04 0.06 -0.03 -0.12 0.00 -0.07 23 1 -0.44 0.00 0.14 0.09 0.03 -0.05 -0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.4080 482.8792 568.3918 Red. masses -- 4.3983 3.6525 4.1843 Frc consts -- 0.4322 0.5018 0.7965 IR Inten -- 0.3774 1.2781 1.0332 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 0.03 -0.05 -0.16 2 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 -0.03 -0.05 0.16 3 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 0.09 0.04 -0.08 4 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 0.21 -0.03 -0.12 5 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 -0.09 0.04 0.08 6 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 -0.21 -0.03 0.12 7 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 -0.06 -0.06 -0.05 8 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 0.06 -0.06 0.05 9 6 -0.09 -0.12 -0.01 0.18 -0.01 0.07 0.04 0.08 0.04 10 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 0.30 0.09 0.03 11 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 -0.10 0.07 -0.19 12 6 0.09 -0.12 0.01 0.18 0.01 0.07 -0.04 0.08 -0.04 13 1 0.05 -0.12 0.02 0.14 -0.02 0.06 -0.30 0.09 -0.03 14 1 0.15 -0.06 0.06 0.18 -0.02 0.08 0.10 0.07 0.19 15 8 0.05 0.10 0.06 -0.16 0.01 0.05 0.10 0.07 0.03 16 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 -0.10 0.07 -0.03 17 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 19 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 -0.13 0.00 20 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 -0.16 -0.14 21 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 -0.03 -0.22 22 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 -0.16 0.14 23 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 -0.03 0.22 10 11 12 A A A Frequencies -- 641.2996 652.8443 733.9756 Red. masses -- 5.7714 4.1341 1.7606 Frc consts -- 1.3985 1.0381 0.5588 IR Inten -- 1.0238 0.0465 38.5446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 2 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 4 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 5 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 6 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 7 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 8 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 9 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 10 1 -0.04 0.03 0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 11 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.09 0.06 0.11 12 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 13 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 14 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 15 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 16 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 17 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 18 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 20 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 21 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 22 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 23 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 13 14 15 A A A Frequencies -- 744.1320 791.5891 812.5876 Red. masses -- 6.9867 2.1600 4.8399 Frc consts -- 2.2794 0.7975 1.8829 IR Inten -- 4.1150 4.4130 6.3618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 2 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 3 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 4 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 5 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 6 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 7 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 8 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 9 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 10 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 11 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 12 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 13 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 14 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 15 8 0.05 0.39 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 16 8 0.05 -0.39 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 17 6 -0.14 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 18 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 19 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 20 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 21 1 -0.37 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 22 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 23 1 -0.37 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 16 17 18 A A A Frequencies -- 834.6308 859.3868 865.6800 Red. masses -- 2.1907 2.7247 2.1298 Frc consts -- 0.8991 1.1856 0.9404 IR Inten -- 0.1388 4.1754 9.2047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 4 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.03 0.17 0.00 5 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 6 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 7 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 8 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 9 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 10 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 11 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 12 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 13 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 14 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 15 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 16 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 17 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 18 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 20 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 21 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 22 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 23 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 19 20 21 A A A Frequencies -- 916.1546 959.6560 971.4528 Red. masses -- 2.3689 2.3708 1.3478 Frc consts -- 1.1715 1.2864 0.7494 IR Inten -- 12.2450 0.0113 0.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 0.02 -0.11 0.13 0.02 0.00 0.01 2 6 -0.10 0.06 0.03 0.02 0.11 0.13 -0.02 0.00 -0.01 3 6 0.00 0.00 0.13 -0.02 0.05 -0.02 0.00 0.00 0.01 4 1 0.00 0.17 0.20 -0.11 0.30 0.10 0.00 0.02 0.02 5 6 0.00 0.00 -0.13 -0.02 -0.05 -0.02 0.00 0.00 -0.01 6 1 0.00 0.17 -0.20 -0.11 -0.30 0.10 0.00 0.02 -0.02 7 1 -0.26 0.06 0.03 0.10 0.12 0.41 -0.06 0.00 -0.04 8 1 0.26 0.06 -0.03 0.10 -0.12 0.41 0.06 0.00 0.04 9 6 0.04 -0.02 0.12 -0.01 -0.07 -0.02 0.02 0.00 0.00 10 1 0.42 -0.12 0.13 0.06 -0.30 0.07 -0.03 -0.02 0.01 11 1 -0.09 -0.10 -0.15 0.00 0.00 0.06 0.06 -0.02 0.05 12 6 -0.04 -0.02 -0.12 -0.01 0.07 -0.02 -0.02 0.00 0.00 13 1 -0.42 -0.12 -0.13 0.06 0.30 0.07 0.03 -0.02 -0.01 14 1 0.09 -0.10 0.15 0.00 0.00 0.06 -0.06 -0.02 -0.05 15 8 -0.02 -0.06 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 16 8 0.02 -0.06 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 17 6 0.00 0.12 0.00 0.01 0.00 0.01 0.00 0.02 0.00 18 1 0.00 0.06 0.00 0.04 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 20 6 -0.01 -0.02 0.01 -0.01 -0.04 -0.15 0.11 0.00 -0.03 21 1 0.08 -0.08 0.05 0.00 -0.04 -0.17 -0.68 0.04 0.00 22 6 0.01 -0.02 -0.01 -0.01 0.04 -0.15 -0.11 0.00 0.03 23 1 -0.08 -0.08 -0.05 0.00 0.04 -0.17 0.68 0.04 0.00 22 23 24 A A A Frequencies -- 997.4729 999.8300 1003.1417 Red. masses -- 3.1409 4.9503 2.1859 Frc consts -- 1.8412 2.9156 1.2960 IR Inten -- 52.4778 9.9442 3.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 2 6 -0.05 -0.05 0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 3 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 4 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.12 -0.05 0.01 5 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 6 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.12 -0.05 -0.01 7 1 -0.18 -0.05 0.11 -0.17 0.00 0.13 -0.32 0.07 -0.28 8 1 0.18 -0.05 -0.11 -0.17 0.00 0.14 0.32 0.07 0.28 9 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 10 1 0.25 -0.02 0.08 -0.07 0.17 -0.05 -0.12 -0.14 -0.01 11 1 -0.14 0.00 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 12 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 13 1 -0.25 -0.02 -0.08 -0.07 -0.17 -0.05 0.12 -0.14 0.01 14 1 0.14 0.00 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 15 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.01 0.04 -0.01 16 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.01 0.04 0.01 17 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 18 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 19 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 20 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 21 1 -0.08 -0.04 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 22 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 23 1 0.08 -0.04 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 25 26 27 A A A Frequencies -- 1035.0071 1050.5251 1055.7482 Red. masses -- 3.8606 2.7546 2.4345 Frc consts -- 2.4366 1.7911 1.5988 IR Inten -- 0.7371 6.9231 9.2492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.03 0.05 0.12 2 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.03 -0.05 0.12 3 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 4 1 -0.11 -0.27 0.04 -0.20 0.35 0.13 -0.01 -0.22 -0.09 5 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 6 1 0.11 -0.27 -0.04 -0.20 -0.35 0.13 -0.01 0.22 -0.09 7 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 8 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 9 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 10 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.05 0.04 0.02 11 1 -0.25 0.01 -0.15 0.05 -0.06 -0.01 -0.21 0.45 -0.08 12 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 13 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.05 -0.04 0.02 14 1 0.25 0.01 0.15 0.05 0.06 -0.01 -0.21 -0.45 -0.08 15 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 16 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.05 0.00 -0.01 19 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 20 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 21 1 -0.04 -0.18 -0.01 0.14 0.02 -0.02 0.04 -0.26 0.10 22 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 23 1 0.04 -0.18 0.01 0.14 -0.02 -0.02 0.04 0.26 0.10 28 29 30 A A A Frequencies -- 1108.8085 1114.7819 1140.2362 Red. masses -- 6.9332 1.7408 2.7934 Frc consts -- 5.0222 1.2746 2.1398 IR Inten -- 17.8312 0.1594 165.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 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 0.36 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 4 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 5 6 -0.36 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 6 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 7 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 8 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 9 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 10 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 11 1 0.04 -0.04 0.00 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 12 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 13 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 14 1 -0.04 -0.04 0.00 0.17 -0.13 0.18 -0.07 -0.14 -0.03 15 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 16 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 17 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 18 1 0.00 0.30 0.00 0.00 0.04 0.00 -0.56 0.00 -0.27 19 1 0.00 0.12 0.00 0.00 -0.08 0.00 0.09 0.00 0.34 20 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 21 1 -0.02 -0.06 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 22 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 23 1 0.02 -0.06 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 31 32 33 A A A Frequencies -- 1152.8884 1176.0187 1195.8708 Red. masses -- 1.0371 1.3443 1.7402 Frc consts -- 0.8122 1.0954 1.4663 IR Inten -- 1.5310 14.3249 112.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.04 0.00 -0.01 0.05 0.00 0.01 2 6 0.00 -0.02 0.00 -0.04 0.00 -0.01 0.05 0.00 0.01 3 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.02 -0.04 4 1 0.05 -0.15 -0.07 0.02 0.18 0.09 0.03 -0.36 -0.18 5 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 0.02 -0.04 6 1 0.05 0.15 -0.07 0.02 -0.18 0.09 0.03 0.36 -0.18 7 1 0.07 -0.01 0.30 0.30 0.00 -0.16 -0.30 0.01 0.17 8 1 0.07 0.01 0.30 0.30 0.00 -0.16 -0.30 -0.01 0.17 9 6 0.01 0.01 0.00 0.01 0.00 0.02 -0.01 0.01 -0.02 10 1 -0.07 0.13 -0.04 0.04 -0.03 0.03 0.03 -0.05 0.01 11 1 -0.05 0.09 -0.03 -0.16 0.23 -0.08 0.13 -0.19 0.06 12 6 0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 13 1 -0.07 -0.13 -0.04 0.04 0.03 0.03 0.03 0.05 0.01 14 1 -0.05 -0.09 -0.03 -0.16 -0.23 -0.08 0.13 0.19 0.06 15 8 0.01 -0.01 0.01 0.04 0.01 -0.02 0.09 -0.01 0.03 16 8 0.01 0.01 0.01 0.04 -0.01 -0.02 0.09 0.01 0.03 17 6 0.00 0.00 -0.02 -0.12 0.00 0.06 -0.13 0.00 0.00 18 1 -0.05 0.00 -0.02 0.41 0.00 0.12 0.27 0.00 0.06 19 1 0.02 0.00 0.04 -0.27 0.00 -0.45 -0.22 0.00 -0.32 20 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 21 1 -0.02 0.49 -0.31 -0.02 0.10 -0.05 0.03 -0.10 0.05 22 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 23 1 -0.02 -0.49 -0.31 -0.02 -0.10 -0.05 0.03 0.10 0.05 34 35 36 A A A Frequencies -- 1212.1602 1223.2604 1262.3505 Red. masses -- 1.2446 1.0646 1.2676 Frc consts -- 1.0775 0.9386 1.1902 IR Inten -- 2.7025 0.1538 0.1139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 4 1 0.02 0.02 0.01 -0.01 0.09 0.03 0.10 0.17 0.03 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 6 1 0.02 -0.02 0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 7 1 0.21 0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 8 1 0.21 -0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 9 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 10 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 11 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 12 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 13 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 0.08 14 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 15 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 16 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 17 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 18 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 19 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 20 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 22 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 37 38 39 A A A Frequencies -- 1271.7899 1284.0857 1326.4872 Red. masses -- 1.6791 1.3365 1.3871 Frc consts -- 1.6001 1.2984 1.4380 IR Inten -- 1.6313 0.8265 0.3967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 4 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 5 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 6 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 7 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 8 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 9 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 11 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 12 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 13 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 14 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 16 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 20 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 21 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 22 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 23 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 40 41 42 A A A Frequencies -- 1344.2251 1358.0386 1359.2145 Red. masses -- 1.3241 1.2304 1.4582 Frc consts -- 1.4097 1.3370 1.5873 IR Inten -- 0.2693 2.4960 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.04 -0.01 -0.10 2 6 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.01 0.10 3 6 0.01 0.03 0.01 -0.03 -0.03 0.01 -0.05 -0.02 0.03 4 1 -0.10 -0.16 -0.06 0.51 0.11 0.02 0.24 0.09 0.05 5 6 -0.01 0.03 -0.01 -0.03 0.03 0.01 0.05 -0.02 -0.03 6 1 0.10 -0.16 0.06 0.51 -0.11 0.02 -0.24 0.09 -0.05 7 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 8 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 9 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 10 1 0.20 -0.27 0.09 0.16 -0.16 0.07 -0.01 0.00 0.00 11 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 12 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 13 1 -0.20 -0.27 -0.09 0.16 0.16 0.07 0.01 0.00 0.00 14 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 15 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 16 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.00 0.06 0.00 0.01 0.00 0.02 0.00 -0.16 0.00 20 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 21 1 -0.01 0.26 -0.16 0.00 0.00 0.01 0.00 -0.10 0.11 22 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 23 1 0.01 0.26 0.16 0.00 0.00 0.01 0.00 -0.10 -0.11 43 44 45 A A A Frequencies -- 1369.2931 1377.2057 1416.8153 Red. masses -- 1.2694 1.4324 1.4785 Frc consts -- 1.4023 1.6007 1.7486 IR Inten -- 0.0061 2.1365 1.6973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 4 1 0.53 0.02 -0.02 -0.31 -0.30 -0.16 0.42 -0.18 -0.13 5 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 6 1 -0.53 0.02 0.02 -0.31 0.30 -0.16 0.42 0.18 -0.13 7 1 0.00 0.02 0.12 0.41 0.00 -0.13 0.01 0.03 -0.41 8 1 0.00 0.02 -0.12 0.41 0.00 -0.13 0.01 -0.03 -0.41 9 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 10 1 -0.04 0.05 -0.01 0.08 -0.10 0.04 -0.16 0.20 -0.09 11 1 -0.07 0.11 -0.05 0.16 -0.17 0.09 -0.03 0.07 0.01 12 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 13 1 0.04 0.05 0.01 0.08 0.10 0.04 -0.16 -0.20 -0.09 14 1 0.07 0.11 0.05 0.16 0.17 0.09 -0.03 -0.07 0.01 15 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 16 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.01 19 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 20 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 21 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 22 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 23 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 46 47 48 A A A Frequencies -- 1429.9520 1457.0370 1517.7463 Red. masses -- 1.6309 1.2829 1.0785 Frc consts -- 1.9648 1.6047 1.4638 IR Inten -- 0.5432 10.9696 0.4942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 2 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 3 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 4 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 5 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 6 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 8 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 10 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 11 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 13 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 14 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 15 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 1 0.00 0.12 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 19 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 20 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 21 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 22 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 49 50 51 A A A Frequencies -- 1536.8199 1580.5961 1693.4680 Red. masses -- 1.0947 1.0964 5.6907 Frc consts -- 1.5234 1.6139 9.6155 IR Inten -- 3.4995 4.5417 1.2303 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 -0.06 0.00 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 0.01 0.00 0.00 -0.02 0.01 0.00 4 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 7 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 8 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 14 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 19 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 20 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 22 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 52 53 54 A A A Frequencies -- 3017.6823 3042.5251 3046.1210 Red. masses -- 1.0618 1.0760 1.0778 Frc consts -- 5.6969 5.8684 5.8923 IR Inten -- 105.6233 1.5238 32.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 4 1 0.00 -0.01 0.04 0.03 -0.17 0.43 0.04 -0.19 0.48 5 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 6 1 0.00 0.01 0.04 -0.03 -0.17 -0.43 -0.04 -0.19 -0.48 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 10 1 0.00 0.00 0.00 0.02 0.17 0.47 -0.02 -0.15 -0.41 11 1 0.00 0.00 0.00 0.14 0.06 -0.10 -0.13 -0.06 0.09 12 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 13 1 0.00 0.00 0.00 -0.02 0.17 -0.47 0.02 -0.15 0.41 14 1 0.00 0.00 0.00 -0.14 0.06 0.10 0.13 -0.06 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9731 3061.9473 3076.5177 Red. masses -- 1.0731 1.0796 1.1053 Frc consts -- 5.9044 5.9635 6.1641 IR Inten -- 6.6305 101.9561 88.0973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 4 1 -0.03 0.15 -0.37 0.04 -0.21 0.51 -0.01 0.05 -0.12 5 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 6 1 -0.03 -0.15 -0.36 0.04 0.21 0.51 -0.01 -0.05 -0.12 7 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 8 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 1 0.02 0.18 0.50 0.01 0.12 0.32 0.00 -0.01 -0.02 11 1 0.18 0.08 -0.13 0.15 0.06 -0.10 -0.02 -0.01 0.01 12 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 13 1 0.02 -0.18 0.50 0.01 -0.12 0.32 0.00 0.01 -0.02 14 1 0.18 -0.08 -0.13 0.15 -0.06 -0.10 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 18 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 19 1 -0.05 0.00 0.01 0.15 0.00 -0.04 0.89 0.00 -0.25 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.5816 3098.5335 3100.1370 Red. masses -- 1.0978 1.0874 1.0885 Frc consts -- 6.1899 6.1513 6.1635 IR Inten -- 3.2990 68.4555 10.6294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 7 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 8 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 9 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 10 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 11 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 14 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 61 62 63 A A A Frequencies -- 3113.3129 3185.1349 3207.2760 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2832 6.4900 6.6776 IR Inten -- 45.4816 7.6579 26.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 21 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 22 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 23 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.526511552.886231703.95846 X 0.99968 0.00000 0.02523 Y 0.00000 1.00000 0.00000 Z -0.02523 0.00000 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) 0.09792 0.05578 0.05083 Rotational constants (GHZ): 2.04035 1.16219 1.05915 Zero-point vibrational energy 525105.0 (Joules/Mol) 125.50310 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.21 259.80 319.16 321.09 490.36 (Kelvin) 502.80 587.61 694.75 817.79 922.69 939.30 1056.03 1070.64 1138.92 1169.13 1200.85 1236.46 1245.52 1318.14 1380.73 1397.70 1435.14 1438.53 1443.30 1489.14 1511.47 1518.98 1595.33 1603.92 1640.54 1658.75 1692.03 1720.59 1744.03 1760.00 1816.24 1829.82 1847.51 1908.52 1934.04 1953.91 1955.60 1970.10 1981.49 2038.48 2057.38 2096.35 2183.70 2211.14 2274.12 2436.52 4341.77 4377.51 4382.68 4396.86 4405.45 4426.42 4450.97 4458.09 4460.40 4479.36 4582.69 4614.55 Zero-point correction= 0.200002 (Hartree/Particle) Thermal correction to Energy= 0.208133 Thermal correction to Enthalpy= 0.209077 Thermal correction to Gibbs Free Energy= 0.167026 Sum of electronic and zero-point Energies= -500.385707 Sum of electronic and thermal Energies= -500.377576 Sum of electronic and thermal Enthalpies= -500.376632 Sum of electronic and thermal Free Energies= -500.418684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.606 33.798 88.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.239 Vibrational 128.828 27.836 18.299 Vibration 1 0.600 1.961 3.839 Vibration 2 0.630 1.866 2.323 Vibration 3 0.648 1.808 1.944 Vibration 4 0.649 1.806 1.933 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.149186D-76 -76.826273 -176.899030 Total V=0 0.147241D+16 15.168029 34.925678 Vib (Bot) 0.369528D-90 -90.432353 -208.228188 Vib (Bot) 1 0.250574D+01 0.398936 0.918584 Vib (Bot) 2 0.111209D+01 0.046139 0.106240 Vib (Bot) 3 0.891012D+00 -0.050116 -0.115397 Vib (Bot) 4 0.885158D+00 -0.052979 -0.121989 Vib (Bot) 5 0.544539D+00 -0.263971 -0.607815 Vib (Bot) 6 0.528134D+00 -0.277256 -0.638405 Vib (Bot) 7 0.433715D+00 -0.362796 -0.835368 Vib (Bot) 8 0.345497D+00 -0.461556 -1.062772 Vib (Bot) 9 0.271203D+00 -0.566705 -1.304886 Vib (V=0) 0.364711D+02 1.561949 3.596520 Vib (V=0) 1 0.305514D+01 0.485031 1.116825 Vib (V=0) 2 0.171932D+01 0.235357 0.541929 Vib (V=0) 3 0.152172D+01 0.182334 0.419838 Vib (V=0) 4 0.151661D+01 0.180875 0.416480 Vib (V=0) 5 0.123927D+01 0.093167 0.214524 Vib (V=0) 6 0.122727D+01 0.088941 0.204794 Vib (V=0) 7 0.116190D+01 0.065168 0.150055 Vib (V=0) 8 0.110776D+01 0.044444 0.102337 Vib (V=0) 9 0.106882D+01 0.028903 0.066551 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547648D+06 5.738501 13.213387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032287 -0.000050873 -0.000029371 2 6 0.000032707 0.000050820 -0.000029281 3 6 -0.000097035 0.000010600 -0.000116157 4 1 -0.000079213 -0.000022729 -0.000014262 5 6 -0.000097586 -0.000010663 -0.000116157 6 1 -0.000079234 0.000022666 -0.000014193 7 1 -0.000005409 0.000011766 0.000005455 8 1 -0.000005388 -0.000011758 0.000005511 9 6 0.000007079 0.000004662 -0.000001003 10 1 -0.000007135 0.000012412 0.000004696 11 1 0.000001935 0.000011365 -0.000007959 12 6 0.000007481 -0.000004548 -0.000000728 13 1 -0.000007123 -0.000012402 0.000004684 14 1 0.000001864 -0.000011384 -0.000008030 15 8 0.000037133 -0.000138237 0.000134663 16 8 0.000037697 0.000138662 0.000134728 17 6 0.000106929 -0.000000471 0.000002846 18 1 0.000011550 0.000000056 0.000032343 19 1 0.000035279 -0.000000013 0.000008591 20 6 0.000040170 -0.000093316 0.000029125 21 1 -0.000007151 0.000006817 -0.000027300 22 6 0.000040290 0.000093381 0.000029104 23 1 -0.000007127 -0.000006813 -0.000027304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138662 RMS 0.000051911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141055 RMS 0.000032627 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 --- 0.00161 0.00355 0.00470 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02743 0.03355 Eigenvalues --- 0.03886 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04952 0.05621 0.06005 0.06332 Eigenvalues --- 0.06822 0.06829 0.07809 0.08034 0.08548 Eigenvalues --- 0.08627 0.08782 0.09604 0.09854 0.10489 Eigenvalues --- 0.10777 0.11099 0.11202 0.11524 0.12402 Eigenvalues --- 0.17095 0.17402 0.19640 0.20340 0.22134 Eigenvalues --- 0.22969 0.24090 0.24612 0.24659 0.27066 Eigenvalues --- 0.27543 0.29843 0.30178 0.31511 0.32415 Eigenvalues --- 0.32906 0.32980 0.33283 0.33622 0.33937 Eigenvalues --- 0.34007 0.34078 0.34311 0.35100 0.35984 Eigenvalues --- 0.36078 0.40020 0.53253 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056288 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92794 -0.00008 0.00000 -0.00025 -0.00025 2.92769 R2 2.06723 -0.00001 0.00000 -0.00002 -0.00002 2.06721 R3 2.94286 0.00000 0.00000 -0.00011 -0.00011 2.94276 R4 2.85552 0.00000 0.00000 0.00004 0.00004 2.85556 R5 2.92795 -0.00008 0.00000 -0.00025 -0.00025 2.92769 R6 2.06723 -0.00001 0.00000 -0.00002 -0.00002 2.06721 R7 2.94286 0.00000 0.00000 -0.00010 -0.00010 2.94276 R8 2.85552 0.00000 0.00000 0.00004 0.00004 2.85556 R9 2.07309 0.00001 0.00000 0.00003 0.00003 2.07312 R10 2.93616 -0.00012 0.00000 -0.00030 -0.00030 2.93587 R11 2.69273 0.00014 0.00000 0.00028 0.00028 2.69301 R12 2.07309 0.00001 0.00000 0.00003 0.00003 2.07312 R13 2.69273 0.00014 0.00000 0.00028 0.00028 2.69301 R14 2.07388 -0.00001 0.00000 -0.00002 -0.00002 2.07387 R15 2.06761 -0.00001 0.00000 -0.00003 -0.00003 2.06758 R16 2.94066 -0.00004 0.00000 -0.00016 -0.00016 2.94050 R17 2.07388 -0.00001 0.00000 -0.00002 -0.00002 2.07387 R18 2.06761 -0.00001 0.00000 -0.00003 -0.00003 2.06758 R19 2.67127 -0.00002 0.00000 -0.00017 -0.00017 2.67110 R20 2.67128 -0.00002 0.00000 -0.00017 -0.00017 2.67110 R21 2.07810 0.00003 0.00000 0.00015 0.00015 2.07824 R22 2.07246 0.00003 0.00000 0.00017 0.00017 2.07262 R23 2.05356 -0.00002 0.00000 -0.00006 -0.00006 2.05350 R24 2.53000 -0.00010 0.00000 -0.00018 -0.00018 2.52982 R25 2.05356 -0.00002 0.00000 -0.00006 -0.00006 2.05350 A1 1.91608 0.00001 0.00000 0.00001 0.00001 1.91609 A2 1.85126 0.00000 0.00000 0.00021 0.00021 1.85147 A3 1.89970 -0.00002 0.00000 -0.00025 -0.00025 1.89946 A4 1.93865 0.00000 0.00000 -0.00006 -0.00006 1.93859 A5 1.96501 -0.00001 0.00000 -0.00014 -0.00014 1.96487 A6 1.88921 0.00002 0.00000 0.00025 0.00025 1.88946 A7 1.91608 0.00001 0.00000 0.00001 0.00001 1.91609 A8 1.85126 0.00000 0.00000 0.00021 0.00021 1.85147 A9 1.89970 -0.00002 0.00000 -0.00024 -0.00024 1.89946 A10 1.93865 0.00000 0.00000 -0.00006 -0.00006 1.93859 A11 1.96501 -0.00001 0.00000 -0.00014 -0.00014 1.96487 A12 1.88921 0.00002 0.00000 0.00025 0.00025 1.88946 A13 1.90857 -0.00001 0.00000 0.00002 0.00002 1.90859 A14 1.91156 0.00001 0.00000 -0.00003 -0.00003 1.91154 A15 1.98593 -0.00002 0.00000 -0.00072 -0.00072 1.98521 A16 1.95472 -0.00001 0.00000 -0.00004 -0.00004 1.95468 A17 1.87151 0.00006 0.00000 0.00081 0.00081 1.87232 A18 1.83133 -0.00004 0.00000 -0.00005 -0.00005 1.83128 A19 1.91156 0.00001 0.00000 -0.00003 -0.00003 1.91154 A20 1.90857 -0.00001 0.00000 0.00002 0.00002 1.90859 A21 1.98593 -0.00002 0.00000 -0.00072 -0.00072 1.98521 A22 1.95472 -0.00001 0.00000 -0.00004 -0.00004 1.95468 A23 1.83133 -0.00004 0.00000 -0.00005 -0.00005 1.83128 A24 1.87151 0.00006 0.00000 0.00081 0.00081 1.87232 A25 1.91173 0.00001 0.00000 0.00007 0.00007 1.91181 A26 1.90622 0.00001 0.00000 0.00011 0.00011 1.90633 A27 1.90896 -0.00001 0.00000 -0.00007 -0.00007 1.90889 A28 1.86466 0.00000 0.00000 -0.00004 -0.00004 1.86462 A29 1.93464 0.00000 0.00000 -0.00005 -0.00005 1.93459 A30 1.93700 0.00000 0.00000 -0.00002 -0.00002 1.93698 A31 1.90896 -0.00001 0.00000 -0.00007 -0.00007 1.90889 A32 1.91174 0.00001 0.00000 0.00007 0.00007 1.91181 A33 1.90622 0.00001 0.00000 0.00011 0.00011 1.90633 A34 1.93464 0.00000 0.00000 -0.00005 -0.00005 1.93459 A35 1.93700 0.00000 0.00000 -0.00002 -0.00002 1.93698 A36 1.86466 0.00000 0.00000 -0.00004 -0.00004 1.86462 A37 1.89753 0.00010 0.00000 0.00070 0.00070 1.89823 A38 1.89753 0.00010 0.00000 0.00070 0.00070 1.89823 A39 1.88572 -0.00013 0.00000 -0.00008 -0.00008 1.88564 A40 1.92906 0.00002 0.00000 -0.00004 -0.00004 1.92902 A41 1.89900 0.00005 0.00000 0.00020 0.00020 1.89920 A42 1.92906 0.00002 0.00000 -0.00004 -0.00004 1.92902 A43 1.89900 0.00005 0.00000 0.00020 0.00020 1.89920 A44 1.92120 -0.00002 0.00000 -0.00023 -0.00023 1.92097 A45 2.12093 -0.00002 0.00000 -0.00021 -0.00021 2.12072 A46 1.99743 0.00000 0.00000 -0.00009 -0.00009 1.99734 A47 2.16483 0.00002 0.00000 0.00029 0.00029 2.16512 A48 1.99743 0.00000 0.00000 -0.00009 -0.00009 1.99734 A49 2.12093 -0.00002 0.00000 -0.00021 -0.00021 2.12072 A50 2.16483 0.00002 0.00000 0.00029 0.00029 2.16512 D1 -1.03108 -0.00002 0.00000 -0.00008 -0.00008 -1.03116 D2 3.10400 -0.00001 0.00000 -0.00003 -0.00003 3.10397 D3 1.06087 0.00004 0.00000 0.00050 0.00050 1.06137 D4 1.06483 -0.00002 0.00000 -0.00003 -0.00003 1.06481 D5 -1.08326 -0.00001 0.00000 0.00002 0.00002 -1.08324 D6 -3.12640 0.00004 0.00000 0.00055 0.00055 -3.12585 D7 3.09408 0.00000 0.00000 0.00025 0.00025 3.09433 D8 0.94598 0.00001 0.00000 0.00030 0.00030 0.94628 D9 -1.09715 0.00006 0.00000 0.00083 0.00083 -1.09633 D10 1.08152 0.00000 0.00000 -0.00004 -0.00004 1.08148 D11 -1.04204 0.00000 0.00000 0.00002 0.00002 -1.04202 D12 -3.07866 -0.00001 0.00000 -0.00005 -0.00005 -3.07871 D13 -3.12050 0.00000 0.00000 0.00006 0.00006 -3.12044 D14 1.03912 0.00001 0.00000 0.00012 0.00012 1.03924 D15 -0.99750 0.00000 0.00000 0.00006 0.00006 -0.99744 D16 -0.95479 0.00001 0.00000 0.00001 0.00001 -0.95477 D17 -3.07835 0.00001 0.00000 0.00007 0.00007 -3.07828 D18 1.16821 0.00000 0.00000 0.00001 0.00001 1.16822 D19 2.14390 0.00000 0.00000 -0.00019 -0.00019 2.14371 D20 -0.99673 0.00000 0.00000 -0.00028 -0.00028 -0.99702 D21 0.01530 0.00001 0.00000 0.00006 0.00006 0.01536 D22 -3.12533 0.00000 0.00000 -0.00003 -0.00003 -3.12536 D23 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D24 1.00802 0.00000 0.00000 -0.00003 -0.00003 1.00798 D25 -3.10401 0.00001 0.00000 0.00004 0.00004 -3.10397 D26 1.03108 0.00002 0.00000 0.00009 0.00009 1.03116 D27 -1.06088 -0.00004 0.00000 -0.00049 -0.00049 -1.06137 D28 1.08326 0.00001 0.00000 -0.00002 -0.00002 1.08324 D29 -1.06484 0.00002 0.00000 0.00003 0.00003 -1.06481 D30 3.12639 -0.00004 0.00000 -0.00054 -0.00054 3.12585 D31 -0.94599 -0.00001 0.00000 -0.00029 -0.00029 -0.94628 D32 -3.09409 0.00000 0.00000 -0.00024 -0.00024 -3.09433 D33 1.09714 -0.00006 0.00000 -0.00082 -0.00082 1.09633 D34 1.04203 0.00000 0.00000 -0.00001 -0.00001 1.04202 D35 3.07865 0.00001 0.00000 0.00005 0.00005 3.07871 D36 -1.08153 0.00000 0.00000 0.00005 0.00005 -1.08148 D37 -1.03913 -0.00001 0.00000 -0.00012 -0.00012 -1.03924 D38 0.99749 0.00000 0.00000 -0.00005 -0.00005 0.99744 D39 3.12049 0.00000 0.00000 -0.00006 -0.00006 3.12044 D40 3.07834 -0.00001 0.00000 -0.00007 -0.00007 3.07828 D41 -1.16822 0.00000 0.00000 0.00000 0.00000 -1.16822 D42 0.95478 -0.00001 0.00000 0.00000 0.00000 0.95477 D43 0.99673 0.00000 0.00000 0.00028 0.00028 0.99702 D44 -2.14390 0.00000 0.00000 0.00019 0.00019 -2.14371 D45 3.12533 0.00000 0.00000 0.00003 0.00003 3.12536 D46 -0.01530 -0.00001 0.00000 -0.00006 -0.00006 -0.01536 D47 -1.00802 0.00000 0.00000 0.00004 0.00004 -1.00798 D48 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 2.12054 -0.00001 0.00000 -0.00002 -0.00002 2.12052 D51 -2.13814 0.00004 0.00000 0.00089 0.00089 -2.13725 D52 -2.12052 0.00001 0.00000 0.00001 0.00001 -2.12052 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.02452 0.00005 0.00000 0.00090 0.00090 2.02542 D55 2.13815 -0.00004 0.00000 -0.00091 -0.00091 2.13725 D56 -2.02450 -0.00005 0.00000 -0.00092 -0.00092 -2.02542 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 1.86345 -0.00002 0.00000 0.00117 0.00117 1.86462 D59 -2.30694 0.00000 0.00000 0.00132 0.00132 -2.30563 D60 -0.22574 0.00000 0.00000 0.00164 0.00164 -0.22411 D61 -1.86347 0.00002 0.00000 -0.00115 -0.00115 -1.86462 D62 0.22572 0.00000 0.00000 -0.00162 -0.00162 0.22411 D63 2.30693 0.00000 0.00000 -0.00130 -0.00130 2.30563 D64 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D65 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D66 -2.10432 0.00000 0.00000 -0.00009 -0.00009 -2.10441 D67 -2.10969 0.00000 0.00000 -0.00002 -0.00002 -2.10971 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.06917 -0.00001 0.00000 -0.00010 -0.00010 2.06907 D70 2.10434 0.00000 0.00000 0.00007 0.00007 2.10441 D71 -2.06915 0.00001 0.00000 0.00009 0.00009 -2.06907 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 0.37700 -0.00003 0.00000 -0.00283 -0.00283 0.37418 D74 -1.73569 0.00001 0.00000 -0.00270 -0.00270 -1.73839 D75 2.43603 -0.00002 0.00000 -0.00252 -0.00252 2.43351 D76 -0.37700 0.00003 0.00000 0.00282 0.00282 -0.37418 D77 1.73569 -0.00001 0.00000 0.00269 0.00269 1.73839 D78 -2.43602 0.00002 0.00000 0.00251 0.00251 -2.43351 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 3.14060 0.00000 0.00000 0.00010 0.00010 3.14070 D81 -3.14060 0.00000 0.00000 -0.00010 -0.00010 -3.14070 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:18:05 2018.