Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7260. 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 16-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 2\Products\endo\endo_product_B3LYP.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 0.73137 -1.29456 0.10786 H 0.71256 -2.3878 0.142 C 0.63222 -0.66938 1.4799 H 0.56654 -1.27777 2.37787 C 0.63222 0.66937 1.4799 H 0.56654 1.27776 2.37788 C 0.73137 1.29456 0.10786 H 0.71256 2.3878 0.14201 C 2.03437 -0.77799 -0.57071 H 2.90151 -1.16974 -0.03059 H 2.09466 -1.16853 -1.59455 C 2.03437 0.77799 -0.57071 H 2.90151 1.16974 -0.03059 H 2.09466 1.16853 -1.59454 C -2.34454 0. 0.28276 C -0.44042 0.77691 -0.76354 C -0.44042 -0.7769 -0.76354 H -3.40497 0. 0.0028 H -0.34929 1.18781 -1.77664 H -0.34929 -1.18781 -1.77665 H -2.24317 0. 1.37783 O -1.7267 -1.14383 -0.27222 O -1.7267 1.14383 -0.27222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(1,3) 1.511 estimate D2E/DX2 ! ! R3 R(1,9) 1.5573 estimate D2E/DX2 ! ! R4 R(1,17) 1.5493 estimate D2E/DX2 ! ! R5 R(3,4) 1.0866 estimate D2E/DX2 ! ! R6 R(3,5) 1.3387 estimate D2E/DX2 ! ! R7 R(5,6) 1.0866 estimate D2E/DX2 ! ! R8 R(5,7) 1.511 estimate D2E/DX2 ! ! R9 R(7,8) 1.0939 estimate D2E/DX2 ! ! R10 R(7,12) 1.5573 estimate D2E/DX2 ! ! R11 R(7,16) 1.5493 estimate D2E/DX2 ! ! R12 R(9,10) 1.0941 estimate D2E/DX2 ! ! R13 R(9,11) 1.0974 estimate D2E/DX2 ! ! R14 R(9,12) 1.556 estimate D2E/DX2 ! ! R15 R(12,13) 1.0941 estimate D2E/DX2 ! ! R16 R(12,14) 1.0974 estimate D2E/DX2 ! ! R17 R(15,18) 1.0968 estimate D2E/DX2 ! ! R18 R(15,21) 1.0997 estimate D2E/DX2 ! ! R19 R(15,22) 1.4135 estimate D2E/DX2 ! ! R20 R(15,23) 1.4135 estimate D2E/DX2 ! ! R21 R(16,17) 1.5538 estimate D2E/DX2 ! ! R22 R(16,19) 1.0971 estimate D2E/DX2 ! ! R23 R(16,23) 1.425 estimate D2E/DX2 ! ! R24 R(17,20) 1.0971 estimate D2E/DX2 ! ! R25 R(17,22) 1.425 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.5825 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.069 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.7827 estimate D2E/DX2 ! ! A4 A(3,1,9) 108.2597 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8346 estimate D2E/DX2 ! ! A6 A(9,1,17) 106.0766 estimate D2E/DX2 ! ! A7 A(1,3,4) 121.5123 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.4405 estimate D2E/DX2 ! ! A9 A(4,3,5) 124.0472 estimate D2E/DX2 ! ! A10 A(3,5,6) 124.0472 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.4405 estimate D2E/DX2 ! ! A12 A(6,5,7) 121.5122 estimate D2E/DX2 ! ! A13 A(5,7,8) 112.5826 estimate D2E/DX2 ! ! A14 A(5,7,12) 108.2596 estimate D2E/DX2 ! ! A15 A(5,7,16) 108.8347 estimate D2E/DX2 ! ! A16 A(8,7,12) 111.0691 estimate D2E/DX2 ! ! A17 A(8,7,16) 109.7826 estimate D2E/DX2 ! ! A18 A(12,7,16) 106.0766 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.2238 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.5384 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.3727 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8328 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.98 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8463 estimate D2E/DX2 ! ! A25 A(7,12,9) 109.3728 estimate D2E/DX2 ! ! A26 A(7,12,13) 109.2238 estimate D2E/DX2 ! ! A27 A(7,12,14) 109.5384 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.98 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8463 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.8328 estimate D2E/DX2 ! ! A31 A(18,15,21) 110.0784 estimate D2E/DX2 ! ! A32 A(18,15,22) 108.8075 estimate D2E/DX2 ! ! A33 A(18,15,23) 108.8076 estimate D2E/DX2 ! ! A34 A(21,15,22) 110.5276 estimate D2E/DX2 ! ! A35 A(21,15,23) 110.5276 estimate D2E/DX2 ! ! A36 A(22,15,23) 108.0348 estimate D2E/DX2 ! ! A37 A(7,16,17) 109.5188 estimate D2E/DX2 ! ! A38 A(7,16,19) 109.3555 estimate D2E/DX2 ! ! A39 A(7,16,23) 113.7507 estimate D2E/DX2 ! ! A40 A(17,16,19) 111.9965 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9214 estimate D2E/DX2 ! ! A42 A(19,16,23) 107.2743 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.5188 estimate D2E/DX2 ! ! A44 A(1,17,20) 109.3555 estimate D2E/DX2 ! ! A45 A(1,17,22) 113.7507 estimate D2E/DX2 ! ! A46 A(16,17,20) 111.9965 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9214 estimate D2E/DX2 ! ! A48 A(20,17,22) 107.2742 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.7574 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.7574 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.8761 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.0752 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -122.2997 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 57.7489 estimate D2E/DX2 ! ! D5 D(17,1,3,4) 122.8249 estimate D2E/DX2 ! ! D6 D(17,1,3,5) -57.1265 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -57.1495 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 59.5406 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -178.7878 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 66.9376 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -176.3723 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -54.7007 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -176.3907 estimate D2E/DX2 ! ! D14 D(17,1,9,11) -59.7006 estimate D2E/DX2 ! ! D15 D(17,1,9,12) 61.971 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 177.8496 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -59.0766 estimate D2E/DX2 ! ! D18 D(2,1,17,22) 60.8196 estimate D2E/DX2 ! ! D19 D(3,1,17,16) 54.2164 estimate D2E/DX2 ! ! D20 D(3,1,17,20) 177.2902 estimate D2E/DX2 ! ! D21 D(3,1,17,22) -62.8136 estimate D2E/DX2 ! ! D22 D(9,1,17,16) -62.068 estimate D2E/DX2 ! ! D23 D(9,1,17,20) 61.0058 estimate D2E/DX2 ! ! D24 D(9,1,17,22) -179.098 estimate D2E/DX2 ! ! D25 D(1,3,5,6) 179.9498 estimate D2E/DX2 ! ! D26 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,3,5,6) -0.0001 estimate D2E/DX2 ! ! D28 D(4,3,5,7) -179.9499 estimate D2E/DX2 ! ! D29 D(3,5,7,8) 179.0751 estimate D2E/DX2 ! ! D30 D(3,5,7,12) -57.749 estimate D2E/DX2 ! ! D31 D(3,5,7,16) 57.1264 estimate D2E/DX2 ! ! D32 D(6,5,7,8) -0.876 estimate D2E/DX2 ! ! D33 D(6,5,7,12) 122.2998 estimate D2E/DX2 ! ! D34 D(6,5,7,16) -122.8248 estimate D2E/DX2 ! ! D35 D(5,7,12,9) 54.7007 estimate D2E/DX2 ! ! D36 D(5,7,12,13) -66.9376 estimate D2E/DX2 ! ! D37 D(5,7,12,14) 176.3723 estimate D2E/DX2 ! ! D38 D(8,7,12,9) 178.7879 estimate D2E/DX2 ! ! D39 D(8,7,12,13) 57.1495 estimate D2E/DX2 ! ! D40 D(8,7,12,14) -59.5406 estimate D2E/DX2 ! ! D41 D(16,7,12,9) -61.971 estimate D2E/DX2 ! ! D42 D(16,7,12,13) 176.3907 estimate D2E/DX2 ! ! D43 D(16,7,12,14) 59.7006 estimate D2E/DX2 ! ! D44 D(5,7,16,17) -54.2162 estimate D2E/DX2 ! ! D45 D(5,7,16,19) -177.29 estimate D2E/DX2 ! ! D46 D(5,7,16,23) 62.8137 estimate D2E/DX2 ! ! D47 D(8,7,16,17) -177.8495 estimate D2E/DX2 ! ! D48 D(8,7,16,19) 59.0767 estimate D2E/DX2 ! ! D49 D(8,7,16,23) -60.8196 estimate D2E/DX2 ! ! D50 D(12,7,16,17) 62.0681 estimate D2E/DX2 ! ! D51 D(12,7,16,19) -61.0057 estimate D2E/DX2 ! ! D52 D(12,7,16,23) 179.098 estimate D2E/DX2 ! ! D53 D(1,9,12,7) 0.0 estimate D2E/DX2 ! ! D54 D(1,9,12,13) 120.573 estimate D2E/DX2 ! ! D55 D(1,9,12,14) -120.8797 estimate D2E/DX2 ! ! D56 D(10,9,12,7) -120.5731 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 118.5472 estimate D2E/DX2 ! ! D59 D(11,9,12,7) 120.8796 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -118.5474 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0001 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 139.4518 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -99.5653 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 21.4784 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -139.4518 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 99.5653 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -21.4785 estimate D2E/DX2 ! ! D68 D(7,16,17,1) -0.0001 estimate D2E/DX2 ! ! D69 D(7,16,17,20) -121.4962 estimate D2E/DX2 ! ! D70 D(7,16,17,22) 122.4586 estimate D2E/DX2 ! ! D71 D(19,16,17,1) 121.496 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0001 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -116.0453 estimate D2E/DX2 ! ! D74 D(23,16,17,1) -122.4587 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 116.0452 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0001 estimate D2E/DX2 ! ! D77 D(7,16,23,15) -106.8076 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 12.8639 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 132.1256 estimate D2E/DX2 ! ! D80 D(1,17,22,15) 106.8078 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -12.8638 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -132.1255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276056 2.500526 1.086650 0.000000 5 C 2.397781 3.338077 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589112 3.682566 2.397782 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179318 9 C 1.557270 2.201508 2.486528 3.331434 2.875045 10 H 2.178131 2.510974 2.771577 3.356261 3.288404 11 H 2.184631 2.532278 3.440945 4.257606 3.868958 12 C 2.540412 3.503909 2.875045 3.882627 2.486527 13 H 3.286550 4.180597 3.288404 4.152477 2.771575 14 H 3.289912 4.192053 3.868959 4.909137 3.440945 15 C 3.341816 3.881664 3.277550 3.807437 3.277549 16 C 2.534437 3.487799 2.876681 3.886399 2.489003 17 C 1.549318 2.178156 2.489002 3.336659 2.876680 18 H 4.335461 4.761829 4.350722 4.800679 4.350722 19 H 3.298681 4.194486 3.875251 4.917093 3.440527 20 H 2.174988 2.499745 3.440526 4.255216 3.875251 21 H 3.483761 3.995648 2.954039 3.244571 2.954038 22 O 2.491844 2.769304 2.976495 3.507117 3.452841 23 O 3.483141 4.312072 3.452844 4.259817 2.976498 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 H 4.152478 3.286551 4.180599 1.094137 0.000000 11 H 4.909137 3.289912 4.192054 1.097449 1.759819 12 C 3.331433 1.557270 2.201508 1.555979 2.199388 13 H 3.356259 2.178130 2.510974 2.199388 2.339474 14 H 4.257605 2.184631 2.532278 2.200184 2.926508 15 C 3.807435 3.341815 3.881661 4.528636 5.384012 16 C 3.336658 1.549318 2.178155 2.929067 3.936384 17 C 3.886397 2.534437 3.487798 2.482286 3.443839 18 H 4.800678 4.335460 4.761828 5.524539 6.414132 19 H 4.255216 2.174988 2.499745 3.316689 4.378858 20 H 4.917093 3.298682 4.194488 2.702598 3.690086 21 H 3.244567 3.483759 3.995644 4.764385 5.460739 22 O 4.259813 3.483140 4.312071 3.790585 4.634586 23 O 3.507118 2.491845 2.769303 4.234155 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200185 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959464 4.528635 5.384011 4.959464 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696399 2.929067 3.936383 3.301804 2.307384 18 H 5.844901 5.524539 6.414130 5.844901 1.096757 19 H 3.399757 2.702596 3.690083 2.450797 3.103723 20 H 2.450799 3.316692 4.378860 3.399761 3.103722 21 H 5.386762 4.764384 5.460736 5.386761 1.099744 22 O 4.043751 4.234155 5.179891 4.658144 1.413534 23 O 4.658143 3.790585 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159020 3.159019 0.000000 19 H 1.097056 2.212415 3.730214 0.000000 20 H 2.212415 1.097056 3.730211 2.375613 0.000000 21 H 2.904982 2.904982 1.800131 3.866310 3.866310 22 O 2.363283 1.424969 2.049527 3.097913 2.040217 23 O 1.424969 2.363283 2.049527 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.073097 0.000000 23 O 2.073096 2.287650 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 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406855 1.1622974 1.0592409 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382096795330 -2.446356344429 0.203818509197 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 1.382096795330 -2.446356344429 0.203818509197 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 1.382096795330 -2.446356344429 0.203818509197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382096795330 -2.446356344429 0.203818509197 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.346547309757 -4.512295660484 0.268341318279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.346547309757 -4.512295660484 0.268341318279 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.194726645533 -1.264939254247 2.796605911466 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 8 SP 3 bf 19 - 22 1.194726645533 -1.264939254247 2.796605911466 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 9 SP 1 bf 23 - 26 1.194726645533 -1.264939254247 2.796605911466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.194726645533 -1.264939254247 2.796605911466 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.070605677290 -2.414629738783 4.493528956192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.070605677290 -2.414629738783 4.493528956192 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.194726593564 1.264929716428 2.796609690919 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 14 SP 3 bf 36 - 39 1.194726593564 1.264929716428 2.796609690919 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 15 SP 1 bf 40 - 43 1.194726593564 1.264929716428 2.796609690919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.194726593564 1.264929716428 2.796609690919 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.070601798635 2.414616416412 4.493534625371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.070601798635 2.414616416412 4.493534625371 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.382094805097 2.446356262939 0.203826068102 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 C7 Shell 20 SP 3 bf 53 - 56 1.382094805097 2.446356262939 0.203826068102 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 C7 Shell 21 SP 1 bf 57 - 60 1.382094805097 2.446356262939 0.203826068102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.382094805097 2.446356262939 0.203826068102 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346541455195 4.512295577533 0.268354546362 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 1.346541455195 4.512295577533 0.268354546362 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844398588070 -1.470184244836 -1.078489173342 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 3.844398588070 -1.470184244836 -1.078489173342 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 3.844398588070 -1.470184244836 -1.078489173342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844398588070 -1.470184244836 -1.078489173342 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.483067060505 -2.210480644280 -0.057814073901 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 5.483067060505 -2.210480644280 -0.057814073901 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.958335860961 -2.208195996706 -3.013256928605 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 3.958335860961 -2.208195996706 -3.013256928605 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844396637943 1.470189933685 -1.078483504164 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 3.844396637943 1.470189933685 -1.078483504164 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 3.844396637943 1.470189933685 -1.078483504164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844396637943 1.470189933685 -1.078483504164 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483063190237 2.210484510727 -0.057804625270 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 5.483063190237 2.210484510727 -0.057804625270 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958335770239 2.208207359415 -3.013249369701 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 3.958335770239 2.208207359415 -3.013249369701 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430543992411 -0.000000160149 0.534344837922 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 C15 Shell 42 SP 3 bf 108 - 111 -4.430543992411 -0.000000160149 0.534344837922 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 C15 Shell 43 SP 1 bf 112 - 115 -4.430543992411 -0.000000160149 0.534344837922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430543992411 -0.000000160149 0.534344837922 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832267360062 1.468137595037 -1.442875614916 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 C16 Shell 46 SP 3 bf 123 - 126 -0.832267360062 1.468137595037 -1.442875614916 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 C16 Shell 47 SP 1 bf 127 - 130 -0.832267360062 1.468137595037 -1.442875614916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832267360062 1.468137595037 -1.442875614916 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832267299745 -1.468133988050 -1.442877504642 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 -0.832267299745 -1.468133988050 -1.442877504642 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 -0.832267299745 -1.468133988050 -1.442877504642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832267299745 -1.468133988050 -1.442877504642 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434453047424 -0.000002091039 0.005289550855 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 -6.434453047424 -0.000002091039 0.005289550855 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660052854071 2.244631735755 -3.357370388226 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 -0.660052854071 2.244631735755 -3.357370388226 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.660056541304 -2.244626231967 -3.357374167678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.660056541304 -2.244626231967 -3.357374167678 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.238971115963 -0.000000156214 2.603712116452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.238971115963 -0.000000156214 2.603712116452 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262982325984 -2.161516130113 -0.514422930211 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 O22 Shell 62 SP 3 bf 161 - 164 -3.262982325984 -2.161516130113 -0.514422930211 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 O22 Shell 63 SP 1 bf 165 - 168 -3.262982325984 -2.161516130113 -0.514422930211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262982325984 -2.161516130113 -0.514422930211 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262984304514 2.161515857783 -0.514422930211 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 O23 Shell 66 SP 3 bf 176 - 179 -3.262984304514 2.161515857783 -0.514422930211 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 O23 Shell 67 SP 1 bf 180 - 183 -3.262984304514 2.161515857783 -0.514422930211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262984304514 2.161515857783 -0.514422930211 0.8000000000D+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 674.9065499415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -500.585709602 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58988 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02866 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 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 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -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 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 17 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 31 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 36 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 37 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 38 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 39 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 40 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 41 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 42 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 43 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 44 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 45 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 46 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 47 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 48 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 49 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 50 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 51 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 65 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 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 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 76 3PY 0.00012 0.00007 0.00014 -0.00009 -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 0.00001 0.00001 0.00002 0.00000 0.00003 85 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 86 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 87 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 88 12 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00012 0.00010 -0.00006 -0.00018 0.00024 90 2PX -0.00003 -0.00003 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 -0.00067 -0.00047 0.00016 0.00054 -0.00079 94 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 95 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 96 3PZ 0.00013 0.00002 -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 0.00003 0.00005 -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 -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 115 3PZ 0.00001 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70232 -0.70246 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 127 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 128 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 135 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70211 0.70267 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03646 139 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02516 143 3PX -0.00141 0.00075 -0.00080 -0.00035 -0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 150 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S -0.69655 0.70729 -0.00008 -0.00006 -0.00017 161 2S -0.01800 0.01835 -0.00003 -0.00006 -0.00059 162 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 163 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00947 0.00949 0.00131 0.00086 0.00504 166 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 167 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00581 -0.00588 -0.00019 -0.00036 -0.00057 170 4YY 0.00579 -0.00596 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00579 -0.00586 0.00001 -0.00012 -0.00035 172 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 174 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 175 23 O 1S 0.70728 0.69656 -0.00008 -0.00006 0.00017 176 2S 0.01827 0.01807 -0.00003 -0.00006 0.00059 177 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 179 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00962 0.00934 0.00131 0.00086 -0.00504 181 3PX 0.00036 0.00021 -0.00064 0.00051 -0.00128 182 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00590 -0.00579 -0.00019 -0.00036 0.00057 185 4YY -0.00589 -0.00587 -0.00050 -0.00002 0.00045 186 4ZZ -0.00588 -0.00577 0.00001 -0.00012 0.00035 187 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 188 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 189 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S -0.70218 0.70218 -0.01908 0.01841 -0.00880 2 2S -0.03803 0.03555 -0.00108 0.00107 -0.00038 3 2PX -0.00010 0.00001 -0.00007 -0.00012 0.00002 4 2PY -0.00083 0.00022 -0.00002 -0.00001 0.00002 5 2PZ 0.00007 0.00001 0.00001 0.00014 -0.00007 6 3S 0.03051 -0.01482 0.00272 -0.00370 0.00107 7 3PX -0.00069 0.00032 0.00118 -0.00114 -0.00020 8 3PY 0.00993 -0.00124 0.00000 -0.00030 -0.00001 9 3PZ -0.00008 0.00007 -0.00067 0.00064 0.00118 10 4XX 0.00582 -0.00633 -0.00004 0.00001 0.00000 11 4YY 0.00554 -0.00602 0.00011 -0.00003 0.00012 12 4ZZ 0.00572 -0.00627 0.00000 -0.00002 -0.00013 13 4XY -0.00005 0.00002 -0.00004 0.00004 -0.00001 14 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 15 4YZ 0.00004 -0.00001 0.00001 -0.00001 -0.00003 16 2 H 1S 0.00011 -0.00001 -0.00015 0.00014 -0.00005 17 2S 0.00028 0.00187 -0.00012 0.00029 -0.00010 18 3 C 1S -0.00821 0.00867 -0.00103 0.00086 0.70187 19 2S -0.00022 0.00022 -0.00037 0.00048 0.03493 20 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 21 2PY -0.00007 0.00000 -0.00009 -0.00004 -0.00010 22 2PZ 0.00022 0.00001 0.00012 -0.00015 -0.00031 23 3S -0.01109 0.00313 0.00051 -0.00287 -0.00733 24 3PX -0.00047 0.00004 0.00010 -0.00019 0.00012 25 3PY -0.00127 -0.00053 0.00035 -0.00147 0.00031 26 3PZ 0.00658 -0.00145 -0.00061 0.00139 0.00128 27 4XX 0.00013 -0.00021 -0.00010 0.00010 -0.00666 28 4YY 0.00012 -0.00011 -0.00008 0.00013 -0.00654 29 4ZZ 0.00009 -0.00021 -0.00008 0.00007 -0.00656 30 4XY -0.00002 0.00002 0.00004 -0.00005 0.00001 31 4XZ 0.00002 0.00000 -0.00007 0.00008 -0.00004 32 4YZ 0.00011 -0.00017 0.00005 0.00004 -0.00013 33 4 H 1S -0.00006 -0.00014 0.00007 -0.00007 -0.00038 34 2S -0.00131 0.00017 0.00026 -0.00055 0.00112 35 5 C 1S 0.00821 0.00867 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0.000220 0.001435 -0.033795 17 C -0.048107 0.005480 -0.033795 0.003783 -0.005205 -0.016249 18 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.064674 -0.003932 0.000491 0.000020 -0.000441 0.000160 20 H 0.002838 -0.000193 0.000160 -0.000230 0.006535 0.000491 21 H 0.002649 0.000090 -0.000086 0.000001 -0.000003 -0.000086 22 O 0.000024 -0.000065 0.002811 -0.000061 0.000069 0.000215 23 O -0.049861 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001518 0.001133 0.000408 -0.048107 0.343218 -0.000444 2 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 -0.000004 3 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.000368 4 H -0.000009 0.000018 -0.000082 0.000063 0.002309 -0.000003 5 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.000368 6 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 -0.000003 7 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 -0.000444 8 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 0.000014 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000000 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 0.000000 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 0.000014 13 H 0.583397 -0.036783 0.000002 0.003783 0.000220 0.000000 14 H -0.036783 0.605967 -0.000008 -0.005205 0.001435 0.000000 15 C 0.000002 -0.000008 4.639607 -0.059602 -0.059602 0.364983 16 C 0.003783 -0.005205 -0.059602 4.892630 0.331143 0.003253 17 C 0.000220 0.001435 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003253 0.003252 0.627349 19 H -0.000230 0.006535 0.006309 0.365726 -0.034798 0.000260 20 H 0.000020 -0.000441 0.006309 -0.034798 0.365726 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036361 0.246287 -0.034084 23 O -0.000061 0.000069 0.264797 0.246287 -0.036361 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049861 0.000024 2 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 3 C 0.000872 0.005960 0.001422 0.005344 -0.000935 4 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 5 C 0.005960 0.000872 0.001422 -0.000935 0.005344 6 H -0.000173 0.000019 0.000313 -0.000027 0.000132 7 C -0.064674 0.002838 0.002649 0.000024 -0.049861 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000491 0.000160 -0.000086 0.002811 0.000215 10 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 11 H -0.000441 0.006535 -0.000003 0.000069 0.000001 12 C 0.000160 0.000491 -0.000086 0.000215 0.002811 13 H -0.000230 0.000020 0.000001 0.000001 -0.000061 14 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 -0.036361 0.246287 17 C -0.034798 0.365726 0.001235 0.246287 -0.036361 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627299 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247638 -0.048662 23 O -0.041649 0.002296 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147984 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147984 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 C 0.129723 17 C 0.129723 18 H 0.138807 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263125 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065499415D+02 E-N=-2.515053634705D+03 KE= 4.960199750696D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734628 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470880 28 O -0.425410 1.185419 29 O -0.410119 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552667 32 O -0.380534 1.272573 33 O -0.377141 1.418584 34 O -0.348714 1.567186 35 O -0.344940 1.574103 36 O -0.325571 2.237074 37 O -0.309059 1.459702 38 O -0.302317 1.580025 39 O -0.261942 1.612209 40 O -0.257652 2.138172 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288850 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145293 1.227541 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163582 1.437121 52 V 0.165199 1.462181 53 V 0.184130 1.231470 54 V 0.185444 1.244473 55 V 0.195132 1.330528 56 V 0.206791 1.720957 57 V 0.211609 1.642391 58 V 0.224739 1.678883 59 V 0.228396 1.345011 60 V 0.238406 2.262716 61 V 0.239834 1.342939 62 V 0.256816 1.671844 63 V 0.284356 1.908823 64 V 0.316901 2.134019 65 V 0.344926 1.940995 66 V 0.412314 2.084236 67 V 0.414580 2.306738 68 V 0.482693 1.591793 69 V 0.507011 2.120538 70 V 0.527164 1.955129 71 V 0.535601 1.884557 72 V 0.540798 2.626999 73 V 0.559943 2.117024 74 V 0.564685 2.336915 75 V 0.581442 1.864691 76 V 0.596312 2.428200 77 V 0.607634 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595892 83 V 0.686549 2.258091 84 V 0.708335 2.306681 85 V 0.730288 2.110504 86 V 0.752589 2.250410 87 V 0.794189 2.417480 88 V 0.802983 2.483151 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570432 92 V 0.841881 2.706108 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818865 99 V 0.899358 2.612438 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595913 107 V 1.070070 2.655763 108 V 1.107316 2.604109 109 V 1.108402 2.749575 110 V 1.147202 2.600386 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252885 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806168 124 V 1.636166 2.820494 125 V 1.681340 2.894475 126 V 1.707063 3.007273 127 V 1.707864 2.952999 128 V 1.712530 3.023378 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038214 132 V 1.798944 3.075335 133 V 1.834618 3.160423 134 V 1.851491 3.053066 135 V 1.865302 3.147536 136 V 1.878026 3.566517 137 V 1.928307 3.416686 138 V 1.957434 3.268097 139 V 1.959290 3.421984 140 V 1.999320 3.447028 141 V 2.013071 3.952877 142 V 2.026600 3.614267 143 V 2.043210 3.410266 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817100 150 V 2.222345 3.630895 151 V 2.245368 3.718286 152 V 2.250938 3.954373 153 V 2.282066 3.635575 154 V 2.285167 3.656074 155 V 2.310645 3.676163 156 V 2.364172 3.797309 157 V 2.417371 3.754903 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866000 161 V 2.483784 3.936189 162 V 2.494378 3.967506 163 V 2.546862 4.033789 164 V 2.589885 4.107259 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696776 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205265 171 V 2.743156 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520623 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504520 178 V 3.145812 5.105366 179 V 4.028665 10.807885 180 V 4.182259 10.211083 181 V 4.204139 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418465 10.691727 185 V 4.422059 10.511249 186 V 4.564749 10.565204 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199750696D+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 -0.000001979 -0.000024001 -0.000058903 2 1 -0.000002408 0.000015136 0.000005277 3 6 -0.000001191 0.000043969 0.000021530 4 1 -0.000001159 -0.000010946 0.000005383 5 6 -0.000001561 -0.000043734 0.000021360 6 1 -0.000001081 0.000010922 0.000005559 7 6 -0.000002272 0.000023892 -0.000059046 8 1 -0.000002269 -0.000015224 0.000005360 9 6 0.000011407 -0.000032049 0.000011441 10 1 -0.000009910 0.000003336 -0.000003663 11 1 -0.000003061 0.000002748 0.000004353 12 6 0.000011754 0.000032104 0.000011041 13 1 -0.000009769 -0.000003335 -0.000003650 14 1 -0.000003097 -0.000002688 0.000004480 15 6 0.000004596 -0.000000198 -0.000061251 16 6 0.000055490 -0.000082777 -0.000014275 17 6 0.000055583 0.000082268 -0.000014888 18 1 -0.000016084 0.000000066 0.000024679 19 1 0.000008454 -0.000006886 0.000004878 20 1 0.000008538 0.000007052 0.000005029 21 1 -0.000010347 -0.000000002 -0.000002906 22 8 -0.000044824 0.000012244 0.000044191 23 8 -0.000044809 -0.000011897 0.000044021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082777 RMS 0.000026937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067258 RMS 0.000011638 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 0.01202 0.01598 0.01660 Eigenvalues --- 0.01878 0.01960 0.02818 0.03193 0.03732 Eigenvalues --- 0.04280 0.04484 0.04643 0.04914 0.04918 Eigenvalues --- 0.04948 0.05040 0.05523 0.06591 0.07053 Eigenvalues --- 0.07568 0.07584 0.07741 0.07741 0.08198 Eigenvalues --- 0.08430 0.08753 0.09544 0.10034 0.10169 Eigenvalues --- 0.11850 0.12236 0.12323 0.16000 0.16000 Eigenvalues --- 0.16872 0.18537 0.20613 0.23524 0.24465 Eigenvalues --- 0.25384 0.25490 0.27062 0.27440 0.28311 Eigenvalues --- 0.30382 0.33710 0.33966 0.33966 0.34010 Eigenvalues --- 0.34010 0.34043 0.34339 0.34339 0.34361 Eigenvalues --- 0.34361 0.35203 0.35203 0.38259 0.38898 Eigenvalues --- 0.41947 0.42706 0.51494 RFO step: Lambda=-9.15897772D-08 EMin= 3.75650928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00001 0.00000 -0.00004 -0.00004 2.06721 R2 2.85542 0.00003 0.00000 0.00009 0.00009 2.85551 R3 2.94281 -0.00001 0.00000 -0.00003 -0.00003 2.94279 R4 2.92779 -0.00001 0.00000 -0.00006 -0.00006 2.92773 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.52987 -0.00003 0.00000 -0.00004 -0.00004 2.52983 R7 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R8 2.85542 0.00003 0.00000 0.00009 0.00009 2.85551 R9 2.06725 -0.00002 0.00000 -0.00004 -0.00004 2.06721 R10 2.94281 -0.00001 0.00000 -0.00003 -0.00003 2.94279 R11 2.92779 -0.00001 0.00000 -0.00006 -0.00006 2.92773 R12 2.06762 -0.00001 0.00000 -0.00003 -0.00003 2.06759 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07386 R14 2.94037 0.00002 0.00000 0.00008 0.00008 2.94046 R15 2.06762 -0.00001 0.00000 -0.00003 -0.00003 2.06759 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07386 R17 2.07257 0.00001 0.00000 0.00003 0.00003 2.07260 R18 2.07822 0.00000 0.00000 -0.00001 -0.00001 2.07821 R19 2.67119 -0.00002 0.00000 -0.00005 -0.00005 2.67114 R20 2.67119 -0.00002 0.00000 -0.00005 -0.00005 2.67114 R21 2.93627 -0.00007 0.00000 -0.00029 -0.00029 2.93599 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00015 0.00015 2.69295 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00015 0.00015 2.69295 A1 1.96494 0.00000 0.00000 -0.00005 -0.00005 1.96489 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.91607 0.00000 0.00000 0.00001 0.00001 1.91608 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00002 -0.00002 1.89951 A6 1.85139 0.00000 0.00000 0.00005 0.00005 1.85144 A7 2.12079 0.00000 0.00000 -0.00003 -0.00003 2.12076 A8 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A9 2.16503 0.00001 0.00000 0.00005 0.00005 2.16508 A10 2.16503 0.00001 0.00000 0.00005 0.00005 2.16508 A11 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A12 2.12079 0.00000 0.00000 -0.00003 -0.00003 2.12076 A13 1.96494 0.00000 0.00000 -0.00005 -0.00005 1.96489 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00002 -0.00002 1.89951 A16 1.93852 0.00000 0.00000 0.00003 0.00003 1.93856 A17 1.91607 0.00000 0.00000 0.00001 0.00001 1.91608 A18 1.85139 0.00000 0.00000 0.00005 0.00005 1.85144 A19 1.90632 0.00000 0.00000 0.00001 0.00001 1.90632 A20 1.91181 0.00000 0.00000 -0.00002 -0.00002 1.91178 A21 1.90891 -0.00001 0.00000 -0.00002 -0.00002 1.90889 A22 1.86458 0.00000 0.00000 0.00003 0.00003 1.86461 A23 1.93697 0.00001 0.00000 0.00003 0.00003 1.93700 A24 1.93463 0.00000 0.00000 -0.00001 -0.00001 1.93462 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90631 0.00000 0.00000 0.00001 0.00001 1.90632 A27 1.91181 0.00000 0.00000 -0.00002 -0.00002 1.91178 A28 1.93697 0.00001 0.00000 0.00003 0.00003 1.93700 A29 1.93463 0.00000 0.00000 -0.00001 -0.00001 1.93462 A30 1.86458 0.00000 0.00000 0.00003 0.00003 1.86461 A31 1.92123 -0.00002 0.00000 -0.00018 -0.00018 1.92105 A32 1.89905 0.00002 0.00000 0.00019 0.00019 1.89924 A33 1.89905 0.00002 0.00000 0.00018 0.00018 1.89924 A34 1.92907 0.00000 0.00000 -0.00007 -0.00007 1.92900 A35 1.92907 0.00000 0.00000 -0.00007 -0.00007 1.92900 A36 1.88556 -0.00002 0.00000 -0.00004 -0.00004 1.88553 A37 1.91146 0.00001 0.00000 0.00005 0.00005 1.91151 A38 1.90861 -0.00001 0.00000 -0.00007 -0.00007 1.90855 A39 1.98532 0.00000 0.00000 0.00001 0.00001 1.98534 A40 1.95471 0.00000 0.00000 -0.00006 -0.00006 1.95465 A41 1.83122 0.00000 0.00000 0.00001 0.00001 1.83124 A42 1.87229 0.00001 0.00000 0.00005 0.00005 1.87234 A43 1.91146 0.00001 0.00000 0.00005 0.00005 1.91151 A44 1.90861 -0.00001 0.00000 -0.00007 -0.00007 1.90855 A45 1.98532 0.00000 0.00000 0.00001 0.00001 1.98534 A46 1.95471 0.00000 0.00000 -0.00006 -0.00006 1.95465 A47 1.83122 0.00000 0.00000 0.00001 0.00001 1.83124 A48 1.87229 0.00001 0.00000 0.00006 0.00006 1.87234 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.01529 0.00000 0.00000 0.00005 0.00005 0.01534 D2 -3.12545 0.00001 0.00000 0.00006 0.00006 -3.12539 D3 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D4 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D5 2.14370 0.00000 0.00000 0.00002 0.00002 2.14372 D6 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99701 D7 -0.99745 0.00000 0.00000 0.00002 0.00002 -0.99743 D8 1.03918 0.00000 0.00000 0.00004 0.00004 1.03922 D9 -3.12044 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D10 1.16828 0.00000 0.00000 -0.00004 -0.00004 1.16825 D11 -3.07828 0.00000 0.00000 -0.00001 -0.00001 -3.07829 D12 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95477 D13 -3.07860 0.00000 0.00000 -0.00004 -0.00004 -3.07864 D14 -1.04197 0.00000 0.00000 -0.00002 -0.00002 -1.04199 D15 1.08160 -0.00001 0.00000 -0.00007 -0.00007 1.08153 D16 3.10406 0.00000 0.00000 -0.00006 -0.00006 3.10401 D17 -1.03108 0.00000 0.00000 -0.00014 -0.00014 -1.03122 D18 1.06150 0.00000 0.00000 -0.00011 -0.00011 1.06139 D19 0.94626 0.00000 0.00000 0.00001 0.00001 0.94626 D20 3.09430 0.00000 0.00000 -0.00008 -0.00008 3.09422 D21 -1.09630 0.00000 0.00000 -0.00005 -0.00005 -1.09635 D22 -1.08329 0.00000 0.00000 0.00002 0.00002 -1.08327 D23 1.06475 0.00000 0.00000 -0.00007 -0.00007 1.06469 D24 -3.12585 0.00000 0.00000 -0.00003 -0.00003 -3.12588 D25 3.14072 0.00000 0.00000 -0.00001 -0.00001 3.14070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14072 0.00000 0.00000 0.00001 0.00001 -3.14070 D29 3.12545 -0.00001 0.00000 -0.00006 -0.00006 3.12539 D30 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D31 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99701 D32 -0.01529 0.00000 0.00000 -0.00005 -0.00005 -0.01534 D33 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D34 -2.14370 0.00000 0.00000 -0.00002 -0.00002 -2.14372 D35 0.95471 0.00001 0.00000 0.00006 0.00006 0.95477 D36 -1.16828 0.00000 0.00000 0.00004 0.00004 -1.16825 D37 3.07828 0.00000 0.00000 0.00001 0.00001 3.07829 D38 3.12044 0.00000 0.00000 0.00001 0.00001 3.12044 D39 0.99745 0.00000 0.00000 -0.00002 -0.00002 0.99743 D40 -1.03918 0.00000 0.00000 -0.00004 -0.00004 -1.03922 D41 -1.08160 0.00001 0.00000 0.00007 0.00007 -1.08153 D42 3.07860 0.00000 0.00000 0.00004 0.00004 3.07864 D43 1.04197 0.00000 0.00000 0.00002 0.00002 1.04199 D44 -0.94625 0.00000 0.00000 -0.00001 -0.00001 -0.94626 D45 -3.09429 0.00000 0.00000 0.00008 0.00008 -3.09422 D46 1.09631 0.00000 0.00000 0.00005 0.00005 1.09635 D47 -3.10406 0.00000 0.00000 0.00005 0.00005 -3.10401 D48 1.03108 0.00000 0.00000 0.00014 0.00014 1.03122 D49 -1.06150 0.00000 0.00000 0.00011 0.00011 -1.06139 D50 1.08329 0.00000 0.00000 -0.00002 -0.00002 1.08327 D51 -1.06475 0.00000 0.00000 0.00006 0.00006 -1.06469 D52 3.12585 0.00000 0.00000 0.00003 0.00003 3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D55 -2.10975 0.00000 0.00000 0.00006 0.00006 -2.10969 D56 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 0.00000 0.00004 0.00004 2.06908 D59 2.10975 0.00000 0.00000 -0.00006 -0.00006 2.10969 D60 -2.06904 0.00000 0.00000 -0.00004 -0.00004 -2.06908 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43389 0.00001 0.00000 0.00005 0.00005 2.43394 D63 -1.73774 0.00000 0.00000 -0.00010 -0.00010 -1.73784 D64 0.37487 -0.00001 0.00000 -0.00025 -0.00025 0.37462 D65 -2.43389 -0.00001 0.00000 -0.00005 -0.00005 -2.43394 D66 1.73774 0.00000 0.00000 0.00010 0.00010 1.73784 D67 -0.37487 0.00001 0.00000 0.00025 0.00025 -0.37462 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00000 0.00009 0.00009 -2.12041 D70 2.13731 0.00000 0.00000 0.00005 0.00005 2.13735 D71 2.12051 0.00000 0.00000 -0.00009 -0.00009 2.12041 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D74 -2.13731 0.00000 0.00000 -0.00005 -0.00005 -2.13736 D75 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86414 -0.00001 0.00000 -0.00021 -0.00021 -1.86436 D78 0.22452 0.00000 0.00000 -0.00014 -0.00014 0.22438 D79 2.30603 -0.00001 0.00000 -0.00017 -0.00017 2.30586 D80 1.86415 0.00001 0.00000 0.00021 0.00021 1.86436 D81 -0.22452 0.00000 0.00000 0.00014 0.00014 -0.22438 D82 -2.30602 0.00001 0.00000 0.00017 0.00017 -2.30585 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.579555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7827 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5122 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5826 -DE/DX = 0.0 ! ! A14 A(5,7,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,7,12) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,7,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.2238 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8463 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,12,13) 109.2238 -DE/DX = 0.0 ! ! A27 A(7,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8075 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8076 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5276 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2742 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -122.2997 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 57.7489 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.8249 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1265 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.1495 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -178.7878 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 66.9376 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -176.3723 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -54.7007 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -176.3907 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 61.971 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8496 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.0766 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2164 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.2902 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.8136 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9499 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) -57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.876 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) 122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) 54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) -66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) 176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7879 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -59.5406 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -61.971 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2162 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.29 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.8137 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8196 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 62.0681 -DE/DX = 0.0 ! ! D51 D(12,7,16,19) -61.0057 -DE/DX = 0.0 ! ! D52 D(12,7,16,23) 179.098 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 120.573 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.5731 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.8796 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5474 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4518 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5653 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4518 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5653 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4785 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) -0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.4962 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.8076 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276056 2.500526 1.086650 0.000000 5 C 2.397781 3.338077 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589112 3.682566 2.397782 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179318 9 C 1.557270 2.201508 2.486528 3.331434 2.875045 10 H 2.178131 2.510974 2.771577 3.356261 3.288404 11 H 2.184631 2.532278 3.440945 4.257606 3.868958 12 C 2.540412 3.503909 2.875045 3.882627 2.486527 13 H 3.286550 4.180597 3.288404 4.152477 2.771575 14 H 3.289912 4.192053 3.868959 4.909137 3.440945 15 C 3.341816 3.881664 3.277550 3.807437 3.277549 16 C 2.534437 3.487799 2.876681 3.886399 2.489003 17 C 1.549318 2.178156 2.489002 3.336659 2.876680 18 H 4.335461 4.761829 4.350722 4.800679 4.350722 19 H 3.298681 4.194486 3.875251 4.917093 3.440527 20 H 2.174988 2.499745 3.440526 4.255216 3.875251 21 H 3.483761 3.995648 2.954039 3.244571 2.954038 22 O 2.491844 2.769304 2.976495 3.507117 3.452841 23 O 3.483141 4.312072 3.452844 4.259817 2.976498 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 H 4.152478 3.286551 4.180599 1.094137 0.000000 11 H 4.909137 3.289912 4.192054 1.097449 1.759819 12 C 3.331433 1.557270 2.201508 1.555979 2.199388 13 H 3.356259 2.178130 2.510974 2.199388 2.339474 14 H 4.257605 2.184631 2.532278 2.200184 2.926508 15 C 3.807435 3.341815 3.881661 4.528636 5.384012 16 C 3.336658 1.549318 2.178155 2.929067 3.936384 17 C 3.886397 2.534437 3.487798 2.482286 3.443839 18 H 4.800678 4.335460 4.761828 5.524539 6.414132 19 H 4.255216 2.174988 2.499745 3.316689 4.378858 20 H 4.917093 3.298682 4.194488 2.702598 3.690086 21 H 3.244567 3.483759 3.995644 4.764385 5.460739 22 O 4.259813 3.483140 4.312071 3.790585 4.634586 23 O 3.507118 2.491845 2.769303 4.234155 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200185 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959464 4.528635 5.384011 4.959464 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696399 2.929067 3.936383 3.301804 2.307384 18 H 5.844901 5.524539 6.414130 5.844901 1.096757 19 H 3.399757 2.702596 3.690083 2.450797 3.103723 20 H 2.450799 3.316692 4.378860 3.399761 3.103722 21 H 5.386762 4.764384 5.460736 5.386761 1.099744 22 O 4.043751 4.234155 5.179891 4.658144 1.413534 23 O 4.658143 3.790585 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159020 3.159019 0.000000 19 H 1.097056 2.212415 3.730214 0.000000 20 H 2.212415 1.097056 3.730211 2.375613 0.000000 21 H 2.904982 2.904982 1.800131 3.866310 3.866310 22 O 2.363283 1.424969 2.049527 3.097913 2.040217 23 O 1.424969 2.363283 2.049527 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.073097 0.000000 23 O 2.073096 2.287650 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 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406855 1.1622974 1.0592409 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|DT2315|16- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.731374,-1.294 556,0.107856|H,0.712562,-2.387804,0.142|C,0.632222,-0.669377,1.4799|H, 0.56654,-1.277767,2.377873|C,0.632222,0.669372,1.479902|H,0.566538,1.2 7776,2.377876|C,0.731373,1.294556,0.10786|H,0.712559,2.387804,0.142007 |C,2.034368,-0.777988,-0.570712|H,2.901514,-1.169736,-0.030594|H,2.094 661,-1.168527,-1.594547|C,2.034367,0.777991,-0.570709|H,2.901512,1.169 738,-0.030589|H,2.094661,1.168533,-1.594543|C,-2.344543,0.,0.282763|C, -0.440417,0.776905,-0.763537|C,-0.440417,-0.776903,-0.763538|H,-3.4049 66,-0.000001,0.002799|H,-0.349285,1.187808,-1.776644|H,-0.349287,-1.18 7805,-1.776646|H,-2.243167,0.,1.377825|O,-1.726696,-1.143825,-0.272221 |O,-1.726697,1.143825,-0.272221||Version=EM64W-G09RevD.01|State=1-A|HF =-500.5857096|RMSD=7.317e-009|RMSF=2.694e-005|Dipole=0.6591717,0.00000 08,0.0346826|Quadrupole=-0.7082084,-1.3340633,2.0422717,-0.0000022,-1. 448852,-0.0000007|PG=C01 [X(C9H12O2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:28:41 2017. 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:\Y3\TS\Exercise 2\Products\endo\endo_product_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.731374,-1.294556,0.107856 H,0,0.712562,-2.387804,0.142 C,0,0.632222,-0.669377,1.4799 H,0,0.56654,-1.277767,2.377873 C,0,0.632222,0.669372,1.479902 H,0,0.566538,1.27776,2.377876 C,0,0.731373,1.294556,0.10786 H,0,0.712559,2.387804,0.142007 C,0,2.034368,-0.777988,-0.570712 H,0,2.901514,-1.169736,-0.030594 H,0,2.094661,-1.168527,-1.594547 C,0,2.034367,0.777991,-0.570709 H,0,2.901512,1.169738,-0.030589 H,0,2.094661,1.168533,-1.594543 C,0,-2.344543,0.,0.282763 C,0,-0.440417,0.776905,-0.763537 C,0,-0.440417,-0.776903,-0.763538 H,0,-3.404966,-0.000001,0.002799 H,0,-0.349285,1.187808,-1.776644 H,0,-0.349287,-1.187805,-1.776646 H,0,-2.243167,0.,1.377825 O,0,-1.726696,-1.143825,-0.272221 O,0,-1.726697,1.143825,-0.272221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3387 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.069 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.7827 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8346 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 106.0766 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.5123 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4405 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.0472 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4405 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5122 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5826 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 108.8347 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(12,7,16) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.2238 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.3727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.8463 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 109.2238 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8075 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(7,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(7,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(7,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2742 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.8761 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.0752 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -122.2997 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 57.7489 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 122.8249 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -57.1265 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -57.1495 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 59.5406 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -178.7878 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 66.9376 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -176.3723 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -54.7007 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -176.3907 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -59.7006 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 61.971 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 177.8496 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -59.0766 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 60.8196 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 54.2164 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) 177.2902 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,22) -62.8136 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -62.068 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 61.0058 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) -179.098 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 179.9498 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -179.9499 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.0751 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) -57.749 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 57.1264 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.876 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) 122.2998 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -122.8248 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) 54.7007 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) -66.9376 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) 176.3723 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 178.7879 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -59.5406 calculate D2E/DX2 analytically ! ! D41 D(16,7,12,9) -61.971 calculate D2E/DX2 analytically ! ! D42 D(16,7,12,13) 176.3907 calculate D2E/DX2 analytically ! ! D43 D(16,7,12,14) 59.7006 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -54.2162 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) -177.29 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,23) 62.8137 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) 59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,23) -60.8196 calculate D2E/DX2 analytically ! ! D50 D(12,7,16,17) 62.0681 calculate D2E/DX2 analytically ! ! D51 D(12,7,16,19) -61.0057 calculate D2E/DX2 analytically ! ! D52 D(12,7,16,23) 179.098 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) 120.573 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) -120.8797 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -120.5731 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5472 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 120.8796 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.5474 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 139.4518 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -99.5653 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 21.4784 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -139.4518 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 99.5653 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -21.4785 calculate D2E/DX2 analytically ! ! D68 D(7,16,17,1) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(7,16,17,20) -121.4962 calculate D2E/DX2 analytically ! ! D70 D(7,16,17,22) 122.4586 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) 121.496 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -116.0453 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) -122.4587 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 116.0452 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,16,23,15) -106.8076 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 12.8639 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 132.1256 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) 106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -12.8638 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -132.1255 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276056 2.500526 1.086650 0.000000 5 C 2.397781 3.338077 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589112 3.682566 2.397782 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179318 9 C 1.557270 2.201508 2.486528 3.331434 2.875045 10 H 2.178131 2.510974 2.771577 3.356261 3.288404 11 H 2.184631 2.532278 3.440945 4.257606 3.868958 12 C 2.540412 3.503909 2.875045 3.882627 2.486527 13 H 3.286550 4.180597 3.288404 4.152477 2.771575 14 H 3.289912 4.192053 3.868959 4.909137 3.440945 15 C 3.341816 3.881664 3.277550 3.807437 3.277549 16 C 2.534437 3.487799 2.876681 3.886399 2.489003 17 C 1.549318 2.178156 2.489002 3.336659 2.876680 18 H 4.335461 4.761829 4.350722 4.800679 4.350722 19 H 3.298681 4.194486 3.875251 4.917093 3.440527 20 H 2.174988 2.499745 3.440526 4.255216 3.875251 21 H 3.483761 3.995648 2.954039 3.244571 2.954038 22 O 2.491844 2.769304 2.976495 3.507117 3.452841 23 O 3.483141 4.312072 3.452844 4.259817 2.976498 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 H 4.152478 3.286551 4.180599 1.094137 0.000000 11 H 4.909137 3.289912 4.192054 1.097449 1.759819 12 C 3.331433 1.557270 2.201508 1.555979 2.199388 13 H 3.356259 2.178130 2.510974 2.199388 2.339474 14 H 4.257605 2.184631 2.532278 2.200184 2.926508 15 C 3.807435 3.341815 3.881661 4.528636 5.384012 16 C 3.336658 1.549318 2.178155 2.929067 3.936384 17 C 3.886397 2.534437 3.487798 2.482286 3.443839 18 H 4.800678 4.335460 4.761828 5.524539 6.414132 19 H 4.255216 2.174988 2.499745 3.316689 4.378858 20 H 4.917093 3.298682 4.194488 2.702598 3.690086 21 H 3.244567 3.483759 3.995644 4.764385 5.460739 22 O 4.259813 3.483140 4.312071 3.790585 4.634586 23 O 3.507118 2.491845 2.769303 4.234155 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200185 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337060 1.097449 1.759819 0.000000 15 C 4.959464 4.528635 5.384011 4.959464 0.000000 16 C 3.301803 2.482285 3.443838 2.696398 2.307384 17 C 2.696399 2.929067 3.936383 3.301804 2.307384 18 H 5.844901 5.524539 6.414130 5.844901 1.096757 19 H 3.399757 2.702596 3.690083 2.450797 3.103723 20 H 2.450799 3.316692 4.378860 3.399761 3.103722 21 H 5.386762 4.764384 5.460736 5.386761 1.099744 22 O 4.043751 4.234155 5.179891 4.658144 1.413534 23 O 4.658143 3.790585 4.634585 4.043751 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 3.159020 3.159019 0.000000 19 H 1.097056 2.212415 3.730214 0.000000 20 H 2.212415 1.097056 3.730211 2.375613 0.000000 21 H 2.904982 2.904982 1.800131 3.866310 3.866310 22 O 2.363283 1.424969 2.049527 3.097913 2.040217 23 O 1.424969 2.363283 2.049527 2.040217 3.097911 21 22 23 21 H 0.000000 22 O 2.073097 0.000000 23 O 2.073096 2.287650 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 0.731374 -1.294556 0.107856 2 1 0 0.712562 -2.387804 0.142000 3 6 0 0.632222 -0.669377 1.479900 4 1 0 0.566540 -1.277767 2.377873 5 6 0 0.632222 0.669372 1.479902 6 1 0 0.566538 1.277760 2.377876 7 6 0 0.731373 1.294556 0.107860 8 1 0 0.712559 2.387804 0.142007 9 6 0 2.034368 -0.777988 -0.570712 10 1 0 2.901514 -1.169736 -0.030594 11 1 0 2.094661 -1.168527 -1.594547 12 6 0 2.034367 0.777991 -0.570709 13 1 0 2.901512 1.169738 -0.030589 14 1 0 2.094661 1.168533 -1.594543 15 6 0 -2.344543 0.000000 0.282763 16 6 0 -0.440417 0.776905 -0.763537 17 6 0 -0.440417 -0.776903 -0.763538 18 1 0 -3.404966 -0.000001 0.002799 19 1 0 -0.349285 1.187808 -1.776644 20 1 0 -0.349287 -1.187805 -1.776646 21 1 0 -2.243167 0.000000 1.377825 22 8 0 -1.726696 -1.143825 -0.272221 23 8 0 -1.726697 1.143825 -0.272221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406855 1.1622974 1.0592409 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382096795330 -2.446356344429 0.203818509197 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 1.382096795330 -2.446356344429 0.203818509197 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 1.382096795330 -2.446356344429 0.203818509197 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382096795330 -2.446356344429 0.203818509197 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.346547309757 -4.512295660484 0.268341318279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.346547309757 -4.512295660484 0.268341318279 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.194726645533 -1.264939254247 2.796605911466 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 8 SP 3 bf 19 - 22 1.194726645533 -1.264939254247 2.796605911466 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 9 SP 1 bf 23 - 26 1.194726645533 -1.264939254247 2.796605911466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.194726645533 -1.264939254247 2.796605911466 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.070605677290 -2.414629738783 4.493528956192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.070605677290 -2.414629738783 4.493528956192 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.194726593564 1.264929716428 2.796609690919 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 14 SP 3 bf 36 - 39 1.194726593564 1.264929716428 2.796609690919 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 15 SP 1 bf 40 - 43 1.194726593564 1.264929716428 2.796609690919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.194726593564 1.264929716428 2.796609690919 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.070601798635 2.414616416412 4.493534625371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.070601798635 2.414616416412 4.493534625371 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.382094805097 2.446356262939 0.203826068102 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 C7 Shell 20 SP 3 bf 53 - 56 1.382094805097 2.446356262939 0.203826068102 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 C7 Shell 21 SP 1 bf 57 - 60 1.382094805097 2.446356262939 0.203826068102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.382094805097 2.446356262939 0.203826068102 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.346541455195 4.512295577533 0.268354546362 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 1.346541455195 4.512295577533 0.268354546362 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.844398588070 -1.470184244836 -1.078489173342 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 3.844398588070 -1.470184244836 -1.078489173342 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 3.844398588070 -1.470184244836 -1.078489173342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.844398588070 -1.470184244836 -1.078489173342 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.483067060505 -2.210480644280 -0.057814073901 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 5.483067060505 -2.210480644280 -0.057814073901 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.958335860961 -2.208195996706 -3.013256928605 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 3.958335860961 -2.208195996706 -3.013256928605 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.844396637943 1.470189933685 -1.078483504164 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 3.844396637943 1.470189933685 -1.078483504164 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 3.844396637943 1.470189933685 -1.078483504164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.844396637943 1.470189933685 -1.078483504164 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.483063190237 2.210484510727 -0.057804625270 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 5.483063190237 2.210484510727 -0.057804625270 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958335770239 2.208207359415 -3.013249369701 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 3.958335770239 2.208207359415 -3.013249369701 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430543992411 -0.000000160149 0.534344837922 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 C15 Shell 42 SP 3 bf 108 - 111 -4.430543992411 -0.000000160149 0.534344837922 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 C15 Shell 43 SP 1 bf 112 - 115 -4.430543992411 -0.000000160149 0.534344837922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430543992411 -0.000000160149 0.534344837922 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832267360062 1.468137595037 -1.442875614916 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 C16 Shell 46 SP 3 bf 123 - 126 -0.832267360062 1.468137595037 -1.442875614916 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 C16 Shell 47 SP 1 bf 127 - 130 -0.832267360062 1.468137595037 -1.442875614916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832267360062 1.468137595037 -1.442875614916 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832267299745 -1.468133988050 -1.442877504642 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 -0.832267299745 -1.468133988050 -1.442877504642 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 -0.832267299745 -1.468133988050 -1.442877504642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832267299745 -1.468133988050 -1.442877504642 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.434453047424 -0.000002091039 0.005289550855 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 -6.434453047424 -0.000002091039 0.005289550855 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660052854071 2.244631735755 -3.357370388226 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 -0.660052854071 2.244631735755 -3.357370388226 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.660056541304 -2.244626231967 -3.357374167678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.660056541304 -2.244626231967 -3.357374167678 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.238971115963 -0.000000156214 2.603712116452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.238971115963 -0.000000156214 2.603712116452 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262982325984 -2.161516130113 -0.514422930211 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 O22 Shell 62 SP 3 bf 161 - 164 -3.262982325984 -2.161516130113 -0.514422930211 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 O22 Shell 63 SP 1 bf 165 - 168 -3.262982325984 -2.161516130113 -0.514422930211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262982325984 -2.161516130113 -0.514422930211 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262984304514 2.161515857783 -0.514422930211 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 O23 Shell 66 SP 3 bf 176 - 179 -3.262984304514 2.161515857783 -0.514422930211 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 O23 Shell 67 SP 1 bf 180 - 183 -3.262984304514 2.161515857783 -0.514422930211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262984304514 2.161515857783 -0.514422930211 0.8000000000D+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 674.9065499415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 2\Products\endo\endo_product_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.38D-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 7.78D-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 9.30D-05. 54 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= 3.23D-13 7.88D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.46D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 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 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -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 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 17 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 21 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00009 0.00025 0.00091 0.00003 0.00294 24 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 25 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 26 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 31 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 34 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 35 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 36 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 37 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 38 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 39 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 40 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 41 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 42 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 43 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 44 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 45 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 46 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 47 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 48 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 49 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 50 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 51 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 52 7 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 53 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 54 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 55 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 56 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 57 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 58 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 59 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 60 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 61 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 62 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 63 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 64 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 65 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 66 4YZ 0.00000 0.00001 0.00003 -0.00003 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 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 76 3PY 0.00012 0.00007 0.00014 -0.00009 -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 0.00001 0.00001 0.00002 0.00000 0.00003 85 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 86 11 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 87 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 88 12 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00012 0.00010 -0.00006 -0.00018 0.00024 90 2PX -0.00003 -0.00003 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 -0.00067 -0.00047 0.00016 0.00054 -0.00079 94 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 95 3PY 0.00011 -0.00007 -0.00014 0.00009 -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 0.00003 0.00005 -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 -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 115 3PZ 0.00001 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70232 -0.70246 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 127 3S 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-0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 150 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00000 0.00010 0.00232 0.00039 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 159 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 160 22 O 1S -0.69647 0.70737 -0.00008 -0.00006 -0.00017 161 2S -0.01799 0.01835 -0.00003 -0.00006 -0.00059 162 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 163 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00947 0.00949 0.00131 0.00086 0.00504 166 3PX 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156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54247 159 2S 0.33106 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96183 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96183 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941697 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941698 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008008 0.000148 -0.045469 0.005446 0.360506 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 10 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 11 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 12 C -0.043913 0.005288 -0.030771 -0.000116 -0.029883 0.003026 13 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 14 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 15 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 16 C -0.048107 0.005480 -0.028431 0.000063 -0.026687 0.002309 17 C 0.343218 -0.037270 -0.026687 0.002309 -0.028431 0.000063 18 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 19 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 20 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 21 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 22 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 23 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 7 8 9 10 11 12 1 C 0.008008 0.000148 0.327552 -0.025572 -0.036319 -0.043913 2 H 0.000148 0.000001 -0.036562 -0.002562 -0.001858 0.005288 3 C -0.045469 0.006232 -0.029883 -0.004543 0.005205 -0.030771 4 H 0.005446 -0.000137 0.003026 0.000506 -0.000170 -0.000116 5 C 0.360506 -0.036686 -0.030771 0.002201 0.000968 -0.029883 6 H -0.042708 -0.005661 -0.000116 -0.000009 0.000018 0.003026 7 C 5.082384 0.369219 -0.043913 0.001518 0.001133 0.327552 8 H 0.369219 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.043913 0.005288 5.111681 0.367222 0.360620 0.351544 10 H 0.001518 -0.000133 0.367222 0.583397 -0.036783 -0.030269 11 H 0.001133 -0.000157 0.360620 -0.036783 0.605967 -0.032473 12 C 0.327552 -0.036562 0.351544 -0.030269 -0.032473 5.111681 13 H -0.025572 -0.002562 -0.030269 -0.009863 0.004279 0.367222 14 H -0.036319 -0.001858 -0.032473 0.004279 -0.008683 0.360620 15 C 0.000408 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.343218 -0.037270 -0.016249 0.000220 0.001435 -0.033795 17 C -0.048107 0.005480 -0.033795 0.003783 -0.005205 -0.016249 18 H -0.000444 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.064674 -0.003932 0.000491 0.000020 -0.000441 0.000160 20 H 0.002838 -0.000193 0.000160 -0.000230 0.006535 0.000491 21 H 0.002649 0.000090 -0.000086 0.000001 -0.000003 -0.000086 22 O 0.000024 -0.000065 0.002811 -0.000061 0.000069 0.000215 23 O -0.049861 0.000432 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.001518 0.001133 0.000408 -0.048107 0.343218 -0.000444 2 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 -0.000004 3 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.000368 4 H -0.000009 0.000018 -0.000082 0.000063 0.002309 -0.000003 5 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.000368 6 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 -0.000003 7 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 -0.000444 8 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 0.000014 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000000 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 0.000000 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 0.000014 13 H 0.583398 -0.036783 0.000002 0.003783 0.000220 0.000000 14 H -0.036783 0.605968 -0.000008 -0.005205 0.001435 0.000000 15 C 0.000002 -0.000008 4.639607 -0.059602 -0.059602 0.364983 16 C 0.003783 -0.005205 -0.059602 4.892629 0.331143 0.003253 17 C 0.000220 0.001435 -0.059602 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003253 0.003252 0.627349 19 H -0.000230 0.006535 0.006309 0.365726 -0.034798 0.000260 20 H 0.000020 -0.000441 0.006309 -0.034798 0.365726 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 -0.036361 0.246287 -0.034084 23 O -0.000061 0.000069 0.264797 0.246287 -0.036361 -0.034084 19 20 21 22 23 1 C 0.002838 -0.064674 0.002649 -0.049861 0.000024 2 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 3 C 0.000872 0.005960 0.001422 0.005344 -0.000935 4 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 5 C 0.005960 0.000872 0.001422 -0.000935 0.005344 6 H -0.000173 0.000019 0.000313 -0.000027 0.000132 7 C -0.064674 0.002838 0.002649 0.000024 -0.049861 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000491 0.000160 -0.000086 0.002811 0.000215 10 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 11 H -0.000441 0.006535 -0.000003 0.000069 0.000001 12 C 0.000160 0.000491 -0.000086 0.000215 0.002811 13 H -0.000230 0.000020 0.000001 0.000001 -0.000061 14 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365726 -0.034798 0.001235 -0.036361 0.246287 17 C -0.034798 0.365726 0.001235 0.246287 -0.036361 18 H 0.000260 0.000260 -0.069857 -0.034084 -0.034084 19 H 0.627299 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627300 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O 0.002296 -0.041649 -0.049626 8.247638 -0.048662 23 O -0.041649 0.002296 -0.049626 -0.048662 8.247638 Mulliken charges: 1 1 C -0.147983 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147983 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.138807 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476684 16 C 0.263126 17 C 0.263125 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.049084 2 H -0.043183 3 C -0.035101 4 H 0.011830 5 C -0.035101 6 H 0.011830 7 C 0.049084 8 H -0.043183 9 C 0.091033 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839479 16 C 0.434934 17 C 0.434933 18 H -0.079989 19 H -0.070860 20 H -0.070861 21 H -0.093061 22 O -0.688286 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005901 3 C -0.023271 5 C -0.023271 7 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688286 23 O -0.688287 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7021 YYYY= -445.6101 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= -5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3192 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065499415D+02 E-N=-2.515053615633D+03 KE= 4.960199697958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734628 14 O -0.863257 1.364113 15 O -0.751948 1.611598 16 O -0.750885 1.498669 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613843 1.655555 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470880 28 O -0.425410 1.185419 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552667 32 O -0.380534 1.272573 33 O -0.377141 1.418584 34 O -0.348714 1.567186 35 O -0.344940 1.574103 36 O -0.325571 2.237074 37 O -0.309059 1.459702 38 O -0.302317 1.580025 39 O -0.261942 1.612209 40 O -0.257652 2.138172 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036994 48 V 0.145294 1.227541 49 V 0.145501 1.326065 50 V 0.161939 1.279273 51 V 0.163583 1.437120 52 V 0.165199 1.462182 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206791 1.720955 57 V 0.211609 1.642393 58 V 0.224739 1.678883 59 V 0.228396 1.345011 60 V 0.238406 2.262715 61 V 0.239834 1.342939 62 V 0.256816 1.671844 63 V 0.284356 1.908823 64 V 0.316901 2.134019 65 V 0.344926 1.940995 66 V 0.412314 2.084226 67 V 0.414580 2.306748 68 V 0.482693 1.591793 69 V 0.507011 2.120539 70 V 0.527165 1.955129 71 V 0.535601 1.884557 72 V 0.540798 2.627000 73 V 0.559943 2.117023 74 V 0.564686 2.336915 75 V 0.581442 1.864690 76 V 0.596312 2.428200 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072868 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595892 83 V 0.686549 2.258091 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417480 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815879 91 V 0.838850 2.570432 92 V 0.841881 2.706108 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818865 99 V 0.899358 2.612438 100 V 0.919023 2.545506 101 V 0.931548 2.697229 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964052 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604109 109 V 1.108403 2.749575 110 V 1.147202 2.600386 111 V 1.178598 2.470608 112 V 1.195584 2.769827 113 V 1.215934 2.252885 114 V 1.272004 2.385669 115 V 1.284793 2.421371 116 V 1.300878 2.671132 117 V 1.385276 2.960363 118 V 1.393039 2.854084 119 V 1.479622 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836011 123 V 1.618788 2.806168 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007273 127 V 1.707864 2.952999 128 V 1.712531 3.023378 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038214 132 V 1.798944 3.075335 133 V 1.834619 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147536 136 V 1.878026 3.566517 137 V 1.928307 3.416686 138 V 1.957434 3.268097 139 V 1.959290 3.421984 140 V 1.999321 3.447029 141 V 2.013071 3.952877 142 V 2.026600 3.614267 143 V 2.043210 3.410266 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817100 150 V 2.222345 3.630895 151 V 2.245368 3.718285 152 V 2.250938 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656074 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754903 158 V 2.420579 3.906938 159 V 2.446787 3.920772 160 V 2.454275 3.866000 161 V 2.483784 3.936189 162 V 2.494378 3.967506 163 V 2.546863 4.033789 164 V 2.589885 4.107259 165 V 2.630359 4.334964 166 V 2.667283 4.166696 167 V 2.674615 4.225479 168 V 2.696776 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205265 171 V 2.743156 4.380072 172 V 2.819703 4.336327 173 V 2.843540 4.520623 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504520 178 V 3.145813 5.105366 179 V 4.028665 10.807885 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511249 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199697958D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8780 0.0009 0.0011 0.0012 8.7537 9.7010 Low frequencies --- 82.0113 179.8824 221.6572 Diagonal vibrational polarizability: 11.8381996 3.6654017 7.4603767 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 -- 82.0111 179.8778 221.6567 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 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 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 3 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 4 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 5 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 6 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 7 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 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 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 11 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 12 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 14 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 15 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 16 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 17 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 18 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 19 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 20 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 21 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 22 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 23 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0802 340.8106 349.4036 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 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 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 3 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 4 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 7 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 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 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 11 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 12 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3578 482.8105 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 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 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 3 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 4 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 5 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 7 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 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 0.19 0.01 -0.07 0.04 -0.08 -0.04 10 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 11 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 13 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 23 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9135 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7855 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 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 3 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 4 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 5 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 6 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 7 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -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 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 11 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 12 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 13 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 14 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 15 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 22 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3293 791.6755 812.5848 Red. masses -- 7.1261 2.1583 4.8430 Frc consts -- 2.3261 0.7970 1.8841 IR Inten -- 3.8499 4.4203 6.3665 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 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 3 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 4 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 5 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 6 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 7 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 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 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 11 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 12 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 13 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 14 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1446 9.1979 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 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 0.01 3 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 0.00 4 1 0.04 -0.02 -0.12 0.12 0.30 0.32 0.19 -0.03 -0.01 5 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 0.00 6 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 0.19 0.03 -0.01 7 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 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 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.17 11 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 0.08 -0.06 0.09 12 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 -0.10 -0.13 0.00 13 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.17 14 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 0.08 0.06 0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 -0.02 0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 -0.02 -0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.02 22 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.00 23 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2194 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 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 1 0.26 0.06 0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 3 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 4 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 5 6 0.01 -0.02 0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 6 1 -0.08 -0.08 0.05 0.00 0.04 0.17 0.69 0.04 0.00 7 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 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 0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 11 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 12 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 13 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 14 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5414 999.6201 1003.2429 Red. masses -- 3.1321 4.9522 2.1891 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1227 9.9729 3.6430 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 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 3 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 4 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 5 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 6 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 7 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 10 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 11 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 12 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 13 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 14 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6194 1055.8810 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1444 8.9838 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 -0.04 -0.05 0.12 2 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 3 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 4 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 5 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 6 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 7 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 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 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 12 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 13 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 22 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 23 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6991 1114.8401 1140.4460 Red. masses -- 6.9741 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0121 0.1834 165.7615 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 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 3 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 4 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 5 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 6 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 7 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 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 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 11 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 12 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 13 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 14 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8562 1175.9772 1195.8848 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4084 112.9428 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 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 3 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 4 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 7 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 8 1 0.07 -0.01 -0.30 -0.29 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 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 11 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 12 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 13 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 14 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2287 1223.0202 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6959 0.1543 0.1131 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 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 3 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 5 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 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 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 11 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 12 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 13 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 14 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 15 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8311 1284.1740 1326.5207 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3986 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 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 3 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 4 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 6 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 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 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 11 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 12 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 13 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 14 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 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 0.00 -0.04 0.01 -0.10 2 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 3 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 4 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 5 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 6 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 7 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 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 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 12 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 13 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1691 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 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 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 3 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 6 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 7 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 8 1 0.01 -0.02 0.13 -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 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 11 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 12 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 13 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 14 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 23 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9343 1457.1108 1517.7680 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5456 10.9669 0.4948 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 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 3 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 7 6 0.01 0.04 -0.09 -0.01 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 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 11 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 13 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 14 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8579 1580.6843 1693.7262 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5013 4.5871 1.2299 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 1 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 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 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 11 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 12 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.00 0.00 -0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 19 1 0.03 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 20 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 21 1 0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0858 3042.4308 3046.0041 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7791 1.1477 32.8074 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.13 0.06 -0.10 0.14 -0.06 0.10 11 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 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 0.13 0.06 0.10 -0.14 -0.06 -0.10 14 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3055.9058 3061.7896 3075.8434 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1612 IR Inten -- 6.0237 102.5444 88.4803 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 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 11 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 12 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 13 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 14 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3093.4869 3098.4035 3099.9993 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4443 68.4032 10.5915 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 1 0.00 -0.30 0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 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 -0.03 0.04 0.00 -0.03 0.03 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 -0.03 -0.04 0.00 0.03 0.03 7 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 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 -0.47 0.21 -0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 11 1 0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 12 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 0.47 0.21 0.30 0.24 0.10 0.15 0.03 0.01 0.02 14 1 -0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2448 3185.5553 3207.7014 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6402 26.1227 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 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 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 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379891552.736181703.80623 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 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) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.54 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.45 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 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 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150357D-76 -76.822876 -176.891210 Total V=0 0.147899D+16 15.169965 34.930136 Vib (Bot) 0.372494D-90 -90.428880 -208.220192 Vib (Bot) 1 0.251038D+01 0.399739 0.920432 Vib (Bot) 2 0.111664D+01 0.047914 0.110327 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114551 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638194 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366405D+02 1.563961 3.601154 Vib (V=0) 1 0.305968D+01 0.485677 1.118312 Vib (V=0) 2 0.172348D+01 0.236405 0.544343 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204860 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102372 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002006 -0.000023969 -0.000058922 2 1 -0.000002405 0.000015138 0.000005285 3 6 -0.000001188 0.000044020 0.000021493 4 1 -0.000001157 -0.000010951 0.000005402 5 6 -0.000001558 -0.000043787 0.000021324 6 1 -0.000001079 0.000010929 0.000005578 7 6 -0.000002298 0.000023860 -0.000059066 8 1 -0.000002266 -0.000015226 0.000005369 9 6 0.000011373 -0.000032046 0.000011437 10 1 -0.000009888 0.000003329 -0.000003658 11 1 -0.000003051 0.000002748 0.000004363 12 6 0.000011720 0.000032100 0.000011037 13 1 -0.000009747 -0.000003328 -0.000003645 14 1 -0.000003087 -0.000002689 0.000004490 15 6 0.000004613 -0.000000198 -0.000061294 16 6 0.000055488 -0.000082786 -0.000014271 17 6 0.000055582 0.000082277 -0.000014883 18 1 -0.000016099 0.000000067 0.000024690 19 1 0.000008449 -0.000006891 0.000004896 20 1 0.000008534 0.000007058 0.000005047 21 1 -0.000010359 -0.000000002 -0.000002889 22 8 -0.000044794 0.000012260 0.000044193 23 8 -0.000044778 -0.000011913 0.000044023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082786 RMS 0.000026940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067285 RMS 0.000011639 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 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22135 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015501 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R2 2.85542 0.00003 0.00000 0.00015 0.00015 2.85556 R3 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R7 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A3 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A8 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A11 1.99736 0.00000 0.00000 -0.00003 -0.00003 1.99734 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A25 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A35 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D4 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D5 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D6 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D7 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D8 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D9 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D10 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D11 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D12 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D13 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D14 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D15 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D16 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D17 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D18 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D19 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D20 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D21 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D22 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D23 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D24 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D25 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D31 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D38 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D39 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D40 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D41 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D44 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D45 -3.09429 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09631 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D55 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D56 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D59 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D60 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D63 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D64 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D65 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D66 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D67 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D75 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D78 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D79 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D80 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D81 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.176036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.7827 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,17) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5122 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5826 -DE/DX = 0.0 ! ! A14 A(5,7,12) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,16) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,7,12) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,7,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(12,7,16) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.2238 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8463 -DE/DX = 0.0 ! ! A25 A(7,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,12,13) 109.2238 -DE/DX = 0.0 ! ! A27 A(7,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8075 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8076 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5276 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(7,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2742 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -122.2997 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 57.7489 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 122.8249 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -57.1265 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -57.1495 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -178.7878 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 66.9376 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -176.3723 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -54.7007 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -176.3907 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -59.7006 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 61.971 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 177.8496 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -59.0766 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 54.2164 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) 177.2902 -DE/DX = 0.0 ! ! D21 D(3,1,17,22) -62.8136 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -62.068 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 61.0058 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) -179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -179.9499 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 179.0751 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) -57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -0.876 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) 122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) 54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) -66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) 176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 178.7879 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -59.5406 -DE/DX = 0.0 ! ! D41 D(16,7,12,9) -61.971 -DE/DX = 0.0 ! ! D42 D(16,7,12,13) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,7,12,14) 59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -54.2162 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) -177.29 -DE/DX = 0.0 ! ! D46 D(5,7,16,23) 62.8137 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,16,23) -60.8196 -DE/DX = 0.0 ! ! D50 D(12,7,16,17) 62.0681 -DE/DX = 0.0 ! ! D51 D(12,7,16,19) -61.0057 -DE/DX = 0.0 ! ! D52 D(12,7,16,23) 179.098 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) 120.573 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) -120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -120.5731 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.5472 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 120.8796 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.5474 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0001 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4518 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5653 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4784 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4518 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5653 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4785 -DE/DX = 0.0 ! ! D68 D(7,16,17,1) -0.0001 -DE/DX = 0.0 ! ! D69 D(7,16,17,20) -121.4962 -DE/DX = 0.0 ! ! D70 D(7,16,17,22) 122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) 121.496 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0453 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) -122.4587 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0452 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(7,16,23,15) -106.8076 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.8639 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1256 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) 106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|DT2315|16- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.731374,-1.294556,0.107856|H,0 .712562,-2.387804,0.142|C,0.632222,-0.669377,1.4799|H,0.56654,-1.27776 7,2.377873|C,0.632222,0.669372,1.479902|H,0.566538,1.27776,2.377876|C, 0.731373,1.294556,0.10786|H,0.712559,2.387804,0.142007|C,2.034368,-0.7 77988,-0.570712|H,2.901514,-1.169736,-0.030594|H,2.094661,-1.168527,-1 .594547|C,2.034367,0.777991,-0.570709|H,2.901512,1.169738,-0.030589|H, 2.094661,1.168533,-1.594543|C,-2.344543,0.,0.282763|C,-0.440417,0.7769 05,-0.763537|C,-0.440417,-0.776903,-0.763538|H,-3.404966,-0.000001,0.0 02799|H,-0.349285,1.187808,-1.776644|H,-0.349287,-1.187805,-1.776646|H 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:38:58 2017.