Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5292. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\product exo optimized. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 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 2.01863 -0.66973 -0.66957 C 2.01862 0.6698 -0.66953 C 0.79742 1.29572 -0.02834 C 0.70154 0.77726 1.43355 C 0.70155 -0.77735 1.4335 C 0.79744 -1.29571 -0.02842 H 2.82389 -1.2757 -1.0766 H 2.82386 1.27581 -1.07652 H 0.82156 2.38929 -0.05087 H 1.54837 1.16834 2.00618 H 1.54839 -1.16845 2.00611 H 0.8216 -2.38928 -0.05102 H -0.20753 -1.17691 1.89466 H -0.20755 1.17678 1.89474 C -2.2902 -0.00001 0.30787 C -0.42831 0.77734 -0.82516 C -0.42831 -0.7773 -0.8252 H -3.35878 -0.00002 0.0599 H -0.40234 1.1856 -1.84019 H -0.40236 -1.18551 -1.84025 H -2.16923 -0.00002 1.40396 O -1.68561 -1.14492 -0.2564 O -1.68564 1.14492 -0.2564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 estimate D2E/DX2 ! ! R2 R(1,6) 1.5147 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5147 estimate D2E/DX2 ! ! R5 R(2,8) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.5541 estimate D2E/DX2 ! ! R7 R(3,9) 1.0941 estimate D2E/DX2 ! ! R8 R(3,16) 1.5511 estimate D2E/DX2 ! ! R9 R(4,5) 1.5546 estimate D2E/DX2 ! ! R10 R(4,10) 1.0945 estimate D2E/DX2 ! ! R11 R(4,14) 1.0949 estimate D2E/DX2 ! ! R12 R(5,6) 1.5541 estimate D2E/DX2 ! ! R13 R(5,11) 1.0945 estimate D2E/DX2 ! ! R14 R(5,13) 1.0949 estimate D2E/DX2 ! ! R15 R(6,12) 1.0941 estimate D2E/DX2 ! ! R16 R(6,17) 1.5511 estimate D2E/DX2 ! ! R17 R(15,18) 1.097 estimate D2E/DX2 ! ! R18 R(15,21) 1.1027 estimate D2E/DX2 ! ! R19 R(15,22) 1.4124 estimate D2E/DX2 ! ! R20 R(15,23) 1.4123 estimate D2E/DX2 ! ! R21 R(16,17) 1.5546 estimate D2E/DX2 ! ! R22 R(16,19) 1.0944 estimate D2E/DX2 ! ! R23 R(16,23) 1.4281 estimate D2E/DX2 ! ! R24 R(17,20) 1.0944 estimate D2E/DX2 ! ! R25 R(17,22) 1.4281 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4098 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.8865 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.6976 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.4097 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.8867 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.6975 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0647 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.7393 estimate D2E/DX2 ! ! A9 A(2,3,16) 106.3524 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.7443 estimate D2E/DX2 ! ! A11 A(4,3,16) 108.8436 estimate D2E/DX2 ! ! A12 A(9,3,16) 109.9316 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4865 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.9785 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.0103 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9352 estimate D2E/DX2 ! ! A17 A(5,4,14) 111.4026 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.9572 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.4863 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.9352 estimate D2E/DX2 ! ! A21 A(4,5,13) 111.4027 estimate D2E/DX2 ! ! A22 A(6,5,11) 108.9786 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.0099 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.9575 estimate D2E/DX2 ! ! A25 A(1,6,5) 108.0648 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.7394 estimate D2E/DX2 ! ! A27 A(1,6,17) 106.353 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.7442 estimate D2E/DX2 ! ! A29 A(5,6,17) 108.843 estimate D2E/DX2 ! ! A30 A(12,6,17) 109.9317 estimate D2E/DX2 ! ! A31 A(18,15,21) 109.3621 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.0667 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.0665 estimate D2E/DX2 ! ! A34 A(21,15,22) 110.4963 estimate D2E/DX2 ! ! A35 A(21,15,23) 110.4974 estimate D2E/DX2 ! ! A36 A(22,15,23) 108.3184 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.524 estimate D2E/DX2 ! ! A38 A(3,16,19) 109.4529 estimate D2E/DX2 ! ! A39 A(3,16,23) 113.8977 estimate D2E/DX2 ! ! A40 A(17,16,19) 111.903 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.916 estimate D2E/DX2 ! ! A42 A(19,16,23) 107.1135 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.5239 estimate D2E/DX2 ! ! A44 A(6,17,20) 109.4534 estimate D2E/DX2 ! ! A45 A(6,17,22) 113.8968 estimate D2E/DX2 ! ! A46 A(16,17,20) 111.9027 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9163 estimate D2E/DX2 ! ! A48 A(20,17,22) 107.1141 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.1062 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.1063 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.1133 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.1133 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.7682 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5031 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 58.9596 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.3667 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -1.3621 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -121.9056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.7683 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.5029 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -58.9599 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.3666 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 1.3622 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 121.9052 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7943 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.7059 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -176.89 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.7329 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -57.2326 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.1715 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 60.3074 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -178.1923 estimate D2E/DX2 ! ! D25 D(16,3,4,14) -61.7882 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 55.8759 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -67.1484 estimate D2E/DX2 ! ! D28 D(2,3,16,23) 172.9943 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -60.3301 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 176.6456 estimate D2E/DX2 ! ! D31 D(4,3,16,23) 56.7883 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 178.213 estimate D2E/DX2 ! ! D33 D(9,3,16,19) 55.1887 estimate D2E/DX2 ! ! D34 D(9,3,16,23) -64.6686 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.3135 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.6509 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.3132 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0002 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 119.0358 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.6515 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -119.035 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0006 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7943 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.7328 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -60.3079 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.706 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 57.2326 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 178.1918 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.8896 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.1718 estimate D2E/DX2 ! ! D52 D(13,5,6,17) 61.7875 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -55.8742 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 67.15 estimate D2E/DX2 ! ! D55 D(1,6,17,22) -172.9923 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 60.332 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -176.6439 estimate D2E/DX2 ! ! D58 D(5,6,17,22) -56.7862 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -178.2117 estimate D2E/DX2 ! ! D60 D(12,6,17,20) -55.1876 estimate D2E/DX2 ! ! D61 D(12,6,17,22) 64.6701 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 137.7106 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -102.045 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 19.1227 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -137.7123 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 102.0428 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -19.1243 estimate D2E/DX2 ! ! D68 D(3,16,17,6) -0.0012 estimate D2E/DX2 ! ! D69 D(3,16,17,20) -121.5625 estimate D2E/DX2 ! ! D70 D(3,16,17,22) 122.6313 estimate D2E/DX2 ! ! D71 D(19,16,17,6) 121.5597 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0015 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -115.8078 estimate D2E/DX2 ! ! D74 D(23,16,17,6) -122.6347 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 115.804 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0022 estimate D2E/DX2 ! ! D77 D(3,16,23,15) -108.3047 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 11.4519 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 130.5264 estimate D2E/DX2 ! ! D80 D(6,17,22,15) 108.308 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -11.4482 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -130.5228 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401148 1.514674 0.000000 4 C 2.872564 2.483785 1.554062 0.000000 5 C 2.483786 2.872565 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591428 2.538459 1.554064 7 H 1.086881 2.144552 3.437674 3.875547 3.324648 8 H 2.144554 1.086882 2.281571 3.324645 3.875548 9 H 3.342656 2.184570 1.094072 2.194665 3.499339 10 H 3.280132 2.762081 2.172427 1.094524 2.197901 11 H 2.762086 3.280135 3.282538 2.197901 1.094524 12 H 2.184569 3.342656 3.685149 3.499339 2.194666 13 H 3.433407 3.865372 3.289638 2.204043 1.094869 14 H 3.865375 3.433410 2.173092 1.094870 2.204043 15 C 4.468771 4.468762 3.365307 3.289645 3.289659 16 C 2.847057 2.454235 1.551148 2.525537 2.965669 17 C 2.454244 2.847066 2.536689 2.965662 2.525530 18 H 5.467834 5.467830 4.354388 4.356289 4.356296 19 H 3.267062 2.738168 2.175859 3.478889 3.973513 20 H 2.738200 3.267095 3.298331 3.973516 3.478889 21 H 4.720830 4.720815 3.539973 2.974280 2.974307 22 O 3.757385 4.145505 3.489150 3.499886 2.947783 23 O 4.145515 3.757391 2.498067 2.947832 3.499937 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551505 0.000000 9 H 3.685148 4.300413 2.510181 0.000000 10 H 3.282536 4.135672 3.337884 2.500092 0.000000 11 H 2.172431 3.337891 4.135676 4.173362 2.336782 12 H 1.094072 2.510182 4.300415 4.778573 4.173361 13 H 2.173089 4.245894 4.902352 4.190693 2.931862 14 H 3.289643 4.902355 4.245895 2.512898 1.759472 15 C 3.365331 5.449586 5.449573 3.939603 4.357054 16 C 2.536689 3.854214 3.299744 2.181768 3.475153 17 C 1.551150 3.299755 3.854225 3.491283 3.963520 18 H 4.354402 6.414389 6.414381 4.816256 5.406777 19 H 3.298314 4.129114 3.316585 2.479613 4.312793 20 H 2.175866 3.316621 4.129154 4.180798 4.913351 21 H 3.540013 5.719421 5.719397 4.095139 3.943135 22 O 2.498053 4.585347 5.183426 4.338067 4.574836 23 O 3.489176 5.183432 4.585345 2.806560 3.946983 11 12 13 14 15 11 H 0.000000 12 H 2.500095 0.000000 13 H 1.759475 2.512894 0.000000 14 H 2.931858 4.190697 2.353689 0.000000 15 C 4.357070 3.939640 2.870630 2.870613 0.000000 16 C 3.963527 3.491283 3.356374 2.757927 2.314007 17 C 3.475149 2.181770 2.757906 3.356370 2.314012 18 H 5.406786 4.816279 3.831686 3.831681 1.096979 19 H 4.913343 4.180782 4.423630 3.740020 3.095774 20 H 4.312800 2.479616 3.739996 4.423632 3.095764 21 H 3.943164 4.095203 2.339689 2.339642 1.102747 22 O 3.946937 2.806556 2.610136 3.493192 1.412359 23 O 4.574887 4.338093 3.493243 2.610207 1.412349 16 17 18 19 20 16 C 0.000000 17 C 1.554636 0.000000 18 H 3.158363 3.158360 0.000000 19 H 1.094367 2.209945 3.708985 0.000000 20 H 2.209942 1.094368 3.708960 2.371108 0.000000 21 H 2.933268 2.933279 1.794861 3.879704 3.879707 22 O 2.366298 1.428106 2.051915 3.096208 2.038861 23 O 1.428107 2.366294 2.051904 2.038855 3.096176 21 22 23 21 H 0.000000 22 O 2.074006 0.000000 23 O 2.074010 2.289841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114883 1.1809910 1.0821858 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814657895577 -1.265600031919 -1.265302129252 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 3.814657895577 -1.265600031919 -1.265302129252 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 3.814657895577 -1.265600031919 -1.265302129252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814657895577 -1.265600031919 -1.265302129252 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814636814220 1.265729697053 -1.265218981302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.814636814220 1.265729697053 -1.265218981302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.814636814220 1.265729697053 -1.265218981302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814636814220 1.265729697053 -1.265218981302 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506897454012 2.448550589234 -0.053549261609 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506897454012 2.448550589234 -0.053549261609 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506897454012 2.448550589234 -0.053549261609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506897454012 2.448550589234 -0.053549261609 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325708736599 1.468808826486 2.709018695343 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 C4 Shell 14 SP 3 bf 47 - 50 1.325708736599 1.468808826486 2.709018695343 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 C4 Shell 15 SP 1 bf 51 - 54 1.325708736599 1.468808826486 2.709018695343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325708736599 1.468808826486 2.709018695343 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.325733644674 -1.468978316956 2.708926098762 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 18 SP 3 bf 62 - 65 1.325733644674 -1.468978316956 2.708926098762 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 19 SP 1 bf 66 - 69 1.325733644674 -1.468978316956 2.708926098762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.325733644674 -1.468978316956 2.708926098762 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506943376922 -2.448538623852 -0.053709888331 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 C6 Shell 22 SP 3 bf 77 - 80 1.506943376922 -2.448538623852 -0.053709888331 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 C6 Shell 23 SP 1 bf 81 - 84 1.506943376922 -2.448538623852 -0.053709888331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506943376922 -2.448538623852 -0.053709888331 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.336369445879 -2.410717199704 -2.034481136573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.336369445879 -2.410717199704 -2.034481136573 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.336327311194 2.410928476980 -2.034322399577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.336327311194 2.410928476980 -2.034322399577 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.552524651170 4.515104070858 -0.096130460562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.552524651170 4.515104070858 -0.096130460562 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.926000549578 2.207833660003 3.791138239995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.926000549578 2.207833660003 3.791138239995 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.926035078172 -2.208044352250 3.791004069440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.926035078172 -2.208044352250 3.791004069440 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552606959517 -4.515090205134 -0.096421478386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552606959517 -4.515090205134 -0.096421478386 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.392174720951 -2.224041269840 3.580384643299 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 -0.392174720951 -2.224041269840 3.580384643299 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392205473808 2.223786342142 3.580543380294 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 -0.392205473808 2.223786342142 3.580543380294 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.327847125309 -0.000009813644 0.581788002624 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 -4.327847125309 -0.000009813644 0.581788002624 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 -4.327847125309 -0.000009813644 0.581788002624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.327847125309 -0.000009813644 0.581788002624 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809396444933 1.468952197381 -1.559328397720 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 -0.809396444933 1.468952197381 -1.559328397720 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 -0.809396444933 1.468952197381 -1.559328397720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809396444933 1.468952197381 -1.559328397720 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809390434113 -1.468884078944 -1.559396427861 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 -0.809390434113 -1.468884078944 -1.559396427861 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 -0.809390434113 -1.468884078944 -1.559396427861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809390434113 -1.468884078944 -1.559396427861 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.347180125016 -0.000028945734 0.113196392904 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 -6.347180125016 -0.000028945734 0.113196392904 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760316567528 2.240455573552 -3.477457114383 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 -0.760316567528 2.240455573552 -3.477457114383 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760357620436 -2.240289177947 -3.477568608225 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 -0.760357620436 -2.240289177947 -3.477568608225 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.099256403642 -0.000030574049 2.653101699070 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 -4.099256403642 -0.000030574049 2.653101699070 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185348689381 -2.163589255668 -0.484527762380 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 -3.185348689381 -2.163589255668 -0.484527762380 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 -3.185348689381 -2.163589255668 -0.484527762380 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185348689381 -2.163589255668 -0.484527762380 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185405884373 2.163583122179 -0.484516424023 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 -3.185405884373 2.163583122179 -0.484516424023 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 -3.185405884373 2.163583122179 -0.484516424023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185405884373 2.163583122179 -0.484516424023 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 676.8655056023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584880003 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82170 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00093 -0.00061 0.00015 0.00059 -0.00006 7 3PX -0.00054 0.00034 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00001 0.00029 -0.00011 -0.00053 9 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00107 -0.00030 0.00015 0.00059 0.00006 22 3PX 0.00062 0.00016 -0.00033 -0.00023 0.00018 23 3PY 0.00028 -0.00010 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00001 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00005 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00023 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00001 0.00080 -0.00068 0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 52 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 53 3PY 0.00009 0.00001 0.00011 -0.00016 0.00106 54 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 63 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 64 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S 0.00018 0.00036 0.00102 0.00002 0.00081 67 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 69 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 70 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 74 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 78 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 82 3PX -0.00011 0.00028 0.00031 -0.00183 -0.00257 83 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 84 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 87 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 88 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 89 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 90 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 91 7 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 92 2S 0.00017 -0.00007 0.00018 0.00000 -0.00004 93 8 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 94 2S -0.00018 -0.00001 0.00018 0.00000 0.00004 95 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 96 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 97 10 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 98 2S -0.00013 0.00001 0.00017 0.00049 -0.00100 99 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 100 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 102 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 103 13 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 104 2S 0.00007 -0.00018 -0.00016 -0.00039 -0.00046 105 14 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 106 2S -0.00012 -0.00015 -0.00016 -0.00039 0.00046 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00006 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00003 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 -0.00006 0.00000 0.00000 0.00016 111 2PZ -0.00003 -0.00020 -0.00055 -0.00008 0.00000 112 3S -0.00045 -0.00294 -0.01388 0.00267 0.00000 113 3PX -0.00008 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00120 0.00018 0.00000 0.00000 0.00002 115 3PZ 0.00010 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00006 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 -0.00002 0.00000 0.00000 0.00001 120 4XZ -0.00001 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00002 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70298 -0.70182 123 2S 0.00013 0.00016 -0.00039 0.03515 -0.03652 124 2PX -0.00028 -0.00016 -0.00001 -0.00041 0.00030 125 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 126 2PZ 0.00012 0.00006 -0.00001 0.00042 -0.00051 127 3S -0.00185 -0.00098 0.00126 -0.01055 0.02624 128 3PX 0.00137 0.00047 -0.00074 -0.00038 0.00034 129 3PY -0.00029 -0.00034 -0.00050 -0.00064 -0.00514 130 3PZ -0.00053 -0.00007 0.00090 -0.00152 0.00480 131 4XX 0.00020 0.00009 0.00011 -0.00615 0.00586 132 4YY 0.00010 0.00000 -0.00007 -0.00644 0.00581 133 4ZZ 0.00004 0.00001 -0.00005 -0.00609 0.00568 134 4XY -0.00007 -0.00006 0.00003 -0.00006 -0.00001 135 4XZ -0.00007 -0.00004 -0.00014 -0.00009 0.00006 136 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 137 17 C 1S -0.00001 0.00000 -0.00016 0.70145 0.70335 138 2S -0.00008 0.00019 -0.00039 0.03507 0.03660 139 2PX 0.00022 -0.00023 -0.00001 -0.00041 -0.00030 140 2PY 0.00008 -0.00010 -0.00015 0.00009 -0.00004 141 2PZ -0.00009 0.00009 -0.00001 0.00042 0.00051 142 3S 0.00148 -0.00149 0.00126 -0.01050 -0.02627 143 3PX -0.00116 0.00085 -0.00074 -0.00038 -0.00034 144 3PY -0.00018 0.00041 0.00050 0.00065 -0.00514 145 3PZ 0.00049 -0.00022 0.00090 -0.00151 -0.00481 146 4XX -0.00016 0.00014 0.00011 -0.00613 -0.00588 147 4YY -0.00009 0.00003 -0.00007 -0.00642 -0.00583 148 4ZZ -0.00004 0.00003 -0.00005 -0.00608 -0.00570 149 4XY -0.00005 0.00008 -0.00003 0.00006 -0.00001 150 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 151 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 152 18 H 1S 0.00003 0.00017 -0.00018 -0.00001 0.00000 153 2S 0.00002 0.00011 0.00230 0.00035 0.00000 154 19 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00015 155 2S 0.00000 0.00009 0.00025 0.00148 -0.00095 156 20 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00015 157 2S 0.00003 0.00009 0.00025 0.00147 0.00095 158 21 H 1S 0.00002 0.00013 -0.00003 -0.00017 0.00000 159 2S 0.00001 0.00006 0.00294 -0.00031 0.00000 160 22 O 1S -0.58844 0.79949 -0.00008 -0.00007 -0.00019 161 2S -0.01519 0.02074 -0.00003 -0.00010 -0.00066 162 2PX -0.00019 0.00026 0.00010 -0.00009 -0.00006 163 2PY -0.00050 0.00065 -0.00002 0.00001 -0.00002 164 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S -0.00798 0.01067 0.00133 0.00108 0.00555 166 3PX -0.00030 0.00025 -0.00062 0.00055 0.00151 167 3PY -0.00017 0.00041 -0.00027 -0.00042 0.00060 168 3PZ 0.00005 -0.00010 0.00032 -0.00027 -0.00005 169 4XX 0.00492 -0.00664 -0.00018 -0.00036 -0.00054 170 4YY 0.00489 -0.00672 -0.00050 -0.00005 -0.00049 171 4ZZ 0.00489 -0.00663 0.00000 -0.00017 -0.00042 172 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 173 4XZ 0.00000 0.00004 0.00017 0.00022 0.00029 174 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 175 23 O 1S 0.79948 0.58845 -0.00008 -0.00007 0.00019 176 2S 0.02067 0.01529 -0.00003 -0.00010 0.00066 177 2PX 0.00026 0.00019 0.00010 -0.00009 0.00006 178 2PY -0.00067 -0.00047 0.00002 -0.00001 -0.00002 179 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 180 3S 0.01079 0.00781 0.00133 0.00109 -0.00555 181 3PX 0.00036 0.00015 -0.00062 0.00055 -0.00151 182 3PY -0.00028 -0.00034 0.00027 0.00042 0.00060 183 3PZ -0.00008 -0.00008 0.00032 -0.00027 0.00005 184 4XX -0.00667 -0.00488 -0.00018 -0.00036 0.00054 185 4YY -0.00666 -0.00497 -0.00050 -0.00005 0.00049 186 4ZZ -0.00664 -0.00487 0.00000 -0.00017 0.00042 187 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 188 4XZ 0.00001 0.00004 0.00017 0.00023 -0.00029 189 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 1 1 C 1S -0.01133 0.01271 0.70177 0.70219 0.00161 2 2S -0.00022 0.00043 0.03482 0.03587 -0.00022 3 2PX 0.00015 0.00003 -0.00027 -0.00036 0.00008 4 2PY -0.00008 -0.00001 -0.00014 0.00026 -0.00009 5 2PZ -0.00011 -0.00001 0.00012 0.00017 -0.00008 6 3S -0.01247 0.00284 -0.00690 -0.01865 0.00059 7 3PX 0.00640 -0.00134 0.00103 0.00329 -0.00055 8 3PY -0.00241 -0.00034 0.00031 -0.00516 0.00031 9 3PZ -0.00323 0.00068 -0.00048 -0.00161 0.00035 10 4XX 0.00016 -0.00024 -0.00664 -0.00634 -0.00014 11 4YY 0.00016 -0.00015 -0.00657 -0.00611 -0.00010 12 4ZZ 0.00018 -0.00024 -0.00669 -0.00643 -0.00006 13 4XY 0.00011 -0.00016 -0.00011 0.00000 0.00006 14 4XZ 0.00003 0.00000 -0.00005 -0.00008 -0.00007 15 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 16 2 C 1S 0.01143 0.01262 0.70178 -0.70218 0.00162 17 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 18 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 19 2PY -0.00008 0.00001 0.00014 0.00026 0.00009 20 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 21 3S 0.01249 0.00274 -0.00690 0.01865 0.00060 22 3PX -0.00641 -0.00129 0.00103 -0.00329 -0.00056 23 3PY -0.00241 0.00036 -0.00031 -0.00516 -0.00031 24 3PZ 0.00324 0.00065 -0.00048 0.00161 0.00035 25 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 26 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 27 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 28 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 29 4XZ -0.00003 0.00001 -0.00005 0.00008 -0.00007 30 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 31 3 C 1S 0.70551 0.69918 -0.01275 0.01150 -0.00703 32 2S 0.03831 0.03539 -0.00056 0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 34 2PY -0.00085 -0.00022 0.00000 -0.00001 -0.00001 35 2PZ 0.00013 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0.345811 5.070555 0.345635 -0.039854 0.009578 4 C -0.033368 -0.025715 0.345635 5.086302 0.357691 -0.039854 5 C -0.025715 -0.033368 -0.039854 0.357691 5.086304 0.345634 6 C 0.345814 -0.051473 0.009578 -0.039854 0.345634 5.070555 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004799 -0.030499 0.368588 -0.030335 0.001613 11 H -0.004799 0.002125 0.001613 -0.030335 0.368588 -0.030499 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005133 0.000880 0.001503 -0.032810 0.362106 -0.033510 14 H 0.000880 0.005133 -0.033510 0.362107 -0.032810 0.001503 15 C -0.000127 -0.000127 0.001074 0.000601 0.000600 0.001074 16 C -0.017402 -0.033691 0.347108 -0.025784 -0.024580 -0.048206 17 C -0.033691 -0.017402 -0.048206 -0.024580 -0.025785 0.347108 18 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000426 19 H 0.001583 0.002430 -0.063392 0.006120 0.000110 0.003266 20 H 0.002430 0.001583 0.003266 0.000109 0.006120 -0.063392 21 H -0.000110 -0.000110 0.002677 -0.001135 -0.001135 0.002677 22 O 0.002474 0.000846 -0.001099 0.000883 -0.001632 -0.045173 23 O 0.000846 0.002474 -0.045171 -0.001631 0.000882 -0.001098 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004799 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004799 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030499 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030499 0.370090 7 H 0.592958 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592958 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610100 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591208 -0.010651 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010651 0.591208 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610100 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001201 14 H 0.000019 -0.000181 -0.001201 -0.035696 0.004162 -0.000134 15 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 16 C 0.000008 0.002220 -0.036974 0.004510 0.000201 0.005516 17 C 0.002220 0.000008 0.005517 0.000201 0.004510 -0.036973 18 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 19 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 20 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 21 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 22 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 23 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 13 14 15 16 17 18 1 C 0.005133 0.000880 -0.000127 -0.017402 -0.033691 0.000015 2 C 0.000880 0.005133 -0.000127 -0.033691 -0.017402 0.000015 3 C 0.001503 -0.033510 0.001074 0.347108 -0.048206 -0.000425 4 C -0.032810 0.362107 0.000601 -0.025784 -0.024580 0.000148 5 C 0.362106 -0.032810 0.000600 -0.024580 -0.025785 0.000148 6 C -0.033510 0.001503 0.001074 -0.048206 0.347108 -0.000426 7 H -0.000181 0.000019 0.000001 0.000008 0.002220 0.000000 8 H 0.000019 -0.000181 0.000001 0.002220 0.000008 0.000000 9 H -0.000134 -0.001201 -0.000360 -0.036974 0.005517 -0.000002 10 H 0.004162 -0.035696 0.000015 0.004510 0.000201 -0.000002 11 H -0.035696 0.004162 0.000015 0.000201 0.004510 -0.000002 12 H -0.001201 -0.000134 -0.000360 0.005516 -0.036973 -0.000002 13 H 0.587266 -0.009997 -0.000480 0.002526 -0.009893 0.000119 14 H -0.009997 0.587270 -0.000480 -0.009893 0.002526 0.000119 15 C -0.000480 -0.000480 4.641984 -0.057774 -0.057774 0.373226 16 C 0.002526 -0.009893 -0.057774 4.895972 0.330848 0.002832 17 C -0.009893 0.002526 -0.057774 0.330848 4.895973 0.002832 18 H 0.000119 0.000119 0.373226 0.002832 0.002832 0.617852 19 H -0.000040 0.000255 0.005695 0.375352 -0.036492 0.000247 20 H 0.000255 -0.000040 0.005694 -0.036493 0.375351 0.000247 21 H 0.000191 0.000191 0.352783 0.002009 0.002010 -0.073475 22 O 0.009461 -0.000389 0.264207 -0.032042 0.227054 -0.033594 23 O -0.000389 0.009459 0.264212 0.227055 -0.032042 -0.033595 19 20 21 22 23 1 C 0.001583 0.002430 -0.000110 0.002474 0.000846 2 C 0.002430 0.001583 -0.000110 0.000846 0.002474 3 C -0.063392 0.003266 0.002677 -0.001099 -0.045171 4 C 0.006120 0.000109 -0.001135 0.000883 -0.001631 5 C 0.000110 0.006120 -0.001135 -0.001632 0.000882 6 C 0.003266 -0.063392 0.002677 -0.045173 -0.001098 7 H 0.000010 0.000333 0.000000 -0.000051 0.000003 8 H 0.000333 0.000010 0.000000 0.000003 -0.000051 9 H -0.004994 -0.000168 0.000073 -0.000074 0.000839 10 H -0.000159 0.000008 0.000022 -0.000019 0.000158 11 H 0.000008 -0.000159 0.000022 0.000158 -0.000019 12 H -0.000168 -0.004994 0.000073 0.000839 -0.000074 13 H -0.000040 0.000255 0.000191 0.009461 -0.000389 14 H 0.000255 -0.000040 0.000191 -0.000389 0.009459 15 C 0.005695 0.005694 0.352783 0.264207 0.264212 16 C 0.375352 -0.036493 0.002009 -0.032042 0.227055 17 C -0.036492 0.375351 0.002010 0.227054 -0.032042 18 H 0.000247 0.000247 -0.073475 -0.033594 -0.033595 19 H 0.614995 -0.006017 -0.000609 0.002697 -0.042460 20 H -0.006017 0.614998 -0.000609 -0.042460 0.002697 21 H -0.000609 -0.000609 0.701805 -0.053412 -0.053411 22 O 0.002697 -0.042460 -0.053412 8.257472 -0.048515 23 O -0.042460 0.002697 -0.053411 -0.048515 8.257462 Mulliken charges: 1 1 C -0.118213 2 C -0.118216 3 C -0.148795 4 C -0.280862 5 C -0.280861 6 C -0.148795 7 H 0.130736 8 H 0.130736 9 H 0.129801 10 H 0.141598 11 H 0.141597 12 H 0.129801 13 H 0.150711 14 H 0.150709 15 C 0.206300 16 C 0.126681 17 C 0.126681 18 H 0.143720 19 H 0.141230 20 H 0.141229 21 H 0.119475 22 O -0.507633 23 O -0.507630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C 0.012520 3 C -0.018993 4 C 0.011445 5 C 0.011447 6 C -0.018994 15 C 0.469495 16 C 0.267911 17 C 0.267910 22 O -0.507633 23 O -0.507630 Electronic spatial extent (au): = 1323.8296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4607 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2507 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7990 ZZ= 1.3786 XY= 0.0001 XZ= -2.2507 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0211 YYY= 0.0004 ZZZ= -2.8522 XYY= 8.7965 XXY= -0.0002 XXZ= 1.5969 XZZ= -5.9700 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6791 YYYY= -446.1368 ZZZZ= -383.2200 XXXY= 0.0009 XXXZ= -18.3518 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 7.7483 ZZZY= 0.0003 XXYY= -234.1600 XXZZ= -209.6003 YYZZ= -135.8006 XXYZ= 0.0001 YYXZ= -4.0969 ZZXY= -0.0003 N-N= 6.768655056023D+02 E-N=-2.518923183825D+03 KE= 4.960157432456D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276274 15.888566 4 O -10.237982 15.886702 5 O -10.237799 15.895172 6 O -10.192161 15.895091 7 O -10.192132 15.885742 8 O -10.185322 15.874786 9 O -10.184480 15.888910 10 O -10.182574 15.882785 11 O -10.182391 15.889138 12 O -1.082178 2.272896 13 O -0.991854 2.736010 14 O -0.862674 1.369829 15 O -0.752366 1.586230 16 O -0.749563 1.504881 17 O -0.741184 1.508011 18 O -0.641571 1.710395 19 O -0.618471 1.581018 20 O -0.592236 1.505152 21 O -0.587799 1.480940 22 O -0.527941 1.019403 23 O -0.509554 1.090728 24 O -0.497703 1.537367 25 O -0.485262 1.473046 26 O -0.448350 1.148048 27 O -0.437957 1.530564 28 O -0.433307 1.390779 29 O -0.405298 1.380775 30 O -0.405047 1.341080 31 O -0.394955 1.177229 32 O -0.386051 1.201105 33 O -0.376007 1.489378 34 O -0.351926 1.596013 35 O -0.335976 2.231955 36 O -0.323674 1.652988 37 O -0.307109 1.458589 38 O -0.299961 1.564052 39 O -0.262197 2.082028 40 O -0.261265 1.597195 41 O -0.237738 1.751407 42 V 0.012000 1.420132 43 V 0.081308 0.928661 44 V 0.101524 1.057308 45 V 0.109083 0.991341 46 V 0.130889 1.874939 47 V 0.135914 1.155981 48 V 0.140623 1.546301 49 V 0.144992 1.066029 50 V 0.154701 1.194966 51 V 0.171912 1.351387 52 V 0.173281 1.563306 53 V 0.176100 1.276565 54 V 0.202037 1.723203 55 V 0.205302 1.205810 56 V 0.210663 1.601270 57 V 0.220248 1.666737 58 V 0.223660 1.690853 59 V 0.227624 1.186310 60 V 0.239903 1.564341 61 V 0.246759 1.897446 62 V 0.255220 1.660935 63 V 0.280588 1.671472 64 V 0.317083 2.495921 65 V 0.345307 1.893845 66 V 0.398420 2.188145 67 V 0.422382 2.114873 68 V 0.487678 1.683303 69 V 0.500291 1.875141 70 V 0.516246 1.797072 71 V 0.538625 1.935849 72 V 0.552044 2.649860 73 V 0.555046 2.022770 74 V 0.564202 2.301499 75 V 0.595793 2.315353 76 V 0.595975 2.435890 77 V 0.611268 2.342526 78 V 0.622503 2.207508 79 V 0.635243 2.521456 80 V 0.640665 2.283249 81 V 0.667159 2.358662 82 V 0.675207 2.460640 83 V 0.678647 2.701705 84 V 0.710878 2.371486 85 V 0.711423 2.257624 86 V 0.768245 2.207069 87 V 0.784689 2.153864 88 V 0.807884 2.693050 89 V 0.810954 2.249141 90 V 0.825020 2.395160 91 V 0.831576 2.609348 92 V 0.845346 2.784341 93 V 0.848273 2.793053 94 V 0.852550 2.492468 95 V 0.864612 2.688607 96 V 0.867536 2.607173 97 V 0.880274 2.586400 98 V 0.899004 2.533280 99 V 0.916039 2.689583 100 V 0.920732 2.403164 101 V 0.933734 2.518559 102 V 0.940907 2.862092 103 V 0.948589 2.797676 104 V 0.963654 2.540058 105 V 1.026848 2.599853 106 V 1.032041 2.802225 107 V 1.087933 2.312714 108 V 1.106536 2.872658 109 V 1.112259 3.112598 110 V 1.160063 2.386048 111 V 1.174776 2.557328 112 V 1.198239 2.562480 113 V 1.213519 2.288430 114 V 1.256060 2.482555 115 V 1.304675 2.609069 116 V 1.330202 2.550735 117 V 1.373086 2.938788 118 V 1.392203 2.868327 119 V 1.485198 2.626405 120 V 1.488910 2.678657 121 V 1.532433 2.725614 122 V 1.583322 2.743474 123 V 1.609011 2.758688 124 V 1.626608 2.900269 125 V 1.638742 2.834852 126 V 1.671430 2.897534 127 V 1.699200 2.985523 128 V 1.712278 3.009256 129 V 1.743308 2.988720 130 V 1.766136 3.038666 131 V 1.771450 3.106282 132 V 1.781170 3.047465 133 V 1.835465 3.347993 134 V 1.837232 3.057169 135 V 1.871272 3.326135 136 V 1.905987 3.274556 137 V 1.925460 3.387282 138 V 1.932742 3.290455 139 V 1.997071 3.524721 140 V 2.011354 3.877430 141 V 2.014800 3.693297 142 V 2.021797 3.390621 143 V 2.051462 3.637541 144 V 2.056808 3.502629 145 V 2.072639 3.515836 146 V 2.096447 3.527778 147 V 2.124985 3.542209 148 V 2.129598 3.629586 149 V 2.187392 3.452623 150 V 2.210557 3.741680 151 V 2.216140 3.874082 152 V 2.244100 3.805606 153 V 2.263058 3.675181 154 V 2.310603 3.759582 155 V 2.366547 3.767881 156 V 2.373214 3.814511 157 V 2.391249 3.785429 158 V 2.412312 3.733747 159 V 2.441124 4.009351 160 V 2.463012 3.895701 161 V 2.468402 3.928997 162 V 2.488333 3.944710 163 V 2.544575 3.988174 164 V 2.572852 4.036142 165 V 2.623853 4.313183 166 V 2.669987 4.162899 167 V 2.676450 4.200237 168 V 2.695471 4.183646 169 V 2.706659 4.236167 170 V 2.726975 4.238454 171 V 2.777141 4.474605 172 V 2.821696 4.340414 173 V 2.825676 4.374271 174 V 2.868954 4.648002 175 V 2.898678 4.626139 176 V 2.926799 4.663726 177 V 2.990707 4.591528 178 V 3.155923 5.126508 179 V 4.018631 10.853859 180 V 4.174555 10.154300 181 V 4.213985 10.609838 182 V 4.268060 10.215079 183 V 4.274139 10.388633 184 V 4.414576 10.638156 185 V 4.428034 10.558992 186 V 4.560079 10.554880 187 V 4.564668 10.637044 188 V 4.712800 11.132521 189 V 5.031555 12.107933 Total kinetic energy from orbitals= 4.960157432456D+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 -0.000069356 -0.000046098 0.000038249 2 6 -0.000069447 0.000047148 0.000038756 3 6 0.000072074 -0.000032887 -0.000027540 4 6 0.000002416 -0.000059608 0.000022564 5 6 0.000003055 0.000059358 0.000021382 6 6 0.000071217 0.000032364 -0.000026361 7 1 -0.000000465 -0.000008933 -0.000004554 8 1 -0.000000810 0.000008416 -0.000004402 9 1 -0.000000237 -0.000012843 0.000003782 10 1 -0.000010080 0.000010723 0.000020367 11 1 -0.000010308 -0.000010763 0.000020228 12 1 -0.000000274 0.000013411 0.000003764 13 1 0.000042922 -0.000008726 -0.000009734 14 1 0.000042996 0.000008744 -0.000010207 15 6 -0.000227902 -0.000003216 0.000205901 16 6 -0.000055716 0.000087809 -0.000020571 17 6 -0.000053761 -0.000088156 -0.000020800 18 1 0.000093017 -0.000000188 -0.000026994 19 1 -0.000019223 -0.000014499 0.000026916 20 1 -0.000019193 0.000014206 0.000027579 21 1 0.000058834 0.000000513 -0.000115700 22 8 0.000073731 -0.000086759 -0.000081415 23 8 0.000076511 0.000089983 -0.000081209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227902 RMS 0.000057785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109337 RMS 0.000024675 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 --- 0.00373 0.00649 0.01161 0.01571 0.01646 Eigenvalues --- 0.01863 0.01939 0.02839 0.03149 0.03651 Eigenvalues --- 0.04203 0.04420 0.04453 0.04935 0.04981 Eigenvalues --- 0.05171 0.05215 0.05519 0.06599 0.06985 Eigenvalues --- 0.07565 0.07648 0.07760 0.07763 0.08211 Eigenvalues --- 0.08291 0.08724 0.09580 0.10009 0.10287 Eigenvalues --- 0.11911 0.12079 0.12303 0.15988 0.15998 Eigenvalues --- 0.16332 0.19036 0.20817 0.23675 0.24350 Eigenvalues --- 0.25001 0.25599 0.27300 0.27353 0.28023 Eigenvalues --- 0.30187 0.33380 0.34018 0.34256 0.34256 Eigenvalues --- 0.34295 0.34295 0.34313 0.34313 0.34346 Eigenvalues --- 0.34346 0.35175 0.35176 0.38037 0.38987 Eigenvalues --- 0.41632 0.42885 0.51443 RFO step: Lambda=-4.38803204D-07 EMin= 3.73405345D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027186 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 2.53133 0.00001 0.00000 0.00005 0.00005 2.53138 R2 2.86231 -0.00009 0.00000 -0.00027 -0.00027 2.86205 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00027 -0.00027 2.86205 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00010 0.00010 2.93685 R7 2.06750 -0.00001 0.00000 -0.00004 -0.00004 2.06746 R8 2.93125 0.00005 0.00000 0.00017 0.00017 2.93142 R9 2.93779 -0.00003 0.00000 -0.00017 -0.00017 2.93762 R10 2.06835 0.00001 0.00000 0.00002 0.00002 2.06837 R11 2.06900 -0.00004 0.00000 -0.00011 -0.00011 2.06890 R12 2.93676 0.00003 0.00000 0.00010 0.00010 2.93685 R13 2.06835 0.00001 0.00000 0.00002 0.00002 2.06837 R14 2.06900 -0.00004 0.00000 -0.00011 -0.00011 2.06890 R15 2.06750 -0.00001 0.00000 -0.00004 -0.00004 2.06746 R16 2.93125 0.00005 0.00000 0.00017 0.00017 2.93142 R17 2.07299 -0.00008 0.00000 -0.00025 -0.00025 2.07274 R18 2.08389 -0.00011 0.00000 -0.00033 -0.00033 2.08356 R19 2.66897 0.00009 0.00000 0.00024 0.00024 2.66921 R20 2.66895 0.00009 0.00000 0.00024 0.00024 2.66920 R21 2.93784 0.00007 0.00000 0.00021 0.00021 2.93804 R22 2.06805 -0.00003 0.00000 -0.00009 -0.00009 2.06796 R23 2.69873 -0.00005 0.00000 -0.00013 -0.00013 2.69860 R24 2.06806 -0.00003 0.00000 -0.00009 -0.00009 2.06796 R25 2.69873 -0.00005 0.00000 -0.00013 -0.00013 2.69860 A1 1.99683 0.00001 0.00000 -0.00001 -0.00001 1.99682 A2 2.16223 0.00000 0.00000 0.00005 0.00005 2.16227 A3 2.12402 -0.00001 0.00000 -0.00004 -0.00004 2.12399 A4 1.99683 0.00001 0.00000 -0.00001 -0.00001 1.99682 A5 2.16223 0.00000 0.00000 0.00004 0.00004 2.16227 A6 2.12402 -0.00001 0.00000 -0.00004 -0.00004 2.12399 A7 1.88608 -0.00002 0.00000 -0.00006 -0.00006 1.88602 A8 1.96767 0.00000 0.00000 -0.00003 -0.00003 1.96764 A9 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A10 1.93285 0.00000 0.00000 -0.00007 -0.00007 1.93278 A11 1.89968 0.00004 0.00000 0.00030 0.00030 1.89998 A12 1.91867 -0.00002 0.00000 -0.00003 -0.00003 1.91864 A13 1.91090 0.00000 0.00000 -0.00002 -0.00002 1.91088 A14 1.90203 0.00001 0.00000 0.00012 0.00012 1.90215 A15 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90251 A16 1.93618 0.00000 0.00000 0.00006 0.00006 1.93624 A17 1.94434 0.00002 0.00000 0.00014 0.00014 1.94449 A18 1.86675 -0.00001 0.00000 -0.00022 -0.00022 1.86653 A19 1.91090 0.00000 0.00000 -0.00002 -0.00002 1.91088 A20 1.93618 0.00000 0.00000 0.00005 0.00005 1.93624 A21 1.94434 0.00002 0.00000 0.00014 0.00014 1.94449 A22 1.90204 0.00001 0.00000 0.00012 0.00012 1.90215 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90251 A24 1.86676 -0.00001 0.00000 -0.00023 -0.00023 1.86653 A25 1.88609 -0.00002 0.00000 -0.00006 -0.00006 1.88602 A26 1.96767 0.00000 0.00000 -0.00003 -0.00003 1.96764 A27 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A28 1.93285 0.00000 0.00000 -0.00007 -0.00007 1.93278 A29 1.89967 0.00004 0.00000 0.00030 0.00030 1.89997 A30 1.91867 -0.00002 0.00000 -0.00003 -0.00003 1.91864 A31 1.90873 0.00006 0.00000 0.00058 0.00058 1.90931 A32 1.90357 -0.00001 0.00000 -0.00006 -0.00006 1.90352 A33 1.90357 -0.00001 0.00000 -0.00006 -0.00006 1.90351 A34 1.92852 -0.00002 0.00000 -0.00024 -0.00024 1.92829 A35 1.92854 -0.00002 0.00000 -0.00024 -0.00024 1.92830 A36 1.89051 0.00000 0.00000 0.00001 0.00001 1.89052 A37 1.91155 -0.00002 0.00000 -0.00010 -0.00010 1.91146 A38 1.91031 0.00001 0.00000 0.00008 0.00008 1.91040 A39 1.98789 0.00001 0.00000 0.00019 0.00019 1.98808 A40 1.95308 0.00000 0.00000 -0.00006 -0.00006 1.95302 A41 1.83113 0.00002 0.00000 0.00005 0.00005 1.83118 A42 1.86948 -0.00002 0.00000 -0.00017 -0.00017 1.86931 A43 1.91155 -0.00002 0.00000 -0.00010 -0.00010 1.91146 A44 1.91032 0.00001 0.00000 0.00008 0.00008 1.91040 A45 1.98787 0.00001 0.00000 0.00020 0.00020 1.98807 A46 1.95307 0.00000 0.00000 -0.00006 -0.00006 1.95301 A47 1.83114 0.00002 0.00000 0.00005 0.00005 1.83119 A48 1.86949 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A49 1.90426 -0.00002 0.00000 -0.00009 -0.00009 1.90418 A50 1.90426 -0.00002 0.00000 -0.00009 -0.00009 1.90418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12612 0.00000 0.00000 0.00011 0.00011 3.12622 D3 -3.12612 0.00000 0.00000 -0.00010 -0.00010 -3.12622 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00008 -0.00008 -1.00832 D6 3.13292 0.00000 0.00000 0.00007 0.00007 3.13299 D7 1.02904 0.00002 0.00000 0.00019 0.00019 1.02923 D8 2.11825 -0.00001 0.00000 0.00003 0.00003 2.11827 D9 -0.02377 0.00000 0.00000 0.00018 0.00018 -0.02360 D10 -2.12765 0.00002 0.00000 0.00030 0.00030 -2.12736 D11 1.00825 0.00001 0.00000 0.00008 0.00008 1.00832 D12 -3.13292 0.00000 0.00000 -0.00007 -0.00007 -3.13299 D13 -1.02904 -0.00002 0.00000 -0.00019 -0.00019 -1.02923 D14 -2.11825 0.00001 0.00000 -0.00003 -0.00003 -2.11827 D15 0.02377 0.00000 0.00000 -0.00018 -0.00018 0.02360 D16 2.12765 -0.00002 0.00000 -0.00029 -0.00029 2.12735 D17 -0.95634 0.00000 0.00000 -0.00006 -0.00006 -0.95640 D18 1.16424 0.00000 0.00000 0.00007 0.00007 1.16430 D19 -3.08731 -0.00001 0.00000 -0.00018 -0.00018 -3.08749 D20 -3.11948 0.00001 0.00000 0.00006 0.00006 -3.11942 D21 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99871 D22 1.03274 0.00000 0.00000 -0.00006 -0.00006 1.03268 D23 1.05256 0.00001 0.00000 -0.00005 -0.00005 1.05251 D24 -3.11004 0.00001 0.00000 0.00008 0.00008 -3.10996 D25 -1.07841 -0.00001 0.00000 -0.00016 -0.00016 -1.07857 D26 0.97522 0.00000 0.00000 0.00012 0.00012 0.97534 D27 -1.17196 0.00001 0.00000 0.00020 0.00020 -1.17176 D28 3.01932 0.00002 0.00000 0.00024 0.00024 3.01956 D29 -1.05296 0.00001 0.00000 0.00009 0.00009 -1.05287 D30 3.08305 0.00001 0.00000 0.00017 0.00017 3.08322 D31 0.99114 0.00002 0.00000 0.00021 0.00021 0.99135 D32 3.11040 0.00000 0.00000 0.00001 0.00001 3.11041 D33 0.96322 0.00000 0.00000 0.00009 0.00009 0.96332 D34 -1.12868 0.00001 0.00000 0.00013 0.00013 -1.12855 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 0.00000 0.00017 0.00017 2.10003 D37 -2.10576 0.00000 0.00000 0.00001 0.00001 -2.10574 D38 -2.09986 -0.00001 0.00000 -0.00017 -0.00017 -2.10003 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07741 D41 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10575 D42 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 0.95634 0.00000 0.00000 0.00006 0.00006 0.95640 D45 3.11948 -0.00001 0.00000 -0.00006 -0.00006 3.11942 D46 -1.05257 -0.00001 0.00000 0.00005 0.00005 -1.05252 D47 -1.16424 0.00000 0.00000 -0.00007 -0.00007 -1.16431 D48 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99871 D49 3.11003 -0.00001 0.00000 -0.00008 -0.00008 3.10996 D50 3.08731 0.00001 0.00000 0.00018 0.00018 3.08749 D51 -1.03274 0.00000 0.00000 0.00006 0.00006 -1.03269 D52 1.07839 0.00001 0.00000 0.00017 0.00017 1.07856 D53 -0.97519 0.00000 0.00000 -0.00013 -0.00013 -0.97532 D54 1.17199 -0.00001 0.00000 -0.00021 -0.00021 1.17178 D55 -3.01929 -0.00002 0.00000 -0.00025 -0.00025 -3.01954 D56 1.05299 -0.00001 0.00000 -0.00011 -0.00011 1.05289 D57 -3.08302 -0.00001 0.00000 -0.00019 -0.00019 -3.08320 D58 -0.99111 -0.00002 0.00000 -0.00023 -0.00023 -0.99133 D59 -3.11038 0.00000 0.00000 -0.00002 -0.00002 -3.11040 D60 -0.96320 0.00000 0.00000 -0.00010 -0.00010 -0.96330 D61 1.12871 -0.00001 0.00000 -0.00014 -0.00014 1.12857 D62 2.40350 -0.00002 0.00000 0.00007 0.00007 2.40357 D63 -1.78102 0.00004 0.00000 0.00060 0.00060 -1.78042 D64 0.33375 -0.00001 0.00000 0.00016 0.00016 0.33391 D65 -2.40353 0.00002 0.00000 -0.00005 -0.00005 -2.40359 D66 1.78098 -0.00004 0.00000 -0.00058 -0.00058 1.78040 D67 -0.33378 0.00001 0.00000 -0.00015 -0.00015 -0.33393 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 -2.12167 0.00000 0.00000 0.00001 0.00001 -2.12165 D70 2.14032 0.00001 0.00000 0.00022 0.00022 2.14054 D71 2.12162 0.00000 0.00000 0.00001 0.00001 2.12163 D72 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D73 -2.02123 0.00001 0.00000 0.00022 0.00022 -2.02101 D74 -2.14038 -0.00001 0.00000 -0.00020 -0.00020 -2.14057 D75 2.02116 -0.00001 0.00000 -0.00019 -0.00019 2.02097 D76 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D77 -1.89027 0.00001 0.00000 0.00006 0.00006 -1.89022 D78 0.19987 0.00000 0.00000 0.00008 0.00008 0.19995 D79 2.27812 0.00000 0.00000 -0.00005 -0.00005 2.27807 D80 1.89033 -0.00001 0.00000 -0.00008 -0.00008 1.89025 D81 -0.19981 0.00000 0.00000 -0.00010 -0.00010 -0.19991 D82 -2.27805 0.00000 0.00000 0.00002 0.00002 -2.27803 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.193954D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,18) 1.097 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.1027 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4123 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8867 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6975 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0647 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7393 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.3524 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7443 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.8436 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.9316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4865 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9785 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.0103 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9352 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.4026 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9572 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4863 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9352 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.4027 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9786 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.0099 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9575 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0648 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.353 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7442 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.843 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.9317 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3621 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 109.0667 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.0665 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.4963 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.4974 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3184 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.524 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.4529 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.8977 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.903 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.916 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1135 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5239 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.4534 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.8968 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9027 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9163 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1141 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1062 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1063 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1133 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1133 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7682 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5031 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 58.9596 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3667 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3621 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -121.9056 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7683 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5029 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -58.9599 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3666 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3622 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.9052 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7943 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.7059 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.89 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7329 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.2326 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.1715 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 60.3074 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -178.1923 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -61.7882 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 55.8759 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -67.1484 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 172.9943 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -60.3301 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 176.6456 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 56.7883 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.213 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 55.1887 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -64.6686 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.3135 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.6509 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.3132 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 119.0358 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.6515 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -119.035 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0006 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7943 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7328 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -60.3079 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.706 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.2326 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 178.1918 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.8896 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.1718 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) 61.7875 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -55.8742 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 67.15 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) -172.9923 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 60.332 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -176.6439 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) -56.7862 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2117 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -55.1876 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) 64.6701 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 137.7106 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.045 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 19.1227 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -137.7123 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.0428 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -19.1243 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0012 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -121.5625 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) 122.6313 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 121.5597 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0015 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -115.8078 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) -122.6347 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 115.804 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0022 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) -108.3047 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 11.4519 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 130.5264 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) 108.308 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -11.4482 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -130.5228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401148 1.514674 0.000000 4 C 2.872564 2.483785 1.554062 0.000000 5 C 2.483786 2.872565 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591428 2.538459 1.554064 7 H 1.086881 2.144552 3.437674 3.875547 3.324648 8 H 2.144554 1.086882 2.281571 3.324645 3.875548 9 H 3.342656 2.184570 1.094072 2.194665 3.499339 10 H 3.280132 2.762081 2.172427 1.094524 2.197901 11 H 2.762086 3.280135 3.282538 2.197901 1.094524 12 H 2.184569 3.342656 3.685149 3.499339 2.194666 13 H 3.433407 3.865372 3.289638 2.204043 1.094869 14 H 3.865375 3.433410 2.173092 1.094870 2.204043 15 C 4.468771 4.468762 3.365307 3.289645 3.289659 16 C 2.847057 2.454235 1.551148 2.525537 2.965669 17 C 2.454244 2.847066 2.536689 2.965662 2.525530 18 H 5.467834 5.467830 4.354388 4.356289 4.356296 19 H 3.267062 2.738168 2.175859 3.478889 3.973513 20 H 2.738200 3.267095 3.298331 3.973516 3.478889 21 H 4.720830 4.720815 3.539973 2.974280 2.974307 22 O 3.757385 4.145505 3.489150 3.499886 2.947783 23 O 4.145515 3.757391 2.498067 2.947832 3.499937 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551505 0.000000 9 H 3.685148 4.300413 2.510181 0.000000 10 H 3.282536 4.135672 3.337884 2.500092 0.000000 11 H 2.172431 3.337891 4.135676 4.173362 2.336782 12 H 1.094072 2.510182 4.300415 4.778573 4.173361 13 H 2.173089 4.245894 4.902352 4.190693 2.931862 14 H 3.289643 4.902355 4.245895 2.512898 1.759472 15 C 3.365331 5.449586 5.449573 3.939603 4.357054 16 C 2.536689 3.854214 3.299744 2.181768 3.475153 17 C 1.551150 3.299755 3.854225 3.491283 3.963520 18 H 4.354402 6.414389 6.414381 4.816256 5.406777 19 H 3.298314 4.129114 3.316585 2.479613 4.312793 20 H 2.175866 3.316621 4.129154 4.180798 4.913351 21 H 3.540013 5.719421 5.719397 4.095139 3.943135 22 O 2.498053 4.585347 5.183426 4.338067 4.574836 23 O 3.489176 5.183432 4.585345 2.806560 3.946983 11 12 13 14 15 11 H 0.000000 12 H 2.500095 0.000000 13 H 1.759475 2.512894 0.000000 14 H 2.931858 4.190697 2.353689 0.000000 15 C 4.357070 3.939640 2.870630 2.870613 0.000000 16 C 3.963527 3.491283 3.356374 2.757927 2.314007 17 C 3.475149 2.181770 2.757906 3.356370 2.314012 18 H 5.406786 4.816279 3.831686 3.831681 1.096979 19 H 4.913343 4.180782 4.423630 3.740020 3.095774 20 H 4.312800 2.479616 3.739996 4.423632 3.095764 21 H 3.943164 4.095203 2.339689 2.339642 1.102747 22 O 3.946937 2.806556 2.610136 3.493192 1.412359 23 O 4.574887 4.338093 3.493243 2.610207 1.412349 16 17 18 19 20 16 C 0.000000 17 C 1.554636 0.000000 18 H 3.158363 3.158360 0.000000 19 H 1.094367 2.209945 3.708985 0.000000 20 H 2.209942 1.094368 3.708960 2.371108 0.000000 21 H 2.933268 2.933279 1.794861 3.879704 3.879707 22 O 2.366298 1.428106 2.051915 3.096208 2.038861 23 O 1.428107 2.366294 2.051904 2.038855 3.096176 21 22 23 21 H 0.000000 22 O 2.074006 0.000000 23 O 2.074010 2.289841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114883 1.1809910 1.0821858 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d)|C9H12O2|YG5515|18- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,2.01863,-0.6697 27,-0.669569|C,2.018619,0.669795,-0.669525|C,0.797416,1.295717,-0.0283 37|C,0.701535,0.77726,1.433551|C,0.701548,-0.77735,1.433502|C,0.79744, -1.295711,-0.028422|H,2.823885,-1.275697,-1.076601|H,2.823863,1.275808 ,-1.076517|H,0.821561,2.38929,-0.05087|H,1.548373,1.168335,2.006184|H, 1.548391,-1.168447,2.006113|H,0.821604,-2.389283,-0.051024|H,-0.20753, -1.176912,1.894658|H,-0.207546,1.176777,1.894742|C,-2.290198,-0.000005 ,0.307869|C,-0.428314,0.777336,-0.825161|C,-0.428311,-0.7773,-0.825197 |H,-3.358783,-0.000015,0.059901|H,-0.402342,1.185598,-1.840191|H,-0.40 2364,-1.18551,-1.84025|H,-2.169233,-0.000016,1.403961|O,-1.685614,-1.1 44922,-0.256401|O,-1.685644,1.144919,-0.256395||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.58488|RMSD=5.905e-009|RMSF=5.779e-005|Dipole=0.54 92252,0.0000155,0.042218|Quadrupole=0.3125986,-1.3375466,1.024948,0.00 00431,-1.6733617,0.0000198|PG=C01 [X(C9H12O2)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 15:38:38 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\product exo optimized.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.01863,-0.669727,-0.669569 C,0,2.018619,0.669795,-0.669525 C,0,0.797416,1.295717,-0.028337 C,0,0.701535,0.77726,1.433551 C,0,0.701548,-0.77735,1.433502 C,0,0.79744,-1.295711,-0.028422 H,0,2.823885,-1.275697,-1.076601 H,0,2.823863,1.275808,-1.076517 H,0,0.821561,2.38929,-0.05087 H,0,1.548373,1.168335,2.006184 H,0,1.548391,-1.168447,2.006113 H,0,0.821604,-2.389283,-0.051024 H,0,-0.20753,-1.176912,1.894658 H,0,-0.207546,1.176777,1.894742 C,0,-2.290198,-0.000005,0.307869 C,0,-0.428314,0.777336,-0.825161 C,0,-0.428311,-0.7773,-0.825197 H,0,-3.358783,-0.000015,0.059901 H,0,-0.402342,1.185598,-1.840191 H,0,-0.402364,-1.18551,-1.84025 H,0,-2.169233,-0.000016,1.403961 O,0,-1.685614,-1.144922,-0.256401 O,0,-1.685644,1.144919,-0.256395 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0945 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8867 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6975 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0647 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7393 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.3524 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.8436 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4865 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9785 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.0103 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9352 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.4026 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9572 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9352 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.4027 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9786 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.0099 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9575 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0648 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.353 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7442 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.843 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.9317 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3621 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.0667 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.0665 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.4963 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.4974 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3184 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.524 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.4529 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.8977 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.903 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.916 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1135 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5239 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.4534 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.8968 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9027 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9163 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1141 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1062 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1063 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1133 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1133 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7682 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5031 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 58.9596 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3667 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3621 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -121.9056 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7683 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5029 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -58.9599 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3666 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3622 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 121.9052 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7943 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.7059 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.89 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7329 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.2326 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.1715 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 60.3074 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -178.1923 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -61.7882 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 55.8759 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -67.1484 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 172.9943 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -60.3301 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 176.6456 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 56.7883 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.213 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 55.1887 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.6686 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.3135 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.6509 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.3132 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 119.0358 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.6515 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -119.035 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0006 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7943 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7328 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -60.3079 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.706 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.2326 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 178.1918 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.8896 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.1718 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) 61.7875 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -55.8742 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 67.15 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) -172.9923 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 60.332 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -176.6439 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) -56.7862 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2117 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -55.1876 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) 64.6701 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 137.7106 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.045 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 19.1227 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -137.7123 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.0428 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -19.1243 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0012 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -121.5625 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) 122.6313 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 121.5597 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0015 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) -115.8078 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) -122.6347 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) 115.804 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0022 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) -108.3047 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 11.4519 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) 130.5264 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) 108.308 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -11.4482 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) -130.5228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401148 1.514674 0.000000 4 C 2.872564 2.483785 1.554062 0.000000 5 C 2.483786 2.872565 2.538458 1.554610 0.000000 6 C 1.514672 2.401147 2.591428 2.538459 1.554064 7 H 1.086881 2.144552 3.437674 3.875547 3.324648 8 H 2.144554 1.086882 2.281571 3.324645 3.875548 9 H 3.342656 2.184570 1.094072 2.194665 3.499339 10 H 3.280132 2.762081 2.172427 1.094524 2.197901 11 H 2.762086 3.280135 3.282538 2.197901 1.094524 12 H 2.184569 3.342656 3.685149 3.499339 2.194666 13 H 3.433407 3.865372 3.289638 2.204043 1.094869 14 H 3.865375 3.433410 2.173092 1.094870 2.204043 15 C 4.468771 4.468762 3.365307 3.289645 3.289659 16 C 2.847057 2.454235 1.551148 2.525537 2.965669 17 C 2.454244 2.847066 2.536689 2.965662 2.525530 18 H 5.467834 5.467830 4.354388 4.356289 4.356296 19 H 3.267062 2.738168 2.175859 3.478889 3.973513 20 H 2.738200 3.267095 3.298331 3.973516 3.478889 21 H 4.720830 4.720815 3.539973 2.974280 2.974307 22 O 3.757385 4.145505 3.489150 3.499886 2.947783 23 O 4.145515 3.757391 2.498067 2.947832 3.499937 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437674 2.551505 0.000000 9 H 3.685148 4.300413 2.510181 0.000000 10 H 3.282536 4.135672 3.337884 2.500092 0.000000 11 H 2.172431 3.337891 4.135676 4.173362 2.336782 12 H 1.094072 2.510182 4.300415 4.778573 4.173361 13 H 2.173089 4.245894 4.902352 4.190693 2.931862 14 H 3.289643 4.902355 4.245895 2.512898 1.759472 15 C 3.365331 5.449586 5.449573 3.939603 4.357054 16 C 2.536689 3.854214 3.299744 2.181768 3.475153 17 C 1.551150 3.299755 3.854225 3.491283 3.963520 18 H 4.354402 6.414389 6.414381 4.816256 5.406777 19 H 3.298314 4.129114 3.316585 2.479613 4.312793 20 H 2.175866 3.316621 4.129154 4.180798 4.913351 21 H 3.540013 5.719421 5.719397 4.095139 3.943135 22 O 2.498053 4.585347 5.183426 4.338067 4.574836 23 O 3.489176 5.183432 4.585345 2.806560 3.946983 11 12 13 14 15 11 H 0.000000 12 H 2.500095 0.000000 13 H 1.759475 2.512894 0.000000 14 H 2.931858 4.190697 2.353689 0.000000 15 C 4.357070 3.939640 2.870630 2.870613 0.000000 16 C 3.963527 3.491283 3.356374 2.757927 2.314007 17 C 3.475149 2.181770 2.757906 3.356370 2.314012 18 H 5.406786 4.816279 3.831686 3.831681 1.096979 19 H 4.913343 4.180782 4.423630 3.740020 3.095774 20 H 4.312800 2.479616 3.739996 4.423632 3.095764 21 H 3.943164 4.095203 2.339689 2.339642 1.102747 22 O 3.946937 2.806556 2.610136 3.493192 1.412359 23 O 4.574887 4.338093 3.493243 2.610207 1.412349 16 17 18 19 20 16 C 0.000000 17 C 1.554636 0.000000 18 H 3.158363 3.158360 0.000000 19 H 1.094367 2.209945 3.708985 0.000000 20 H 2.209942 1.094368 3.708960 2.371108 0.000000 21 H 2.933268 2.933279 1.794861 3.879704 3.879707 22 O 2.366298 1.428106 2.051915 3.096208 2.038861 23 O 1.428107 2.366294 2.051904 2.038855 3.096176 21 22 23 21 H 0.000000 22 O 2.074006 0.000000 23 O 2.074010 2.289841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018630 -0.669727 -0.669569 2 6 0 2.018619 0.669795 -0.669525 3 6 0 0.797416 1.295717 -0.028337 4 6 0 0.701535 0.777260 1.433551 5 6 0 0.701548 -0.777350 1.433502 6 6 0 0.797440 -1.295711 -0.028422 7 1 0 2.823885 -1.275697 -1.076601 8 1 0 2.823863 1.275808 -1.076517 9 1 0 0.821561 2.389290 -0.050870 10 1 0 1.548373 1.168335 2.006184 11 1 0 1.548391 -1.168447 2.006113 12 1 0 0.821604 -2.389283 -0.051024 13 1 0 -0.207530 -1.176912 1.894658 14 1 0 -0.207546 1.176777 1.894742 15 6 0 -2.290198 -0.000005 0.307869 16 6 0 -0.428314 0.777336 -0.825161 17 6 0 -0.428311 -0.777300 -0.825197 18 1 0 -3.358783 -0.000015 0.059901 19 1 0 -0.402342 1.185598 -1.840191 20 1 0 -0.402364 -1.185510 -1.840250 21 1 0 -2.169233 -0.000016 1.403961 22 8 0 -1.685614 -1.144922 -0.256401 23 8 0 -1.685644 1.144919 -0.256395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114883 1.1809910 1.0821858 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814657895577 -1.265600031919 -1.265302129252 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 3.814657895577 -1.265600031919 -1.265302129252 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 3.814657895577 -1.265600031919 -1.265302129252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814657895577 -1.265600031919 -1.265302129252 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814636814220 1.265729697053 -1.265218981302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.814636814220 1.265729697053 -1.265218981302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.814636814220 1.265729697053 -1.265218981302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814636814220 1.265729697053 -1.265218981302 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506897454012 2.448550589234 -0.053549261609 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506897454012 2.448550589234 -0.053549261609 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506897454012 2.448550589234 -0.053549261609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506897454012 2.448550589234 -0.053549261609 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325708736599 1.468808826486 2.709018695343 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 C4 Shell 14 SP 3 bf 47 - 50 1.325708736599 1.468808826486 2.709018695343 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 C4 Shell 15 SP 1 bf 51 - 54 1.325708736599 1.468808826486 2.709018695343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325708736599 1.468808826486 2.709018695343 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.325733644674 -1.468978316956 2.708926098762 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 18 SP 3 bf 62 - 65 1.325733644674 -1.468978316956 2.708926098762 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 19 SP 1 bf 66 - 69 1.325733644674 -1.468978316956 2.708926098762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.325733644674 -1.468978316956 2.708926098762 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.506943376922 -2.448538623852 -0.053709888331 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 C6 Shell 22 SP 3 bf 77 - 80 1.506943376922 -2.448538623852 -0.053709888331 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 C6 Shell 23 SP 1 bf 81 - 84 1.506943376922 -2.448538623852 -0.053709888331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.506943376922 -2.448538623852 -0.053709888331 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.336369445879 -2.410717199704 -2.034481136573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.336369445879 -2.410717199704 -2.034481136573 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.336327311194 2.410928476980 -2.034322399577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.336327311194 2.410928476980 -2.034322399577 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.552524651170 4.515104070858 -0.096130460562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.552524651170 4.515104070858 -0.096130460562 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.926000549578 2.207833660003 3.791138239995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.926000549578 2.207833660003 3.791138239995 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.926035078172 -2.208044352250 3.791004069440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.926035078172 -2.208044352250 3.791004069440 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552606959517 -4.515090205134 -0.096421478386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.552606959517 -4.515090205134 -0.096421478386 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.392174720951 -2.224041269840 3.580384643299 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 -0.392174720951 -2.224041269840 3.580384643299 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.392205473808 2.223786342142 3.580543380294 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 -0.392205473808 2.223786342142 3.580543380294 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.327847125309 -0.000009813644 0.581788002624 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 -4.327847125309 -0.000009813644 0.581788002624 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 -4.327847125309 -0.000009813644 0.581788002624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.327847125309 -0.000009813644 0.581788002624 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809396444933 1.468952197381 -1.559328397720 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 -0.809396444933 1.468952197381 -1.559328397720 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 -0.809396444933 1.468952197381 -1.559328397720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809396444933 1.468952197381 -1.559328397720 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809390434113 -1.468884078944 -1.559396427861 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 -0.809390434113 -1.468884078944 -1.559396427861 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 -0.809390434113 -1.468884078944 -1.559396427861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809390434113 -1.468884078944 -1.559396427861 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.347180125016 -0.000028945734 0.113196392904 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 -6.347180125016 -0.000028945734 0.113196392904 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760316567528 2.240455573552 -3.477457114383 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 -0.760316567528 2.240455573552 -3.477457114383 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760357620436 -2.240289177947 -3.477568608225 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 -0.760357620436 -2.240289177947 -3.477568608225 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.099256403642 -0.000030574049 2.653101699070 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 -4.099256403642 -0.000030574049 2.653101699070 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185348689381 -2.163589255668 -0.484527762380 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 -3.185348689381 -2.163589255668 -0.484527762380 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 -3.185348689381 -2.163589255668 -0.484527762380 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185348689381 -2.163589255668 -0.484527762380 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185405884373 2.163583122179 -0.484516424023 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 -3.185405884373 2.163583122179 -0.484516424023 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 -3.185405884373 2.163583122179 -0.484516424023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185405884373 2.163583122179 -0.484516424023 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 676.8655056023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\product exo optimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880003 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.59D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89900 0.91604 0.92073 0.93373 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11226 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48520 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62661 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21056 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46840 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82170 2.82568 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99071 3.15592 4.01863 4.17455 4.21398 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00010 0.00010 -0.00009 -0.00022 -0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00093 -0.00061 0.00015 0.00059 -0.00006 7 3PX -0.00054 0.00034 -0.00033 -0.00023 -0.00018 8 3PY 0.00029 0.00001 0.00029 -0.00011 -0.00053 9 3PZ 0.00018 -0.00007 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00107 -0.00030 0.00015 0.00059 0.00006 22 3PX 0.00062 0.00016 -0.00033 -0.00023 0.00018 23 3PY 0.00028 -0.00010 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00001 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 27 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 33 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 34 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 36 3S 0.00049 0.00005 -0.00126 0.00329 -0.00682 37 3PX 0.00018 0.00023 0.00031 -0.00184 0.00257 38 3PY -0.00019 0.00001 0.00080 -0.00068 0.00225 39 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 40 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 42 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S 0.00000 -0.00001 -0.00005 -0.00010 0.00017 47 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 48 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 49 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 50 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 51 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 52 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 53 3PY 0.00009 0.00001 0.00011 -0.00016 0.00106 54 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 55 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 56 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 58 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 59 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 60 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 62 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 63 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 64 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 65 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 66 3S 0.00018 0.00036 0.00102 0.00002 0.00081 67 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 68 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 69 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 70 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 71 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 72 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 73 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 74 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 75 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 76 6 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 77 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 78 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 79 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 80 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 81 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 82 3PX -0.00011 0.00028 0.00031 -0.00183 -0.00257 83 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 84 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 85 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 86 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 87 4ZZ -0.00001 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15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00006 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00003 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 -0.00007 0.00000 0.00000 0.00016 111 2PZ -0.00003 -0.00020 -0.00055 -0.00008 0.00000 112 3S -0.00045 -0.00294 -0.01388 0.00267 0.00000 113 3PX -0.00008 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00120 0.00018 0.00000 0.00000 0.00002 115 3PZ 0.00010 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00001 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00006 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00001 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 -0.00002 0.00000 0.00000 0.00001 120 4XZ -0.00001 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00002 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 0.00000 -0.00016 0.70300 -0.70180 123 2S 0.00013 0.00016 -0.00039 0.03515 -0.03652 124 2PX -0.00028 -0.00016 -0.00001 -0.00041 0.00030 125 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 126 2PZ 0.00012 0.00006 -0.00001 0.00042 -0.00051 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2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60699 178 2PY 0.00000 0.00000 0.66109 179 2PZ 0.00000 0.00000 0.00000 0.76269 180 3S 0.45745 0.00000 0.00000 0.00000 0.78378 181 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25786 0.00000 184 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23649 182 3PY 0.00000 0.27752 183 3PZ 0.00000 0.00000 0.35380 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68836 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68836 19 2PY 0.76738 20 2PZ 0.60141 21 3S 0.52880 22 3PX 0.24978 23 3PY 0.19742 24 3PZ 0.37926 25 4XX 0.00056 26 4YY 0.00282 27 4ZZ -0.01856 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00741 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72682 49 2PY 0.68418 50 2PZ 0.68604 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00964 60 4YZ 0.00715 61 5 C 1S 1.99223 62 2S 0.68035 63 2PX 0.72682 64 2PY 0.68418 65 2PZ 0.68604 66 3S 0.59557 67 3PX 0.33935 68 3PY 0.27163 69 3PZ 0.27918 70 4XX 0.00595 71 4YY -0.00232 72 4ZZ -0.00199 73 4XY 0.00707 74 4XZ 0.00963 75 4YZ 0.00714 76 6 C 1S 1.99295 77 2S 0.68124 78 2PX 0.68961 79 2PY 0.72281 80 2PZ 0.68573 81 3S 0.59377 82 3PX 0.22731 83 3PY 0.29307 84 3PZ 0.23822 85 4XX -0.00487 86 4YY 0.01098 87 4ZZ -0.00444 88 4XY 0.00600 89 4XZ 0.01053 90 4YZ 0.00589 91 7 H 1S 0.53036 92 2S 0.33891 93 8 H 1S 0.53036 94 2S 0.33891 95 9 H 1S 0.53498 96 2S 0.33522 97 10 H 1S 0.53167 98 2S 0.32674 99 11 H 1S 0.53167 100 2S 0.32674 101 12 H 1S 0.53498 102 2S 0.33522 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72343 110 2PY 0.54088 111 2PZ 0.72450 112 3S 0.44539 113 3PX 0.23829 114 3PY 0.10384 115 3PZ 0.23916 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01366 119 4XY 0.01898 120 4XZ 0.00674 121 4YZ 0.02048 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48229 128 3PX 0.13474 129 3PY 0.23682 130 3PZ 0.25908 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00762 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70705 141 2PZ 0.71233 142 3S 0.48229 143 3PX 0.13474 144 3PY 0.23681 145 3PZ 0.25908 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00796 152 18 H 1S 0.54159 153 2S 0.31469 154 19 H 1S 0.53953 155 2S 0.31924 156 20 H 1S 0.53953 157 2S 0.31924 158 21 H 1S 0.54351 159 2S 0.33701 160 22 O 1S 1.99233 161 2S 0.89296 162 2PX 0.89247 163 2PY 0.95957 164 2PZ 1.06566 165 3S 1.01998 166 3PX 0.48930 167 3PY 0.56353 168 3PZ 0.62279 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89296 177 2PX 0.89247 178 2PY 0.95957 179 2PZ 1.06567 180 3S 1.01998 181 3PX 0.48930 182 3PY 0.56353 183 3PZ 0.62280 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978397 0.654520 -0.051472 -0.033368 -0.025715 0.345814 2 C 0.654520 4.978405 0.345811 -0.025715 -0.033368 -0.051473 3 C -0.051472 0.345811 5.070555 0.345635 -0.039854 0.009578 4 C -0.033368 -0.025715 0.345635 5.086302 0.357691 -0.039854 5 C -0.025715 -0.033368 -0.039854 0.357691 5.086304 0.345634 6 C 0.345814 -0.051473 0.009578 -0.039854 0.345634 5.070555 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.002125 -0.004799 -0.030499 0.368588 -0.030335 0.001613 11 H -0.004799 0.002125 0.001613 -0.030335 0.368588 -0.030499 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H 0.005133 0.000880 0.001503 -0.032810 0.362106 -0.033510 14 H 0.000880 0.005133 -0.033510 0.362106 -0.032810 0.001503 15 C -0.000127 -0.000127 0.001074 0.000601 0.000600 0.001074 16 C -0.017402 -0.033691 0.347108 -0.025784 -0.024580 -0.048206 17 C -0.033691 -0.017402 -0.048206 -0.024580 -0.025785 0.347108 18 H 0.000015 0.000015 -0.000425 0.000148 0.000148 -0.000426 19 H 0.001583 0.002430 -0.063392 0.006120 0.000110 0.003266 20 H 0.002430 0.001583 0.003266 0.000109 0.006120 -0.063392 21 H -0.000110 -0.000110 0.002677 -0.001135 -0.001135 0.002677 22 O 0.002474 0.000846 -0.001099 0.000883 -0.001632 -0.045173 23 O 0.000846 0.002474 -0.045171 -0.001631 0.000882 -0.001098 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.002125 -0.004799 -0.035311 2 C -0.047069 0.366283 -0.035311 -0.004799 0.002125 0.006776 3 C 0.005506 -0.041981 0.370090 -0.030499 0.001613 -0.000011 4 C -0.000176 0.003483 -0.040577 0.368588 -0.030335 0.005162 5 C 0.003483 -0.000176 0.005162 -0.030335 0.368588 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001613 -0.030499 0.370090 7 H 0.592958 -0.006582 -0.000131 -0.000003 0.000493 -0.005881 8 H -0.006582 0.592958 -0.005881 0.000493 -0.000003 -0.000131 9 H -0.000131 -0.005881 0.610100 -0.002393 -0.000145 0.000000 10 H -0.000003 0.000493 -0.002393 0.591208 -0.010651 -0.000145 11 H 0.000493 -0.000003 -0.000145 -0.010651 0.591208 -0.002393 12 H -0.005881 -0.000131 0.000000 -0.000145 -0.002393 0.610100 13 H -0.000181 0.000019 -0.000134 0.004162 -0.035696 -0.001201 14 H 0.000019 -0.000181 -0.001201 -0.035696 0.004162 -0.000134 15 C 0.000001 0.000001 -0.000360 0.000015 0.000015 -0.000360 16 C 0.000008 0.002220 -0.036974 0.004510 0.000201 0.005516 17 C 0.002220 0.000008 0.005517 0.000201 0.004510 -0.036973 18 H 0.000000 0.000000 -0.000002 -0.000002 -0.000002 -0.000002 19 H 0.000010 0.000333 -0.004994 -0.000159 0.000008 -0.000168 20 H 0.000333 0.000010 -0.000168 0.000008 -0.000159 -0.004994 21 H 0.000000 0.000000 0.000073 0.000022 0.000022 0.000073 22 O -0.000051 0.000003 -0.000074 -0.000019 0.000158 0.000839 23 O 0.000003 -0.000051 0.000839 0.000158 -0.000019 -0.000074 13 14 15 16 17 18 1 C 0.005133 0.000880 -0.000127 -0.017402 -0.033691 0.000015 2 C 0.000880 0.005133 -0.000127 -0.033691 -0.017402 0.000015 3 C 0.001503 -0.033510 0.001074 0.347108 -0.048206 -0.000425 4 C -0.032810 0.362106 0.000601 -0.025784 -0.024580 0.000148 5 C 0.362106 -0.032810 0.000600 -0.024580 -0.025785 0.000148 6 C -0.033510 0.001503 0.001074 -0.048206 0.347108 -0.000426 7 H -0.000181 0.000019 0.000001 0.000008 0.002220 0.000000 8 H 0.000019 -0.000181 0.000001 0.002220 0.000008 0.000000 9 H -0.000134 -0.001201 -0.000360 -0.036974 0.005517 -0.000002 10 H 0.004162 -0.035696 0.000015 0.004510 0.000201 -0.000002 11 H -0.035696 0.004162 0.000015 0.000201 0.004510 -0.000002 12 H -0.001201 -0.000134 -0.000360 0.005516 -0.036973 -0.000002 13 H 0.587266 -0.009997 -0.000480 0.002526 -0.009893 0.000119 14 H -0.009997 0.587270 -0.000480 -0.009893 0.002526 0.000119 15 C -0.000480 -0.000480 4.641983 -0.057774 -0.057774 0.373226 16 C 0.002526 -0.009893 -0.057774 4.895972 0.330848 0.002832 17 C -0.009893 0.002526 -0.057774 0.330848 4.895973 0.002832 18 H 0.000119 0.000119 0.373226 0.002832 0.002832 0.617853 19 H -0.000040 0.000255 0.005695 0.375352 -0.036492 0.000247 20 H 0.000255 -0.000040 0.005694 -0.036493 0.375351 0.000247 21 H 0.000191 0.000191 0.352783 0.002009 0.002010 -0.073475 22 O 0.009461 -0.000389 0.264207 -0.032042 0.227054 -0.033594 23 O -0.000389 0.009459 0.264212 0.227055 -0.032042 -0.033595 19 20 21 22 23 1 C 0.001583 0.002430 -0.000110 0.002474 0.000846 2 C 0.002430 0.001583 -0.000110 0.000846 0.002474 3 C -0.063392 0.003266 0.002677 -0.001099 -0.045171 4 C 0.006120 0.000109 -0.001135 0.000883 -0.001631 5 C 0.000110 0.006120 -0.001135 -0.001632 0.000882 6 C 0.003266 -0.063392 0.002677 -0.045173 -0.001098 7 H 0.000010 0.000333 0.000000 -0.000051 0.000003 8 H 0.000333 0.000010 0.000000 0.000003 -0.000051 9 H -0.004994 -0.000168 0.000073 -0.000074 0.000839 10 H -0.000159 0.000008 0.000022 -0.000019 0.000158 11 H 0.000008 -0.000159 0.000022 0.000158 -0.000019 12 H -0.000168 -0.004994 0.000073 0.000839 -0.000074 13 H -0.000040 0.000255 0.000191 0.009461 -0.000389 14 H 0.000255 -0.000040 0.000191 -0.000389 0.009459 15 C 0.005695 0.005694 0.352783 0.264207 0.264212 16 C 0.375352 -0.036493 0.002009 -0.032042 0.227055 17 C -0.036492 0.375351 0.002010 0.227054 -0.032042 18 H 0.000247 0.000247 -0.073475 -0.033594 -0.033595 19 H 0.614995 -0.006017 -0.000609 0.002697 -0.042460 20 H -0.006017 0.614998 -0.000609 -0.042460 0.002697 21 H -0.000609 -0.000609 0.701805 -0.053412 -0.053411 22 O 0.002697 -0.042460 -0.053412 8.257472 -0.048515 23 O -0.042460 0.002697 -0.053411 -0.048515 8.257462 Mulliken charges: 1 1 C -0.118212 2 C -0.118216 3 C -0.148795 4 C -0.280862 5 C -0.280861 6 C -0.148795 7 H 0.130736 8 H 0.130735 9 H 0.129801 10 H 0.141598 11 H 0.141597 12 H 0.129801 13 H 0.150711 14 H 0.150709 15 C 0.206301 16 C 0.126681 17 C 0.126681 18 H 0.143720 19 H 0.141230 20 H 0.141229 21 H 0.119475 22 O -0.507633 23 O -0.507630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012523 2 C 0.012520 3 C -0.018993 4 C 0.011445 5 C 0.011447 6 C -0.018994 15 C 0.469496 16 C 0.267911 17 C 0.267910 22 O -0.507633 23 O -0.507630 APT charges: 1 1 C -0.029107 2 C -0.029109 3 C 0.045594 4 C 0.072401 5 C 0.072400 6 C 0.045597 7 H 0.006840 8 H 0.006840 9 H -0.046241 10 H -0.039032 11 H -0.039032 12 H -0.046242 13 H -0.023017 14 H -0.023020 15 C 0.841347 16 C 0.439891 17 C 0.439887 18 H -0.075947 19 H -0.066536 20 H -0.066540 21 H -0.105717 22 O -0.690626 23 O -0.690630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.022270 3 C -0.000647 4 C 0.010349 5 C 0.010352 6 C -0.000645 15 C 0.659682 16 C 0.373355 17 C 0.373346 22 O -0.690626 23 O -0.690630 Electronic spatial extent (au): = 1323.8296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3960 Y= 0.0000 Z= 0.1073 Tot= 1.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4606 YY= -66.6802 ZZ= -63.5025 XY= 0.0001 XZ= -2.2507 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4205 YY= -1.7990 ZZ= 1.3786 XY= 0.0001 XZ= -2.2507 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0211 YYY= 0.0004 ZZZ= -2.8522 XYY= 8.7965 XXY= -0.0002 XXZ= 1.5969 XZZ= -5.9700 YZZ= -0.0001 YYZ= -2.2181 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6792 YYYY= -446.1368 ZZZZ= -383.2200 XXXY= 0.0009 XXXZ= -18.3518 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 7.7484 ZZZY= 0.0003 XXYY= -234.1601 XXZZ= -209.6003 YYZZ= -135.8006 XXYZ= 0.0001 YYXZ= -4.0968 ZZXY= -0.0003 N-N= 6.768655056023D+02 E-N=-2.518923182393D+03 KE= 4.960157425156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025934 3 O -10.276274 15.888566 4 O -10.237982 15.886702 5 O -10.237798 15.895172 6 O -10.192161 15.895091 7 O -10.192132 15.885742 8 O -10.185322 15.874786 9 O -10.184479 15.888910 10 O -10.182574 15.882785 11 O -10.182391 15.889138 12 O -1.082178 2.272896 13 O -0.991854 2.736010 14 O -0.862674 1.369829 15 O -0.752366 1.586230 16 O -0.749563 1.504881 17 O -0.741184 1.508011 18 O -0.641571 1.710395 19 O -0.618471 1.581018 20 O -0.592236 1.505152 21 O -0.587799 1.480940 22 O -0.527941 1.019403 23 O -0.509554 1.090727 24 O -0.497703 1.537367 25 O -0.485262 1.473045 26 O -0.448350 1.148048 27 O -0.437957 1.530564 28 O -0.433307 1.390779 29 O -0.405298 1.380775 30 O -0.405047 1.341080 31 O -0.394955 1.177229 32 O -0.386051 1.201105 33 O -0.376007 1.489378 34 O -0.351926 1.596013 35 O -0.335976 2.231955 36 O -0.323674 1.652988 37 O -0.307109 1.458589 38 O -0.299961 1.564052 39 O -0.262197 2.082028 40 O -0.261264 1.597195 41 O -0.237738 1.751407 42 V 0.012000 1.420132 43 V 0.081308 0.928661 44 V 0.101524 1.057308 45 V 0.109083 0.991341 46 V 0.130889 1.874938 47 V 0.135914 1.155981 48 V 0.140623 1.546302 49 V 0.144992 1.066030 50 V 0.154701 1.194966 51 V 0.171912 1.351387 52 V 0.173281 1.563305 53 V 0.176100 1.276565 54 V 0.202037 1.723201 55 V 0.205302 1.205810 56 V 0.210663 1.601271 57 V 0.220248 1.666737 58 V 0.223660 1.690853 59 V 0.227624 1.186310 60 V 0.239903 1.564341 61 V 0.246759 1.897446 62 V 0.255220 1.660935 63 V 0.280588 1.671472 64 V 0.317083 2.495921 65 V 0.345307 1.893845 66 V 0.398420 2.188145 67 V 0.422382 2.114873 68 V 0.487678 1.683303 69 V 0.500291 1.875141 70 V 0.516247 1.797072 71 V 0.538625 1.935849 72 V 0.552044 2.649860 73 V 0.555046 2.022770 74 V 0.564202 2.301500 75 V 0.595793 2.315353 76 V 0.595975 2.435890 77 V 0.611268 2.342526 78 V 0.622503 2.207507 79 V 0.635243 2.521456 80 V 0.640665 2.283249 81 V 0.667159 2.358662 82 V 0.675207 2.460640 83 V 0.678647 2.701706 84 V 0.710878 2.371486 85 V 0.711423 2.257624 86 V 0.768245 2.207069 87 V 0.784689 2.153864 88 V 0.807884 2.693050 89 V 0.810954 2.249140 90 V 0.825020 2.395161 91 V 0.831576 2.609348 92 V 0.845346 2.784340 93 V 0.848273 2.793054 94 V 0.852550 2.492468 95 V 0.864612 2.688607 96 V 0.867536 2.607173 97 V 0.880274 2.586400 98 V 0.899004 2.533280 99 V 0.916039 2.689583 100 V 0.920732 2.403164 101 V 0.933734 2.518559 102 V 0.940907 2.862093 103 V 0.948589 2.797676 104 V 0.963654 2.540058 105 V 1.026848 2.599853 106 V 1.032041 2.802225 107 V 1.087933 2.312714 108 V 1.106536 2.872659 109 V 1.112259 3.112598 110 V 1.160063 2.386048 111 V 1.174776 2.557328 112 V 1.198239 2.562480 113 V 1.213519 2.288430 114 V 1.256060 2.482555 115 V 1.304675 2.609069 116 V 1.330202 2.550735 117 V 1.373086 2.938788 118 V 1.392203 2.868327 119 V 1.485198 2.626405 120 V 1.488910 2.678657 121 V 1.532433 2.725614 122 V 1.583323 2.743474 123 V 1.609011 2.758688 124 V 1.626608 2.900269 125 V 1.638742 2.834852 126 V 1.671430 2.897534 127 V 1.699200 2.985523 128 V 1.712278 3.009256 129 V 1.743308 2.988720 130 V 1.766136 3.038666 131 V 1.771450 3.106282 132 V 1.781170 3.047465 133 V 1.835465 3.347993 134 V 1.837232 3.057169 135 V 1.871272 3.326135 136 V 1.905987 3.274556 137 V 1.925460 3.387282 138 V 1.932742 3.290455 139 V 1.997071 3.524719 140 V 2.011354 3.877431 141 V 2.014800 3.693297 142 V 2.021797 3.390621 143 V 2.051462 3.637541 144 V 2.056808 3.502629 145 V 2.072639 3.515836 146 V 2.096447 3.527778 147 V 2.124985 3.542209 148 V 2.129598 3.629586 149 V 2.187392 3.452623 150 V 2.210557 3.741680 151 V 2.216140 3.874083 152 V 2.244100 3.805606 153 V 2.263058 3.675182 154 V 2.310603 3.759582 155 V 2.366547 3.767881 156 V 2.373214 3.814511 157 V 2.391249 3.785429 158 V 2.412312 3.733747 159 V 2.441124 4.009351 160 V 2.463012 3.895701 161 V 2.468402 3.928997 162 V 2.488333 3.944710 163 V 2.544575 3.988174 164 V 2.572852 4.036142 165 V 2.623853 4.313183 166 V 2.669987 4.162899 167 V 2.676450 4.200237 168 V 2.695471 4.183646 169 V 2.706659 4.236167 170 V 2.726975 4.238454 171 V 2.777142 4.474605 172 V 2.821696 4.340414 173 V 2.825676 4.374271 174 V 2.868954 4.648002 175 V 2.898678 4.626139 176 V 2.926799 4.663726 177 V 2.990707 4.591528 178 V 3.155923 5.126508 179 V 4.018631 10.853859 180 V 4.174555 10.154300 181 V 4.213985 10.609838 182 V 4.268060 10.215079 183 V 4.274139 10.388633 184 V 4.414576 10.638156 185 V 4.428035 10.558992 186 V 4.560079 10.554880 187 V 4.564668 10.637044 188 V 4.712800 11.132521 189 V 5.031555 12.107933 Total kinetic energy from orbitals= 4.960157425156D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.570 -10.746 0.001 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1096 -1.7754 -0.0001 0.0004 0.0007 6.7216 Low frequencies --- 109.3377 159.8123 236.6375 Diagonal vibrational polarizability: 12.0849159 3.4693598 9.7823425 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.3358 159.8103 236.6368 Red. masses -- 5.2680 2.3092 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0518 7.8236 4.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 11 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 14 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 19 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 20 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.3933 349.9567 366.8691 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3639 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 11 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 17 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 19 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 20 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 21 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.2805 489.1224 584.4396 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9195 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 11 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 14 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 19 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 20 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 23 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 10 11 12 A A A Frequencies -- 621.1095 638.8540 717.0292 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3726 4.0472 37.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 11 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 14 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 16 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 17 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 18 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 20 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 21 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 22 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.9917 793.4594 797.3707 Red. masses -- 9.8935 5.1446 3.9112 Frc consts -- 3.2265 1.9083 1.4652 IR Inten -- 0.2184 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 5 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 9 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 10 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 11 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 12 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 13 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 14 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 15 6 -0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 0.12 -0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 17 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 19 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 20 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 21 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.7669 835.2447 870.3113 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4234 4.5315 7.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 4 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 7 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 10 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 11 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 12 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 13 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 14 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 17 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 18 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 20 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 22 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 23 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 952.4092 962.5293 964.1259 Red. masses -- 2.2597 2.4479 1.3995 Frc consts -- 1.2077 1.3362 0.7665 IR Inten -- 14.9743 0.2374 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 9 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 10 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 11 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 12 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 13 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 14 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 17 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 19 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 20 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 21 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5853 999.4932 1025.1716 Red. masses -- 2.7313 4.8967 4.5448 Frc consts -- 1.5696 2.8821 2.8142 IR Inten -- 37.0478 16.5954 10.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 9 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 10 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 11 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 12 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 13 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 14 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 17 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 18 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 19 1 -0.27 -0.01 0.06 -0.34 0.06 0.10 0.30 -0.20 0.07 20 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 21 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 22 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.8037 1052.1557 1066.6578 Red. masses -- 2.4746 2.1469 3.1899 Frc consts -- 1.5462 1.4003 2.1383 IR Inten -- 8.0641 1.0831 11.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 0.04 0.02 0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 0.10 0.00 0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 0.12 0.00 0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 9 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 10 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 11 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 12 1 -0.04 0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 13 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 14 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 0.07 0.08 0.30 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 16 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 17 6 0.05 -0.10 0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 18 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 20 1 0.12 -0.41 0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 21 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 22 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 23 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 28 29 30 A A A Frequencies -- 1092.5871 1117.4970 1138.1457 Red. masses -- 2.8445 2.7897 2.1731 Frc consts -- 2.0007 2.0526 1.6586 IR Inten -- 24.3446 12.5949 130.3693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 4 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 5 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 6 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 7 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 8 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 9 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 10 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 12 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 13 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 14 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 15 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 19 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 20 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 23 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0824 1169.3514 1191.2132 Red. masses -- 1.2970 1.0812 2.0005 Frc consts -- 1.0195 0.8711 1.6725 IR Inten -- 26.4788 8.3677 110.8996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 4 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 7 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 8 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 9 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 10 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 11 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 12 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 13 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 14 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 15 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 17 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 18 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 19 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 20 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 21 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 22 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 23 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3842 1219.2722 1268.6831 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3811 0.0096 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 6 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 7 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 8 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 0.06 10 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 11 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 12 1 0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 13 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 14 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 15 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 19 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 20 1 0.06 -0.05 0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 21 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1730 1303.4499 1326.1212 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0137 0.5973 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 10 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 13 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 14 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 17 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 19 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 20 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.2068 1348.1807 1372.8813 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 9 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 10 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 11 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 12 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 13 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 14 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 19 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 20 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1379.6327 1394.4733 1397.2966 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2723 0.2831 1.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 -0.04 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 -0.07 0.03 0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 -0.01 0.00 0.08 7 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 0.10 -0.26 -0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 -0.08 -0.01 -0.43 10 1 0.02 0.20 -0.21 0.02 0.08 -0.07 0.03 0.11 -0.15 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 0.03 -0.11 -0.15 12 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 -0.08 0.01 -0.43 13 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 -0.01 -0.14 -0.19 14 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 -0.01 0.14 -0.19 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 0.03 0.05 0.00 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 0.03 -0.05 0.00 18 1 0.02 0.00 -0.03 0.00 0.20 0.00 -0.02 0.00 0.04 19 1 0.57 -0.06 -0.04 0.51 0.13 0.05 -0.42 -0.14 -0.09 20 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 -0.42 0.14 -0.09 21 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 22 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.01 0.00 -0.01 23 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5422 1458.0866 1523.1329 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5753 9.2596 1.1226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 7 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 8 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 9 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 10 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 11 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 12 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 14 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 19 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 20 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9169 1590.5865 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4814 4.9275 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.32 -0.24 -0.27 -0.05 0.03 0.05 0.04 0.00 -0.05 11 1 0.32 0.24 -0.27 -0.05 -0.03 0.05 0.04 0.00 -0.05 12 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 14 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 15 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 19 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 20 1 0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 21 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4038 3066.3922 3068.3072 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0789 IR Inten -- 101.8080 16.5009 90.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 11 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 19 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 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 -- 3073.5102 3076.0729 3087.1073 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1028 IR Inten -- 1.7462 33.7218 74.9902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 10 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 11 1 -0.06 0.02 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 13 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 14 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 19 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 20 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 21 1 0.00 0.00 0.00 0.00 0.00 0.01 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 58 59 60 A A A Frequencies -- 3095.8761 3099.6159 3100.3912 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2368 0.1988 5.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 0.61 -0.01 10 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 0.09 0.04 0.06 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 12 1 -0.02 0.68 0.01 0.00 -0.03 0.00 0.02 -0.60 -0.01 13 1 0.08 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 14 1 -0.08 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 19 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 20 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.29 21 1 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3119.0279 3183.2195 3205.5101 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4632 8.3748 31.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.00 -0.02 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 897.216831528.158301667.68144 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01149 1.18099 1.08219 Zero-point vibrational energy 525835.6 (Joules/Mol) 125.67773 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.31 229.93 340.47 360.26 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.05 1474.99 1481.66 1513.82 1534.68 1571.99 1607.83 1637.54 1661.90 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.40 2029.45 2097.86 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.60 4422.09 4425.78 4441.65 4454.27 4459.65 4460.77 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.601 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.847094D-77 -77.072069 -177.464996 Total V=0 0.112263D+16 15.050238 34.654453 Vib (Bot) 0.212284D-90 -90.673084 -208.782491 Vib (Bot) 1 0.187350D+01 0.272654 0.627808 Vib (Bot) 2 0.126511D+01 0.102128 0.235158 Vib (Bot) 3 0.829877D+00 -0.080986 -0.186477 Vib (Bot) 4 0.779316D+00 -0.108287 -0.249339 Vib (Bot) 5 0.527222D+00 -0.278007 -0.640134 Vib (Bot) 6 0.497308D+00 -0.303374 -0.698545 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799547 Vib (Bot) 8 0.339246D+00 -0.469485 -1.081029 Vib (Bot) 9 0.259572D+00 -0.585742 -1.348722 Vib (V=0) 0.281334D+02 1.449223 3.336958 Vib (V=0) 1 0.243907D+01 0.387225 0.891618 Vib (V=0) 2 0.186033D+01 0.269590 0.620754 Vib (V=0) 3 0.146886D+01 0.166981 0.384489 Vib (V=0) 4 0.142592D+01 0.154096 0.354819 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081061 0.186651 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110423D+01 0.043058 0.099144 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733436 13.201724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069354 -0.000046052 0.000038250 2 6 -0.000069436 0.000047078 0.000038750 3 6 0.000072089 -0.000032860 -0.000027548 4 6 0.000002432 -0.000059575 0.000022583 5 6 0.000003075 0.000059319 0.000021395 6 6 0.000071250 0.000032340 -0.000026382 7 1 -0.000000476 -0.000008927 -0.000004548 8 1 -0.000000813 0.000008423 -0.000004400 9 1 -0.000000241 -0.000012853 0.000003785 10 1 -0.000010093 0.000010717 0.000020358 11 1 -0.000010324 -0.000010753 0.000020219 12 1 -0.000000280 0.000013429 0.000003767 13 1 0.000042915 -0.000008722 -0.000009732 14 1 0.000042989 0.000008743 -0.000010206 15 6 -0.000227923 -0.000003219 0.000205877 16 6 -0.000055730 0.000087828 -0.000020577 17 6 -0.000053768 -0.000088181 -0.000020805 18 1 0.000093041 -0.000000188 -0.000026987 19 1 -0.000019217 -0.000014498 0.000026913 20 1 -0.000019189 0.000014209 0.000027579 21 1 0.000058842 0.000000514 -0.000115701 22 8 0.000073715 -0.000086717 -0.000081398 23 8 0.000076495 0.000089945 -0.000081192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227923 RMS 0.000057782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109338 RMS 0.000024674 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046602 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00026 -0.00027 2.93752 R10 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R11 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R12 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 R18 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R19 2.66897 0.00009 0.00000 0.00039 0.00039 2.66936 R20 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R21 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R22 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R23 2.69873 -0.00005 0.00000 -0.00020 -0.00020 2.69854 R24 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R25 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A14 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A15 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A16 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A17 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A18 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 A32 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A33 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A34 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A35 1.92854 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A36 1.89051 0.00000 0.00000 -0.00024 -0.00024 1.89027 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91031 0.00001 0.00000 -0.00002 -0.00002 1.91030 A39 1.98789 0.00001 0.00000 0.00036 0.00036 1.98825 A40 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A41 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A42 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A43 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A44 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A45 1.98787 0.00001 0.00000 0.00038 0.00038 1.98825 A46 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A47 1.83114 0.00002 0.00000 0.00000 0.00000 1.83113 A48 1.86949 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A49 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A50 1.90426 -0.00002 0.00000 -0.00025 -0.00026 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D3 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D6 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D7 1.02904 0.00002 0.00000 0.00024 0.00024 1.02928 D8 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D9 -0.02377 0.00000 0.00000 0.00030 0.00030 -0.02348 D10 -2.12765 0.00002 0.00000 0.00041 0.00041 -2.12724 D11 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D12 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 -1.02904 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D14 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D15 0.02377 0.00000 0.00000 -0.00030 -0.00030 0.02348 D16 2.12765 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D19 -3.08731 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D22 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D23 1.05256 0.00001 0.00000 0.00000 0.00000 1.05257 D24 -3.11004 0.00001 0.00000 0.00016 0.00016 -3.10988 D25 -1.07841 -0.00001 0.00000 -0.00021 -0.00021 -1.07862 D26 0.97522 0.00000 0.00000 0.00013 0.00013 0.97534 D27 -1.17196 0.00001 0.00000 0.00029 0.00029 -1.17167 D28 3.01932 0.00002 0.00000 0.00026 0.00026 3.01958 D29 -1.05296 0.00001 0.00000 0.00006 0.00006 -1.05290 D30 3.08305 0.00001 0.00000 0.00023 0.00023 3.08327 D31 0.99114 0.00002 0.00000 0.00020 0.00020 0.99134 D32 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D33 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D34 -1.12868 0.00001 0.00000 0.00021 0.00021 -1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D37 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D38 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D41 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D42 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D46 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D47 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D48 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D49 3.11003 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D50 3.08731 0.00001 0.00000 0.00024 0.00024 3.08754 D51 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D52 1.07839 0.00001 0.00000 0.00022 0.00022 1.07862 D53 -0.97519 0.00000 0.00000 -0.00016 -0.00016 -0.97534 D54 1.17199 -0.00001 0.00000 -0.00032 -0.00032 1.17167 D55 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D56 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D57 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D58 -0.99111 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D59 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D60 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D61 1.12871 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D62 2.40350 -0.00002 0.00000 0.00154 0.00154 2.40504 D63 -1.78102 0.00004 0.00000 0.00240 0.00240 -1.77862 D64 0.33375 -0.00001 0.00000 0.00195 0.00195 0.33570 D65 -2.40353 0.00002 0.00000 -0.00151 -0.00151 -2.40504 D66 1.78098 -0.00004 0.00000 -0.00236 -0.00236 1.77862 D67 -0.33378 0.00001 0.00000 -0.00192 -0.00192 -0.33570 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 -2.12167 0.00000 0.00000 0.00017 0.00017 -2.12149 D70 2.14032 0.00001 0.00000 0.00040 0.00040 2.14072 D71 2.12162 0.00000 0.00000 -0.00013 -0.00013 2.12149 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 -2.02123 0.00001 0.00000 0.00025 0.00025 -2.02097 D74 -2.14038 -0.00001 0.00000 -0.00034 -0.00034 -2.14072 D75 2.02116 -0.00001 0.00000 -0.00019 -0.00019 2.02097 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -1.89027 0.00001 0.00000 0.00109 0.00109 -1.88918 D78 0.19987 0.00000 0.00000 0.00113 0.00113 0.20101 D79 2.27812 0.00000 0.00000 0.00100 0.00100 2.27911 D80 1.89033 -0.00001 0.00000 -0.00115 -0.00115 1.88918 D81 -0.19981 0.00000 0.00000 -0.00120 -0.00120 -0.20101 D82 -2.27805 0.00000 0.00000 -0.00106 -0.00106 -2.27911 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004043 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.096320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d)|C9H12O2|YG5515|18- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.01863,-0.669727,-0.669569|C,2 .018619,0.669795,-0.669525|C,0.797416,1.295717,-0.028337|C,0.701535,0. 77726,1.433551|C,0.701548,-0.77735,1.433502|C,0.79744,-1.295711,-0.028 422|H,2.823885,-1.275697,-1.076601|H,2.823863,1.275808,-1.076517|H,0.8 21561,2.38929,-0.05087|H,1.548373,1.168335,2.006184|H,1.548391,-1.1684 47,2.006113|H,0.821604,-2.389283,-0.051024|H,-0.20753,-1.176912,1.8946 58|H,-0.207546,1.176777,1.894742|C,-2.290198,-0.000005,0.307869|C,-0.4 28314,0.777336,-0.825161|C,-0.428311,-0.7773,-0.825197|H,-3.358783,-0. 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4,-0.00004708,-0.00003875,-0.00007209,0.00003286,0.00002755,-0.0000024 3,0.00005958,-0.00002258,-0.00000307,-0.00005932,-0.00002139,-0.000071 25,-0.00003234,0.00002638,0.00000048,0.00000893,0.00000455,0.00000081, -0.00000842,0.00000440,0.00000024,0.00001285,-0.00000378,0.00001009,-0 .00001072,-0.00002036,0.00001032,0.00001075,-0.00002022,0.00000028,-0. 00001343,-0.00000377,-0.00004292,0.00000872,0.00000973,-0.00004299,-0. 00000874,0.00001021,0.00022792,0.00000322,-0.00020588,0.00005573,-0.00 008783,0.00002058,0.00005377,0.00008818,0.00002080,-0.00009304,0.00000 019,0.00002699,0.00001922,0.00001450,-0.00002691,0.00001919,-0.0000142 1,-0.00002758,-0.00005884,-0.00000051,0.00011570,-0.00007371,0.0000867 2,0.00008140,-0.00007649,-0.00008995,0.00008119|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 48 minutes 6.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 16:26:45 2018.