Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9408. 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 01-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-endo-ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -1.06339 -0.13292 0. H 0.00174 -0.13287 0.28499 H -1.11846 -0.13284 -1.08998 C -1.74306 -1.28743 0.70129 H -1.57619 -2.32879 0.4478 C -2.07289 -0.83277 1.98983 H -2.40063 -1.4625 2.80959 C -1.74322 1.02136 0.70148 H -1.5766 2.06279 0.4481 C -2.073 0.56646 1.98993 H -2.40086 1.19601 2.80979 C -5.35933 -0.80595 1.38002 C -5.3595 0.539 1.38003 C -4.56137 1.32751 0.40183 C -3.58821 0.57181 -0.41867 C -3.588 -0.83826 -0.41867 C -4.56098 -1.59423 0.40183 H -5.98088 -1.38672 2.05729 H -5.98122 1.11961 2.0573 H -3.22864 1.11312 -1.28901 H -3.22838 -1.37945 -1.28906 O -4.72355 2.53909 0.29233 O -4.7228 -2.80586 0.29232 Add virtual bond connecting atoms C15 and C8 Dist= 4.17D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.2045 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3992 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.2047 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.345 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4885 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,22) 1.2273 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0862 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4803 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0862 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8715 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3219 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.322 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.1394 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 116.1397 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5314 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.7423 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4781 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 89.1398 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1152 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 101.8668 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 101.7375 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1734 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8769 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4942 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7436 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4788 calculate D2E/DX2 analytically ! ! A18 A(1,8,15) 89.1339 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1169 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 101.8666 calculate D2E/DX2 analytically ! ! A21 A(10,8,15) 101.7352 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8772 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4939 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1735 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 121.9822 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 122.279 calculate D2E/DX2 analytically ! ! A27 A(17,12,18) 115.6617 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.9824 calculate D2E/DX2 analytically ! ! A29 A(12,13,19) 122.2788 calculate D2E/DX2 analytically ! ! A30 A(14,13,19) 115.6617 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 116.508 calculate D2E/DX2 analytically ! ! A32 A(13,14,22) 120.7127 calculate D2E/DX2 analytically ! ! A33 A(15,14,22) 122.778 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 99.4643 calculate D2E/DX2 analytically ! ! A35 A(8,15,16) 101.758 calculate D2E/DX2 analytically ! ! A36 A(8,15,20) 91.6311 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 120.7034 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 114.0382 calculate D2E/DX2 analytically ! ! A39 A(16,15,20) 119.8882 calculate D2E/DX2 analytically ! ! A40 A(4,16,15) 101.7635 calculate D2E/DX2 analytically ! ! A41 A(4,16,17) 99.4641 calculate D2E/DX2 analytically ! ! A42 A(4,16,21) 91.6329 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.7025 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 119.8874 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 114.0365 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 116.5081 calculate D2E/DX2 analytically ! ! A47 A(12,17,23) 120.7134 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 122.7771 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -70.556 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 83.7282 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) -174.2828 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 50.9515 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.7644 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) -52.7754 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 176.4036 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -29.3123 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) 72.6768 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 70.5635 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -83.7288 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,15) 174.2863 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -50.9442 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 154.7635 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,15) 52.7786 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -176.3961 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 29.3116 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,15) -72.6733 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -167.8834 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 19.5244 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -13.7204 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 173.6874 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) 99.5105 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) -73.0817 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -39.0358 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) -163.3302 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,21) 81.9703 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) -163.4033 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 72.3024 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,21) -42.3971 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 67.6199 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -56.6744 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,21) -171.3739 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0014 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 172.5623 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -172.5639 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -19.5223 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 167.8844 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -173.6934 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 13.7133 calculate D2E/DX2 analytically ! ! D42 D(15,8,10,6) 73.077 calculate D2E/DX2 analytically ! ! D43 D(15,8,10,11) -99.5164 calculate D2E/DX2 analytically ! ! D44 D(1,8,15,14) 163.3332 calculate D2E/DX2 analytically ! ! D45 D(1,8,15,16) 39.0397 calculate D2E/DX2 analytically ! ! D46 D(1,8,15,20) -81.9659 calculate D2E/DX2 analytically ! ! D47 D(9,8,15,14) -72.2994 calculate D2E/DX2 analytically ! ! D48 D(9,8,15,16) 163.407 calculate D2E/DX2 analytically ! ! D49 D(9,8,15,20) 42.4014 calculate D2E/DX2 analytically ! ! D50 D(10,8,15,14) 56.6782 calculate D2E/DX2 analytically ! ! D51 D(10,8,15,16) -67.6154 calculate D2E/DX2 analytically ! ! D52 D(10,8,15,20) 171.379 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,19) 176.6684 calculate D2E/DX2 analytically ! ! D55 D(18,12,13,14) -176.6682 calculate D2E/DX2 analytically ! ! D56 D(18,12,13,19) -0.0002 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,16) 10.2248 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,23) -169.3648 calculate D2E/DX2 analytically ! ! D59 D(18,12,17,16) -172.8997 calculate D2E/DX2 analytically ! ! D60 D(18,12,17,23) 7.5107 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,15) -10.2248 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,22) 169.3627 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,15) 172.9003 calculate D2E/DX2 analytically ! ! D64 D(19,13,14,22) -7.5122 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,8) -99.7478 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,16) 10.0843 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,20) 164.1703 calculate D2E/DX2 analytically ! ! D68 D(22,14,15,8) 80.674 calculate D2E/DX2 analytically ! ! D69 D(22,14,15,16) -169.4939 calculate D2E/DX2 analytically ! ! D70 D(22,14,15,20) -15.4079 calculate D2E/DX2 analytically ! ! D71 D(8,15,16,4) -0.0018 calculate D2E/DX2 analytically ! ! D72 D(8,15,16,17) 108.6005 calculate D2E/DX2 analytically ! ! D73 D(8,15,16,21) -98.8175 calculate D2E/DX2 analytically ! ! D74 D(14,15,16,4) -108.6008 calculate D2E/DX2 analytically ! ! D75 D(14,15,16,17) 0.0015 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,21) 152.5834 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,4) 98.8087 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,17) -152.589 calculate D2E/DX2 analytically ! ! D79 D(20,15,16,21) -0.0071 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,12) 99.7521 calculate D2E/DX2 analytically ! ! D81 D(4,16,17,23) -80.6675 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -10.0863 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,23) 169.4941 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) -164.1644 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,23) 15.416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063395 -0.132924 0.000000 2 1 0 0.001741 -0.132872 0.284993 3 1 0 -1.118460 -0.132842 -1.089977 4 6 0 -1.743056 -1.287426 0.701290 5 1 0 -1.576186 -2.328786 0.447802 6 6 0 -2.072886 -0.832771 1.989830 7 1 0 -2.400635 -1.462499 2.809592 8 6 0 -1.743219 1.021360 0.701477 9 1 0 -1.576603 2.062786 0.448100 10 6 0 -2.073002 0.566459 1.989931 11 1 0 -2.400860 1.196010 2.809787 12 6 0 -5.359328 -0.805947 1.380023 13 6 0 -5.359504 0.539004 1.380030 14 6 0 -4.561369 1.327511 0.401834 15 6 0 -3.588213 0.571813 -0.418671 16 6 0 -3.588005 -0.838256 -0.418671 17 6 0 -4.560979 -1.594228 0.401826 18 1 0 -5.980885 -1.386723 2.057292 19 1 0 -5.981217 1.119606 2.057304 20 1 0 -3.228645 1.113121 -1.289011 21 1 0 -3.228381 -1.379446 -1.289064 22 8 0 -4.723554 2.539093 0.292329 23 8 0 -4.722804 -2.805855 0.292320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102604 0.000000 3 H 1.091367 1.773526 0.000000 4 C 1.512158 2.133217 2.220771 0.000000 5 H 2.298976 2.708948 2.719641 1.084681 0.000000 6 C 2.338436 2.774960 3.299400 1.405644 2.205135 7 H 3.383753 3.730002 4.314927 2.215400 2.647305 8 C 1.512152 2.133213 2.220769 2.308786 3.363886 9 H 2.298982 2.709001 2.719625 3.363886 4.391572 10 C 2.338433 2.774966 3.299395 2.281743 3.317745 11 H 3.383753 3.730014 4.314923 3.323540 4.322412 12 C 4.562068 5.513001 4.953679 3.710785 4.183329 13 C 4.562074 5.513027 4.953662 4.107947 4.838054 14 C 3.811845 4.792530 4.026382 3.856223 4.720375 15 C 2.654552 3.725519 2.654594 2.848804 3.634901 16 C 2.654512 3.725451 2.654602 2.204519 2.649504 17 C 3.811819 4.792455 4.026421 2.850350 3.074196 18 H 5.475963 6.364354 5.926272 4.450595 4.783233 19 H 5.475975 6.364399 5.926247 5.059109 5.821186 20 H 2.811136 3.803338 2.458642 3.454113 4.194504 21 H 2.811168 3.803326 2.458744 2.485190 2.578313 22 O 4.541134 5.428431 4.695392 4.867532 5.798823 23 O 4.541067 5.428279 4.695427 3.369240 3.186373 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281740 3.323537 0.000000 9 H 3.317752 4.322419 1.084679 0.000000 10 C 1.399230 2.212659 1.405633 2.205142 0.000000 11 H 2.212656 2.658509 2.215393 2.647313 1.084430 12 C 3.342646 3.350909 4.108007 4.838090 3.613229 13 C 3.613237 3.847670 3.710878 4.183389 3.342728 14 C 3.658018 4.272028 2.850523 3.074345 3.048479 15 C 3.173318 3.996304 2.204728 2.649692 2.845568 16 C 2.845434 3.495885 2.848884 3.634979 3.173298 17 C 3.048308 3.237557 3.856276 4.720423 3.657961 18 H 3.947641 3.659220 5.059141 5.821195 4.369326 19 H 4.369368 4.478144 4.450679 4.783278 3.947741 20 H 3.984103 4.911005 2.485348 2.578500 3.519348 21 H 3.519257 4.182229 3.454248 4.194648 3.984125 22 O 4.612702 5.267381 3.369468 3.186602 3.714642 23 O 3.714386 3.678822 4.867536 5.798837 4.612574 11 12 13 14 15 11 H 0.000000 12 C 3.847673 0.000000 13 C 3.351035 1.344951 0.000000 14 C 3.237797 2.478959 1.488499 0.000000 15 C 3.496051 2.875825 2.524653 1.480318 0.000000 16 C 3.996310 2.524664 2.875827 2.512213 1.410069 17 C 4.271981 1.488495 2.478952 2.921739 2.512215 18 H 4.478095 1.087349 2.133828 3.481757 3.961204 19 H 3.659375 2.133825 1.087348 2.190839 3.486689 20 H 4.182373 3.917445 3.463228 2.163579 1.086184 21 H 4.911043 3.463216 3.917422 3.458845 2.166674 22 O 3.679181 3.574434 2.363870 1.227284 2.380065 23 O 5.267256 2.363872 3.574434 4.137967 3.633379 16 17 18 19 20 16 C 0.000000 17 C 1.480334 0.000000 18 H 3.486701 2.190835 0.000000 19 H 3.961204 3.481749 2.506329 0.000000 20 H 2.166680 3.458870 5.002178 4.332957 0.000000 21 H 1.086186 2.163575 4.332947 5.002154 2.492567 22 O 3.633384 4.137966 4.484195 2.590713 2.601689 23 O 2.380068 1.227281 2.590720 4.484196 4.482353 21 22 23 21 H 0.000000 22 O 4.482331 0.000000 23 O 2.601676 5.344948 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -2.385939 -0.000318 -0.658450 2 1 0 -3.451075 -0.000370 -0.373457 3 1 0 -2.330874 -0.000400 -1.748427 4 6 0 -1.706278 1.154185 0.042840 5 1 0 -1.873149 2.195545 -0.210648 6 6 0 -1.376448 0.699530 1.331380 7 1 0 -1.048699 1.329258 2.151142 8 6 0 -1.706115 -1.154601 0.043027 9 1 0 -1.872731 -2.196027 -0.210350 10 6 0 -1.376332 -0.699700 1.331481 11 1 0 -1.048474 -1.329251 2.151337 12 6 0 1.909994 0.672706 0.721573 13 6 0 1.910170 -0.672245 0.721580 14 6 0 1.112035 -1.460752 -0.256616 15 6 0 0.138879 -0.705054 -1.077121 16 6 0 0.138671 0.705015 -1.077121 17 6 0 1.111645 1.460987 -0.256624 18 1 0 2.531551 1.253483 1.398842 19 1 0 2.531883 -1.252846 1.398854 20 1 0 -0.220689 -1.246362 -1.947461 21 1 0 -0.220953 1.246205 -1.947514 22 8 0 1.274221 -2.672334 -0.366121 23 8 0 1.273469 2.672614 -0.366130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448549 0.9890360 0.6659667 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.508771341258 -0.000600031261 -1.244290254361 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 -4.508771341258 -0.000600031261 -1.244290254361 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 -4.508771341258 -0.000600031261 -1.244290254361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.508771341258 -0.000600031261 -1.244290254361 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -6.521586675514 -0.000698747289 -0.705731534571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -6.521586675514 -0.000698747289 -0.705731534571 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -4.404713571716 -0.000754965526 -3.304048275505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -4.404713571716 -0.000754965526 -3.304048275505 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -3.224398676103 2.181092855923 0.080955785371 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 10 SP 3 bf 21 - 24 -3.224398676103 2.181092855923 0.080955785371 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 11 SP 1 bf 25 - 28 -3.224398676103 2.181092855923 0.080955785371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -3.224398676103 2.181092855923 0.080955785371 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.539737716115 4.148977991123 -0.398067112602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.539737716115 4.148977991123 -0.398067112602 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.601110113495 1.321919560407 2.515943496639 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 16 SP 3 bf 38 - 41 -2.601110113495 1.321919560407 2.515943496639 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 17 SP 1 bf 42 - 45 -2.601110113495 1.321919560407 2.515943496639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.601110113495 1.321919560407 2.515943496639 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.981754529375 2.511933157167 4.065069170786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.981754529375 2.511933157167 4.065069170786 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.224089674740 -2.181880383448 0.081309164158 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 C8 Shell 22 SP 3 bf 55 - 58 -3.224089674740 -2.181880383448 0.081309164158 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 C8 Shell 23 SP 1 bf 59 - 62 -3.224089674740 -2.181880383448 0.081309164158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.224089674740 -2.181880383448 0.081309164158 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.538947843851 -4.149890381549 -0.397503974215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.538947843851 -4.149890381549 -0.397503974215 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.600890313761 -1.322241936462 2.516134358979 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 C10 Shell 28 SP 3 bf 72 - 75 -2.600890313761 -1.322241936462 2.516134358979 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 C10 Shell 29 SP 1 bf 76 - 79 -2.600890313761 -1.322241936462 2.516134358979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.600890313761 -1.322241936462 2.516134358979 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -1.981328217153 -2.511920774549 4.065437667382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -1.981328217153 -2.511920774549 4.065437667382 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.609365229457 1.271230935909 1.363575272723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.609365229457 1.271230935909 1.363575272723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.609365229457 1.271230935909 1.363575272723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.609365229457 1.271230935909 1.363575272723 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.609698389813 -1.270358116167 1.363588500806 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 C13 Shell 38 SP 3 bf 104 - 107 3.609698389813 -1.270358116167 1.363588500806 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 C13 Shell 39 SP 1 bf 108 - 111 3.609698389813 -1.270358116167 1.363588500806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.609698389813 -1.270358116167 1.363588500806 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.101442156071 -2.760420737429 -0.484934043479 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 C14 Shell 42 SP 3 bf 119 - 122 2.101442156071 -2.760420737429 -0.484934043479 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 C14 Shell 43 SP 1 bf 123 - 126 2.101442156071 -2.760420737429 -0.484934043479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.101442156071 -2.760420737429 -0.484934043479 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 0.262443512038 -1.332358889646 -2.035463784142 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 46 SP 3 bf 134 - 137 0.262443512038 -1.332358889646 -2.035463784142 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 47 SP 1 bf 138 - 141 0.262443512038 -1.332358889646 -2.035463784142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 0.262443512038 -1.332358889646 -2.035463784142 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 0.262049852918 1.332285348738 -2.035463784142 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 50 SP 3 bf 149 - 152 0.262049852918 1.332285348738 -2.035463784142 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 51 SP 1 bf 153 - 156 0.262049852918 1.332285348738 -2.035463784142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 0.262049852918 1.332285348738 -2.035463784142 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 2.100703927761 2.760865804177 -0.484949161288 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 54 SP 3 bf 164 - 167 2.100703927761 2.760865804177 -0.484949161288 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 55 SP 1 bf 168 - 171 2.100703927761 2.760865804177 -0.484949161288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 2.100703927761 2.760865804177 -0.484949161288 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 4.783937489922 2.368738783215 2.643428201016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 4.783937489922 2.368738783215 2.643428201016 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 4.784565938508 -2.367536625554 2.643450877730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 4.784565938508 -2.367536625554 2.643450877730 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.417041305282 -2.355282915188 -3.680168026638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.417041305282 -2.355282915188 -3.680168026638 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.417541246674 2.354986082569 -3.680268182123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.417541246674 2.354986082569 -3.680268182123 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.407927901110 -5.049978836402 -0.691868503660 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 66 SP 3 bf 187 - 190 2.407927901110 -5.049978836402 -0.691868503660 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 67 SP 1 bf 191 - 194 2.407927901110 -5.049978836402 -0.691868503660 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.407927901110 -5.049978836402 -0.691868503660 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.406508347019 5.050509077795 -0.691885511195 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 70 SP 3 bf 202 - 205 2.406508347019 5.050509077795 -0.691885511195 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 71 SP 1 bf 206 - 209 2.406508347019 5.050509077795 -0.691885511195 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.406508347019 5.050509077795 -0.691885511195 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2942917808 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.529147512 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.87D-01 1.07D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.02D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.14D-04 3.21D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 3.90D-07 8.19D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.92D-10 3.00D-06. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 3.99D-13 6.70D-08. 4 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 3.41D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 399 with 72 vectors. 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20936 Alpha occ. eigenvalues -- -10.20886 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72883 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02161 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08017 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19699 0.19868 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37931 0.43081 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54788 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61796 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69246 0.72476 0.72863 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81542 Alpha virt. eigenvalues -- 0.82131 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92863 0.94906 0.95853 0.96807 Alpha virt. eigenvalues -- 0.99204 1.01521 1.04639 1.05789 1.06987 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18150 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27425 1.28330 1.34152 Alpha virt. eigenvalues -- 1.35790 1.40070 1.40791 1.41784 1.42121 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48633 1.52251 1.53990 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65243 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79463 1.83238 1.84510 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89007 1.90255 1.91046 Alpha virt. eigenvalues -- 1.91981 1.92518 1.94248 1.98308 1.98585 Alpha virt. eigenvalues -- 2.02451 2.04222 2.05222 2.08275 2.09860 Alpha virt. eigenvalues -- 2.10509 2.11489 2.13666 2.20203 2.20447 Alpha virt. eigenvalues -- 2.21756 2.24201 2.27768 2.28225 2.30755 Alpha virt. eigenvalues -- 2.32014 2.34413 2.36827 2.40391 2.45223 Alpha virt. eigenvalues -- 2.47130 2.50715 2.57243 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83235 2.91145 Alpha virt. eigenvalues -- 2.95544 2.96966 2.97907 3.01623 3.18203 Alpha virt. eigenvalues -- 3.25402 3.99321 4.03190 4.08891 4.18662 Alpha virt. eigenvalues -- 4.25662 4.30666 4.35414 4.36556 4.52477 Alpha virt. eigenvalues -- 4.54460 4.63813 4.66213 4.94523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00030 2 2S 0.00002 0.00002 -0.00003 -0.00014 0.00001 3 2PX 0.00000 0.00000 0.00002 0.00006 0.00000 4 2PY -0.00003 0.00002 0.00008 -0.00002 0.00029 5 2PZ -0.00002 -0.00002 0.00001 0.00003 0.00000 6 3S -0.00028 -0.00036 0.00038 0.00157 0.00017 7 3PX -0.00015 -0.00019 0.00010 0.00041 0.00004 8 3PY 0.00002 -0.00001 0.00020 -0.00005 0.00296 9 3PZ -0.00007 -0.00010 0.00021 0.00087 0.00004 10 4XX 0.00000 0.00000 0.00001 0.00003 0.00000 11 4YY 0.00001 0.00001 0.00000 0.00002 -0.00001 12 4ZZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 13 4XY 0.00000 0.00000 0.00003 -0.00001 -0.00007 14 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00000 15 4YZ 0.00000 0.00000 0.00005 -0.00001 -0.00012 16 2 H 1S 0.00000 0.00000 -0.00002 -0.00008 -0.00001 17 2S -0.00002 -0.00003 0.00000 0.00001 0.00000 18 3 H 1S 0.00002 0.00003 -0.00001 -0.00004 0.00000 19 2S -0.00003 -0.00004 0.00010 0.00041 0.00000 20 4 C 1S -0.00004 0.00000 -0.00004 0.00002 0.71751 21 2S -0.00019 0.00001 0.00012 0.00008 0.03717 22 2PX -0.00002 -0.00002 -0.00017 -0.00004 0.00022 23 2PY 0.00001 0.00002 -0.00003 -0.00008 -0.00054 24 2PZ 0.00000 -0.00001 -0.00005 0.00002 -0.00016 25 3S 0.00123 -0.00007 -0.00206 -0.00081 -0.01987 26 3PX 0.00033 -0.00006 -0.00007 0.00027 -0.00185 27 3PY -0.00046 -0.00006 0.00144 0.00096 0.00613 28 3PZ 0.00029 -0.00010 -0.00082 -0.00022 -0.00149 29 4XX -0.00003 -0.00002 -0.00010 0.00003 -0.00623 30 4YY -0.00006 -0.00001 -0.00008 -0.00002 -0.00619 31 4ZZ -0.00006 -0.00001 -0.00007 -0.00002 -0.00612 32 4XY -0.00001 0.00001 0.00003 -0.00002 0.00007 33 4XZ 0.00000 0.00001 -0.00001 -0.00002 0.00005 34 4YZ -0.00001 0.00001 -0.00002 -0.00002 -0.00009 35 5 H 1S 0.00000 0.00002 -0.00006 -0.00006 -0.00025 36 2S 0.00008 0.00002 -0.00054 -0.00040 -0.00002 37 6 C 1S 0.00001 -0.00001 -0.00019 -0.00004 0.00979 38 2S 0.00006 -0.00003 -0.00047 -0.00006 0.00015 39 2PX -0.00002 0.00000 -0.00013 -0.00006 0.00010 40 2PY -0.00002 -0.00002 -0.00005 0.00000 -0.00009 41 2PZ 0.00003 0.00001 0.00008 -0.00001 0.00007 42 3S -0.00100 0.00046 0.00432 0.00016 0.00988 43 3PX 0.00011 -0.00002 0.00013 0.00000 -0.00115 44 3PY 0.00021 -0.00009 -0.00098 0.00030 -0.00138 45 3PZ 0.00045 -0.00015 -0.00182 -0.00014 -0.00470 46 4XX 0.00001 -0.00002 -0.00023 -0.00003 -0.00020 47 4YY -0.00002 0.00000 -0.00018 -0.00005 -0.00026 48 4ZZ -0.00001 -0.00002 -0.00009 0.00001 -0.00033 49 4XY 0.00000 0.00000 -0.00002 0.00003 0.00006 50 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00011 51 4YZ 0.00000 -0.00001 0.00002 -0.00001 0.00006 52 7 H 1S -0.00002 0.00000 -0.00005 -0.00004 0.00002 53 2S -0.00005 0.00001 0.00030 -0.00004 0.00087 54 8 C 1S 0.00001 -0.00004 0.00005 -0.00001 -0.68685 55 2S 0.00006 -0.00019 -0.00006 0.00013 -0.03563 56 2PX -0.00001 -0.00002 0.00013 -0.00011 -0.00021 57 2PY -0.00001 -0.00001 0.00001 0.00008 -0.00052 58 2PZ -0.00001 -0.00001 0.00006 0.00000 0.00017 59 3S -0.00038 0.00117 0.00146 -0.00167 0.01924 60 3PX -0.00014 0.00030 0.00019 0.00021 0.00183 61 3PY -0.00006 0.00046 0.00084 -0.00151 0.00601 62 3PZ -0.00017 0.00025 0.00062 -0.00057 0.00145 63 4XX -0.00001 -0.00003 0.00010 -0.00002 0.00595 64 4YY 0.00000 -0.00006 0.00006 -0.00006 0.00593 65 4ZZ 0.00001 -0.00006 0.00006 -0.00005 0.00585 66 4XY -0.00001 0.00001 0.00004 0.00001 0.00007 67 4XZ 0.00001 0.00000 0.00000 -0.00003 -0.00005 68 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00008 69 9 H 1S 0.00001 0.00001 0.00002 -0.00008 0.00024 70 2S 0.00000 0.00009 0.00029 -0.00060 0.00007 71 10 C 1S -0.00001 0.00001 0.00015 -0.00012 -0.00936 72 2S -0.00005 0.00005 0.00039 -0.00027 -0.00015 73 2PX 0.00000 -0.00002 0.00009 -0.00012 -0.00010 74 2PY 0.00002 0.00002 -0.00004 0.00002 -0.00009 75 2PZ 0.00001 0.00003 -0.00008 0.00002 -0.00007 76 3S 0.00070 -0.00085 -0.00376 0.00214 -0.00969 77 3PX -0.00005 0.00010 -0.00012 0.00006 0.00113 78 3PY 0.00014 -0.00018 -0.00101 0.00019 -0.00139 79 3PZ -0.00026 0.00040 0.00155 -0.00096 0.00461 80 4XX -0.00002 0.00001 0.00019 -0.00013 0.00019 81 4YY 0.00000 -0.00002 0.00013 -0.00013 0.00025 82 4ZZ -0.00001 -0.00001 0.00008 -0.00004 0.00032 83 4XY 0.00000 0.00000 -0.00003 -0.00002 0.00006 84 4XZ 0.00000 0.00001 -0.00001 0.00002 0.00010 85 4YZ 0.00001 0.00000 0.00002 0.00000 0.00005 86 11 H 1S 0.00000 -0.00002 0.00002 -0.00006 -0.00002 87 2S 0.00003 -0.00005 -0.00028 0.00010 -0.00086 88 12 C 1S 0.00002 0.00001 0.00180 0.00113 0.00009 89 2S 0.00019 0.00002 -0.00041 -0.00015 0.00005 90 2PX 0.00001 -0.00002 0.00009 0.00008 -0.00005 91 2PY -0.00003 -0.00009 -0.00009 0.00009 0.00002 92 2PZ 0.00001 -0.00002 0.00012 0.00016 -0.00005 93 3S -0.00281 0.00188 0.01158 0.00001 0.00093 94 3PX 0.00136 -0.00034 -0.00410 -0.00045 -0.00009 95 3PY 0.00174 -0.00047 -0.00328 0.00033 -0.00066 96 3PZ 0.00131 -0.00029 -0.00412 -0.00057 -0.00012 97 4XX -0.00001 0.00002 -0.00020 -0.00015 0.00003 98 4YY -0.00009 0.00004 -0.00030 -0.00014 0.00004 99 4ZZ -0.00001 0.00001 -0.00030 -0.00017 0.00006 100 4XY 0.00001 -0.00001 0.00011 0.00005 -0.00002 101 4XZ -0.00005 -0.00002 -0.00004 0.00000 0.00000 102 4YZ 0.00002 -0.00002 0.00020 0.00011 0.00000 103 13 C 1S 0.00000 0.00002 -0.00108 0.00183 -0.00009 104 2S -0.00003 0.00019 0.00029 -0.00032 -0.00004 105 2PX -0.00002 0.00000 -0.00004 0.00011 0.00005 106 2PY 0.00008 0.00005 -0.00012 -0.00003 0.00002 107 2PZ -0.00002 0.00000 -0.00003 0.00019 0.00005 108 3S 0.00253 -0.00224 -0.01027 0.00535 -0.00094 109 3PX -0.00067 0.00123 0.00343 -0.00229 0.00009 110 3PY 0.00089 -0.00156 -0.00306 0.00122 -0.00064 111 3PZ -0.00061 0.00119 0.00339 -0.00241 0.00012 112 4XX 0.00003 0.00000 0.00011 -0.00023 -0.00003 113 4YY 0.00006 -0.00008 0.00021 -0.00026 -0.00004 114 4ZZ 0.00001 -0.00001 0.00019 -0.00029 -0.00006 115 4XY 0.00001 -0.00001 0.00007 -0.00009 -0.00002 116 4XZ 0.00000 -0.00005 0.00003 -0.00002 0.00000 117 4YZ 0.00002 -0.00001 0.00013 -0.00019 0.00000 118 14 C 1S 0.00004 -0.00006 -0.51555 0.84875 -0.00002 119 2S 0.00011 0.00024 -0.02606 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3S 0.38550 124 3PX 0.18926 125 3PY 0.02557 126 3PZ 0.19159 127 4XX -0.01461 128 4YY 0.01115 129 4ZZ -0.01501 130 4XY 0.02782 131 4XZ 0.00550 132 4YZ 0.02903 133 15 C 1S 1.99265 134 2S 0.69839 135 2PX 0.62191 136 2PY 0.75043 137 2PZ 0.67903 138 3S 0.60998 139 3PX 0.34937 140 3PY 0.19043 141 3PZ 0.32533 142 4XX -0.01394 143 4YY 0.00199 144 4ZZ -0.00315 145 4XY 0.00813 146 4XZ 0.00515 147 4YZ 0.01023 148 16 C 1S 1.99265 149 2S 0.69839 150 2PX 0.62189 151 2PY 0.75044 152 2PZ 0.67904 153 3S 0.61000 154 3PX 0.34937 155 3PY 0.19043 156 3PZ 0.32533 157 4XX -0.01394 158 4YY 0.00199 159 4ZZ -0.00315 160 4XY 0.00813 161 4XZ 0.00515 162 4YZ 0.01023 163 17 C 1S 1.99236 164 2S 0.72875 165 2PX 0.61526 166 2PY 0.73579 167 2PZ 0.62334 168 3S 0.38550 169 3PX 0.18927 170 3PY 0.02556 171 3PZ 0.19159 172 4XX -0.01462 173 4YY 0.01115 174 4ZZ -0.01501 175 4XY 0.02782 176 4XZ 0.00550 177 4YZ 0.02903 178 18 H 1S 0.52756 179 2S 0.31305 180 19 H 1S 0.52756 181 2S 0.31305 182 20 H 1S 0.52751 183 2S 0.30777 184 21 H 1S 0.52751 185 2S 0.30777 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44694 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98050 206 3S 1.06348 207 3PX 0.61539 208 3PY 0.44692 209 3PZ 0.62243 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117046 0.344232 0.368122 0.361799 -0.039363 -0.067755 2 H 0.344232 0.557166 -0.031421 -0.026297 0.000077 -0.002228 3 H 0.368122 -0.031421 0.566582 -0.034349 -0.001140 0.005413 4 C 0.361799 -0.026297 -0.034349 5.066785 0.366381 0.518835 5 H -0.039363 0.000077 -0.001140 0.366381 0.552389 -0.039635 6 C -0.067755 -0.002228 0.005413 0.518835 -0.039635 4.903772 7 H 0.006373 -0.000212 -0.000115 -0.049442 -0.003435 0.370583 8 C 0.361802 -0.026298 -0.034349 -0.072736 0.004904 -0.052838 9 H -0.039366 0.000078 -0.001140 0.004904 -0.000131 0.007082 10 C -0.067751 -0.002229 0.005413 -0.052840 0.007083 0.529002 11 H 0.006374 -0.000212 -0.000115 0.006254 -0.000109 -0.046846 12 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004817 13 C 0.000121 -0.000002 -0.000006 -0.001295 -0.000030 0.000804 14 C 0.001507 -0.000029 0.000334 -0.000584 -0.000005 -0.001260 15 C -0.026541 0.003418 -0.002931 -0.030007 0.001993 -0.028248 16 C -0.026551 0.003419 -0.002931 0.104980 -0.014860 -0.002858 17 C 0.001508 -0.000029 0.000334 -0.003654 -0.001178 -0.005188 18 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 19 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 20 H -0.003127 0.000053 0.001509 0.000559 -0.000070 0.000592 21 H -0.003128 0.000053 0.001509 -0.008524 -0.000165 0.000742 22 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000092 23 O 0.000126 -0.000001 0.000000 -0.003074 0.002479 -0.001458 7 8 9 10 11 12 1 C 0.006373 0.361802 -0.039366 -0.067751 0.006374 0.000121 2 H -0.000212 -0.026298 0.000078 -0.002229 -0.000212 -0.000002 3 H -0.000115 -0.034349 -0.001140 0.005413 -0.000115 -0.000006 4 C -0.049442 -0.072736 0.004904 -0.052840 0.006254 -0.001227 5 H -0.003435 0.004904 -0.000131 0.007083 -0.000109 0.000093 6 C 0.370583 -0.052838 0.007082 0.529002 -0.046846 0.004817 7 H 0.567622 0.006254 -0.000109 -0.046844 -0.003209 0.000541 8 C 0.006254 5.066742 0.366383 0.518851 -0.049443 -0.001294 9 H -0.000109 0.366383 0.552386 -0.039635 -0.003435 -0.000030 10 C -0.046844 0.518851 -0.039635 4.903732 0.370583 0.000804 11 H -0.003209 -0.049443 -0.003435 0.370583 0.567629 0.000129 12 C 0.000541 -0.001294 -0.000030 0.000804 0.000129 5.250502 13 C 0.000129 -0.001227 0.000093 0.004815 0.000541 0.418615 14 C -0.000054 -0.003647 -0.001177 -0.005185 0.000956 -0.013092 15 C -0.000308 0.104962 -0.014855 -0.002845 -0.000039 -0.001272 16 C -0.000039 -0.029998 0.001991 -0.028242 -0.000308 -0.112898 17 C 0.000957 -0.000585 -0.000005 -0.001260 -0.000054 0.370913 18 H 0.000064 0.000009 0.000000 0.000056 -0.000001 0.341333 19 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 -0.035023 20 H 0.000005 -0.008518 -0.000165 0.000742 -0.000049 -0.000512 21 H -0.000049 0.000560 -0.000070 0.000592 0.000005 0.006578 22 O 0.000000 -0.003073 0.002477 -0.001457 0.000040 0.005855 23 O 0.000040 -0.000009 0.000000 0.000092 0.000000 -0.067772 13 14 15 16 17 18 1 C 0.000121 0.001507 -0.026541 -0.026551 0.001508 0.000000 2 H -0.000002 -0.000029 0.003418 0.003419 -0.000029 0.000000 3 H -0.000006 0.000334 -0.002931 -0.002931 0.000334 0.000000 4 C -0.001295 -0.000584 -0.030007 0.104980 -0.003654 -0.000037 5 H -0.000030 -0.000005 0.001993 -0.014860 -0.001178 -0.000002 6 C 0.000804 -0.001260 -0.028248 -0.002858 -0.005188 -0.000106 7 H 0.000129 -0.000054 -0.000308 -0.000039 0.000957 0.000064 8 C -0.001227 -0.003647 0.104962 -0.029998 -0.000585 0.000009 9 H 0.000093 -0.001177 -0.014855 0.001991 -0.000005 0.000000 10 C 0.004815 -0.005185 -0.002845 -0.028242 -0.001260 0.000056 11 H 0.000541 0.000956 -0.000039 -0.000308 -0.000054 -0.000001 12 C 0.418615 -0.013092 -0.001272 -0.112898 0.370913 0.341333 13 C 5.250511 0.370905 -0.112898 -0.001273 -0.013092 -0.035022 14 C 0.370905 4.384208 0.353416 -0.005434 -0.016947 0.003231 15 C -0.112898 0.353416 5.440508 0.298397 -0.005438 -0.000725 16 C -0.001273 -0.005434 0.298397 5.440545 0.353391 0.007114 17 C -0.013092 -0.016947 -0.005438 0.353391 4.384234 -0.031800 18 H -0.035022 0.003231 -0.000725 0.007114 -0.031800 0.561666 19 H 0.341332 -0.031798 0.007115 -0.000725 0.003231 -0.006952 20 H 0.006578 -0.027287 0.343348 -0.033390 0.002153 0.000017 21 H -0.000511 0.002153 -0.033386 0.343349 -0.027288 -0.000159 22 O -0.067774 0.521192 -0.072882 0.005149 -0.000098 -0.000069 23 O 0.005855 -0.000098 0.005149 -0.072883 0.521188 0.001997 19 20 21 22 23 1 C 0.000000 -0.003127 -0.003128 0.000126 0.000126 2 H 0.000000 0.000053 0.000053 -0.000001 -0.000001 3 H 0.000000 0.001509 0.001509 0.000000 0.000000 4 C 0.000009 0.000559 -0.008524 -0.000009 -0.003074 5 H 0.000000 -0.000070 -0.000165 0.000000 0.002479 6 C 0.000056 0.000592 0.000742 0.000092 -0.001458 7 H -0.000001 0.000005 -0.000049 0.000000 0.000040 8 C -0.000037 -0.008518 0.000560 -0.003073 -0.000009 9 H -0.000002 -0.000165 -0.000070 0.002477 0.000000 10 C -0.000106 0.000742 0.000592 -0.001457 0.000092 11 H 0.000064 -0.000049 0.000005 0.000040 0.000000 12 C -0.035023 -0.000512 0.006578 0.005855 -0.067772 13 C 0.341332 0.006578 -0.000511 -0.067774 0.005855 14 C -0.031798 -0.027287 0.002153 0.521192 -0.000098 15 C 0.007115 0.343348 -0.033386 -0.072882 0.005149 16 C -0.000725 -0.033390 0.343349 0.005149 -0.072883 17 C 0.003231 0.002153 -0.027288 -0.000098 0.521188 18 H -0.006952 0.000017 -0.000159 -0.000069 0.001997 19 H 0.561664 -0.000159 0.000017 0.001997 -0.000069 20 H -0.000159 0.557403 -0.006739 0.002396 -0.000055 21 H 0.000017 -0.006739 0.557397 -0.000055 0.002396 22 O 0.001997 0.002396 -0.000055 8.104022 0.000000 23 O -0.000069 -0.000055 0.002396 0.000000 8.104016 Mulliken charges: 1 1 C -0.295675 2 H 0.180468 3 H 0.159285 4 C -0.146429 5 H 0.164725 6 C -0.093370 7 H 0.151248 8 C -0.146414 9 H 0.164723 10 C -0.093367 11 H 0.151244 12 C -0.167175 13 C -0.167169 14 C 0.468698 15 C -0.225930 16 C -0.225945 17 C 0.468707 18 H 0.159388 19 H 0.159389 20 H 0.164716 21 H 0.164726 22 O -0.497926 23 O -0.497918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044078 4 C 0.018296 6 C 0.057878 8 C 0.018309 10 C 0.057877 12 C -0.007787 13 C -0.007780 14 C 0.468698 15 C -0.061214 16 C -0.061219 17 C 0.468707 22 O -0.497926 23 O -0.497918 APT charges: 1 1 C -1.002141 2 H 0.622350 3 H 0.414439 4 C -0.528806 5 H 0.546267 6 C -0.447912 7 H 0.493976 8 C -0.528777 9 H 0.546272 10 C -0.447914 11 H 0.493983 12 C -0.505052 13 C -0.505047 14 C -0.461041 15 C -0.523541 16 C -0.523545 17 C -0.461006 18 H 0.621411 19 H 0.621417 20 H 0.513769 21 H 0.513781 22 O 0.273568 23 O 0.273547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034648 4 C 0.017461 6 C 0.046065 8 C 0.017495 10 C 0.046069 12 C 0.116359 13 C 0.116370 14 C -0.461041 15 C -0.009772 16 C -0.009763 17 C -0.461006 22 O 0.273568 23 O 0.273547 Electronic spatial extent (au): = 1884.5487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0304 Y= -0.0001 Z= 1.0149 Tot= 3.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8571 YY= -90.9028 ZZ= -68.8686 XY= 0.0033 XZ= 5.1619 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0190 YY= -14.0266 ZZ= 8.0075 XY= 0.0033 XZ= 5.1619 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1640 YYY= -0.0094 ZZZ= -0.9524 XYY= -31.0542 XXY= 0.0089 XXZ= 1.2933 XZZ= 3.5509 YZZ= 0.0006 YYZ= 10.3248 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9140 YYYY= -1090.7943 ZZZZ= -386.0558 XXXY= 0.0101 XXXZ= 34.4008 YYYX= 0.0152 YYYZ= 0.0050 ZZZX= 7.6267 ZZZY= -0.0001 XXYY= -360.7283 XXZZ= -246.9276 YYZZ= -210.5964 XXYZ= -0.0014 YYXZ= 16.1762 ZZXY= -0.0017 N-N= 7.762942917808D+02 E-N=-2.891344102783D+03 KE= 5.702171620472D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132688 29.025933 2 O -19.132680 29.026374 3 O -10.274830 15.887916 4 O -10.274818 15.885542 5 O -10.226025 15.889401 6 O -10.226013 15.886174 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213568 15.884225 10 O -10.209363 15.880417 11 O -10.208865 15.891830 12 O -10.207652 15.875954 13 O -10.207112 15.886299 14 O -1.031517 2.599180 15 O -1.029425 2.647072 16 O -0.889683 1.403043 17 O -0.833708 1.611699 18 O -0.769956 1.577964 19 O -0.728825 1.512718 20 O -0.727860 1.554119 21 O -0.685766 1.855274 22 O -0.623251 1.412360 23 O -0.584887 1.486047 24 O -0.579908 1.376947 25 O -0.549242 1.335756 26 O -0.537785 0.982736 27 O -0.492161 1.409420 28 O -0.482318 1.660279 29 O -0.467591 1.060898 30 O -0.467210 1.593691 31 O -0.446773 1.187493 32 O -0.417004 2.128850 33 O -0.407496 1.353642 34 O -0.406962 1.311311 35 O -0.400058 1.633062 36 O -0.395701 1.353898 37 O -0.393200 1.495918 38 O -0.390814 1.748676 39 O -0.378758 1.566583 40 O -0.372119 1.423917 41 O -0.328525 1.280522 42 O -0.286863 1.379666 43 O -0.258058 1.592649 44 O -0.254000 1.804441 45 O -0.251414 1.980128 46 O -0.241144 2.008756 47 V -0.090796 1.805103 48 V -0.037410 1.483829 49 V -0.021614 1.392560 50 V 0.040898 1.918006 51 V 0.068740 1.618379 52 V 0.080166 0.951109 53 V 0.108373 1.001838 54 V 0.120683 0.990384 55 V 0.135530 1.044255 56 V 0.135804 1.294304 57 V 0.150973 1.218448 58 V 0.151357 1.184715 59 V 0.159627 1.496239 60 V 0.173772 1.333402 61 V 0.174875 1.295485 62 V 0.196990 1.530979 63 V 0.198684 1.664933 64 V 0.206715 1.324329 65 V 0.219134 1.582687 66 V 0.252734 1.680417 67 V 0.269476 1.445172 68 V 0.295170 1.713910 69 V 0.318331 1.935662 70 V 0.335722 1.539224 71 V 0.345350 2.189940 72 V 0.361947 2.304287 73 V 0.379310 1.639525 74 V 0.430812 1.700087 75 V 0.448574 2.610016 76 V 0.484253 2.208714 77 V 0.485584 1.819334 78 V 0.503502 1.824278 79 V 0.519247 2.031953 80 V 0.528324 2.069183 81 V 0.544284 1.932947 82 V 0.547880 2.193200 83 V 0.561374 2.009034 84 V 0.566992 2.075088 85 V 0.584460 2.038022 86 V 0.602189 2.223736 87 V 0.617963 2.577771 88 V 0.624382 2.120991 89 V 0.649025 2.522678 90 V 0.656909 2.583174 91 V 0.664586 3.131476 92 V 0.675697 2.673646 93 V 0.692459 2.480167 94 V 0.724760 2.442916 95 V 0.728634 2.462256 96 V 0.745688 2.505227 97 V 0.750022 2.587579 98 V 0.768383 2.422693 99 V 0.792247 2.601173 100 V 0.804182 2.416635 101 V 0.815424 2.547616 102 V 0.821309 2.825213 103 V 0.826041 2.567016 104 V 0.826843 2.690003 105 V 0.839279 2.810868 106 V 0.842470 2.799260 107 V 0.865705 2.481200 108 V 0.873003 2.677266 109 V 0.882898 2.465146 110 V 0.893390 2.565373 111 V 0.915750 2.467314 112 V 0.923457 2.539103 113 V 0.928635 2.452574 114 V 0.949064 2.710503 115 V 0.958535 2.419646 116 V 0.968070 2.616416 117 V 0.992044 2.808152 118 V 1.015214 2.381596 119 V 1.046393 3.018711 120 V 1.057886 2.983791 121 V 1.069872 2.755709 122 V 1.092692 2.428658 123 V 1.124893 3.029825 124 V 1.147153 2.334697 125 V 1.181502 2.455712 126 V 1.209173 2.414969 127 V 1.223877 2.485989 128 V 1.233218 2.544850 129 V 1.274249 2.459950 130 V 1.283300 2.410946 131 V 1.341522 2.768496 132 V 1.357903 2.616554 133 V 1.400700 2.537986 134 V 1.407914 2.627896 135 V 1.417839 2.603403 136 V 1.421207 2.621865 137 V 1.437157 2.689825 138 V 1.453586 2.654223 139 V 1.486333 2.714492 140 V 1.522507 2.877077 141 V 1.539900 2.719018 142 V 1.545158 2.743154 143 V 1.629057 2.869723 144 V 1.640399 2.861969 145 V 1.652432 2.945641 146 V 1.701773 3.250571 147 V 1.771291 2.839867 148 V 1.775286 3.043561 149 V 1.794633 3.108344 150 V 1.832376 2.922178 151 V 1.845103 3.083817 152 V 1.847211 3.289817 153 V 1.859498 3.252159 154 V 1.890073 3.198316 155 V 1.902547 3.164880 156 V 1.910455 3.312402 157 V 1.919814 3.029828 158 V 1.925177 3.385618 159 V 1.942477 3.435223 160 V 1.983081 3.607510 161 V 1.985854 3.369945 162 V 2.024511 3.655153 163 V 2.042219 3.471644 164 V 2.052222 3.533073 165 V 2.082750 3.426947 166 V 2.098597 3.496934 167 V 2.105085 3.475032 168 V 2.114893 3.611821 169 V 2.136661 3.522616 170 V 2.202029 3.776091 171 V 2.204469 3.613856 172 V 2.217560 3.544446 173 V 2.242015 3.550166 174 V 2.277683 3.603571 175 V 2.282247 3.648804 176 V 2.307554 3.794283 177 V 2.320141 3.783191 178 V 2.344133 3.634191 179 V 2.368271 3.753896 180 V 2.403909 3.736100 181 V 2.452227 4.004622 182 V 2.471296 3.860392 183 V 2.507153 4.166229 184 V 2.572432 4.088825 185 V 2.579775 4.024847 186 V 2.597397 3.867419 187 V 2.628701 4.144969 188 V 2.628837 4.574834 189 V 2.634124 4.187891 190 V 2.655802 4.452729 191 V 2.668956 4.212050 192 V 2.681014 4.189163 193 V 2.711671 4.496329 194 V 2.763718 4.538848 195 V 2.832352 4.520301 196 V 2.911447 4.763444 197 V 2.955437 4.473371 198 V 2.969665 4.701156 199 V 2.979065 4.940007 200 V 3.016233 5.041219 201 V 3.182026 4.869542 202 V 3.254019 5.166864 203 V 3.993210 10.222322 204 V 4.031903 10.096416 205 V 4.088914 10.510133 206 V 4.186618 10.275291 207 V 4.256617 10.344879 208 V 4.306656 10.413365 209 V 4.354138 10.442667 210 V 4.365556 10.632564 211 V 4.524769 10.466133 212 V 4.544601 10.816394 213 V 4.638134 10.713747 214 V 4.662134 11.232338 215 V 4.945227 11.803375 Total kinetic energy from orbitals= 5.702171620472D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.510 -0.023 294.696 -10.919 0.003 172.795 Calling FoFJK, ICntrl= 100147 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 0.000007243 0.000000073 0.000004686 2 1 0.000000493 -0.000000313 -0.000004533 3 1 -0.000002873 0.000000201 -0.000000762 4 6 -0.000002400 -0.000000662 -0.000007404 5 1 -0.000001038 -0.000000187 -0.000000481 6 6 -0.000002397 -0.000014997 0.000000255 7 1 0.000002296 -0.000000726 0.000000573 8 6 -0.000005662 -0.000000724 -0.000008876 9 1 -0.000000124 0.000000351 -0.000000368 10 6 -0.000004778 0.000016674 0.000001395 11 1 0.000002190 0.000000522 -0.000000103 12 6 0.000000646 0.000000063 0.000001813 13 6 0.000001042 -0.000001038 0.000000640 14 6 -0.000001720 0.000000768 -0.000000052 15 6 0.000006690 0.000010560 0.000006000 16 6 0.000004277 -0.000011458 0.000003832 17 6 -0.000001937 -0.000000379 -0.000000225 18 1 0.000001174 0.000000181 0.000001628 19 1 0.000001122 0.000000212 0.000001863 20 1 -0.000002325 -0.000000443 -0.000000737 21 1 -0.000001284 0.000001260 -0.000000267 22 8 0.000000265 -0.000000330 0.000000776 23 8 -0.000000900 0.000000389 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016674 RMS 0.000004193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014531 RMS 0.000001733 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00501 0.00605 0.00847 Eigenvalues --- 0.01245 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01987 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07528 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13572 Eigenvalues --- 0.15564 0.15940 0.17624 0.20708 0.21718 Eigenvalues --- 0.22922 0.25021 0.25724 0.28519 0.30681 Eigenvalues --- 0.31427 0.31665 0.32533 0.33879 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39336 0.43236 Eigenvalues --- 0.55729 0.81313 0.81377 Eigenvectors required to have negative eigenvalues: R7 R12 D76 D78 D8 1 -0.57026 -0.57020 -0.14774 0.14771 -0.14537 D17 D85 D70 R21 D2 1 0.14536 0.11656 -0.11653 0.10919 -0.10847 RFO step: Lambda0=2.298836444D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R2 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R3 2.85756 0.00000 0.00000 -0.00001 -0.00001 2.85756 R4 2.85755 0.00000 0.00000 0.00001 0.00001 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65628 0.00000 0.00000 -0.00003 -0.00003 2.65625 R7 4.16594 0.00000 0.00000 0.00034 0.00034 4.16628 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64416 0.00001 0.00000 0.00006 0.00006 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65626 0.00000 0.00000 -0.00001 -0.00001 2.65625 R12 4.16633 -0.00001 0.00000 -0.00005 -0.00005 4.16628 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R15 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R16 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R17 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R18 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R19 2.79740 0.00000 0.00000 0.00001 0.00001 2.79740 R20 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R21 2.66464 0.00001 0.00000 -0.00001 -0.00001 2.66464 R22 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R23 2.79742 0.00000 0.00000 -0.00002 -0.00002 2.79741 R24 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R25 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 A1 1.88271 0.00000 0.00000 -0.00001 -0.00001 1.88270 A2 1.89057 0.00000 0.00000 0.00003 0.00003 1.89060 A3 1.89058 0.00000 0.00000 0.00003 0.00003 1.89060 A4 2.02701 0.00000 0.00000 -0.00002 -0.00002 2.02699 A5 2.02702 0.00000 0.00000 -0.00003 -0.00003 2.02699 A6 1.73715 0.00000 0.00000 0.00001 0.00001 1.73716 A7 2.15971 0.00000 0.00000 0.00002 0.00002 2.15973 A8 1.85839 0.00000 0.00000 0.00002 0.00002 1.85842 A9 1.55578 0.00000 0.00000 -0.00006 -0.00006 1.55572 A10 2.16622 0.00000 0.00000 0.00002 0.00002 2.16624 A11 1.77791 0.00000 0.00000 -0.00002 -0.00002 1.77789 A12 1.77565 0.00000 0.00000 -0.00006 -0.00006 1.77560 A13 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A16 2.15973 0.00000 0.00000 0.00000 0.00000 2.15973 A17 1.85841 0.00000 0.00000 0.00001 0.00001 1.85842 A18 1.55568 0.00000 0.00000 0.00004 0.00004 1.55572 A19 2.16625 0.00000 0.00000 -0.00001 -0.00001 2.16624 A20 1.77791 0.00000 0.00000 -0.00002 -0.00002 1.77789 A21 1.77561 0.00000 0.00000 -0.00002 -0.00002 1.77560 A22 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A23 2.19028 0.00000 0.00000 0.00000 0.00000 2.19029 A24 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A25 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A26 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A27 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A28 2.12900 0.00000 0.00000 0.00000 0.00000 2.12899 A29 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A30 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A31 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A32 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A33 2.14288 0.00000 0.00000 -0.00001 -0.00001 2.14287 A34 1.73598 0.00000 0.00000 -0.00002 -0.00002 1.73596 A35 1.77601 0.00000 0.00000 0.00004 0.00004 1.77606 A36 1.59926 0.00000 0.00000 0.00000 0.00000 1.59927 A37 2.10667 0.00000 0.00000 -0.00001 -0.00001 2.10666 A38 1.99034 0.00000 0.00000 0.00000 0.00000 1.99034 A39 2.09244 0.00000 0.00000 -0.00001 -0.00001 2.09244 A40 1.77611 0.00000 0.00000 -0.00005 -0.00005 1.77606 A41 1.73598 0.00000 0.00000 -0.00002 -0.00002 1.73596 A42 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A43 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A44 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A45 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A46 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A47 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A48 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 D1 -1.23143 0.00000 0.00000 -0.00003 -0.00003 -1.23147 D2 1.46133 0.00000 0.00000 0.00011 0.00011 1.46144 D3 -3.04181 0.00000 0.00000 0.00003 0.00003 -3.04178 D4 0.88927 0.00000 0.00000 -0.00004 -0.00004 0.88923 D5 -2.70115 0.00000 0.00000 0.00010 0.00010 -2.70105 D6 -0.92110 0.00000 0.00000 0.00003 0.00003 -0.92108 D7 3.07882 0.00000 0.00000 -0.00008 -0.00008 3.07875 D8 -0.51160 0.00000 0.00000 0.00006 0.00006 -0.51153 D9 1.26845 0.00000 0.00000 -0.00001 -0.00001 1.26844 D10 1.23157 0.00000 0.00000 -0.00010 -0.00010 1.23147 D11 -1.46134 0.00000 0.00000 -0.00010 -0.00010 -1.46144 D12 3.04187 0.00000 0.00000 -0.00009 -0.00009 3.04178 D13 -0.88914 0.00000 0.00000 -0.00009 -0.00009 -0.88923 D14 2.70113 0.00000 0.00000 -0.00009 -0.00009 2.70105 D15 0.92116 0.00000 0.00000 -0.00008 -0.00008 0.92108 D16 -3.07869 0.00000 0.00000 -0.00005 -0.00005 -3.07874 D17 0.51158 0.00000 0.00000 -0.00005 -0.00005 0.51153 D18 -1.26839 0.00000 0.00000 -0.00005 -0.00005 -1.26844 D19 -2.93012 0.00000 0.00000 -0.00001 -0.00001 -2.93013 D20 0.34077 0.00000 0.00000 -0.00006 -0.00006 0.34071 D21 -0.23947 0.00000 0.00000 0.00014 0.00014 -0.23933 D22 3.03142 0.00000 0.00000 0.00009 0.00009 3.03150 D23 1.73679 0.00000 0.00000 0.00007 0.00007 1.73686 D24 -1.27552 0.00000 0.00000 0.00002 0.00002 -1.27550 D25 -0.68130 0.00000 0.00000 -0.00003 -0.00003 -0.68133 D26 -2.85065 0.00000 0.00000 -0.00002 -0.00002 -2.85066 D27 1.43065 0.00000 0.00000 -0.00004 -0.00004 1.43061 D28 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D29 1.26191 0.00000 0.00000 -0.00002 -0.00002 1.26190 D30 -0.73997 0.00000 0.00000 -0.00004 -0.00004 -0.74001 D31 1.18019 0.00000 0.00000 -0.00002 -0.00002 1.18017 D32 -0.98916 0.00000 0.00000 -0.00001 -0.00001 -0.98916 D33 -2.99104 0.00000 0.00000 -0.00003 -0.00003 -2.99107 D34 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D35 3.01178 0.00000 0.00000 0.00006 0.00006 3.01184 D36 -3.01181 0.00000 0.00000 -0.00003 -0.00003 -3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.34073 0.00000 0.00000 0.00002 0.00002 -0.34071 D39 2.93013 0.00000 0.00000 -0.00001 -0.00001 2.93013 D40 -3.03152 0.00000 0.00000 0.00002 0.00002 -3.03150 D41 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D42 1.27543 0.00000 0.00000 0.00006 0.00006 1.27550 D43 -1.73689 0.00000 0.00000 0.00003 0.00003 -1.73686 D44 2.85070 0.00000 0.00000 -0.00004 -0.00004 2.85067 D45 0.68137 0.00000 0.00000 -0.00003 -0.00003 0.68134 D46 -1.43058 0.00000 0.00000 -0.00004 -0.00004 -1.43061 D47 -1.26186 0.00000 0.00000 -0.00003 -0.00003 -1.26189 D48 2.85199 0.00000 0.00000 -0.00003 -0.00003 2.85196 D49 0.74004 0.00000 0.00000 -0.00003 -0.00003 0.74001 D50 0.98922 0.00000 0.00000 -0.00006 -0.00006 0.98916 D51 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D52 2.99113 0.00000 0.00000 -0.00006 -0.00006 2.99107 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 3.08345 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08344 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.17846 0.00000 0.00000 0.00006 0.00006 0.17852 D58 -2.95597 0.00000 0.00000 0.00007 0.00007 -2.95590 D59 -3.01767 0.00000 0.00000 0.00005 0.00005 -3.01762 D60 0.13109 0.00000 0.00000 0.00007 0.00007 0.13115 D61 -0.17846 0.00000 0.00000 -0.00006 -0.00006 -0.17851 D62 2.95594 0.00000 0.00000 -0.00003 -0.00003 2.95590 D63 3.01768 0.00000 0.00000 -0.00006 -0.00006 3.01762 D64 -0.13111 0.00000 0.00000 -0.00004 -0.00004 -0.13115 D65 -1.74093 0.00000 0.00000 0.00004 0.00004 -1.74089 D66 0.17600 0.00000 0.00000 0.00007 0.00007 0.17608 D67 2.86531 0.00000 0.00000 0.00004 0.00004 2.86535 D68 1.40803 0.00000 0.00000 0.00001 0.00001 1.40804 D69 -2.95823 0.00000 0.00000 0.00005 0.00005 -2.95818 D70 -0.26892 0.00000 0.00000 0.00002 0.00002 -0.26890 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 1.89544 0.00000 0.00000 -0.00002 -0.00002 1.89541 D73 -1.72469 0.00000 0.00000 0.00009 0.00009 -1.72460 D74 -1.89544 0.00000 0.00000 0.00003 0.00003 -1.89542 D75 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D76 2.66308 0.00000 0.00000 0.00009 0.00009 2.66317 D77 1.72454 0.00000 0.00000 0.00006 0.00006 1.72460 D78 -2.66318 0.00000 0.00000 0.00001 0.00001 -2.66317 D79 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D80 1.74100 0.00000 0.00000 -0.00011 -0.00011 1.74089 D81 -1.40791 0.00000 0.00000 -0.00012 -0.00012 -1.40804 D82 -0.17604 0.00000 0.00000 -0.00004 -0.00004 -0.17608 D83 2.95823 0.00000 0.00000 -0.00005 -0.00005 2.95818 D84 -2.86521 0.00000 0.00000 -0.00014 -0.00014 -2.86535 D85 0.26906 0.00000 0.00000 -0.00016 -0.00016 0.26890 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-7.970462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,16) 2.2045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,15) 2.2047 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.345 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0873 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4885 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0873 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,22) 1.2273 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0862 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4803 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0862 -DE/DX = 0.0 ! ! R25 R(17,23) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3219 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.322 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.1394 -DE/DX = 0.0 ! ! A5 A(3,1,8) 116.1397 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5314 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7423 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4781 -DE/DX = 0.0 ! ! A9 A(1,4,16) 89.1398 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1152 -DE/DX = 0.0 ! ! A11 A(5,4,16) 101.8668 -DE/DX = 0.0 ! ! A12 A(6,4,16) 101.7375 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1734 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8769 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4942 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7436 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4788 -DE/DX = 0.0 ! ! A18 A(1,8,15) 89.1339 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1169 -DE/DX = 0.0 ! ! A20 A(9,8,15) 101.8666 -DE/DX = 0.0 ! ! A21 A(10,8,15) 101.7352 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8772 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4939 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1735 -DE/DX = 0.0 ! ! A25 A(13,12,17) 121.9822 -DE/DX = 0.0 ! ! A26 A(13,12,18) 122.279 -DE/DX = 0.0 ! ! A27 A(17,12,18) 115.6617 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.9824 -DE/DX = 0.0 ! ! A29 A(12,13,19) 122.2788 -DE/DX = 0.0 ! ! A30 A(14,13,19) 115.6617 -DE/DX = 0.0 ! ! A31 A(13,14,15) 116.508 -DE/DX = 0.0 ! ! A32 A(13,14,22) 120.7127 -DE/DX = 0.0 ! ! A33 A(15,14,22) 122.778 -DE/DX = 0.0 ! ! A34 A(8,15,14) 99.4643 -DE/DX = 0.0 ! ! A35 A(8,15,16) 101.758 -DE/DX = 0.0 ! ! A36 A(8,15,20) 91.6311 -DE/DX = 0.0 ! ! A37 A(14,15,16) 120.7034 -DE/DX = 0.0 ! ! A38 A(14,15,20) 114.0382 -DE/DX = 0.0 ! ! A39 A(16,15,20) 119.8882 -DE/DX = 0.0 ! ! A40 A(4,16,15) 101.7635 -DE/DX = 0.0 ! ! A41 A(4,16,17) 99.4641 -DE/DX = 0.0 ! ! A42 A(4,16,21) 91.6329 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.7025 -DE/DX = 0.0 ! ! A44 A(15,16,21) 119.8874 -DE/DX = 0.0 ! ! A45 A(17,16,21) 114.0365 -DE/DX = 0.0 ! ! A46 A(12,17,16) 116.5081 -DE/DX = 0.0 ! ! A47 A(12,17,23) 120.7134 -DE/DX = 0.0 ! ! A48 A(16,17,23) 122.7771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -70.556 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 83.7282 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) -174.2828 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.9515 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.7644 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) -52.7754 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 176.4036 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -29.3123 -DE/DX = 0.0 ! ! D9 D(8,1,4,16) 72.6768 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 70.5635 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -83.7288 -DE/DX = 0.0 ! ! D12 D(2,1,8,15) 174.2863 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -50.9442 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 154.7635 -DE/DX = 0.0 ! ! D15 D(3,1,8,15) 52.7786 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -176.3961 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 29.3116 -DE/DX = 0.0 ! ! D18 D(4,1,8,15) -72.6733 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -167.8834 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 19.5244 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -13.7204 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 173.6874 -DE/DX = 0.0 ! ! D23 D(16,4,6,7) 99.5105 -DE/DX = 0.0 ! ! D24 D(16,4,6,10) -73.0817 -DE/DX = 0.0 ! ! D25 D(1,4,16,15) -39.0358 -DE/DX = 0.0 ! ! D26 D(1,4,16,17) -163.3302 -DE/DX = 0.0 ! ! D27 D(1,4,16,21) 81.9703 -DE/DX = 0.0 ! ! D28 D(5,4,16,15) -163.4033 -DE/DX = 0.0 ! ! D29 D(5,4,16,17) 72.3024 -DE/DX = 0.0 ! ! D30 D(5,4,16,21) -42.3971 -DE/DX = 0.0 ! ! D31 D(6,4,16,15) 67.6199 -DE/DX = 0.0 ! ! D32 D(6,4,16,17) -56.6744 -DE/DX = 0.0 ! ! D33 D(6,4,16,21) -171.3739 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0014 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 172.5623 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -172.5639 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) -0.0002 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -19.5223 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 167.8844 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -173.6934 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 13.7133 -DE/DX = 0.0 ! ! D42 D(15,8,10,6) 73.077 -DE/DX = 0.0 ! ! D43 D(15,8,10,11) -99.5164 -DE/DX = 0.0 ! ! D44 D(1,8,15,14) 163.3332 -DE/DX = 0.0 ! ! D45 D(1,8,15,16) 39.0397 -DE/DX = 0.0 ! ! D46 D(1,8,15,20) -81.9659 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -72.2994 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 163.407 -DE/DX = 0.0 ! ! D49 D(9,8,15,20) 42.4014 -DE/DX = 0.0 ! ! D50 D(10,8,15,14) 56.6782 -DE/DX = 0.0 ! ! D51 D(10,8,15,16) -67.6154 -DE/DX = 0.0 ! ! D52 D(10,8,15,20) 171.379 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 0.0005 -DE/DX = 0.0 ! ! D54 D(17,12,13,19) 176.6684 -DE/DX = 0.0 ! ! D55 D(18,12,13,14) -176.6682 -DE/DX = 0.0 ! ! D56 D(18,12,13,19) -0.0002 -DE/DX = 0.0 ! ! D57 D(13,12,17,16) 10.2248 -DE/DX = 0.0 ! ! D58 D(13,12,17,23) -169.3648 -DE/DX = 0.0 ! ! D59 D(18,12,17,16) -172.8997 -DE/DX = 0.0 ! ! D60 D(18,12,17,23) 7.5107 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -10.2248 -DE/DX = 0.0 ! ! D62 D(12,13,14,22) 169.3627 -DE/DX = 0.0 ! ! D63 D(19,13,14,15) 172.9003 -DE/DX = 0.0 ! ! D64 D(19,13,14,22) -7.5122 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -99.7478 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 10.0843 -DE/DX = 0.0 ! ! D67 D(13,14,15,20) 164.1703 -DE/DX = 0.0 ! ! D68 D(22,14,15,8) 80.674 -DE/DX = 0.0 ! ! D69 D(22,14,15,16) -169.4939 -DE/DX = 0.0 ! ! D70 D(22,14,15,20) -15.4079 -DE/DX = 0.0 ! ! D71 D(8,15,16,4) -0.0018 -DE/DX = 0.0 ! ! D72 D(8,15,16,17) 108.6005 -DE/DX = 0.0 ! ! D73 D(8,15,16,21) -98.8175 -DE/DX = 0.0 ! ! D74 D(14,15,16,4) -108.6008 -DE/DX = 0.0 ! ! D75 D(14,15,16,17) 0.0015 -DE/DX = 0.0 ! ! D76 D(14,15,16,21) 152.5834 -DE/DX = 0.0 ! ! D77 D(20,15,16,4) 98.8087 -DE/DX = 0.0 ! ! D78 D(20,15,16,17) -152.589 -DE/DX = 0.0 ! ! D79 D(20,15,16,21) -0.0071 -DE/DX = 0.0 ! ! D80 D(4,16,17,12) 99.7521 -DE/DX = 0.0 ! ! D81 D(4,16,17,23) -80.6675 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -10.0863 -DE/DX = 0.0 ! ! D83 D(15,16,17,23) 169.4941 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) -164.1644 -DE/DX = 0.0 ! ! D85 D(21,16,17,23) 15.416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063395 -0.132924 0.000000 2 1 0 0.001741 -0.132872 0.284993 3 1 0 -1.118460 -0.132842 -1.089977 4 6 0 -1.743056 -1.287426 0.701290 5 1 0 -1.576186 -2.328786 0.447802 6 6 0 -2.072886 -0.832771 1.989830 7 1 0 -2.400635 -1.462499 2.809592 8 6 0 -1.743219 1.021360 0.701477 9 1 0 -1.576603 2.062786 0.448100 10 6 0 -2.073002 0.566459 1.989931 11 1 0 -2.400860 1.196010 2.809787 12 6 0 -5.359328 -0.805947 1.380023 13 6 0 -5.359504 0.539004 1.380030 14 6 0 -4.561369 1.327511 0.401834 15 6 0 -3.588213 0.571813 -0.418671 16 6 0 -3.588005 -0.838256 -0.418671 17 6 0 -4.560979 -1.594228 0.401826 18 1 0 -5.980885 -1.386723 2.057292 19 1 0 -5.981217 1.119606 2.057304 20 1 0 -3.228645 1.113121 -1.289011 21 1 0 -3.228381 -1.379446 -1.289064 22 8 0 -4.723554 2.539093 0.292329 23 8 0 -4.722804 -2.805855 0.292320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102604 0.000000 3 H 1.091367 1.773526 0.000000 4 C 1.512158 2.133217 2.220771 0.000000 5 H 2.298976 2.708948 2.719641 1.084681 0.000000 6 C 2.338436 2.774960 3.299400 1.405644 2.205135 7 H 3.383753 3.730002 4.314927 2.215400 2.647305 8 C 1.512152 2.133213 2.220769 2.308786 3.363886 9 H 2.298982 2.709001 2.719625 3.363886 4.391572 10 C 2.338433 2.774966 3.299395 2.281743 3.317745 11 H 3.383753 3.730014 4.314923 3.323540 4.322412 12 C 4.562068 5.513001 4.953679 3.710785 4.183329 13 C 4.562074 5.513027 4.953662 4.107947 4.838054 14 C 3.811845 4.792530 4.026382 3.856223 4.720375 15 C 2.654552 3.725519 2.654594 2.848804 3.634901 16 C 2.654512 3.725451 2.654602 2.204519 2.649504 17 C 3.811819 4.792455 4.026421 2.850350 3.074196 18 H 5.475963 6.364354 5.926272 4.450595 4.783233 19 H 5.475975 6.364399 5.926247 5.059109 5.821186 20 H 2.811136 3.803338 2.458642 3.454113 4.194504 21 H 2.811168 3.803326 2.458744 2.485190 2.578313 22 O 4.541134 5.428431 4.695392 4.867532 5.798823 23 O 4.541067 5.428279 4.695427 3.369240 3.186373 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281740 3.323537 0.000000 9 H 3.317752 4.322419 1.084679 0.000000 10 C 1.399230 2.212659 1.405633 2.205142 0.000000 11 H 2.212656 2.658509 2.215393 2.647313 1.084430 12 C 3.342646 3.350909 4.108007 4.838090 3.613229 13 C 3.613237 3.847670 3.710878 4.183389 3.342728 14 C 3.658018 4.272028 2.850523 3.074345 3.048479 15 C 3.173318 3.996304 2.204728 2.649692 2.845568 16 C 2.845434 3.495885 2.848884 3.634979 3.173298 17 C 3.048308 3.237557 3.856276 4.720423 3.657961 18 H 3.947641 3.659220 5.059141 5.821195 4.369326 19 H 4.369368 4.478144 4.450679 4.783278 3.947741 20 H 3.984103 4.911005 2.485348 2.578500 3.519348 21 H 3.519257 4.182229 3.454248 4.194648 3.984125 22 O 4.612702 5.267381 3.369468 3.186602 3.714642 23 O 3.714386 3.678822 4.867536 5.798837 4.612574 11 12 13 14 15 11 H 0.000000 12 C 3.847673 0.000000 13 C 3.351035 1.344951 0.000000 14 C 3.237797 2.478959 1.488499 0.000000 15 C 3.496051 2.875825 2.524653 1.480318 0.000000 16 C 3.996310 2.524664 2.875827 2.512213 1.410069 17 C 4.271981 1.488495 2.478952 2.921739 2.512215 18 H 4.478095 1.087349 2.133828 3.481757 3.961204 19 H 3.659375 2.133825 1.087348 2.190839 3.486689 20 H 4.182373 3.917445 3.463228 2.163579 1.086184 21 H 4.911043 3.463216 3.917422 3.458845 2.166674 22 O 3.679181 3.574434 2.363870 1.227284 2.380065 23 O 5.267256 2.363872 3.574434 4.137967 3.633379 16 17 18 19 20 16 C 0.000000 17 C 1.480334 0.000000 18 H 3.486701 2.190835 0.000000 19 H 3.961204 3.481749 2.506329 0.000000 20 H 2.166680 3.458870 5.002178 4.332957 0.000000 21 H 1.086186 2.163575 4.332947 5.002154 2.492567 22 O 3.633384 4.137966 4.484195 2.590713 2.601689 23 O 2.380068 1.227281 2.590720 4.484196 4.482353 21 22 23 21 H 0.000000 22 O 4.482331 0.000000 23 O 2.601676 5.344948 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -2.385939 -0.000318 -0.658450 2 1 0 -3.451075 -0.000370 -0.373457 3 1 0 -2.330874 -0.000400 -1.748427 4 6 0 -1.706278 1.154185 0.042840 5 1 0 -1.873149 2.195545 -0.210648 6 6 0 -1.376448 0.699530 1.331380 7 1 0 -1.048699 1.329258 2.151142 8 6 0 -1.706115 -1.154601 0.043027 9 1 0 -1.872731 -2.196027 -0.210350 10 6 0 -1.376332 -0.699700 1.331481 11 1 0 -1.048474 -1.329251 2.151337 12 6 0 1.909994 0.672706 0.721573 13 6 0 1.910170 -0.672245 0.721580 14 6 0 1.112035 -1.460752 -0.256616 15 6 0 0.138879 -0.705054 -1.077121 16 6 0 0.138671 0.705015 -1.077121 17 6 0 1.111645 1.460987 -0.256624 18 1 0 2.531551 1.253483 1.398842 19 1 0 2.531883 -1.252846 1.398854 20 1 0 -0.220689 -1.246362 -1.947461 21 1 0 -0.220953 1.246205 -1.947514 22 8 0 1.274221 -2.672334 -0.366121 23 8 0 1.273469 2.672614 -0.366130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448549 0.9890360 0.6659667 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C11H10O2|MWC14|01-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.0 633947,-0.13292433,0.|H,0.0017413,-0.13287233,0.284993|H,-1.1184597,-0 .13284233,-1.089977|C,-1.7430557,-1.28742633,0.70129|H,-1.5761857,-2.3 2878633,0.447802|C,-2.0728857,-0.83277133,1.98983|H,-2.4006347,-1.4624 9933,2.809592|C,-1.7432187,1.02135967,0.701477|H,-1.5766027,2.06278567 ,0.4481|C,-2.0730017,0.56645867,1.989931|H,-2.4008597,1.19600967,2.809 787|C,-5.3593277,-0.80594733,1.380023|C,-5.3595037,0.53900367,1.38003| C,-4.5613687,1.32751067,0.401834|C,-3.5882127,0.57181267,-0.418671|C,- 3.5880047,-0.83825633,-0.418671|C,-4.5609787,-1.59422833,0.401826|H,-5 .9808847,-1.38672333,2.057292|H,-5.9812167,1.11960567,2.057304|H,-3.22 86447,1.11312067,-1.289011|H,-3.2283807,-1.37944633,-1.289064|O,-4.723 5537,2.53909267,0.292329|O,-4.7228037,-2.80585533,0.29232||Version=EM6 4W-G09RevD.01|State=1-A|HF=-575.5291475|RMSD=7.389e-009|RMSF=4.193e-00 6|Dipole=1.1922613,0.0000525,0.399275|Polar=0.,0.,0.,0.,0.,0.|Quadrupo le=4.4750148,-10.428426,5.9534112,0.0024549,-3.8377376,-0.0002876|PG=C 01 [X(C11H10O2)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 17 minutes 16.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:11:54 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-endo-ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0633947,-0.13292433,0. H,0,0.0017413,-0.13287233,0.284993 H,0,-1.1184597,-0.13284233,-1.089977 C,0,-1.7430557,-1.28742633,0.70129 H,0,-1.5761857,-2.32878633,0.447802 C,0,-2.0728857,-0.83277133,1.98983 H,0,-2.4006347,-1.46249933,2.809592 C,0,-1.7432187,1.02135967,0.701477 H,0,-1.5766027,2.06278567,0.4481 C,0,-2.0730017,0.56645867,1.989931 H,0,-2.4008597,1.19600967,2.809787 C,0,-5.3593277,-0.80594733,1.380023 C,0,-5.3595037,0.53900367,1.38003 C,0,-4.5613687,1.32751067,0.401834 C,0,-3.5882127,0.57181267,-0.418671 C,0,-3.5880047,-0.83825633,-0.418671 C,0,-4.5609787,-1.59422833,0.401826 H,0,-5.9808847,-1.38672333,2.057292 H,0,-5.9812167,1.11960567,2.057304 H,0,-3.2286447,1.11312067,-1.289011 H,0,-3.2283807,-1.37944633,-1.289064 O,0,-4.7235537,2.53909267,0.292329 O,0,-4.7228037,-2.80585533,0.29232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.2045 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3992 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4056 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.2047 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.345 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4885 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4803 calculate D2E/DX2 analytically ! ! R20 R(14,22) 1.2273 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0862 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4803 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0862 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8715 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3219 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 108.322 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 116.1394 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 116.1397 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5314 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.7423 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4781 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 89.1398 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1152 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 101.8668 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 101.7375 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1734 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8769 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4942 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7436 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4788 calculate D2E/DX2 analytically ! ! A18 A(1,8,15) 89.1339 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1169 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 101.8666 calculate D2E/DX2 analytically ! ! A21 A(10,8,15) 101.7352 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.8772 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4939 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1735 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 121.9822 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 122.279 calculate D2E/DX2 analytically ! ! A27 A(17,12,18) 115.6617 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.9824 calculate D2E/DX2 analytically ! ! A29 A(12,13,19) 122.2788 calculate D2E/DX2 analytically ! ! A30 A(14,13,19) 115.6617 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 116.508 calculate D2E/DX2 analytically ! ! A32 A(13,14,22) 120.7127 calculate D2E/DX2 analytically ! ! A33 A(15,14,22) 122.778 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 99.4643 calculate D2E/DX2 analytically ! ! A35 A(8,15,16) 101.758 calculate D2E/DX2 analytically ! ! A36 A(8,15,20) 91.6311 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 120.7034 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 114.0382 calculate D2E/DX2 analytically ! ! A39 A(16,15,20) 119.8882 calculate D2E/DX2 analytically ! ! A40 A(4,16,15) 101.7635 calculate D2E/DX2 analytically ! ! A41 A(4,16,17) 99.4641 calculate D2E/DX2 analytically ! ! A42 A(4,16,21) 91.6329 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.7025 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 119.8874 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 114.0365 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 116.5081 calculate D2E/DX2 analytically ! ! A47 A(12,17,23) 120.7134 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 122.7771 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -70.556 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 83.7282 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) -174.2828 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 50.9515 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.7644 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) -52.7754 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 176.4036 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -29.3123 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) 72.6768 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 70.5635 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -83.7288 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,15) 174.2863 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -50.9442 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 154.7635 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,15) 52.7786 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -176.3961 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) 29.3116 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,15) -72.6733 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -167.8834 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 19.5244 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) -13.7204 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) 173.6874 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) 99.5105 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) -73.0817 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -39.0358 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) -163.3302 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,21) 81.9703 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) -163.4033 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 72.3024 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,21) -42.3971 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 67.6199 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -56.6744 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,21) -171.3739 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0014 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) 172.5623 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) -172.5639 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) -19.5223 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) 167.8844 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) -173.6934 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 13.7133 calculate D2E/DX2 analytically ! ! D42 D(15,8,10,6) 73.077 calculate D2E/DX2 analytically ! ! D43 D(15,8,10,11) -99.5164 calculate D2E/DX2 analytically ! ! D44 D(1,8,15,14) 163.3332 calculate D2E/DX2 analytically ! ! D45 D(1,8,15,16) 39.0397 calculate D2E/DX2 analytically ! ! D46 D(1,8,15,20) -81.9659 calculate D2E/DX2 analytically ! ! D47 D(9,8,15,14) -72.2994 calculate D2E/DX2 analytically ! ! D48 D(9,8,15,16) 163.407 calculate D2E/DX2 analytically ! ! D49 D(9,8,15,20) 42.4014 calculate D2E/DX2 analytically ! ! D50 D(10,8,15,14) 56.6782 calculate D2E/DX2 analytically ! ! D51 D(10,8,15,16) -67.6154 calculate D2E/DX2 analytically ! ! D52 D(10,8,15,20) 171.379 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,19) 176.6684 calculate D2E/DX2 analytically ! ! D55 D(18,12,13,14) -176.6682 calculate D2E/DX2 analytically ! ! D56 D(18,12,13,19) -0.0002 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,16) 10.2248 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,23) -169.3648 calculate D2E/DX2 analytically ! ! D59 D(18,12,17,16) -172.8997 calculate D2E/DX2 analytically ! ! D60 D(18,12,17,23) 7.5107 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,15) -10.2248 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,22) 169.3627 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,15) 172.9003 calculate D2E/DX2 analytically ! ! D64 D(19,13,14,22) -7.5122 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,8) -99.7478 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,16) 10.0843 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,20) 164.1703 calculate D2E/DX2 analytically ! ! D68 D(22,14,15,8) 80.674 calculate D2E/DX2 analytically ! ! D69 D(22,14,15,16) -169.4939 calculate D2E/DX2 analytically ! ! D70 D(22,14,15,20) -15.4079 calculate D2E/DX2 analytically ! ! D71 D(8,15,16,4) -0.0018 calculate D2E/DX2 analytically ! ! D72 D(8,15,16,17) 108.6005 calculate D2E/DX2 analytically ! ! D73 D(8,15,16,21) -98.8175 calculate D2E/DX2 analytically ! ! D74 D(14,15,16,4) -108.6008 calculate D2E/DX2 analytically ! ! D75 D(14,15,16,17) 0.0015 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,21) 152.5834 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,4) 98.8087 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,17) -152.589 calculate D2E/DX2 analytically ! ! D79 D(20,15,16,21) -0.0071 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,12) 99.7521 calculate D2E/DX2 analytically ! ! D81 D(4,16,17,23) -80.6675 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -10.0863 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,23) 169.4941 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) -164.1644 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,23) 15.416 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063395 -0.132924 0.000000 2 1 0 0.001741 -0.132872 0.284993 3 1 0 -1.118460 -0.132842 -1.089977 4 6 0 -1.743056 -1.287426 0.701290 5 1 0 -1.576186 -2.328786 0.447802 6 6 0 -2.072886 -0.832771 1.989830 7 1 0 -2.400635 -1.462499 2.809592 8 6 0 -1.743219 1.021360 0.701477 9 1 0 -1.576603 2.062786 0.448100 10 6 0 -2.073002 0.566459 1.989931 11 1 0 -2.400860 1.196010 2.809787 12 6 0 -5.359328 -0.805947 1.380023 13 6 0 -5.359504 0.539004 1.380030 14 6 0 -4.561369 1.327511 0.401834 15 6 0 -3.588213 0.571813 -0.418671 16 6 0 -3.588005 -0.838256 -0.418671 17 6 0 -4.560979 -1.594228 0.401826 18 1 0 -5.980885 -1.386723 2.057292 19 1 0 -5.981217 1.119606 2.057304 20 1 0 -3.228645 1.113121 -1.289011 21 1 0 -3.228381 -1.379446 -1.289064 22 8 0 -4.723554 2.539093 0.292329 23 8 0 -4.722804 -2.805855 0.292320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102604 0.000000 3 H 1.091367 1.773526 0.000000 4 C 1.512158 2.133217 2.220771 0.000000 5 H 2.298976 2.708948 2.719641 1.084681 0.000000 6 C 2.338436 2.774960 3.299400 1.405644 2.205135 7 H 3.383753 3.730002 4.314927 2.215400 2.647305 8 C 1.512152 2.133213 2.220769 2.308786 3.363886 9 H 2.298982 2.709001 2.719625 3.363886 4.391572 10 C 2.338433 2.774966 3.299395 2.281743 3.317745 11 H 3.383753 3.730014 4.314923 3.323540 4.322412 12 C 4.562068 5.513001 4.953679 3.710785 4.183329 13 C 4.562074 5.513027 4.953662 4.107947 4.838054 14 C 3.811845 4.792530 4.026382 3.856223 4.720375 15 C 2.654552 3.725519 2.654594 2.848804 3.634901 16 C 2.654512 3.725451 2.654602 2.204519 2.649504 17 C 3.811819 4.792455 4.026421 2.850350 3.074196 18 H 5.475963 6.364354 5.926272 4.450595 4.783233 19 H 5.475975 6.364399 5.926247 5.059109 5.821186 20 H 2.811136 3.803338 2.458642 3.454113 4.194504 21 H 2.811168 3.803326 2.458744 2.485190 2.578313 22 O 4.541134 5.428431 4.695392 4.867532 5.798823 23 O 4.541067 5.428279 4.695427 3.369240 3.186373 6 7 8 9 10 6 C 0.000000 7 H 1.084429 0.000000 8 C 2.281740 3.323537 0.000000 9 H 3.317752 4.322419 1.084679 0.000000 10 C 1.399230 2.212659 1.405633 2.205142 0.000000 11 H 2.212656 2.658509 2.215393 2.647313 1.084430 12 C 3.342646 3.350909 4.108007 4.838090 3.613229 13 C 3.613237 3.847670 3.710878 4.183389 3.342728 14 C 3.658018 4.272028 2.850523 3.074345 3.048479 15 C 3.173318 3.996304 2.204728 2.649692 2.845568 16 C 2.845434 3.495885 2.848884 3.634979 3.173298 17 C 3.048308 3.237557 3.856276 4.720423 3.657961 18 H 3.947641 3.659220 5.059141 5.821195 4.369326 19 H 4.369368 4.478144 4.450679 4.783278 3.947741 20 H 3.984103 4.911005 2.485348 2.578500 3.519348 21 H 3.519257 4.182229 3.454248 4.194648 3.984125 22 O 4.612702 5.267381 3.369468 3.186602 3.714642 23 O 3.714386 3.678822 4.867536 5.798837 4.612574 11 12 13 14 15 11 H 0.000000 12 C 3.847673 0.000000 13 C 3.351035 1.344951 0.000000 14 C 3.237797 2.478959 1.488499 0.000000 15 C 3.496051 2.875825 2.524653 1.480318 0.000000 16 C 3.996310 2.524664 2.875827 2.512213 1.410069 17 C 4.271981 1.488495 2.478952 2.921739 2.512215 18 H 4.478095 1.087349 2.133828 3.481757 3.961204 19 H 3.659375 2.133825 1.087348 2.190839 3.486689 20 H 4.182373 3.917445 3.463228 2.163579 1.086184 21 H 4.911043 3.463216 3.917422 3.458845 2.166674 22 O 3.679181 3.574434 2.363870 1.227284 2.380065 23 O 5.267256 2.363872 3.574434 4.137967 3.633379 16 17 18 19 20 16 C 0.000000 17 C 1.480334 0.000000 18 H 3.486701 2.190835 0.000000 19 H 3.961204 3.481749 2.506329 0.000000 20 H 2.166680 3.458870 5.002178 4.332957 0.000000 21 H 1.086186 2.163575 4.332947 5.002154 2.492567 22 O 3.633384 4.137966 4.484195 2.590713 2.601689 23 O 2.380068 1.227281 2.590720 4.484196 4.482353 21 22 23 21 H 0.000000 22 O 4.482331 0.000000 23 O 2.601676 5.344948 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -2.385939 -0.000318 -0.658450 2 1 0 -3.451075 -0.000370 -0.373457 3 1 0 -2.330874 -0.000400 -1.748427 4 6 0 -1.706278 1.154185 0.042840 5 1 0 -1.873149 2.195545 -0.210648 6 6 0 -1.376448 0.699530 1.331380 7 1 0 -1.048699 1.329258 2.151142 8 6 0 -1.706115 -1.154601 0.043027 9 1 0 -1.872731 -2.196027 -0.210350 10 6 0 -1.376332 -0.699700 1.331481 11 1 0 -1.048474 -1.329251 2.151337 12 6 0 1.909994 0.672706 0.721573 13 6 0 1.910170 -0.672245 0.721580 14 6 0 1.112035 -1.460752 -0.256616 15 6 0 0.138879 -0.705054 -1.077121 16 6 0 0.138671 0.705015 -1.077121 17 6 0 1.111645 1.460987 -0.256624 18 1 0 2.531551 1.253483 1.398842 19 1 0 2.531883 -1.252846 1.398854 20 1 0 -0.220689 -1.246362 -1.947461 21 1 0 -0.220953 1.246205 -1.947514 22 8 0 1.274221 -2.672334 -0.366121 23 8 0 1.273469 2.672614 -0.366130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448549 0.9890360 0.6659667 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.508771341258 -0.000600031261 -1.244290254361 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 -4.508771341258 -0.000600031261 -1.244290254361 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 -4.508771341258 -0.000600031261 -1.244290254361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.508771341258 -0.000600031261 -1.244290254361 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -6.521586675514 -0.000698747289 -0.705731534571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -6.521586675514 -0.000698747289 -0.705731534571 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -4.404713571716 -0.000754965526 -3.304048275505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -4.404713571716 -0.000754965526 -3.304048275505 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -3.224398676103 2.181092855923 0.080955785371 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 10 SP 3 bf 21 - 24 -3.224398676103 2.181092855923 0.080955785371 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 11 SP 1 bf 25 - 28 -3.224398676103 2.181092855923 0.080955785371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -3.224398676103 2.181092855923 0.080955785371 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.539737716115 4.148977991123 -0.398067112602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.539737716115 4.148977991123 -0.398067112602 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.601110113495 1.321919560407 2.515943496639 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 16 SP 3 bf 38 - 41 -2.601110113495 1.321919560407 2.515943496639 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 17 SP 1 bf 42 - 45 -2.601110113495 1.321919560407 2.515943496639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.601110113495 1.321919560407 2.515943496639 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.981754529375 2.511933157167 4.065069170786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.981754529375 2.511933157167 4.065069170786 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -3.224089674740 -2.181880383448 0.081309164158 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 C8 Shell 22 SP 3 bf 55 - 58 -3.224089674740 -2.181880383448 0.081309164158 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 C8 Shell 23 SP 1 bf 59 - 62 -3.224089674740 -2.181880383448 0.081309164158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -3.224089674740 -2.181880383448 0.081309164158 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.538947843851 -4.149890381549 -0.397503974215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.538947843851 -4.149890381549 -0.397503974215 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.600890313761 -1.322241936462 2.516134358979 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 C10 Shell 28 SP 3 bf 72 - 75 -2.600890313761 -1.322241936462 2.516134358979 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 C10 Shell 29 SP 1 bf 76 - 79 -2.600890313761 -1.322241936462 2.516134358979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.600890313761 -1.322241936462 2.516134358979 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -1.981328217153 -2.511920774549 4.065437667382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -1.981328217153 -2.511920774549 4.065437667382 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.609365229457 1.271230935909 1.363575272723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.609365229457 1.271230935909 1.363575272723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.609365229457 1.271230935909 1.363575272723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.609365229457 1.271230935909 1.363575272723 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.609698389813 -1.270358116167 1.363588500806 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 C13 Shell 38 SP 3 bf 104 - 107 3.609698389813 -1.270358116167 1.363588500806 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 C13 Shell 39 SP 1 bf 108 - 111 3.609698389813 -1.270358116167 1.363588500806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.609698389813 -1.270358116167 1.363588500806 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.101442156071 -2.760420737429 -0.484934043479 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 C14 Shell 42 SP 3 bf 119 - 122 2.101442156071 -2.760420737429 -0.484934043479 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 C14 Shell 43 SP 1 bf 123 - 126 2.101442156071 -2.760420737429 -0.484934043479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.101442156071 -2.760420737429 -0.484934043479 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 0.262443512038 -1.332358889646 -2.035463784142 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 46 SP 3 bf 134 - 137 0.262443512038 -1.332358889646 -2.035463784142 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 47 SP 1 bf 138 - 141 0.262443512038 -1.332358889646 -2.035463784142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 0.262443512038 -1.332358889646 -2.035463784142 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 0.262049852918 1.332285348738 -2.035463784142 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 50 SP 3 bf 149 - 152 0.262049852918 1.332285348738 -2.035463784142 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 51 SP 1 bf 153 - 156 0.262049852918 1.332285348738 -2.035463784142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 0.262049852918 1.332285348738 -2.035463784142 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 2.100703927761 2.760865804177 -0.484949161288 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 54 SP 3 bf 164 - 167 2.100703927761 2.760865804177 -0.484949161288 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 55 SP 1 bf 168 - 171 2.100703927761 2.760865804177 -0.484949161288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 2.100703927761 2.760865804177 -0.484949161288 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 4.783937489922 2.368738783215 2.643428201016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 4.783937489922 2.368738783215 2.643428201016 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 4.784565938508 -2.367536625554 2.643450877730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 4.784565938508 -2.367536625554 2.643450877730 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.417041305282 -2.355282915188 -3.680168026638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.417041305282 -2.355282915188 -3.680168026638 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -0.417541246674 2.354986082569 -3.680268182123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -0.417541246674 2.354986082569 -3.680268182123 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.407927901110 -5.049978836402 -0.691868503660 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 66 SP 3 bf 187 - 190 2.407927901110 -5.049978836402 -0.691868503660 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 67 SP 1 bf 191 - 194 2.407927901110 -5.049978836402 -0.691868503660 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.407927901110 -5.049978836402 -0.691868503660 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.406508347019 5.050509077795 -0.691885511195 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 70 SP 3 bf 202 - 205 2.406508347019 5.050509077795 -0.691885511195 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 71 SP 1 bf 206 - 209 2.406508347019 5.050509077795 -0.691885511195 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.406508347019 5.050509077795 -0.691885511195 0.8000000000D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2942917808 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 2\mwc14-ex2-endo-ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.529147512 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 4 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.32D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20936 Alpha occ. eigenvalues -- -10.20886 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72883 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02161 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08017 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19699 0.19868 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37931 0.43081 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54788 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61796 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69246 0.72476 0.72863 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81542 Alpha virt. eigenvalues -- 0.82131 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92863 0.94906 0.95853 0.96807 Alpha virt. eigenvalues -- 0.99204 1.01521 1.04639 1.05789 1.06987 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18150 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27425 1.28330 1.34152 Alpha virt. eigenvalues -- 1.35790 1.40070 1.40791 1.41784 1.42121 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48633 1.52251 1.53990 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65243 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79463 1.83238 1.84510 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89007 1.90255 1.91046 Alpha virt. eigenvalues -- 1.91981 1.92518 1.94248 1.98308 1.98585 Alpha virt. eigenvalues -- 2.02451 2.04222 2.05222 2.08275 2.09860 Alpha virt. eigenvalues -- 2.10509 2.11489 2.13666 2.20203 2.20447 Alpha virt. eigenvalues -- 2.21756 2.24201 2.27768 2.28225 2.30755 Alpha virt. eigenvalues -- 2.32014 2.34413 2.36827 2.40391 2.45223 Alpha virt. eigenvalues -- 2.47130 2.50715 2.57243 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83235 2.91145 Alpha virt. eigenvalues -- 2.95544 2.96967 2.97907 3.01623 3.18203 Alpha virt. eigenvalues -- 3.25402 3.99321 4.03190 4.08891 4.18662 Alpha virt. eigenvalues -- 4.25662 4.30666 4.35414 4.36556 4.52477 Alpha virt. eigenvalues -- 4.54460 4.63813 4.66213 4.94523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00030 2 2S 0.00002 0.00002 -0.00003 -0.00014 0.00001 3 2PX 0.00000 0.00000 0.00002 0.00006 0.00000 4 2PY -0.00003 0.00002 0.00008 -0.00002 0.00029 5 2PZ -0.00002 -0.00002 0.00001 0.00003 0.00000 6 3S -0.00028 -0.00036 0.00038 0.00157 0.00017 7 3PX -0.00015 -0.00019 0.00010 0.00041 0.00004 8 3PY 0.00002 -0.00001 0.00020 -0.00005 0.00296 9 3PZ -0.00007 -0.00010 0.00021 0.00087 0.00004 10 4XX 0.00000 0.00000 0.00001 0.00003 0.00000 11 4YY 0.00001 0.00001 0.00000 0.00002 -0.00001 12 4ZZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 13 4XY 0.00000 0.00000 0.00003 -0.00001 -0.00007 14 4XZ -0.00001 -0.00001 0.00001 0.00003 0.00000 15 4YZ 0.00000 0.00000 0.00005 -0.00001 -0.00012 16 2 H 1S 0.00000 0.00000 -0.00002 -0.00008 -0.00001 17 2S -0.00002 -0.00003 0.00000 0.00001 0.00000 18 3 H 1S 0.00002 0.00003 -0.00001 -0.00004 0.00000 19 2S -0.00003 -0.00004 0.00010 0.00041 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199 4XZ 0.00000 0.00000 0.00000 0.00009 200 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 201 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 3S 0.00000 0.00000 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 23 O 1S 2.07870 202 2S -0.04263 0.50228 203 2PX 0.00000 0.00000 0.68666 204 2PY 0.00000 0.00000 0.00000 0.60050 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.70001 206 3S -0.04096 0.45743 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.23521 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.16423 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.24000 210 4XX -0.00042 -0.00520 0.00000 0.00000 0.00000 211 4YY -0.00035 -0.00609 0.00000 0.00000 0.00000 212 4ZZ -0.00041 -0.00532 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 3S 0.76575 207 3PX 0.00000 0.32260 208 3PY 0.00000 0.00000 0.18078 209 3PZ 0.00000 0.00000 0.00000 0.32936 210 4XX -0.00710 0.00000 0.00000 0.00000 0.00051 211 4YY -0.01650 0.00000 0.00000 0.00000 -0.00006 212 4ZZ -0.00724 0.00000 0.00000 0.00000 0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 4YY 0.00322 212 4ZZ -0.00005 0.00049 213 4XY 0.00000 0.00000 0.00188 214 4XZ 0.00000 0.00000 0.00000 0.00009 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.68736 3 2PX 0.70947 4 2PY 0.67631 5 2PZ 0.73162 6 3S 0.59367 7 3PX 0.30496 8 3PY 0.25590 9 3PZ 0.31519 10 4XX 0.00525 11 4YY -0.00779 12 4ZZ 0.01085 13 4XY 0.00793 14 4XZ 0.00478 15 4YZ 0.00798 16 2 H 1S 0.51761 17 2S 0.30192 18 3 H 1S 0.52976 19 2S 0.31096 20 4 C 1S 1.99271 21 2S 0.71001 22 2PX 0.54599 23 2PY 0.74831 24 2PZ 0.71114 25 3S 0.61536 26 3PX 0.33507 27 3PY 0.22953 28 3PZ 0.24792 29 4XX -0.01841 30 4YY 0.01452 31 4ZZ -0.00571 32 4XY 0.00494 33 4XZ 0.00606 34 4YZ 0.00899 35 5 H 1S 0.52721 36 2S 0.30806 37 6 C 1S 1.99201 38 2S 0.71236 39 2PX 0.58847 40 2PY 0.75287 41 2PZ 0.72754 42 3S 0.51855 43 3PX 0.39828 44 3PY 0.20190 45 3PZ 0.19127 46 4XX -0.02110 47 4YY 0.00270 48 4ZZ 0.00505 49 4XY 0.00594 50 4XZ 0.00490 51 4YZ 0.01261 52 7 H 1S 0.52868 53 2S 0.32007 54 8 C 1S 1.99271 55 2S 0.71002 56 2PX 0.54598 57 2PY 0.74832 58 2PZ 0.71113 59 3S 0.61534 60 3PX 0.33508 61 3PY 0.22953 62 3PZ 0.24791 63 4XX -0.01841 64 4YY 0.01452 65 4ZZ -0.00571 66 4XY 0.00494 67 4XZ 0.00606 68 4YZ 0.00899 69 9 H 1S 0.52721 70 2S 0.30806 71 10 C 1S 1.99201 72 2S 0.71236 73 2PX 0.58848 74 2PY 0.75287 75 2PZ 0.72755 76 3S 0.51854 77 3PX 0.39828 78 3PY 0.20189 79 3PZ 0.19128 80 4XX -0.02110 81 4YY 0.00270 82 4ZZ 0.00506 83 4XY 0.00594 84 4XZ 0.00490 85 4YZ 0.01261 86 11 H 1S 0.52868 87 2S 0.32008 88 12 C 1S 1.99200 89 2S 0.71655 90 2PX 0.62443 91 2PY 0.78443 92 2PZ 0.64985 93 3S 0.56622 94 3PX 0.33326 95 3PY 0.17896 96 3PZ 0.31251 97 4XX -0.01213 98 4YY 0.00405 99 4ZZ -0.00797 100 4XY 0.00933 101 4XZ 0.00495 102 4YZ 0.01073 103 13 C 1S 1.99200 104 2S 0.71655 105 2PX 0.62443 106 2PY 0.78442 107 2PZ 0.64985 108 3S 0.56622 109 3PX 0.33326 110 3PY 0.17895 111 3PZ 0.31251 112 4XX -0.01213 113 4YY 0.00405 114 4ZZ -0.00797 115 4XY 0.00933 116 4XZ 0.00495 117 4YZ 0.01073 118 14 C 1S 1.99236 119 2S 0.72875 120 2PX 0.61528 121 2PY 0.73577 122 2PZ 0.62334 123 3S 0.38550 124 3PX 0.18926 125 3PY 0.02557 126 3PZ 0.19159 127 4XX -0.01461 128 4YY 0.01115 129 4ZZ -0.01501 130 4XY 0.02782 131 4XZ 0.00550 132 4YZ 0.02903 133 15 C 1S 1.99265 134 2S 0.69839 135 2PX 0.62191 136 2PY 0.75043 137 2PZ 0.67903 138 3S 0.60998 139 3PX 0.34937 140 3PY 0.19043 141 3PZ 0.32533 142 4XX -0.01394 143 4YY 0.00199 144 4ZZ -0.00315 145 4XY 0.00813 146 4XZ 0.00515 147 4YZ 0.01023 148 16 C 1S 1.99265 149 2S 0.69839 150 2PX 0.62189 151 2PY 0.75044 152 2PZ 0.67904 153 3S 0.61000 154 3PX 0.34937 155 3PY 0.19043 156 3PZ 0.32533 157 4XX -0.01394 158 4YY 0.00199 159 4ZZ -0.00315 160 4XY 0.00813 161 4XZ 0.00515 162 4YZ 0.01023 163 17 C 1S 1.99236 164 2S 0.72875 165 2PX 0.61526 166 2PY 0.73579 167 2PZ 0.62334 168 3S 0.38550 169 3PX 0.18927 170 3PY 0.02556 171 3PZ 0.19159 172 4XX -0.01462 173 4YY 0.01115 174 4ZZ -0.01501 175 4XY 0.02782 176 4XZ 0.00550 177 4YZ 0.02903 178 18 H 1S 0.52756 179 2S 0.31305 180 19 H 1S 0.52756 181 2S 0.31305 182 20 H 1S 0.52751 183 2S 0.30777 184 21 H 1S 0.52751 185 2S 0.30777 186 22 O 1S 1.99242 187 2S 0.90551 188 2PX 0.96435 189 2PY 0.91600 190 2PZ 0.98051 191 3S 1.06347 192 3PX 0.61538 193 3PY 0.44694 194 3PZ 0.62244 195 4XX -0.01269 196 4YY -0.00044 197 4ZZ -0.01312 198 4XY 0.00848 199 4XZ 0.00037 200 4YZ 0.00830 201 23 O 1S 1.99242 202 2S 0.90551 203 2PX 0.96435 204 2PY 0.91600 205 2PZ 0.98050 206 3S 1.06348 207 3PX 0.61539 208 3PY 0.44692 209 3PZ 0.62243 210 4XX -0.01269 211 4YY -0.00044 212 4ZZ -0.01312 213 4XY 0.00848 214 4XZ 0.00037 215 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117047 0.344232 0.368122 0.361799 -0.039363 -0.067755 2 H 0.344232 0.557166 -0.031421 -0.026297 0.000077 -0.002228 3 H 0.368122 -0.031421 0.566582 -0.034349 -0.001140 0.005413 4 C 0.361799 -0.026297 -0.034349 5.066785 0.366381 0.518835 5 H -0.039363 0.000077 -0.001140 0.366381 0.552389 -0.039635 6 C -0.067755 -0.002228 0.005413 0.518835 -0.039635 4.903772 7 H 0.006373 -0.000212 -0.000115 -0.049442 -0.003435 0.370583 8 C 0.361802 -0.026298 -0.034349 -0.072736 0.004904 -0.052838 9 H -0.039366 0.000078 -0.001140 0.004904 -0.000131 0.007082 10 C -0.067751 -0.002229 0.005413 -0.052840 0.007083 0.529002 11 H 0.006374 -0.000212 -0.000115 0.006254 -0.000109 -0.046846 12 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004817 13 C 0.000121 -0.000002 -0.000006 -0.001295 -0.000030 0.000804 14 C 0.001507 -0.000029 0.000334 -0.000584 -0.000005 -0.001260 15 C -0.026541 0.003418 -0.002931 -0.030007 0.001993 -0.028248 16 C -0.026551 0.003419 -0.002931 0.104980 -0.014860 -0.002858 17 C 0.001508 -0.000029 0.000334 -0.003654 -0.001178 -0.005188 18 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 19 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 20 H -0.003127 0.000053 0.001509 0.000559 -0.000070 0.000592 21 H -0.003128 0.000053 0.001509 -0.008524 -0.000165 0.000742 22 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000092 23 O 0.000126 -0.000001 0.000000 -0.003074 0.002479 -0.001458 7 8 9 10 11 12 1 C 0.006373 0.361802 -0.039366 -0.067751 0.006374 0.000121 2 H -0.000212 -0.026298 0.000078 -0.002229 -0.000212 -0.000002 3 H -0.000115 -0.034349 -0.001140 0.005413 -0.000115 -0.000006 4 C -0.049442 -0.072736 0.004904 -0.052840 0.006254 -0.001227 5 H -0.003435 0.004904 -0.000131 0.007083 -0.000109 0.000093 6 C 0.370583 -0.052838 0.007082 0.529002 -0.046846 0.004817 7 H 0.567622 0.006254 -0.000109 -0.046844 -0.003209 0.000541 8 C 0.006254 5.066743 0.366383 0.518851 -0.049443 -0.001294 9 H -0.000109 0.366383 0.552386 -0.039635 -0.003435 -0.000030 10 C -0.046844 0.518851 -0.039635 4.903732 0.370583 0.000804 11 H -0.003209 -0.049443 -0.003435 0.370583 0.567629 0.000129 12 C 0.000541 -0.001294 -0.000030 0.000804 0.000129 5.250503 13 C 0.000129 -0.001227 0.000093 0.004815 0.000541 0.418615 14 C -0.000054 -0.003647 -0.001177 -0.005185 0.000956 -0.013092 15 C -0.000308 0.104962 -0.014855 -0.002845 -0.000039 -0.001272 16 C -0.000039 -0.029998 0.001991 -0.028242 -0.000308 -0.112898 17 C 0.000957 -0.000585 -0.000005 -0.001260 -0.000054 0.370913 18 H 0.000064 0.000009 0.000000 0.000056 -0.000001 0.341333 19 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 -0.035023 20 H 0.000005 -0.008518 -0.000165 0.000742 -0.000049 -0.000512 21 H -0.000049 0.000560 -0.000070 0.000592 0.000005 0.006578 22 O 0.000000 -0.003073 0.002477 -0.001457 0.000040 0.005855 23 O 0.000040 -0.000009 0.000000 0.000092 0.000000 -0.067772 13 14 15 16 17 18 1 C 0.000121 0.001507 -0.026541 -0.026551 0.001508 0.000000 2 H -0.000002 -0.000029 0.003418 0.003419 -0.000029 0.000000 3 H -0.000006 0.000334 -0.002931 -0.002931 0.000334 0.000000 4 C -0.001295 -0.000584 -0.030007 0.104980 -0.003654 -0.000037 5 H -0.000030 -0.000005 0.001993 -0.014860 -0.001178 -0.000002 6 C 0.000804 -0.001260 -0.028248 -0.002858 -0.005188 -0.000106 7 H 0.000129 -0.000054 -0.000308 -0.000039 0.000957 0.000064 8 C -0.001227 -0.003647 0.104962 -0.029998 -0.000585 0.000009 9 H 0.000093 -0.001177 -0.014855 0.001991 -0.000005 0.000000 10 C 0.004815 -0.005185 -0.002845 -0.028242 -0.001260 0.000056 11 H 0.000541 0.000956 -0.000039 -0.000308 -0.000054 -0.000001 12 C 0.418615 -0.013092 -0.001272 -0.112898 0.370913 0.341333 13 C 5.250511 0.370905 -0.112898 -0.001273 -0.013092 -0.035022 14 C 0.370905 4.384207 0.353416 -0.005434 -0.016947 0.003231 15 C -0.112898 0.353416 5.440508 0.298397 -0.005438 -0.000725 16 C -0.001273 -0.005434 0.298397 5.440545 0.353391 0.007114 17 C -0.013092 -0.016947 -0.005438 0.353391 4.384233 -0.031800 18 H -0.035022 0.003231 -0.000725 0.007114 -0.031800 0.561666 19 H 0.341332 -0.031798 0.007115 -0.000725 0.003231 -0.006952 20 H 0.006578 -0.027287 0.343348 -0.033390 0.002153 0.000017 21 H -0.000511 0.002153 -0.033386 0.343349 -0.027288 -0.000159 22 O -0.067774 0.521192 -0.072882 0.005149 -0.000098 -0.000069 23 O 0.005855 -0.000098 0.005149 -0.072883 0.521188 0.001997 19 20 21 22 23 1 C 0.000000 -0.003127 -0.003128 0.000126 0.000126 2 H 0.000000 0.000053 0.000053 -0.000001 -0.000001 3 H 0.000000 0.001509 0.001509 0.000000 0.000000 4 C 0.000009 0.000559 -0.008524 -0.000009 -0.003074 5 H 0.000000 -0.000070 -0.000165 0.000000 0.002479 6 C 0.000056 0.000592 0.000742 0.000092 -0.001458 7 H -0.000001 0.000005 -0.000049 0.000000 0.000040 8 C -0.000037 -0.008518 0.000560 -0.003073 -0.000009 9 H -0.000002 -0.000165 -0.000070 0.002477 0.000000 10 C -0.000106 0.000742 0.000592 -0.001457 0.000092 11 H 0.000064 -0.000049 0.000005 0.000040 0.000000 12 C -0.035023 -0.000512 0.006578 0.005855 -0.067772 13 C 0.341332 0.006578 -0.000511 -0.067774 0.005855 14 C -0.031798 -0.027287 0.002153 0.521192 -0.000098 15 C 0.007115 0.343348 -0.033386 -0.072882 0.005149 16 C -0.000725 -0.033390 0.343349 0.005149 -0.072883 17 C 0.003231 0.002153 -0.027288 -0.000098 0.521188 18 H -0.006952 0.000017 -0.000159 -0.000069 0.001997 19 H 0.561664 -0.000159 0.000017 0.001997 -0.000069 20 H -0.000159 0.557403 -0.006739 0.002396 -0.000055 21 H 0.000017 -0.006739 0.557397 -0.000055 0.002396 22 O 0.001997 0.002396 -0.000055 8.104022 0.000000 23 O -0.000069 -0.000055 0.002396 0.000000 8.104016 Mulliken charges: 1 1 C -0.295675 2 H 0.180469 3 H 0.159285 4 C -0.146429 5 H 0.164725 6 C -0.093370 7 H 0.151248 8 C -0.146415 9 H 0.164723 10 C -0.093367 11 H 0.151244 12 C -0.167175 13 C -0.167170 14 C 0.468699 15 C -0.225930 16 C -0.225945 17 C 0.468708 18 H 0.159388 19 H 0.159389 20 H 0.164716 21 H 0.164726 22 O -0.497926 23 O -0.497918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044078 4 C 0.018296 6 C 0.057878 8 C 0.018309 10 C 0.057877 12 C -0.007787 13 C -0.007780 14 C 0.468699 15 C -0.061214 16 C -0.061219 17 C 0.468708 22 O -0.497926 23 O -0.497918 APT charges: 1 1 C -0.011979 2 H -0.005271 3 H 0.008606 4 C 0.124159 5 H 0.016039 6 C -0.101179 7 H 0.058048 8 C 0.124202 9 H 0.016035 10 C -0.101167 11 H 0.058041 12 C -0.074246 13 C -0.074212 14 C 0.793342 15 C -0.163544 16 C -0.163437 17 C 0.793320 18 H 0.027417 19 H 0.027418 20 H 0.013775 21 H 0.013770 22 O -0.689582 23 O -0.689555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008644 4 C 0.140198 6 C -0.043131 8 C 0.140237 10 C -0.043126 12 C -0.046829 13 C -0.046794 14 C 0.793342 15 C -0.149769 16 C -0.149667 17 C 0.793320 22 O -0.689582 23 O -0.689555 Electronic spatial extent (au): = 1884.5487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0304 Y= -0.0001 Z= 1.0148 Tot= 3.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8571 YY= -90.9027 ZZ= -68.8686 XY= 0.0033 XZ= 5.1619 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0190 YY= -14.0266 ZZ= 8.0075 XY= 0.0033 XZ= 5.1619 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1640 YYY= -0.0094 ZZZ= -0.9524 XYY= -31.0542 XXY= 0.0089 XXZ= 1.2933 XZZ= 3.5509 YZZ= 0.0006 YYZ= 10.3248 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9140 YYYY= -1090.7943 ZZZZ= -386.0557 XXXY= 0.0101 XXXZ= 34.4008 YYYX= 0.0152 YYYZ= 0.0050 ZZZX= 7.6267 ZZZY= -0.0001 XXYY= -360.7283 XXZZ= -246.9276 YYZZ= -210.5964 XXYZ= -0.0014 YYXZ= 16.1762 ZZXY= -0.0017 N-N= 7.762942917808D+02 E-N=-2.891344102578D+03 KE= 5.702171616332D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132688 29.025934 2 O -19.132680 29.026374 3 O -10.274830 15.887916 4 O -10.274818 15.885542 5 O -10.226025 15.889401 6 O -10.226013 15.886174 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213568 15.884225 10 O -10.209363 15.880417 11 O -10.208865 15.891830 12 O -10.207652 15.875954 13 O -10.207112 15.886299 14 O -1.031517 2.599180 15 O -1.029425 2.647072 16 O -0.889683 1.403043 17 O -0.833708 1.611699 18 O -0.769956 1.577964 19 O -0.728825 1.512718 20 O -0.727860 1.554119 21 O -0.685766 1.855274 22 O -0.623251 1.412360 23 O -0.584887 1.486046 24 O -0.579909 1.376947 25 O -0.549242 1.335756 26 O -0.537785 0.982736 27 O -0.492161 1.409419 28 O -0.482318 1.660278 29 O -0.467591 1.060900 30 O -0.467209 1.593690 31 O -0.446773 1.187493 32 O -0.417003 2.128849 33 O -0.407496 1.353644 34 O -0.406962 1.311311 35 O -0.400058 1.633053 36 O -0.395702 1.353898 37 O -0.393200 1.495916 38 O -0.390814 1.748683 39 O -0.378758 1.566583 40 O -0.372120 1.423918 41 O -0.328525 1.280522 42 O -0.286863 1.379666 43 O -0.258058 1.592646 44 O -0.254000 1.804419 45 O -0.251414 1.980151 46 O -0.241144 2.008760 47 V -0.090796 1.805103 48 V -0.037410 1.483829 49 V -0.021614 1.392560 50 V 0.040898 1.918006 51 V 0.068740 1.618379 52 V 0.080166 0.951109 53 V 0.108373 1.001838 54 V 0.120683 0.990384 55 V 0.135530 1.044255 56 V 0.135804 1.294303 57 V 0.150973 1.218449 58 V 0.151357 1.184713 59 V 0.159627 1.496240 60 V 0.173772 1.333402 61 V 0.174875 1.295484 62 V 0.196990 1.530980 63 V 0.198684 1.664932 64 V 0.206715 1.324328 65 V 0.219134 1.582688 66 V 0.252734 1.680417 67 V 0.269476 1.445171 68 V 0.295170 1.713909 69 V 0.318331 1.935662 70 V 0.335722 1.539222 71 V 0.345350 2.189940 72 V 0.361947 2.304288 73 V 0.379310 1.639525 74 V 0.430811 1.700087 75 V 0.448574 2.610017 76 V 0.484253 2.208715 77 V 0.485584 1.819334 78 V 0.503502 1.824278 79 V 0.519247 2.031953 80 V 0.528324 2.069183 81 V 0.544284 1.932947 82 V 0.547880 2.193201 83 V 0.561374 2.009035 84 V 0.566992 2.075088 85 V 0.584460 2.038021 86 V 0.602189 2.223736 87 V 0.617963 2.577770 88 V 0.624382 2.120991 89 V 0.649025 2.522675 90 V 0.656909 2.583174 91 V 0.664586 3.131474 92 V 0.675697 2.673648 93 V 0.692459 2.480168 94 V 0.724760 2.442916 95 V 0.728634 2.462256 96 V 0.745688 2.505227 97 V 0.750022 2.587579 98 V 0.768383 2.422693 99 V 0.792247 2.601173 100 V 0.804182 2.416635 101 V 0.815424 2.547617 102 V 0.821309 2.825213 103 V 0.826041 2.567015 104 V 0.826843 2.690003 105 V 0.839279 2.810867 106 V 0.842470 2.799261 107 V 0.865705 2.481200 108 V 0.873003 2.677266 109 V 0.882898 2.465146 110 V 0.893390 2.565373 111 V 0.915750 2.467314 112 V 0.923457 2.539104 113 V 0.928635 2.452573 114 V 0.949064 2.710503 115 V 0.958535 2.419646 116 V 0.968070 2.616416 117 V 0.992044 2.808152 118 V 1.015214 2.381596 119 V 1.046393 3.018711 120 V 1.057886 2.983791 121 V 1.069872 2.755709 122 V 1.092692 2.428658 123 V 1.124893 3.029825 124 V 1.147153 2.334697 125 V 1.181502 2.455712 126 V 1.209173 2.414969 127 V 1.223877 2.485990 128 V 1.233218 2.544850 129 V 1.274249 2.459950 130 V 1.283300 2.410946 131 V 1.341522 2.768496 132 V 1.357903 2.616554 133 V 1.400699 2.537986 134 V 1.407914 2.627896 135 V 1.417839 2.603403 136 V 1.421207 2.621865 137 V 1.437157 2.689825 138 V 1.453586 2.654223 139 V 1.486333 2.714492 140 V 1.522507 2.877077 141 V 1.539900 2.719018 142 V 1.545158 2.743154 143 V 1.629057 2.869723 144 V 1.640399 2.861969 145 V 1.652432 2.945641 146 V 1.701774 3.250571 147 V 1.771291 2.839867 148 V 1.775286 3.043561 149 V 1.794633 3.108344 150 V 1.832376 2.922178 151 V 1.845103 3.083817 152 V 1.847211 3.289816 153 V 1.859498 3.252160 154 V 1.890073 3.198317 155 V 1.902547 3.164880 156 V 1.910455 3.312402 157 V 1.919814 3.029828 158 V 1.925177 3.385617 159 V 1.942477 3.435223 160 V 1.983081 3.607509 161 V 1.985854 3.369945 162 V 2.024511 3.655155 163 V 2.042219 3.471643 164 V 2.052222 3.533073 165 V 2.082750 3.426947 166 V 2.098597 3.496934 167 V 2.105085 3.475032 168 V 2.114893 3.611822 169 V 2.136661 3.522616 170 V 2.202029 3.776091 171 V 2.204469 3.613856 172 V 2.217560 3.544446 173 V 2.242015 3.550166 174 V 2.277683 3.603570 175 V 2.282247 3.648804 176 V 2.307554 3.794283 177 V 2.320142 3.783191 178 V 2.344133 3.634191 179 V 2.368271 3.753896 180 V 2.403909 3.736100 181 V 2.452227 4.004622 182 V 2.471296 3.860392 183 V 2.507153 4.166229 184 V 2.572432 4.088826 185 V 2.579775 4.024847 186 V 2.597397 3.867419 187 V 2.628702 4.144970 188 V 2.628837 4.574834 189 V 2.634124 4.187889 190 V 2.655802 4.452729 191 V 2.668956 4.212049 192 V 2.681014 4.189163 193 V 2.711671 4.496329 194 V 2.763718 4.538848 195 V 2.832353 4.520301 196 V 2.911447 4.763444 197 V 2.955437 4.473371 198 V 2.969665 4.701157 199 V 2.979065 4.940006 200 V 3.016234 5.041219 201 V 3.182026 4.869542 202 V 3.254019 5.166864 203 V 3.993210 10.222322 204 V 4.031903 10.096416 205 V 4.088914 10.510133 206 V 4.186618 10.275291 207 V 4.256617 10.344879 208 V 4.306656 10.413365 209 V 4.354138 10.442668 210 V 4.365556 10.632564 211 V 4.524769 10.466132 212 V 4.544601 10.816394 213 V 4.638134 10.713747 214 V 4.662134 11.232338 215 V 4.945227 11.803375 Total kinetic energy from orbitals= 5.702171616332D+02 Exact polarizability: 119.753 -0.005 136.314 3.583 0.001 96.770 Approx polarizability: 188.510 -0.023 294.696 -10.919 0.003 172.795 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 --- -439.7591 0.0007 0.0008 0.0010 3.1702 5.0578 Low frequencies --- 8.5437 83.5471 101.0839 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7508129 13.4224278 18.0053969 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 -- -439.7591 83.5465 101.0833 Red. masses -- 9.7702 4.8330 7.7674 Frc consts -- 1.1132 0.0199 0.0468 IR Inten -- 2.9466 0.6125 11.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 0.06 2 1 0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 0.07 3 1 -0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 0.06 4 6 0.35 -0.05 -0.24 -0.03 0.02 -0.18 -0.02 0.00 0.05 5 1 0.13 -0.04 -0.08 -0.07 -0.02 -0.33 -0.04 0.00 0.06 6 6 0.02 -0.07 0.02 -0.02 0.22 -0.10 0.00 0.00 0.05 7 1 -0.11 -0.03 0.04 -0.04 0.36 -0.20 0.00 0.00 0.05 8 6 0.35 0.05 -0.24 0.03 0.02 0.18 -0.02 0.00 0.05 9 1 0.13 0.04 -0.08 0.07 -0.02 0.33 -0.04 0.00 0.06 10 6 0.02 0.07 0.02 0.02 0.22 0.10 0.00 0.00 0.05 11 1 -0.11 0.03 0.04 0.04 0.36 0.20 0.00 0.00 0.05 12 6 0.00 0.00 -0.02 -0.02 -0.08 0.04 -0.25 0.00 0.20 13 6 0.00 0.00 -0.02 0.02 -0.08 -0.04 -0.25 0.00 0.20 14 6 -0.05 -0.02 0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 15 6 -0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 16 6 -0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 17 6 -0.05 0.02 0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 18 1 0.04 -0.01 -0.06 -0.04 -0.10 0.07 -0.37 0.00 0.31 19 1 0.04 0.01 -0.06 0.04 -0.10 -0.07 -0.37 0.00 0.31 20 1 0.10 0.05 -0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 21 1 0.10 -0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 22 8 0.02 0.00 -0.01 0.10 -0.03 -0.18 0.26 0.08 -0.26 23 8 0.02 0.00 -0.01 -0.10 -0.03 0.18 0.26 -0.08 -0.26 4 5 6 A A A Frequencies -- 126.9476 132.7876 185.4220 Red. masses -- 4.5343 5.3487 6.5373 Frc consts -- 0.0431 0.0556 0.1324 IR Inten -- 0.8173 0.2015 5.4262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 2 1 0.00 0.40 0.00 0.09 0.00 0.16 0.00 -0.10 0.00 3 1 0.00 0.13 0.00 -0.05 0.00 0.05 0.00 0.38 0.00 4 6 0.25 0.04 -0.02 0.13 0.00 -0.01 -0.22 0.17 0.18 5 1 0.41 0.07 0.02 0.13 0.00 0.00 -0.13 0.19 0.20 6 6 0.14 -0.03 0.00 0.26 0.00 -0.04 -0.08 0.06 0.08 7 1 0.25 -0.10 0.00 0.35 0.00 -0.08 -0.14 0.00 0.16 8 6 -0.25 0.04 0.02 0.13 0.00 -0.01 0.22 0.17 -0.18 9 1 -0.41 0.07 -0.02 0.12 0.00 0.00 0.13 0.19 -0.20 10 6 -0.14 -0.03 0.00 0.26 0.00 -0.04 0.08 0.06 -0.08 11 1 -0.26 -0.10 0.00 0.35 0.00 -0.08 0.14 0.00 -0.16 12 6 -0.02 0.02 0.00 -0.21 0.00 0.08 -0.02 -0.05 -0.04 13 6 0.02 0.02 0.00 -0.21 0.00 0.08 0.02 -0.05 0.04 14 6 0.06 -0.03 0.00 -0.08 -0.01 -0.02 0.05 -0.09 0.06 15 6 0.03 -0.09 -0.01 0.04 0.00 -0.14 -0.11 -0.13 0.12 16 6 -0.03 -0.09 0.01 0.04 0.00 -0.14 0.11 -0.13 -0.12 17 6 -0.06 -0.03 0.00 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 18 1 -0.04 0.05 -0.01 -0.31 0.00 0.18 -0.04 0.00 -0.06 19 1 0.04 0.05 0.01 -0.31 0.00 0.18 0.04 0.00 0.06 20 1 0.01 -0.11 0.02 0.05 -0.01 -0.14 -0.02 -0.17 0.10 21 1 -0.01 -0.11 -0.02 0.05 0.01 -0.14 0.02 -0.17 -0.10 22 8 0.19 -0.01 -0.01 -0.14 -0.03 0.07 0.17 -0.06 -0.02 23 8 -0.19 -0.01 0.01 -0.14 0.03 0.07 -0.17 -0.06 0.02 7 8 9 A A A Frequencies -- 273.0479 284.5206 403.1535 Red. masses -- 4.3692 3.6736 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8331 16.3318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.24 0.00 -0.04 0.10 0.00 -0.10 2 1 0.00 -0.03 0.00 0.20 0.00 -0.22 0.03 0.00 -0.36 3 1 0.00 -0.06 0.00 0.41 0.00 -0.03 0.33 0.00 -0.09 4 6 0.00 -0.03 -0.01 0.14 0.00 0.06 -0.04 0.01 0.01 5 1 0.00 -0.03 -0.02 0.18 0.00 0.04 0.00 0.00 -0.02 6 6 0.01 -0.02 -0.01 -0.15 0.00 0.14 0.09 0.01 -0.05 7 1 0.03 -0.01 -0.03 -0.39 0.00 0.24 0.22 0.01 -0.10 8 6 0.00 -0.03 0.01 0.14 0.00 0.06 -0.04 -0.01 0.01 9 1 0.00 -0.03 0.02 0.18 0.00 0.04 0.00 0.00 -0.02 10 6 -0.01 -0.02 0.01 -0.15 0.00 0.14 0.09 -0.01 -0.05 11 1 -0.03 -0.01 0.03 -0.39 0.00 0.24 0.22 -0.01 -0.10 12 6 0.25 -0.01 -0.21 -0.05 0.00 -0.03 0.12 0.02 0.16 13 6 -0.25 -0.01 0.21 -0.05 0.00 -0.03 0.12 -0.02 0.16 14 6 -0.13 0.01 0.08 0.00 -0.02 -0.05 -0.01 0.05 0.11 15 6 -0.03 0.01 0.00 0.05 0.00 -0.06 0.04 0.04 0.17 16 6 0.03 0.01 0.00 0.05 0.00 -0.06 0.04 -0.04 0.17 17 6 0.13 0.01 -0.08 0.00 0.02 -0.05 -0.01 -0.05 0.11 18 1 0.45 -0.03 -0.38 -0.10 -0.01 0.03 0.18 0.02 0.10 19 1 -0.45 -0.03 0.38 -0.10 0.01 0.03 0.18 -0.02 0.10 20 1 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.06 -0.01 0.20 21 1 0.01 0.01 0.01 0.00 0.00 -0.03 0.06 0.01 0.20 22 8 0.07 0.05 -0.08 -0.08 -0.03 -0.05 -0.23 0.06 -0.26 23 8 -0.07 0.05 0.08 -0.08 0.03 -0.05 -0.23 -0.06 -0.26 10 11 12 A A A Frequencies -- 436.0905 455.7269 472.8031 Red. masses -- 5.2223 9.5933 2.3254 Frc consts -- 0.5852 1.1739 0.3063 IR Inten -- 2.5267 1.3762 7.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.10 0.00 -0.03 -0.15 0.00 0.13 2 1 0.00 -0.05 0.00 0.07 0.00 -0.11 -0.02 0.00 0.60 3 1 0.00 -0.07 0.00 0.18 0.00 -0.02 -0.58 0.00 0.11 4 6 0.01 -0.06 -0.01 0.05 0.00 0.02 0.07 -0.01 -0.05 5 1 0.09 -0.05 -0.04 0.06 0.00 0.01 0.08 0.00 -0.06 6 6 0.11 -0.05 -0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 7 1 0.25 -0.05 -0.10 -0.07 0.00 0.05 -0.18 -0.01 0.05 8 6 -0.01 -0.06 0.01 0.05 0.00 0.02 0.07 0.01 -0.05 9 1 -0.09 -0.05 0.04 0.06 0.00 0.01 0.08 0.00 -0.06 10 6 -0.11 -0.05 0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 11 1 -0.25 -0.05 0.10 -0.07 0.00 0.05 -0.18 0.01 0.05 12 6 -0.09 0.07 0.03 0.08 -0.04 0.04 0.05 0.00 0.06 13 6 0.09 0.07 -0.03 0.08 0.04 0.04 0.05 0.00 0.06 14 6 -0.05 0.05 0.09 -0.07 0.34 0.00 0.06 0.03 -0.01 15 6 -0.22 -0.05 0.24 -0.12 0.04 -0.18 0.08 0.01 -0.05 16 6 0.22 -0.05 -0.24 -0.12 -0.04 -0.18 0.08 -0.01 -0.05 17 6 0.05 0.05 -0.09 -0.07 -0.34 0.00 0.06 -0.03 -0.01 18 1 -0.18 0.13 0.06 0.11 0.19 -0.20 -0.02 0.02 0.12 19 1 0.18 0.13 -0.06 0.11 -0.19 -0.20 -0.02 -0.02 0.12 20 1 -0.19 -0.19 0.32 -0.04 -0.18 -0.07 0.15 -0.01 -0.07 21 1 0.19 -0.19 -0.32 -0.04 0.18 -0.07 0.15 0.01 -0.07 22 8 -0.08 0.07 -0.12 0.00 0.38 0.10 -0.06 0.02 -0.04 23 8 0.08 0.07 0.12 0.00 -0.38 0.10 -0.06 -0.02 -0.04 13 14 15 A A A Frequencies -- 477.8509 569.7900 585.8108 Red. masses -- 5.1127 3.0217 2.2526 Frc consts -- 0.6878 0.5780 0.4555 IR Inten -- 0.5519 1.1617 0.3698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.02 2 1 0.00 0.05 0.00 0.00 -0.27 0.00 -0.04 0.00 -0.12 3 1 0.00 0.01 0.00 0.00 0.10 0.00 0.08 0.00 -0.02 4 6 0.03 0.01 0.00 -0.13 0.02 0.05 -0.02 0.00 0.01 5 1 -0.02 0.02 0.03 -0.11 0.02 0.05 -0.04 0.00 0.02 6 6 -0.02 0.00 0.02 0.23 0.01 -0.07 0.01 0.00 0.00 7 1 -0.05 -0.01 0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 8 6 -0.03 0.01 0.00 0.13 0.02 -0.05 -0.02 0.00 0.01 9 1 0.02 0.02 -0.03 0.11 0.02 -0.05 -0.04 0.00 0.02 10 6 0.02 0.00 -0.02 -0.23 0.01 0.07 0.01 0.00 0.00 11 1 0.05 -0.01 -0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 12 6 -0.11 -0.05 -0.18 0.00 -0.05 -0.02 0.03 0.00 0.01 13 6 0.11 -0.05 0.18 0.00 -0.05 0.02 0.03 0.00 0.01 14 6 0.15 -0.02 0.16 0.04 0.00 -0.01 0.16 0.04 -0.14 15 6 0.22 0.06 0.08 0.04 0.06 -0.02 -0.05 0.00 0.04 16 6 -0.22 0.06 -0.08 -0.04 0.06 0.02 -0.05 0.00 0.04 17 6 -0.15 -0.02 -0.16 -0.04 0.00 0.01 0.16 -0.04 -0.14 18 1 -0.19 0.19 -0.32 0.01 -0.06 -0.02 -0.45 0.03 0.42 19 1 0.19 0.19 0.32 -0.01 -0.06 0.02 -0.45 -0.03 0.42 20 1 0.32 -0.12 0.15 0.09 0.11 -0.07 -0.19 -0.02 0.11 21 1 -0.32 -0.12 -0.15 -0.09 0.11 0.07 -0.19 0.02 0.11 22 8 -0.09 -0.03 -0.11 0.02 -0.01 0.04 -0.04 0.00 0.04 23 8 0.09 -0.03 0.11 -0.02 -0.01 -0.04 -0.04 0.00 0.04 16 17 18 A A A Frequencies -- 630.0202 761.8236 776.1372 Red. masses -- 5.8633 3.7687 3.6843 Frc consts -- 1.3712 1.2887 1.3076 IR Inten -- 0.6644 5.9616 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.16 0.00 -0.11 0.00 0.02 0.00 2 1 0.00 -0.14 0.00 -0.24 0.00 -0.46 0.00 0.12 0.00 3 1 0.00 0.10 0.00 0.22 0.00 -0.10 0.00 -0.09 0.00 4 6 -0.07 0.02 0.03 0.00 -0.12 0.01 0.02 0.02 -0.04 5 1 0.02 0.02 -0.01 -0.09 -0.09 0.17 -0.17 0.03 0.12 6 6 0.05 0.03 0.00 0.03 -0.03 0.11 -0.01 -0.05 -0.05 7 1 0.13 0.02 -0.03 0.04 0.08 0.03 -0.06 -0.03 -0.04 8 6 0.07 0.02 -0.03 0.00 0.12 0.01 -0.02 0.02 0.04 9 1 -0.02 0.02 0.01 -0.09 0.09 0.17 0.17 0.03 -0.12 10 6 -0.05 0.03 0.00 0.03 0.03 0.11 0.01 -0.05 0.05 11 1 -0.13 0.02 0.03 0.04 -0.08 0.03 0.06 -0.03 0.04 12 6 0.07 0.29 -0.01 0.11 0.02 0.14 0.01 0.13 -0.04 13 6 -0.07 0.29 0.01 0.11 -0.02 0.14 -0.01 0.13 0.04 14 6 0.03 -0.04 -0.07 0.01 -0.05 -0.01 0.04 -0.12 -0.05 15 6 0.05 -0.24 -0.14 -0.10 -0.06 -0.16 -0.07 0.18 0.06 16 6 -0.05 -0.24 0.14 -0.10 0.06 -0.16 0.07 0.18 -0.06 17 6 -0.03 -0.04 0.07 0.01 0.05 -0.01 -0.04 -0.12 0.05 18 1 0.09 0.38 -0.11 0.16 0.07 0.06 -0.01 0.30 -0.16 19 1 -0.09 0.38 0.11 0.16 -0.07 0.06 0.01 0.30 0.16 20 1 0.11 -0.21 -0.18 0.20 -0.08 -0.28 -0.31 0.34 0.06 21 1 -0.11 -0.21 0.18 0.20 0.08 -0.28 0.31 0.33 -0.06 22 8 -0.12 -0.06 -0.10 0.00 -0.07 -0.01 0.03 -0.16 0.00 23 8 0.12 -0.06 0.10 0.00 0.07 -0.01 -0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.4006 792.6476 808.2587 Red. masses -- 1.9716 6.5839 1.5890 Frc consts -- 0.7020 2.4372 0.6116 IR Inten -- 14.3707 0.6106 25.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.07 0.00 0.02 0.00 -0.04 0.00 -0.04 2 1 0.19 0.00 0.24 0.00 0.02 0.00 -0.05 0.00 -0.05 3 1 -0.06 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.04 4 6 -0.03 0.08 -0.01 0.00 -0.01 -0.01 -0.02 -0.06 -0.01 5 1 -0.45 0.04 0.10 0.27 0.00 -0.11 -0.29 -0.06 0.16 6 6 0.04 0.00 -0.07 -0.03 -0.02 -0.01 0.07 -0.02 0.03 7 1 -0.40 -0.03 0.13 0.01 -0.01 -0.03 -0.36 0.08 0.12 8 6 -0.03 -0.08 -0.01 0.00 -0.01 0.01 -0.02 0.05 -0.01 9 1 -0.45 -0.04 0.10 -0.27 0.00 0.11 -0.30 0.06 0.17 10 6 0.04 0.00 -0.07 0.03 -0.02 0.01 0.07 0.02 0.03 11 1 -0.40 0.03 0.13 -0.01 -0.01 0.03 -0.36 -0.08 0.12 12 6 0.05 0.01 0.06 0.11 -0.07 -0.12 -0.03 -0.01 -0.08 13 6 0.05 -0.01 0.06 -0.11 -0.07 0.12 -0.03 0.01 -0.08 14 6 0.00 -0.03 0.00 0.32 0.10 -0.26 0.00 0.03 0.02 15 6 -0.07 -0.02 -0.05 -0.10 -0.05 0.11 0.05 0.00 0.05 16 6 -0.07 0.02 -0.05 0.10 -0.05 -0.11 0.05 0.00 0.05 17 6 0.00 0.03 0.00 -0.32 0.10 0.26 0.00 -0.03 0.02 18 1 0.03 0.04 0.07 0.26 -0.13 -0.21 -0.17 -0.04 0.07 19 1 0.03 -0.04 0.07 -0.26 -0.13 0.21 -0.17 0.04 0.07 20 1 -0.07 -0.05 -0.03 -0.12 -0.06 0.13 0.38 0.08 -0.14 21 1 -0.07 0.05 -0.03 0.12 -0.06 -0.13 0.38 -0.08 -0.14 22 8 0.00 -0.03 0.00 -0.08 0.04 0.06 -0.01 0.04 0.00 23 8 0.00 0.03 0.00 0.08 0.04 -0.06 -0.01 -0.04 0.00 22 23 24 A A A Frequencies -- 808.5808 849.3843 855.7059 Red. masses -- 2.8372 1.4358 1.5633 Frc consts -- 1.0929 0.6103 0.6744 IR Inten -- 1.5222 7.2247 1.9763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.04 0.00 0.06 0.00 0.08 0.00 2 1 0.00 -0.18 0.00 0.00 0.00 -0.06 0.00 -0.13 0.00 3 1 0.00 0.13 0.00 0.14 0.00 0.07 0.00 0.08 0.00 4 6 0.03 -0.09 0.11 -0.01 0.07 0.00 -0.07 0.01 -0.03 5 1 0.41 -0.14 -0.33 -0.02 0.05 -0.05 0.57 0.05 -0.21 6 6 0.00 0.14 0.17 -0.05 0.00 0.00 -0.08 -0.06 -0.06 7 1 0.22 0.03 0.17 0.32 -0.11 -0.05 0.13 0.00 -0.20 8 6 -0.03 -0.10 -0.11 -0.01 -0.07 0.00 0.07 0.01 0.03 9 1 -0.40 -0.15 0.32 -0.02 -0.05 -0.05 -0.57 0.05 0.21 10 6 -0.01 0.14 -0.17 -0.05 0.00 0.00 0.08 -0.06 0.06 11 1 -0.20 0.03 -0.17 0.32 0.11 -0.05 -0.13 0.00 0.20 12 6 -0.01 0.02 -0.01 0.06 0.00 -0.04 -0.03 0.00 -0.01 13 6 0.01 0.02 0.02 0.06 0.00 -0.04 0.03 0.00 0.01 14 6 0.00 -0.03 0.00 -0.05 -0.01 0.04 -0.02 -0.01 0.02 15 6 -0.04 0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 16 6 0.03 0.06 0.00 -0.02 0.01 -0.01 0.02 0.02 0.03 17 6 0.00 -0.03 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 18 1 -0.03 0.08 -0.05 -0.28 0.01 0.26 -0.05 0.04 -0.02 19 1 0.03 0.07 0.04 -0.28 -0.01 0.26 0.05 0.04 0.02 20 1 -0.01 0.13 -0.06 0.37 0.07 -0.24 0.09 0.09 -0.12 21 1 0.00 0.14 0.06 0.37 -0.07 -0.24 -0.09 0.09 0.12 22 8 0.01 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0171 917.3043 931.1888 Red. masses -- 1.6849 1.7410 2.0610 Frc consts -- 0.7776 0.8631 1.0529 IR Inten -- 50.6614 3.7060 3.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.14 0.00 -0.02 0.00 -0.02 0.00 2 1 0.02 0.00 0.09 0.24 0.00 0.38 0.00 -0.28 0.00 3 1 -0.14 0.00 -0.06 -0.26 0.00 -0.03 0.00 -0.07 0.00 4 6 0.01 -0.05 0.01 -0.03 -0.13 -0.03 -0.01 0.04 -0.01 5 1 0.23 -0.03 -0.04 -0.35 -0.20 -0.06 0.13 0.06 -0.04 6 6 0.03 0.01 -0.01 -0.04 0.00 0.05 -0.05 -0.01 0.03 7 1 -0.21 0.10 0.01 0.32 0.12 -0.19 0.29 -0.11 -0.03 8 6 0.01 0.05 0.01 -0.03 0.13 -0.03 0.01 0.04 0.01 9 1 0.23 0.03 -0.04 -0.35 0.20 -0.06 -0.13 0.06 0.04 10 6 0.03 -0.01 -0.01 -0.04 0.00 0.05 0.05 -0.01 -0.03 11 1 -0.21 -0.10 0.01 0.32 -0.12 -0.19 -0.29 -0.11 0.03 12 6 0.08 0.00 -0.04 0.00 0.00 -0.01 0.09 0.03 0.09 13 6 0.08 0.00 -0.04 0.00 0.00 -0.01 -0.09 0.03 -0.09 14 6 -0.09 -0.02 0.08 0.00 0.00 0.01 -0.01 0.00 0.00 15 6 0.00 0.02 -0.03 0.01 0.00 -0.01 0.13 0.03 0.08 16 6 0.00 -0.02 -0.03 0.01 0.00 -0.01 -0.13 0.03 -0.08 17 6 -0.09 0.02 0.08 0.00 0.00 0.01 0.01 0.00 0.00 18 1 -0.32 0.02 0.31 -0.02 0.00 0.01 0.16 -0.12 0.15 19 1 -0.32 -0.02 0.31 -0.02 0.00 0.01 -0.16 -0.12 -0.15 20 1 -0.32 -0.09 0.18 -0.05 -0.04 0.04 -0.20 -0.22 0.38 21 1 -0.32 0.09 0.18 -0.05 0.04 0.04 0.20 -0.22 -0.38 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 968.8423 980.3989 984.5605 Red. masses -- 1.3749 1.8587 1.6864 Frc consts -- 0.7604 1.0526 0.9632 IR Inten -- 13.2117 6.0752 1.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.15 0.00 0.03 0.00 0.19 2 1 0.00 0.14 0.00 0.00 0.41 0.00 -0.08 0.00 -0.22 3 1 0.00 0.00 0.00 0.00 0.67 0.00 0.44 0.00 0.22 4 6 0.03 0.00 -0.02 -0.03 -0.14 0.01 -0.04 -0.09 -0.03 5 1 -0.28 -0.02 0.09 -0.14 -0.19 -0.08 0.10 -0.18 -0.46 6 6 -0.10 0.01 0.03 -0.01 0.02 -0.02 0.02 0.03 -0.02 7 1 0.58 -0.05 -0.19 -0.02 0.20 -0.16 -0.20 0.15 -0.03 8 6 -0.03 0.00 0.02 0.03 -0.14 -0.01 -0.04 0.09 -0.03 9 1 0.28 -0.02 -0.09 0.14 -0.19 0.08 0.10 0.18 -0.46 10 6 0.10 0.01 -0.03 0.01 0.02 0.02 0.02 -0.03 -0.02 11 1 -0.58 -0.05 0.19 0.02 0.20 0.16 -0.20 -0.15 -0.03 12 6 -0.03 -0.01 -0.03 0.03 0.01 0.04 0.00 0.00 0.01 13 6 0.03 -0.01 0.03 -0.03 0.01 -0.04 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 15 6 -0.03 -0.02 -0.03 0.03 0.01 0.04 -0.01 0.01 0.01 16 6 0.03 -0.02 0.03 -0.03 0.01 -0.04 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 18 1 -0.05 0.03 -0.05 0.07 -0.05 0.06 0.01 0.01 -0.01 19 1 0.05 0.03 0.05 -0.07 -0.05 -0.06 0.01 -0.01 -0.01 20 1 -0.08 0.02 -0.03 0.06 -0.04 0.06 0.04 0.05 -0.05 21 1 0.08 0.02 0.03 -0.06 -0.04 -0.06 0.04 -0.05 -0.05 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1564 1017.9115 1029.6384 Red. masses -- 1.4828 1.2998 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0687 1.0564 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 0.17 0.00 0.31 0.00 0.12 0.00 0.00 0.03 0.00 3 1 -0.33 0.00 -0.11 0.00 -0.23 0.00 0.00 -0.04 0.00 4 6 -0.07 0.00 0.04 0.02 0.01 0.01 0.00 0.00 0.00 5 1 0.38 0.02 -0.16 -0.02 0.03 0.09 0.00 0.01 0.02 6 6 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.10 0.00 0.10 0.01 -0.05 0.02 0.00 -0.01 8 6 -0.07 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 9 1 0.38 -0.02 -0.16 0.02 0.03 -0.09 0.00 0.01 -0.02 10 6 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 -0.10 0.00 -0.09 0.01 0.05 -0.02 0.00 0.01 12 6 0.01 0.01 0.03 0.03 0.02 0.06 0.09 0.01 -0.06 13 6 0.01 -0.01 0.03 -0.03 0.02 -0.06 -0.09 0.01 0.06 14 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.00 15 6 -0.04 0.02 0.02 -0.02 0.01 0.07 0.00 0.00 0.01 16 6 -0.04 -0.02 0.02 0.02 0.01 -0.07 0.00 0.00 -0.01 17 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 18 1 0.02 0.09 -0.04 0.18 -0.06 -0.01 -0.49 0.00 0.48 19 1 0.02 -0.09 -0.04 -0.18 -0.06 0.01 0.49 0.00 -0.48 20 1 0.21 0.25 -0.23 0.58 0.09 -0.23 0.11 0.02 -0.04 21 1 0.20 -0.25 -0.23 -0.58 0.09 0.23 -0.11 0.02 0.04 22 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1082.3444 1099.0136 1109.1462 Red. masses -- 1.5309 1.1950 1.1895 Frc consts -- 1.0566 0.8504 0.8621 IR Inten -- 22.9923 0.4693 19.1942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 -0.02 0.00 0.01 0.00 0.03 2 1 -0.05 0.00 -0.09 0.00 -0.37 0.00 0.01 0.00 0.01 3 1 0.10 0.00 0.04 0.00 0.00 0.00 0.05 0.00 0.04 4 6 0.05 -0.03 0.00 0.04 -0.04 0.05 0.02 -0.01 0.03 5 1 -0.12 0.00 0.23 0.15 0.08 0.49 0.11 0.08 0.34 6 6 -0.02 -0.01 -0.03 -0.02 0.03 -0.03 -0.03 0.03 -0.05 7 1 0.02 0.04 -0.09 -0.05 0.31 -0.24 -0.06 0.44 -0.35 8 6 0.05 0.03 0.00 -0.04 -0.04 -0.05 0.02 0.01 0.03 9 1 -0.12 0.00 0.24 -0.15 0.08 -0.49 0.12 -0.08 0.34 10 6 -0.02 0.01 -0.03 0.02 0.03 0.03 -0.03 -0.03 -0.05 11 1 0.02 -0.04 -0.09 0.05 0.31 0.24 -0.06 -0.44 -0.35 12 6 0.04 0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 6 0.04 -0.03 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 14 6 -0.07 -0.01 -0.06 0.00 0.00 0.00 0.02 0.00 0.01 15 6 0.04 0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.01 16 6 0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 0.01 -0.01 17 6 -0.07 0.01 -0.06 0.00 0.00 0.00 0.02 0.00 0.01 18 1 -0.11 0.35 -0.10 -0.01 0.00 -0.01 0.05 -0.15 0.05 19 1 -0.11 -0.35 -0.10 0.01 0.00 0.01 0.05 0.15 0.05 20 1 -0.17 0.44 -0.11 -0.06 -0.01 0.03 0.10 -0.05 -0.03 21 1 -0.17 -0.44 -0.11 0.06 -0.01 -0.03 0.10 0.05 -0.03 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6780 1145.7170 1165.0044 Red. masses -- 2.3264 1.1513 1.1242 Frc consts -- 1.7492 0.8905 0.8990 IR Inten -- 4.0008 1.6979 13.9209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 0.01 2 1 -0.07 0.00 -0.10 0.00 0.78 0.00 0.02 0.00 0.04 3 1 -0.07 0.00 -0.06 0.00 -0.47 0.00 0.00 0.00 0.01 4 6 0.02 0.13 -0.06 -0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 -0.27 0.05 -0.29 0.17 0.03 0.09 0.07 0.02 0.04 6 6 0.03 0.14 0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 7 1 0.01 0.48 -0.11 0.01 0.11 -0.08 -0.02 0.05 -0.05 8 6 0.02 -0.13 -0.06 0.05 -0.01 -0.05 -0.01 0.00 0.01 9 1 -0.27 -0.05 -0.29 -0.17 0.03 -0.09 0.07 -0.02 0.04 10 6 0.03 -0.14 0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 11 1 0.01 -0.48 -0.11 -0.01 0.11 0.08 -0.02 -0.05 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 15 6 0.02 0.00 0.00 0.02 0.00 -0.02 0.01 -0.05 0.02 16 6 0.02 0.00 0.00 -0.02 0.00 0.02 0.01 0.05 0.02 17 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 18 1 -0.04 0.10 -0.04 0.01 -0.01 0.01 -0.18 0.47 -0.21 19 1 -0.04 -0.10 -0.04 -0.01 -0.01 -0.01 -0.18 -0.47 -0.21 20 1 -0.09 0.04 0.03 -0.13 -0.04 0.07 0.18 -0.36 0.14 21 1 -0.09 -0.04 0.03 0.13 -0.04 -0.07 0.18 0.36 0.14 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1246.1221 1297.9163 1322.9776 Red. masses -- 1.9885 1.6908 1.5900 Frc consts -- 1.8192 1.6782 1.6396 IR Inten -- 0.0076 3.0843 1.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.06 0.00 2 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 0.03 0.00 3 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 -0.04 0.00 4 6 0.01 0.01 -0.01 -0.01 -0.06 0.00 -0.06 -0.08 -0.10 5 1 -0.01 0.01 0.01 -0.11 -0.11 -0.12 0.18 0.09 0.44 6 6 0.00 0.00 -0.01 0.02 -0.01 0.06 0.00 0.07 0.01 7 1 -0.01 -0.02 0.01 -0.01 0.15 -0.05 0.07 -0.37 0.32 8 6 -0.01 0.01 0.01 0.01 -0.06 0.00 0.06 -0.08 0.10 9 1 0.01 0.01 -0.01 0.11 -0.11 0.12 -0.18 0.09 -0.44 10 6 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.00 0.07 -0.01 11 1 0.01 -0.02 -0.01 0.01 0.15 0.05 -0.07 -0.37 -0.32 12 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.18 -0.35 0.21 0.01 -0.02 0.01 0.00 0.00 0.00 19 1 -0.18 -0.35 -0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 1 -0.29 0.37 -0.17 -0.02 0.03 -0.01 0.00 0.03 -0.02 21 1 0.29 0.37 0.17 0.02 0.03 0.01 -0.01 0.03 0.02 22 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1236 1391.4257 1392.5393 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7222 IR Inten -- 159.2048 0.9477 22.6431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 2 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 5 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.32 -0.25 -0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 -0.12 7 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 9 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.11 -0.12 11 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.11 0.03 12 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 0.00 0.01 0.00 13 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 14 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 15 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.10 0.00 16 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 17 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 18 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.02 -0.01 19 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.02 -0.01 20 1 -0.21 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.16 0.05 21 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.16 0.05 22 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 23 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 46 47 48 A A A Frequencies -- 1409.7102 1464.5058 1497.1483 Red. masses -- 2.3984 3.1479 1.4984 Frc consts -- 2.8082 3.9779 1.9789 IR Inten -- 0.7331 13.2177 4.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.06 0.00 -0.05 2 1 0.00 -0.05 0.00 0.06 0.00 0.14 0.15 0.00 0.64 3 1 0.00 -0.01 0.00 0.21 0.00 0.05 0.66 0.00 0.01 4 6 0.01 0.00 -0.01 -0.04 -0.03 -0.13 -0.01 -0.02 0.00 5 1 -0.02 0.00 0.01 0.12 0.12 0.38 0.03 0.01 0.09 6 6 0.00 0.00 0.00 0.01 0.12 0.04 0.00 0.10 -0.02 7 1 0.00 -0.01 0.01 0.08 -0.15 0.25 0.04 -0.08 0.12 8 6 -0.01 0.00 0.01 -0.04 0.03 -0.13 -0.01 0.02 0.00 9 1 0.02 0.00 -0.01 0.12 -0.12 0.38 0.03 -0.01 0.09 10 6 0.00 0.00 0.00 0.01 -0.12 0.04 0.00 -0.10 -0.02 11 1 0.00 -0.01 -0.01 0.08 0.15 0.25 0.04 0.08 0.12 12 6 0.10 -0.07 0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 13 6 -0.10 -0.07 -0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 14 6 0.09 0.00 0.09 0.02 0.01 0.01 0.00 -0.01 0.00 15 6 -0.08 0.06 -0.10 -0.05 0.24 -0.01 0.01 -0.09 0.01 16 6 0.08 0.06 0.10 -0.05 -0.24 -0.01 0.01 0.09 0.01 17 6 -0.09 0.00 -0.09 0.02 -0.01 0.01 0.00 0.01 0.00 18 1 -0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.06 -0.37 0.10 0.20 -0.19 0.16 -0.08 0.08 -0.07 21 1 -0.06 -0.37 -0.10 0.20 0.19 0.16 -0.08 -0.08 -0.07 22 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.02 0.00 23 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1509.0960 1509.6241 1670.3065 Red. masses -- 3.2084 2.0440 7.8221 Frc consts -- 4.3049 2.7445 12.8578 IR Inten -- 15.2185 0.6922 22.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 0.00 0.00 2 1 0.00 0.08 0.00 -0.10 0.00 -0.52 0.01 0.00 0.01 3 1 0.00 0.31 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.04 -0.18 0.00 -0.06 -0.01 0.00 0.00 0.00 5 1 0.09 0.17 0.16 0.06 0.00 0.19 0.01 0.00 0.00 6 6 0.06 -0.09 0.22 -0.01 0.17 -0.03 0.00 0.00 0.00 7 1 -0.03 0.50 -0.17 0.05 -0.17 0.22 0.00 0.00 0.00 8 6 0.06 0.04 0.18 0.00 0.06 -0.01 0.00 0.00 0.00 9 1 -0.09 0.17 -0.16 0.06 0.00 0.19 0.01 0.00 0.00 10 6 -0.06 -0.09 -0.22 -0.01 -0.17 -0.03 0.00 0.00 0.00 11 1 0.03 0.50 0.17 0.05 0.17 0.22 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.53 -0.05 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.53 -0.05 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.09 0.00 15 6 -0.01 0.00 0.00 0.01 -0.10 0.01 0.00 -0.03 0.00 16 6 0.01 0.00 0.00 0.01 0.10 0.01 0.00 0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.09 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 0.33 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 0.33 20 1 0.04 0.00 -0.02 -0.04 0.06 -0.07 -0.03 0.02 -0.02 21 1 -0.04 0.00 0.02 -0.04 -0.06 -0.07 -0.03 -0.02 -0.02 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.12 0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.12 0.02 52 53 54 A A A Frequencies -- 1748.6208 1750.6694 3018.9096 Red. masses -- 10.7582 9.9709 1.0716 Frc consts -- 19.3812 18.0049 5.7544 IR Inten -- 397.1841 82.1198 15.9975 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 -0.08 0.00 0.01 2 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 -0.26 3 1 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.16 4 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.03 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.04 0.00 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 -0.01 0.16 -0.02 0.00 0.00 0.00 13 6 0.00 -0.05 0.00 -0.01 -0.16 -0.02 0.00 0.00 0.00 14 6 -0.07 0.53 0.04 -0.07 0.49 0.04 0.00 0.00 0.00 15 6 0.01 -0.06 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 16 6 -0.01 -0.06 -0.01 0.02 0.08 0.01 0.00 0.00 0.00 17 6 0.07 0.52 -0.04 -0.07 -0.49 0.04 0.00 0.00 0.00 18 1 -0.08 0.18 -0.10 0.11 -0.19 0.16 0.00 0.00 0.00 19 1 0.08 0.18 0.10 0.11 0.19 0.16 0.00 0.00 0.00 20 1 -0.10 0.18 -0.08 -0.10 0.18 -0.07 0.00 0.00 0.00 21 1 0.09 0.18 0.08 -0.11 -0.18 -0.08 0.00 0.00 0.00 22 8 0.04 -0.33 -0.03 0.04 -0.30 -0.03 0.00 0.00 0.00 23 8 -0.04 -0.33 0.03 0.04 0.30 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6635 3189.0942 3189.9358 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1113 3.7685 2.1588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.07 0.08 0.40 0.37 0.43 19 1 0.00 0.00 0.00 -0.08 0.07 -0.08 -0.40 0.37 -0.43 20 1 -0.01 -0.02 -0.03 0.24 0.34 0.55 -0.04 -0.06 -0.10 21 1 -0.01 0.02 -0.03 -0.24 0.34 -0.55 0.05 -0.06 0.10 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 -- 3202.8826 3208.8217 3220.9461 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6045 6.6604 6.6419 IR Inten -- 7.0819 8.2255 0.0189 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.06 -0.39 0.10 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 0.33 0.44 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 9 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.06 -0.39 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 11 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 0.33 -0.44 12 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 16 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 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 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 19 1 0.09 -0.09 0.10 0.39 -0.36 0.43 0.00 0.00 0.00 20 1 0.23 0.34 0.54 -0.06 -0.08 -0.13 -0.01 -0.01 -0.02 21 1 0.23 -0.34 0.54 -0.06 0.08 -0.13 0.01 -0.01 0.02 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 -- 3228.7824 3237.0309 3247.0000 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7576 6.6453 3.2301 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 4 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 5 1 -0.09 0.58 -0.14 -0.08 0.55 -0.14 -0.05 0.34 -0.09 6 6 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 7 1 -0.11 -0.21 -0.27 0.12 0.23 0.31 0.18 0.35 0.46 8 6 0.01 0.05 0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 9 1 -0.09 -0.58 -0.14 0.09 0.55 0.14 -0.05 -0.34 -0.09 10 6 0.01 -0.02 0.02 0.01 -0.02 0.03 -0.02 0.03 -0.04 11 1 -0.11 0.21 -0.27 -0.12 0.23 -0.31 0.18 -0.35 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 21 1 -0.01 0.02 -0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.264941824.747662709.95729 X 0.99941 0.00010 0.03446 Y -0.00010 1.00000 0.00001 Z -0.03446 -0.00001 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05015 0.04747 0.03196 Rotational constants (GHZ): 1.04485 0.98904 0.66597 1 imaginary frequencies ignored. Zero-point vibrational energy 475619.2 (Joules/Mol) 113.67571 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.20 145.44 182.65 191.05 266.78 (Kelvin) 392.85 409.36 580.05 627.44 655.69 680.26 687.52 819.80 842.85 906.46 1096.09 1116.69 1118.50 1140.44 1162.90 1163.37 1222.07 1231.17 1273.34 1319.79 1339.77 1393.95 1410.57 1416.56 1446.19 1464.55 1481.42 1557.25 1581.23 1595.81 1625.35 1648.43 1676.18 1792.89 1867.41 1903.47 1903.68 2001.95 2003.55 2028.26 2107.09 2154.06 2171.25 2172.01 2403.20 2515.87 2518.82 4343.53 4518.71 4588.39 4589.60 4608.23 4616.77 4634.22 4645.49 4657.36 4671.70 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337774 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.792 27.076 Vibration 1 0.600 1.961 3.806 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.905 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147915D-66 -66.829986 -153.881730 Total V=0 0.312454D+17 16.494786 37.980649 Vib (Bot) 0.156629D-80 -80.805129 -186.060685 Vib (Bot) 1 0.246364D+01 0.391576 0.901638 Vib (Bot) 2 0.202986D+01 0.307465 0.707965 Vib (Bot) 3 0.160712D+01 0.206047 0.474441 Vib (Bot) 4 0.153419D+01 0.185879 0.428003 Vib (Bot) 5 0.108116D+01 0.033888 0.078030 Vib (Bot) 6 0.706689D+00 -0.150772 -0.347165 Vib (Bot) 7 0.674118D+00 -0.171264 -0.394350 Vib (Bot) 8 0.441083D+00 -0.355480 -0.818523 Vib (Bot) 9 0.397642D+00 -0.400508 -0.922204 Vib (Bot) 10 0.374540D+00 -0.426502 -0.982058 Vib (Bot) 11 0.355910D+00 -0.448660 -1.033077 Vib (Bot) 12 0.350642D+00 -0.455136 -1.047990 Vib (Bot) 13 0.270165D+00 -0.568371 -1.308722 Vib (Bot) 14 0.258606D+00 -0.587361 -1.352448 Vib (V=0) 0.330860D+03 2.519644 5.801694 Vib (V=0) 1 0.301386D+01 0.479123 1.103222 Vib (V=0) 2 0.259053D+01 0.413389 0.951863 Vib (V=0) 3 0.218310D+01 0.339073 0.780745 Vib (V=0) 4 0.211361D+01 0.325025 0.748398 Vib (V=0) 5 0.169117D+01 0.228188 0.525423 Vib (V=0) 6 0.136568D+01 0.135350 0.311656 Vib (V=0) 7 0.133931D+01 0.126880 0.292152 Vib (V=0) 8 0.116675D+01 0.066977 0.154221 Vib (V=0) 9 0.113884D+01 0.056463 0.130012 Vib (V=0) 10 0.112472D+01 0.051046 0.117538 Vib (V=0) 11 0.111374D+01 0.046782 0.107720 Vib (V=0) 12 0.111070D+01 0.045595 0.104987 Vib (V=0) 13 0.106832D+01 0.028702 0.066089 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104619D+07 6.019609 13.860661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007260 0.000000073 0.000004608 2 1 0.000000517 -0.000000313 -0.000004512 3 1 -0.000002878 0.000000201 -0.000000757 4 6 -0.000002408 -0.000000741 -0.000007446 5 1 -0.000001031 -0.000000185 -0.000000482 6 6 -0.000002401 -0.000015130 0.000000326 7 1 0.000002294 -0.000000730 0.000000574 8 6 -0.000005670 -0.000000644 -0.000008918 9 1 -0.000000117 0.000000348 -0.000000369 10 6 -0.000004782 0.000016808 0.000001466 11 1 0.000002189 0.000000525 -0.000000102 12 6 0.000000674 0.000000047 0.000001770 13 6 0.000001070 -0.000001022 0.000000597 14 6 -0.000001739 0.000000984 -0.000000056 15 6 0.000006622 0.000010544 0.000006013 16 6 0.000004207 -0.000011443 0.000003845 17 6 -0.000001954 -0.000000585 -0.000000228 18 1 0.000001169 0.000000189 0.000001635 19 1 0.000001118 0.000000202 0.000001869 20 1 -0.000002308 -0.000000453 -0.000000730 21 1 -0.000001266 0.000001270 -0.000000261 22 8 0.000000300 -0.000000583 0.000000794 23 8 -0.000000866 0.000000634 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016808 RMS 0.000004208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014674 RMS 0.000001743 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00501 0.00605 0.00847 Eigenvalues --- 0.01245 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01987 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07528 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13572 Eigenvalues --- 0.15564 0.15940 0.17624 0.20708 0.21718 Eigenvalues --- 0.22922 0.25021 0.25724 0.28519 0.30681 Eigenvalues --- 0.31427 0.31665 0.32533 0.33879 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36214 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39336 0.43236 Eigenvalues --- 0.55729 0.81313 0.81377 Eigenvectors required to have negative eigenvalues: R7 R12 D76 D78 D8 1 -0.57026 -0.57020 -0.14773 0.14771 -0.14537 D17 D85 D70 R21 D2 1 0.14536 0.11656 -0.11653 0.10919 -0.10847 Angle between quadratic step and forces= 83.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R2 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R3 2.85756 0.00000 0.00000 -0.00001 -0.00001 2.85756 R4 2.85755 0.00000 0.00000 0.00001 0.00001 2.85756 R5 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R6 2.65628 0.00000 0.00000 -0.00003 -0.00003 2.65625 R7 4.16594 0.00000 0.00000 0.00034 0.00034 4.16628 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64416 0.00001 0.00000 0.00006 0.00006 2.64422 R10 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R11 2.65626 0.00000 0.00000 -0.00001 -0.00001 2.65625 R12 4.16633 -0.00001 0.00000 -0.00005 -0.00005 4.16628 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R15 2.81285 0.00000 0.00000 0.00000 0.00000 2.81285 R16 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R17 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R18 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R19 2.79740 0.00000 0.00000 0.00001 0.00001 2.79740 R20 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R21 2.66464 0.00001 0.00000 -0.00001 -0.00001 2.66464 R22 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R23 2.79742 0.00000 0.00000 -0.00002 -0.00002 2.79741 R24 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R25 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 A1 1.88271 0.00000 0.00000 -0.00001 -0.00001 1.88270 A2 1.89057 0.00000 0.00000 0.00003 0.00003 1.89060 A3 1.89058 0.00000 0.00000 0.00003 0.00003 1.89060 A4 2.02701 0.00000 0.00000 -0.00002 -0.00002 2.02699 A5 2.02702 0.00000 0.00000 -0.00003 -0.00003 2.02699 A6 1.73715 0.00000 0.00000 0.00001 0.00001 1.73716 A7 2.15971 0.00000 0.00000 0.00002 0.00002 2.15973 A8 1.85839 0.00000 0.00000 0.00002 0.00002 1.85842 A9 1.55578 0.00000 0.00000 -0.00006 -0.00006 1.55572 A10 2.16622 0.00000 0.00000 0.00002 0.00002 2.16624 A11 1.77791 0.00000 0.00000 -0.00002 -0.00002 1.77789 A12 1.77565 0.00000 0.00000 -0.00006 -0.00006 1.77560 A13 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A14 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A15 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A16 2.15973 0.00000 0.00000 0.00000 0.00000 2.15973 A17 1.85841 0.00000 0.00000 0.00001 0.00001 1.85842 A18 1.55568 0.00000 0.00000 0.00004 0.00004 1.55572 A19 2.16625 0.00000 0.00000 -0.00001 -0.00001 2.16624 A20 1.77791 0.00000 0.00000 -0.00002 -0.00002 1.77789 A21 1.77561 0.00000 0.00000 -0.00002 -0.00002 1.77560 A22 1.90027 0.00000 0.00000 -0.00001 -0.00001 1.90026 A23 2.19028 0.00000 0.00000 0.00000 0.00000 2.19029 A24 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A25 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A26 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A27 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A28 2.12900 0.00000 0.00000 0.00000 0.00000 2.12899 A29 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A30 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A31 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A32 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A33 2.14288 0.00000 0.00000 -0.00001 -0.00001 2.14287 A34 1.73598 0.00000 0.00000 -0.00002 -0.00002 1.73596 A35 1.77601 0.00000 0.00000 0.00004 0.00004 1.77606 A36 1.59926 0.00000 0.00000 0.00000 0.00000 1.59927 A37 2.10667 0.00000 0.00000 -0.00001 -0.00001 2.10666 A38 1.99034 0.00000 0.00000 0.00000 0.00000 1.99034 A39 2.09244 0.00000 0.00000 -0.00001 -0.00001 2.09244 A40 1.77611 0.00000 0.00000 -0.00005 -0.00005 1.77606 A41 1.73598 0.00000 0.00000 -0.00002 -0.00002 1.73596 A42 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A43 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A44 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A45 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A46 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A47 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A48 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 D1 -1.23143 0.00000 0.00000 -0.00003 -0.00003 -1.23147 D2 1.46133 0.00000 0.00000 0.00011 0.00011 1.46144 D3 -3.04181 0.00000 0.00000 0.00003 0.00003 -3.04178 D4 0.88927 0.00000 0.00000 -0.00004 -0.00004 0.88923 D5 -2.70115 0.00000 0.00000 0.00010 0.00010 -2.70105 D6 -0.92110 0.00000 0.00000 0.00003 0.00003 -0.92108 D7 3.07882 0.00000 0.00000 -0.00008 -0.00008 3.07875 D8 -0.51160 0.00000 0.00000 0.00006 0.00006 -0.51153 D9 1.26845 0.00000 0.00000 -0.00001 -0.00001 1.26844 D10 1.23157 0.00000 0.00000 -0.00010 -0.00010 1.23147 D11 -1.46134 0.00000 0.00000 -0.00010 -0.00010 -1.46144 D12 3.04187 0.00000 0.00000 -0.00009 -0.00009 3.04178 D13 -0.88914 0.00000 0.00000 -0.00009 -0.00009 -0.88923 D14 2.70113 0.00000 0.00000 -0.00009 -0.00009 2.70105 D15 0.92116 0.00000 0.00000 -0.00008 -0.00008 0.92108 D16 -3.07869 0.00000 0.00000 -0.00005 -0.00005 -3.07874 D17 0.51158 0.00000 0.00000 -0.00005 -0.00005 0.51153 D18 -1.26839 0.00000 0.00000 -0.00005 -0.00005 -1.26844 D19 -2.93012 0.00000 0.00000 -0.00001 -0.00001 -2.93013 D20 0.34077 0.00000 0.00000 -0.00006 -0.00006 0.34071 D21 -0.23947 0.00000 0.00000 0.00014 0.00014 -0.23933 D22 3.03142 0.00000 0.00000 0.00009 0.00009 3.03150 D23 1.73679 0.00000 0.00000 0.00007 0.00007 1.73686 D24 -1.27552 0.00000 0.00000 0.00002 0.00002 -1.27550 D25 -0.68130 0.00000 0.00000 -0.00003 -0.00003 -0.68133 D26 -2.85065 0.00000 0.00000 -0.00002 -0.00002 -2.85066 D27 1.43065 0.00000 0.00000 -0.00004 -0.00004 1.43061 D28 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D29 1.26191 0.00000 0.00000 -0.00002 -0.00002 1.26190 D30 -0.73997 0.00000 0.00000 -0.00004 -0.00004 -0.74001 D31 1.18019 0.00000 0.00000 -0.00002 -0.00002 1.18017 D32 -0.98916 0.00000 0.00000 -0.00001 -0.00001 -0.98916 D33 -2.99104 0.00000 0.00000 -0.00003 -0.00003 -2.99107 D34 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D35 3.01178 0.00000 0.00000 0.00006 0.00006 3.01184 D36 -3.01181 0.00000 0.00000 -0.00003 -0.00003 -3.01184 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.34073 0.00000 0.00000 0.00002 0.00002 -0.34071 D39 2.93013 0.00000 0.00000 -0.00001 -0.00001 2.93013 D40 -3.03152 0.00000 0.00000 0.00002 0.00002 -3.03150 D41 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D42 1.27543 0.00000 0.00000 0.00006 0.00006 1.27549 D43 -1.73689 0.00000 0.00000 0.00003 0.00003 -1.73686 D44 2.85070 0.00000 0.00000 -0.00004 -0.00004 2.85067 D45 0.68137 0.00000 0.00000 -0.00003 -0.00003 0.68134 D46 -1.43058 0.00000 0.00000 -0.00004 -0.00004 -1.43061 D47 -1.26186 0.00000 0.00000 -0.00003 -0.00003 -1.26189 D48 2.85199 0.00000 0.00000 -0.00003 -0.00003 2.85196 D49 0.74004 0.00000 0.00000 -0.00003 -0.00003 0.74001 D50 0.98922 0.00000 0.00000 -0.00006 -0.00006 0.98916 D51 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D52 2.99113 0.00000 0.00000 -0.00006 -0.00006 2.99107 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 3.08345 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08344 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.17846 0.00000 0.00000 0.00006 0.00006 0.17852 D58 -2.95597 0.00000 0.00000 0.00007 0.00007 -2.95590 D59 -3.01767 0.00000 0.00000 0.00005 0.00005 -3.01762 D60 0.13109 0.00000 0.00000 0.00006 0.00006 0.13115 D61 -0.17846 0.00000 0.00000 -0.00006 -0.00006 -0.17851 D62 2.95594 0.00000 0.00000 -0.00003 -0.00003 2.95590 D63 3.01768 0.00000 0.00000 -0.00006 -0.00006 3.01762 D64 -0.13111 0.00000 0.00000 -0.00004 -0.00004 -0.13115 D65 -1.74093 0.00000 0.00000 0.00004 0.00004 -1.74089 D66 0.17600 0.00000 0.00000 0.00007 0.00007 0.17608 D67 2.86531 0.00000 0.00000 0.00004 0.00004 2.86535 D68 1.40803 0.00000 0.00000 0.00001 0.00001 1.40804 D69 -2.95823 0.00000 0.00000 0.00005 0.00005 -2.95818 D70 -0.26892 0.00000 0.00000 0.00002 0.00002 -0.26890 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 1.89544 0.00000 0.00000 -0.00002 -0.00002 1.89541 D73 -1.72469 0.00000 0.00000 0.00009 0.00009 -1.72460 D74 -1.89544 0.00000 0.00000 0.00003 0.00003 -1.89542 D75 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D76 2.66308 0.00000 0.00000 0.00009 0.00009 2.66317 D77 1.72454 0.00000 0.00000 0.00006 0.00006 1.72460 D78 -2.66318 0.00000 0.00000 0.00001 0.00001 -2.66317 D79 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D80 1.74100 0.00000 0.00000 -0.00011 -0.00011 1.74089 D81 -1.40791 0.00000 0.00000 -0.00012 -0.00012 -1.40804 D82 -0.17604 0.00000 0.00000 -0.00004 -0.00004 -0.17608 D83 2.95823 0.00000 0.00000 -0.00005 -0.00005 2.95818 D84 -2.86521 0.00000 0.00000 -0.00014 -0.00014 -2.86535 D85 0.26906 0.00000 0.00000 -0.00016 -0.00016 0.26890 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.045132D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,16) 2.2045 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4056 -DE/DX = 0.0 ! ! R12 R(8,15) 2.2047 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.345 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0873 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4885 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0873 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4803 -DE/DX = 0.0 ! ! R20 R(14,22) 1.2273 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0862 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4803 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0862 -DE/DX = 0.0 ! ! R25 R(17,23) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3219 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.322 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.1394 -DE/DX = 0.0 ! ! A5 A(3,1,8) 116.1397 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5314 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7423 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4781 -DE/DX = 0.0 ! ! A9 A(1,4,16) 89.1398 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1152 -DE/DX = 0.0 ! ! A11 A(5,4,16) 101.8668 -DE/DX = 0.0 ! ! A12 A(6,4,16) 101.7375 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1734 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8769 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4942 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7436 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4788 -DE/DX = 0.0 ! ! A18 A(1,8,15) 89.1339 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1169 -DE/DX = 0.0 ! ! A20 A(9,8,15) 101.8666 -DE/DX = 0.0 ! ! A21 A(10,8,15) 101.7352 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.8772 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4939 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1735 -DE/DX = 0.0 ! ! A25 A(13,12,17) 121.9822 -DE/DX = 0.0 ! ! A26 A(13,12,18) 122.279 -DE/DX = 0.0 ! ! A27 A(17,12,18) 115.6617 -DE/DX = 0.0 ! ! A28 A(12,13,14) 121.9824 -DE/DX = 0.0 ! ! A29 A(12,13,19) 122.2788 -DE/DX = 0.0 ! ! A30 A(14,13,19) 115.6617 -DE/DX = 0.0 ! ! A31 A(13,14,15) 116.508 -DE/DX = 0.0 ! ! A32 A(13,14,22) 120.7127 -DE/DX = 0.0 ! ! A33 A(15,14,22) 122.778 -DE/DX = 0.0 ! ! A34 A(8,15,14) 99.4643 -DE/DX = 0.0 ! ! A35 A(8,15,16) 101.758 -DE/DX = 0.0 ! ! A36 A(8,15,20) 91.6311 -DE/DX = 0.0 ! ! A37 A(14,15,16) 120.7034 -DE/DX = 0.0 ! ! A38 A(14,15,20) 114.0382 -DE/DX = 0.0 ! ! A39 A(16,15,20) 119.8882 -DE/DX = 0.0 ! ! A40 A(4,16,15) 101.7635 -DE/DX = 0.0 ! ! A41 A(4,16,17) 99.4641 -DE/DX = 0.0 ! ! A42 A(4,16,21) 91.6329 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.7025 -DE/DX = 0.0 ! ! A44 A(15,16,21) 119.8874 -DE/DX = 0.0 ! ! A45 A(17,16,21) 114.0365 -DE/DX = 0.0 ! ! A46 A(12,17,16) 116.5081 -DE/DX = 0.0 ! ! A47 A(12,17,23) 120.7134 -DE/DX = 0.0 ! ! A48 A(16,17,23) 122.7771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -70.556 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 83.7282 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) -174.2828 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.9515 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.7644 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) -52.7754 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 176.4036 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -29.3123 -DE/DX = 0.0 ! ! D9 D(8,1,4,16) 72.6768 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 70.5635 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -83.7288 -DE/DX = 0.0 ! ! D12 D(2,1,8,15) 174.2863 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -50.9442 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 154.7635 -DE/DX = 0.0 ! ! D15 D(3,1,8,15) 52.7786 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -176.3961 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 29.3116 -DE/DX = 0.0 ! ! D18 D(4,1,8,15) -72.6733 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -167.8834 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 19.5244 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) -13.7204 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) 173.6874 -DE/DX = 0.0 ! ! D23 D(16,4,6,7) 99.5105 -DE/DX = 0.0 ! ! D24 D(16,4,6,10) -73.0817 -DE/DX = 0.0 ! ! D25 D(1,4,16,15) -39.0358 -DE/DX = 0.0 ! ! D26 D(1,4,16,17) -163.3302 -DE/DX = 0.0 ! ! D27 D(1,4,16,21) 81.9703 -DE/DX = 0.0 ! ! D28 D(5,4,16,15) -163.4033 -DE/DX = 0.0 ! ! D29 D(5,4,16,17) 72.3024 -DE/DX = 0.0 ! ! D30 D(5,4,16,21) -42.3971 -DE/DX = 0.0 ! ! D31 D(6,4,16,15) 67.6199 -DE/DX = 0.0 ! ! D32 D(6,4,16,17) -56.6744 -DE/DX = 0.0 ! ! D33 D(6,4,16,21) -171.3739 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0014 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) 172.5623 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) -172.5639 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) -0.0002 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) -19.5223 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) 167.8844 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) -173.6934 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 13.7133 -DE/DX = 0.0 ! ! D42 D(15,8,10,6) 73.077 -DE/DX = 0.0 ! ! D43 D(15,8,10,11) -99.5164 -DE/DX = 0.0 ! ! D44 D(1,8,15,14) 163.3332 -DE/DX = 0.0 ! ! D45 D(1,8,15,16) 39.0397 -DE/DX = 0.0 ! ! D46 D(1,8,15,20) -81.9659 -DE/DX = 0.0 ! ! D47 D(9,8,15,14) -72.2994 -DE/DX = 0.0 ! ! D48 D(9,8,15,16) 163.407 -DE/DX = 0.0 ! ! D49 D(9,8,15,20) 42.4014 -DE/DX = 0.0 ! ! D50 D(10,8,15,14) 56.6782 -DE/DX = 0.0 ! ! D51 D(10,8,15,16) -67.6154 -DE/DX = 0.0 ! ! D52 D(10,8,15,20) 171.379 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 0.0005 -DE/DX = 0.0 ! ! D54 D(17,12,13,19) 176.6684 -DE/DX = 0.0 ! ! D55 D(18,12,13,14) -176.6682 -DE/DX = 0.0 ! ! D56 D(18,12,13,19) -0.0002 -DE/DX = 0.0 ! ! D57 D(13,12,17,16) 10.2248 -DE/DX = 0.0 ! ! D58 D(13,12,17,23) -169.3648 -DE/DX = 0.0 ! ! D59 D(18,12,17,16) -172.8997 -DE/DX = 0.0 ! ! D60 D(18,12,17,23) 7.5107 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) -10.2248 -DE/DX = 0.0 ! ! D62 D(12,13,14,22) 169.3627 -DE/DX = 0.0 ! ! D63 D(19,13,14,15) 172.9003 -DE/DX = 0.0 ! ! D64 D(19,13,14,22) -7.5122 -DE/DX = 0.0 ! ! D65 D(13,14,15,8) -99.7478 -DE/DX = 0.0 ! ! D66 D(13,14,15,16) 10.0843 -DE/DX = 0.0 ! ! D67 D(13,14,15,20) 164.1703 -DE/DX = 0.0 ! ! D68 D(22,14,15,8) 80.674 -DE/DX = 0.0 ! ! D69 D(22,14,15,16) -169.4939 -DE/DX = 0.0 ! ! D70 D(22,14,15,20) -15.4079 -DE/DX = 0.0 ! ! D71 D(8,15,16,4) -0.0018 -DE/DX = 0.0 ! ! D72 D(8,15,16,17) 108.6005 -DE/DX = 0.0 ! ! D73 D(8,15,16,21) -98.8175 -DE/DX = 0.0 ! ! D74 D(14,15,16,4) -108.6008 -DE/DX = 0.0 ! ! D75 D(14,15,16,17) 0.0015 -DE/DX = 0.0 ! ! D76 D(14,15,16,21) 152.5834 -DE/DX = 0.0 ! ! D77 D(20,15,16,4) 98.8087 -DE/DX = 0.0 ! ! D78 D(20,15,16,17) -152.589 -DE/DX = 0.0 ! ! D79 D(20,15,16,21) -0.0071 -DE/DX = 0.0 ! ! D80 D(4,16,17,12) 99.7521 -DE/DX = 0.0 ! ! D81 D(4,16,17,23) -80.6675 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -10.0863 -DE/DX = 0.0 ! ! D83 D(15,16,17,23) 169.4941 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) -164.1644 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 16:29:31 2016.